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 2an4_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 0.000 177.305 177.300 0.009 0.000 1.155 14 P CA 0.000 63.105 63.100 0.008 0.000 0.800 14 P CB 0.000 31.704 31.700 0.007 0.000 0.726 15 D N -0.927 119.476 120.400 0.006 0.000 2.629 15 D HA 0.462 5.102 4.640 -0.001 0.000 0.250 15 D C 0.568 176.867 176.300 -0.002 0.000 1.126 15 D CA -0.051 53.952 54.000 0.005 0.000 0.852 15 D CB 1.659 42.462 40.800 0.005 0.000 1.335 15 D HN 0.324 nan 8.370 nan 0.000 0.518 16 S N 2.719 118.418 115.700 -0.002 0.000 2.446 16 S HA 0.024 4.494 4.470 -0.001 0.000 0.225 16 S C 2.124 176.701 174.600 -0.039 0.000 1.016 16 S CA 0.620 58.806 58.200 -0.024 0.000 0.943 16 S CB -0.260 62.931 63.200 -0.015 0.000 0.786 16 S HN 0.489 nan 8.310 nan 0.000 0.508 17 A N 3.652 126.463 122.820 -0.015 0.000 1.896 17 A HA -0.095 4.224 4.320 -0.001 0.000 0.220 17 A C 0.226 177.801 177.584 -0.016 0.000 1.206 17 A CA 2.138 54.169 52.037 -0.010 0.000 0.647 17 A CB -2.147 16.856 19.000 0.006 0.000 0.828 17 A HN 0.533 nan 8.150 nan 0.000 0.455 18 P HA -0.166 nan 4.420 nan 0.000 0.214 18 P C 1.791 179.081 177.300 -0.017 0.000 1.169 18 P CA 1.966 65.061 63.100 -0.008 0.000 0.908 18 P CB -0.507 31.191 31.700 -0.005 0.000 0.791 19 G N -0.509 108.272 108.800 -0.033 0.000 2.440 19 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.218 19 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.218 19 G C 1.522 176.381 174.900 -0.069 0.000 1.154 19 G CA 0.712 45.787 45.100 -0.042 0.000 0.767 19 G HN 0.341 nan 8.290 nan 0.000 0.552 20 Q N 0.091 119.816 119.800 -0.125 0.000 2.226 20 Q HA 0.023 4.363 4.340 -0.001 0.000 0.204 20 Q C 2.910 178.893 176.000 -0.028 0.000 0.975 20 Q CA 1.087 56.797 55.803 -0.155 0.000 0.866 20 Q CB -0.194 28.435 28.738 -0.182 0.000 0.915 20 Q HN 0.516 nan 8.270 nan 0.000 0.440 21 A N 0.808 123.627 122.820 -0.002 0.000 1.930 21 A HA 0.034 4.354 4.320 -0.001 0.000 0.215 21 A C 2.257 179.864 177.584 0.039 0.000 1.176 21 A CA 1.166 53.223 52.037 0.035 0.000 0.632 21 A CB -0.517 18.501 19.000 0.031 0.000 0.819 21 A HN 0.365 nan 8.150 nan 0.000 0.445 22 A N -0.311 122.522 122.820 0.021 0.000 1.877 22 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 22 A C 2.226 179.834 177.584 0.040 0.000 1.186 22 A CA 1.814 53.865 52.037 0.024 0.000 0.620 22 A CB -0.989 18.019 19.000 0.013 0.000 0.822 22 A HN 0.341 nan 8.150 nan 0.000 0.443 23 V N -0.046 119.898 119.914 0.051 0.000 2.233 23 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 23 V C 3.104 179.287 176.094 0.148 0.000 1.050 23 V CA 2.111 64.478 62.300 0.111 0.000 1.010 23 V CB -1.390 30.509 31.823 0.127 0.000 0.637 23 V HN 0.632 nan 8.190 nan 0.000 0.444 24 A N -0.563 122.300 122.820 0.072 0.000 1.892 24 A HA -0.312 4.007 4.320 -0.001 0.000 0.218 24 A C 2.573 180.285 177.584 0.214 0.000 1.188 24 A CA 2.676 54.782 52.037 0.115 0.000 0.631 24 A CB -1.006 18.105 19.000 0.184 0.000 0.822 24 A HN 0.517 nan 8.150 nan 0.000 0.447 25 S N -0.548 115.236 115.700 0.140 0.000 2.353 25 S HA -0.090 4.379 4.470 -0.001 0.000 0.222 25 S C 2.227 176.882 174.600 0.092 0.000 1.035 25 S CA 1.855 60.122 58.200 0.111 0.000 1.025 25 S CB -0.615 62.625 63.200 0.067 0.000 0.902 25 S HN 0.954 nan 8.310 nan 0.000 0.440 26 A N 0.096 122.942 122.820 0.043 0.000 1.892 26 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 26 A C 1.896 179.443 177.584 -0.062 0.000 1.188 26 A CA 1.786 53.792 52.037 -0.053 0.000 0.631 26 A CB -1.331 17.576 19.000 -0.154 0.000 0.822 26 A HN 0.732 nan 8.150 nan 0.000 0.447 27 Y N 0.111 120.466 120.300 0.091 0.000 2.716 27 Y HA -0.126 4.423 4.550 -0.001 0.000 0.302 27 Y C 2.368 178.392 175.900 0.206 0.000 1.160 27 Y CA 0.981 59.168 58.100 0.146 0.000 1.362 27 Y CB 0.094 38.589 38.460 0.058 0.000 0.988 27 Y HN 0.333 nan 8.280 nan 0.000 0.546 28 Q N -0.312 119.640 119.800 0.253 0.000 2.378 28 Q HA -0.049 4.290 4.340 -0.001 0.000 0.205 28 Q C 1.431 177.534 176.000 0.172 0.000 0.954 28 Q CA 0.933 56.862 55.803 0.209 0.000 0.901 28 Q CB 0.073 28.901 28.738 0.150 0.000 0.981 28 Q HN 0.384 nan 8.270 nan 0.000 0.483 29 R N -0.988 119.596 120.500 0.140 0.000 2.393 29 R HA 0.160 4.499 4.340 -0.001 0.000 0.244 29 R C -0.174 176.196 176.300 0.115 0.000 0.920 29 R CA -0.308 55.848 56.100 0.094 0.000 1.076 29 R CB -0.132 30.185 30.300 0.028 0.000 1.119 29 R HN -0.008 nan 8.270 nan 0.000 0.524 30 F N 2.119 122.106 119.950 0.063 0.000 2.541 30 F HA 0.037 4.563 4.527 -0.001 0.000 0.378 30 F C 0.079 175.948 175.800 0.116 0.000 1.068 30 F CA 0.134 58.193 58.000 0.098 0.000 1.199 30 F CB 0.421 39.563 39.000 0.236 0.000 1.091 30 F HN 0.018 nan 8.300 nan 0.000 0.555 31 E N 8.577 128.543 120.200 -0.390 0.000 2.063 31 E HA 0.162 4.512 4.350 -0.001 0.000 0.265 31 E C -1.900 174.529 176.600 -0.287 0.000 0.919 31 E CA -1.775 54.508 56.400 -0.194 0.000 0.756 31 E CB 1.298 30.929 29.700 -0.114 0.000 1.120 31 E HN 0.470 nan 8.360 nan 0.000 0.414 32 P HA -0.267 nan 4.420 nan 0.000 0.217 32 P C 1.271 178.636 177.300 0.108 0.000 1.162 32 P CA 1.185 64.395 63.100 0.184 0.000 0.901 32 P CB 0.277 32.131 31.700 0.257 0.000 0.793 33 R N -0.760 119.782 120.500 0.069 0.000 2.091 33 R HA -0.077 4.263 4.340 -0.001 0.000 0.238 33 R C 2.237 178.547 176.300 0.017 0.000 1.136 33 R CA 1.871 58.004 56.100 0.055 0.000 0.959 33 R CB -1.694 28.645 30.300 0.066 0.000 0.856 33 R HN 0.194 nan 8.270 nan 0.000 0.437 34 A N -0.035 122.775 122.820 -0.017 0.000 1.930 34 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 34 A C 2.075 179.640 177.584 -0.031 0.000 1.175 34 A CA 1.145 53.162 52.037 -0.033 0.000 0.627 34 A CB -0.694 18.271 19.000 -0.058 0.000 0.815 34 A HN 0.395 nan 8.150 nan 0.000 0.443 35 Y N 0.534 120.741 120.300 -0.154 0.000 2.145 35 Y HA -0.159 4.390 4.550 -0.001 0.000 0.286 35 Y C 1.952 177.841 175.900 -0.017 0.000 1.145 35 Y CA 1.815 59.872 58.100 -0.072 0.000 1.148 35 Y CB -0.379 38.060 38.460 -0.034 0.000 0.981 35 Y HN 0.216 nan 8.280 nan 0.000 0.507 36 L N -0.117 121.052 121.223 -0.091 0.000 2.046 36 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 36 L C 2.791 179.527 176.870 -0.223 0.000 1.077 36 L CA 1.802 56.465 54.840 -0.295 0.000 0.747 36 L CB -0.553 41.148 42.059 -0.596 0.000 0.896 36 L HN 0.152 nan 8.230 nan 0.000 0.432 37 R N 0.154 120.594 120.500 -0.100 0.000 2.075 37 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 37 R C 2.036 178.265 176.300 -0.119 0.000 1.126 37 R CA 1.484 57.560 56.100 -0.039 0.000 0.963 37 R CB -0.058 30.237 30.300 -0.009 0.000 0.858 37 R HN 0.418 nan 8.270 nan 0.000 0.435 38 N N 0.543 119.133 118.700 -0.184 0.000 2.188 38 N HA -0.101 4.639 4.740 -0.001 0.000 0.184 38 N C 0.809 176.106 175.510 -0.356 0.000 1.018 38 N CA 1.152 54.071 53.050 -0.217 0.000 0.858 38 N CB -0.147 38.237 38.487 -0.171 0.000 0.989 38 N HN 0.362 nan 8.380 nan 0.000 0.426 39 N N -0.997 117.351 118.700 -0.587 0.000 2.273 39 N HA 0.071 4.810 4.740 -0.001 0.000 0.192 39 N C 0.114 174.931 175.510 -1.155 0.000 1.132 39 N CA 0.180 52.675 53.050 -0.926 0.000 0.887 39 N CB 0.444 38.132 38.487 -1.331 0.000 1.048 39 N HN 0.292 nan 8.380 nan 0.000 0.490 40 Y N 0.476 120.624 120.300 -0.252 0.000 2.641 40 Y HA 0.536 5.085 4.550 -0.001 0.000 0.248 40 Y C 0.571 176.542 175.900 0.118 0.000 1.170 40 Y CA -0.565 57.483 58.100 -0.086 0.000 1.201 40 Y CB 0.867 39.113 38.460 -0.357 0.000 1.232 40 Y HN -0.086 nan 8.280 nan 0.000 0.537 41 A N 0.128 122.996 122.820 0.080 0.000 2.384 41 A HA 0.738 5.057 4.320 -0.001 0.000 0.312 41 A C -2.813 174.769 177.584 -0.004 0.000 1.113 41 A CA -2.181 49.903 52.037 0.079 0.000 0.779 41 A CB 0.847 19.886 19.000 0.065 0.000 1.307 41 A HN -0.125 nan 8.150 nan 0.000 0.436 42 P HA 0.090 nan 4.420 nan 0.000 0.266 42 P C -1.834 175.445 177.300 -0.035 0.000 1.193 42 P CA -0.325 62.761 63.100 -0.025 0.000 0.770 42 P CB 0.187 31.874 31.700 -0.022 0.000 0.836 43 P HA 0.063 nan 4.420 nan 0.000 0.224 43 P C 1.116 178.418 177.300 0.004 0.000 1.157 43 P CA 1.114 64.231 63.100 0.028 0.000 0.799 43 P CB 0.180 31.917 31.700 0.062 0.000 0.809 44 R N -0.504 119.963 120.500 -0.055 0.000 2.148 44 R HA 0.063 4.403 4.340 -0.001 0.000 0.223 44 R C 2.198 178.456 176.300 -0.070 0.000 1.088 44 R CA 1.341 57.388 56.100 -0.088 0.000 0.985 44 R CB -0.897 29.287 30.300 -0.193 0.000 0.880 44 R HN 0.207 nan 8.270 nan 0.000 0.451 45 G N 0.348 109.127 108.800 -0.035 0.000 2.985 45 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.209 45 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.209 45 G C -0.095 174.746 174.900 -0.098 0.000 1.165 45 G CA -0.280 44.848 45.100 0.045 0.000 0.776 45 G HN 0.146 nan 8.290 nan 0.000 0.541 46 D N 1.091 121.428 120.400 -0.104 0.000 2.393 46 D HA 0.142 4.781 4.640 -0.001 0.000 0.232 46 D C 1.075 177.248 176.300 -0.211 0.000 1.192 46 D CA -0.361 53.559 54.000 -0.134 0.000 0.882 46 D CB 0.739 41.499 40.800 -0.065 0.000 1.038 46 D HN 0.077 nan 8.370 nan 0.000 0.499 47 L N 3.138 124.139 121.223 -0.370 0.000 2.627 47 L HA 0.034 4.373 4.340 -0.001 0.000 0.233 47 L C 2.157 178.824 176.870 -0.339 0.000 1.144 47 L CA -0.276 54.242 54.840 -0.536 0.000 0.892 47 L CB -0.057 41.332 42.059 -1.118 0.000 1.039 47 L HN 0.500 nan 8.230 nan 0.000 0.442 48 C N -0.465 118.747 119.300 -0.147 0.000 2.457 48 C HA -0.042 4.418 4.460 -0.001 0.000 0.278 48 C C 1.572 176.572 174.990 0.017 0.000 1.309 48 C CA -0.027 58.995 59.018 0.006 0.000 1.735 48 C CB -0.874 26.862 27.740 -0.007 0.000 1.992 48 C HN 0.502 nan 8.230 nan 0.000 0.493 49 N N 1.932 120.616 118.700 -0.027 0.000 2.405 49 N HA 0.075 4.815 4.740 -0.001 0.000 0.260 49 N C -1.382 174.139 175.510 0.018 0.000 1.152 49 N CA -1.505 51.535 53.050 -0.016 0.000 0.948 49 N CB 0.961 39.416 38.487 -0.052 0.000 1.111 49 N HN 0.313 nan 8.380 nan 0.000 0.485 50 P HA -0.066 nan 4.420 nan 0.000 0.231 50 P C -0.202 177.156 177.300 0.097 0.000 1.158 50 P CA 1.010 64.153 63.100 0.072 0.000 0.763 50 P CB 0.238 31.977 31.700 0.065 0.000 0.805 51 N N -0.606 118.148 118.700 0.090 0.000 2.280 51 N HA 0.122 4.862 4.740 -0.001 0.000 0.192 51 N C 1.107 176.739 175.510 0.203 0.000 1.109 51 N CA -0.348 52.791 53.050 0.148 0.000 0.855 51 N CB 0.245 38.788 38.487 0.093 0.000 0.974 51 N HN 0.112 nan 8.380 nan 0.000 0.482 52 G N -0.063 108.803 108.800 0.110 0.000 2.562 52 G HA2 0.119 4.079 3.960 -0.001 0.000 0.275 52 G HA3 0.119 4.079 3.960 -0.001 0.000 0.275 52 G C 0.977 175.838 174.900 -0.064 0.000 1.196 52 G CA -0.526 44.624 45.100 0.084 0.000 0.908 52 G HN 0.052 nan 8.290 nan 0.000 0.524 53 V N 1.568 121.392 119.914 -0.150 0.000 2.515 53 V HA -0.007 4.113 4.120 -0.001 0.000 0.250 53 V C 2.543 178.551 176.094 -0.142 0.000 1.058 53 V CA 2.881 64.901 62.300 -0.468 0.000 1.064 53 V CB -0.737 30.973 31.823 -0.188 0.000 0.675 53 V HN 0.820 nan 8.190 nan 0.000 0.461 54 G N 0.113 108.879 108.800 -0.057 0.000 2.433 54 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.216 54 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.216 54 G C -0.216 174.701 174.900 0.028 0.000 1.186 54 G CA 1.069 46.182 45.100 0.022 0.000 0.779 54 G HN 0.537 nan 8.290 nan 0.000 0.543 55 P HA -0.090 nan 4.420 nan 0.000 0.218 55 P C 1.196 178.530 177.300 0.057 0.000 1.149 55 P CA 0.779 63.901 63.100 0.037 0.000 0.817 55 P CB -0.048 31.684 31.700 0.054 0.000 0.785 56 W N 1.285 122.482 121.300 -0.173 0.000 2.358 56 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 56 W C 1.971 178.392 176.519 -0.164 0.000 1.208 56 W CA 1.654 58.875 57.345 -0.208 0.000 1.274 56 W CB -0.372 28.799 29.460 -0.481 0.000 1.138 56 W HN -0.199 nan 8.180 nan 0.000 0.515 57 K N -0.112 120.364 120.400 0.126 0.000 2.057 57 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 57 K C 2.007 178.558 176.600 -0.082 0.000 1.050 57 K CA 1.789 58.098 56.287 0.037 0.000 0.935 57 K CB -0.689 31.997 32.500 0.309 0.000 0.715 57 K HN 0.256 nan 8.250 nan 0.000 0.439 58 L N 0.492 121.738 121.223 0.038 0.000 2.083 58 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 58 L C 2.621 179.430 176.870 -0.101 0.000 1.083 58 L CA 1.087 55.954 54.840 0.046 0.000 0.752 58 L CB -0.406 41.732 42.059 0.132 0.000 0.899 58 L HN 0.181 nan 8.230 nan 0.000 0.433 59 R N -0.509 119.880 120.500 -0.185 0.000 2.070 59 R HA -0.175 4.165 4.340 -0.001 0.000 0.233 59 R C 2.462 178.502 176.300 -0.433 0.000 1.137 59 R CA 1.989 57.935 56.100 -0.256 0.000 0.945 59 R CB -0.670 29.469 30.300 -0.268 0.000 0.845 59 R HN 0.414 nan 8.270 nan 0.000 0.430 60 C N 0.720 119.571 119.300 -0.748 0.000 2.401 60 C HA -0.127 4.332 4.460 -0.001 0.000 0.276 60 C C 2.682 177.062 174.990 -1.016 0.000 1.233 60 C CA 0.696 59.022 59.018 -1.153 0.000 1.753 60 C CB -1.001 25.591 27.740 -1.913 0.000 2.029 60 C HN 0.429 nan 8.230 nan 0.000 0.478 61 L N 0.868 121.706 121.223 -0.641 0.000 2.005 61 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 61 L C 2.912 179.725 176.870 -0.095 0.000 1.072 61 L CA 1.624 56.284 54.840 -0.301 0.000 0.744 61 L CB -0.872 41.172 42.059 -0.024 0.000 0.895 61 L HN 0.305 nan 8.230 nan 0.000 0.433 62 A N -0.476 122.315 122.820 -0.048 0.000 1.883 62 A HA -0.286 4.033 4.320 -0.001 0.000 0.217 62 A C 2.227 179.776 177.584 -0.058 0.000 1.186 62 A CA 1.841 53.894 52.037 0.026 0.000 0.624 62 A CB -0.647 18.352 19.000 -0.001 0.000 0.822 62 A HN 0.474 nan 8.150 nan 0.000 0.444 63 Q N -1.118 118.582 119.800 -0.167 0.000 2.135 63 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 63 Q C 2.193 178.046 176.000 -0.245 0.000 0.981 63 Q CA 2.034 57.732 55.803 -0.176 0.000 0.856 63 Q CB -0.347 28.271 28.738 -0.201 0.000 0.902 63 Q HN 0.705 nan 8.270 nan 0.000 0.425 64 T N 0.045 114.359 114.554 -0.401 0.000 2.777 64 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 64 T C 1.283 175.542 174.700 -0.734 0.000 1.040 64 T CA 0.964 62.654 62.100 -0.684 0.000 1.141 64 T CB -0.236 68.132 68.868 -0.833 0.000 0.868 64 T HN 0.216 nan 8.240 nan 0.000 0.444 65 F N 1.274 120.963 119.950 -0.434 0.000 2.325 65 F HA 0.159 4.685 4.527 -0.001 0.000 0.299 65 F C 2.527 178.096 175.800 -0.386 0.000 1.090 65 F CA 0.370 58.061 58.000 -0.516 0.000 1.392 65 F CB -0.208 38.495 39.000 -0.495 0.000 1.053 65 F HN 0.111 nan 8.300 nan 0.000 0.521 66 A N -0.134 122.656 122.820 -0.050 0.000 2.168 66 A HA -0.126 4.194 4.320 -0.001 0.000 0.215 66 A C 2.116 179.685 177.584 -0.025 0.000 1.152 66 A CA 1.644 53.684 52.037 0.004 0.000 0.716 66 A CB -1.238 17.764 19.000 0.004 0.000 0.794 66 A HN 0.391 nan 8.150 nan 0.000 0.465 67 T N -4.083 110.412 114.554 -0.098 0.000 3.072 67 T HA 0.296 4.646 4.350 -0.001 0.000 0.266 67 T C 1.627 176.319 174.700 -0.014 0.000 1.127 67 T CA 1.151 63.226 62.100 -0.042 0.000 1.107 67 T CB -0.343 68.505 68.868 -0.033 0.000 0.910 67 T HN 1.560 nan 8.240 nan 0.000 0.513 68 G N 1.507 110.282 108.800 -0.042 0.000 2.189 68 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.267 68 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.267 68 G C 0.649 175.544 174.900 -0.008 0.000 0.975 68 G CA 0.498 45.602 45.100 0.007 0.000 0.644 68 G HN 0.604 nan 8.290 nan 0.000 0.537 69 E N -0.702 119.477 120.200 -0.035 0.000 2.481 69 E HA 0.209 4.559 4.350 -0.001 0.000 0.195 69 E C 0.351 176.864 176.600 -0.144 0.000 1.047 69 E CA 0.493 56.903 56.400 0.018 0.000 0.867 69 E CB 0.467 30.283 29.700 0.194 0.000 0.858 69 E HN 0.367 nan 8.360 nan 0.000 0.513 70 V N 1.972 121.742 119.914 -0.240 0.000 2.266 70 V HA 0.185 4.305 4.120 -0.001 0.000 0.271 70 V C -0.171 175.971 176.094 0.081 0.000 1.032 70 V CA -0.430 61.737 62.300 -0.221 0.000 0.806 70 V CB 0.793 32.356 31.823 -0.433 0.000 1.052 70 V HN 0.106 nan 8.190 nan 0.000 0.449 71 S N 2.455 118.220 115.700 0.108 0.000 2.840 71 S HA 1.052 5.521 4.470 -0.001 0.000 0.307 71 S C -0.089 174.442 174.600 -0.116 0.000 1.180 71 S CA -0.219 57.861 58.200 -0.200 0.000 0.846 71 S CB 2.372 65.497 63.200 -0.126 0.000 1.233 71 S HN 1.507 nan 8.310 nan 0.000 0.548 72 G N 0.130 108.711 108.800 -0.364 0.000 2.332 72 G HA2 0.259 4.219 3.960 -0.001 0.000 0.265 72 G HA3 0.259 4.219 3.960 -0.001 0.000 0.265 72 G C -0.322 174.532 174.900 -0.077 0.000 1.329 72 G CA -0.106 44.978 45.100 -0.026 0.000 0.949 72 G HN 0.745 nan 8.290 nan 0.000 0.476 73 R N -0.782 119.813 120.500 0.158 0.000 2.140 73 R HA 0.305 4.644 4.340 -0.001 0.000 0.200 73 R C 1.055 177.540 176.300 0.308 0.000 1.069 73 R CA 1.476 57.667 56.100 0.152 0.000 1.088 73 R CB 0.194 30.550 30.300 0.094 0.000 1.012 73 R HN 0.813 nan 8.270 nan 0.000 0.500 74 T N -0.604 114.148 114.554 0.330 0.000 2.855 74 T HA 0.564 4.914 4.350 -0.001 0.000 0.281 74 T C -0.607 174.154 174.700 0.101 0.000 1.007 74 T CA -0.784 61.447 62.100 0.219 0.000 1.009 74 T CB 1.969 70.901 68.868 0.107 0.000 0.983 74 T HN 0.084 nan 8.240 nan 0.000 0.455 75 L N 2.828 124.003 121.223 -0.079 0.000 2.401 75 L HA 0.814 5.153 4.340 -0.001 0.000 0.266 75 L C -1.709 175.061 176.870 -0.166 0.000 0.991 75 L CA -1.057 53.590 54.840 -0.322 0.000 0.818 75 L CB 1.742 43.383 42.059 -0.697 0.000 1.321 75 L HN 0.824 nan 8.230 nan 0.000 0.413 76 I N 3.113 123.593 120.570 -0.151 0.000 2.436 76 I HA 0.337 4.507 4.170 -0.001 0.000 0.289 76 I C -1.322 174.729 176.117 -0.110 0.000 1.010 76 I CA -0.535 60.705 61.300 -0.100 0.000 1.098 76 I CB 1.928 39.890 38.000 -0.064 0.000 1.266 76 I HN 0.578 nan 8.210 nan 0.000 0.434 77 D N 7.557 127.893 120.400 -0.107 0.000 2.329 77 D HA 0.316 4.955 4.640 -0.001 0.000 0.232 77 D C -0.544 175.696 176.300 -0.100 0.000 1.088 77 D CA -0.346 53.584 54.000 -0.117 0.000 0.835 77 D CB 0.917 41.632 40.800 -0.141 0.000 1.078 77 D HN 0.128 nan 8.370 nan 0.000 0.495 78 I N 3.588 124.100 120.570 -0.097 0.000 2.337 78 I HA 0.303 4.472 4.170 -0.001 0.000 0.291 78 I C 1.485 177.543 176.117 -0.098 0.000 1.046 78 I CA -0.299 60.947 61.300 -0.091 0.000 1.324 78 I CB 0.248 38.195 38.000 -0.089 0.000 1.409 78 I HN 0.790 nan 8.210 nan 0.000 0.494 79 G N 4.714 113.455 108.800 -0.098 0.000 2.298 79 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.287 79 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.287 79 G C 0.969 175.809 174.900 -0.099 0.000 1.075 79 G CA 0.480 45.513 45.100 -0.112 0.000 0.960 79 G HN 0.630 nan 8.290 nan 0.000 0.502 80 S N -0.298 115.343 115.700 -0.099 0.000 2.387 80 S HA 0.175 4.645 4.470 -0.001 0.000 0.230 80 S C 2.476 177.032 174.600 -0.073 0.000 1.035 80 S CA 1.583 59.719 58.200 -0.108 0.000 1.014 80 S CB -0.484 62.647 63.200 -0.114 0.000 0.836 80 S HN 2.504 nan 8.310 nan 0.000 0.466 81 G N 1.899 110.654 108.800 -0.076 0.000 2.569 81 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.259 81 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.259 81 G C -2.495 172.426 174.900 0.037 0.000 1.263 81 G CA -0.002 45.067 45.100 -0.052 0.000 0.928 81 G HN 0.337 nan 8.290 nan 0.000 0.572 82 P HA 0.223 nan 4.420 nan 0.000 0.249 82 P C 0.379 177.768 177.300 0.149 0.000 1.583 82 P CA 1.088 64.291 63.100 0.171 0.000 0.988 82 P CB -0.080 31.772 31.700 0.253 0.000 1.530 83 T N -2.959 111.587 114.554 -0.013 0.000 2.918 83 T HA 0.459 4.808 4.350 -0.001 0.000 0.286 83 T C 0.835 175.102 174.700 -0.722 0.000 1.026 83 T CA -0.561 61.333 62.100 -0.343 0.000 1.031 83 T CB 2.003 70.700 68.868 -0.286 0.000 1.046 83 T HN -0.136 nan 8.240 nan 0.000 0.479 84 V N -0.484 118.594 119.914 -1.394 0.000 3.497 84 V HA 0.197 4.317 4.120 -0.001 0.000 0.272 84 V C 1.889 177.354 176.094 -1.049 0.000 1.474 84 V CA 0.453 62.058 62.300 -1.157 0.000 1.025 84 V CB -1.638 29.346 31.823 -1.398 0.000 0.820 84 V HN 0.943 nan 8.190 nan 0.000 0.437 85 Y N 3.251 122.807 120.300 -1.239 0.000 2.228 85 Y HA -0.253 4.297 4.550 -0.001 0.000 0.285 85 Y C 2.319 178.032 175.900 -0.311 0.000 1.178 85 Y CA 2.132 59.834 58.100 -0.663 0.000 1.202 85 Y CB -0.853 37.224 38.460 -0.639 0.000 0.974 85 Y HN 0.467 nan 8.280 nan 0.000 0.527 86 Q N 1.152 120.114 119.800 -1.397 0.000 2.515 86 Q HA -0.032 4.307 4.340 -0.001 0.000 0.212 86 Q C 1.126 176.899 176.000 -0.379 0.000 0.970 86 Q CA 1.309 56.603 55.803 -0.849 0.000 0.941 86 Q CB -0.370 27.862 28.738 -0.844 0.000 0.998 86 Q HN 0.749 nan 8.270 nan 0.000 0.518 87 L N -0.242 120.762 121.223 -0.365 0.000 2.858 87 L HA 0.195 4.535 4.340 -0.001 0.000 0.251 87 L C 1.899 178.665 176.870 -0.173 0.000 1.149 87 L CA -0.185 54.517 54.840 -0.230 0.000 0.955 87 L CB 0.085 42.006 42.059 -0.230 0.000 1.289 87 L HN 0.022 nan 8.230 nan 0.000 0.542 88 L N -0.392 120.746 121.223 -0.142 0.000 2.012 88 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 88 L C 2.424 179.261 176.870 -0.055 0.000 1.073 88 L CA 1.505 56.316 54.840 -0.049 0.000 0.748 88 L CB -0.423 41.656 42.059 0.033 0.000 0.891 88 L HN 0.215 nan 8.230 nan 0.000 0.431 89 S N -0.865 114.791 115.700 -0.073 0.000 2.470 89 S HA 0.062 4.531 4.470 -0.001 0.000 0.225 89 S C 2.012 176.295 174.600 -0.529 0.000 1.006 89 S CA 0.735 58.863 58.200 -0.120 0.000 0.934 89 S CB 0.116 63.356 63.200 0.068 0.000 0.778 89 S HN 0.451 nan 8.310 nan 0.000 0.517 90 A N 0.993 123.386 122.820 -0.713 0.000 1.930 90 A HA -0.092 4.228 4.320 -0.001 0.000 0.215 90 A C 2.405 179.809 177.584 -0.300 0.000 1.176 90 A CA 1.262 52.670 52.037 -1.047 0.000 0.632 90 A CB -1.258 17.442 19.000 -0.501 0.000 0.819 90 A HN 0.780 nan 8.150 nan 0.000 0.445 91 C N 0.172 119.376 119.300 -0.160 0.000 2.409 91 C HA -0.034 4.425 4.460 -0.001 0.000 0.284 91 C C 2.632 177.594 174.990 -0.048 0.000 1.354 91 C CA 0.981 59.974 59.018 -0.041 0.000 1.787 91 C CB -1.832 25.894 27.740 -0.022 0.000 1.900 91 C HN 0.662 nan 8.230 nan 0.000 0.520 92 S N -1.240 114.387 115.700 -0.122 0.000 2.603 92 S HA 0.049 4.519 4.470 -0.001 0.000 0.220 92 S C 1.267 175.611 174.600 -0.426 0.000 0.967 92 S CA 0.472 58.528 58.200 -0.240 0.000 0.920 92 S CB -0.884 62.146 63.200 -0.283 0.000 0.773 92 S HN 0.869 nan 8.310 nan 0.000 0.529 93 H N -0.520 118.445 119.070 -0.174 0.000 2.893 93 H HA 0.409 4.964 4.556 -0.001 0.000 0.270 93 H C -1.052 173.886 175.328 -0.651 0.000 1.095 93 H CA -0.080 55.774 56.048 -0.324 0.000 1.186 93 H CB 0.461 30.053 29.762 -0.282 0.000 1.562 93 H HN 0.398 nan 8.280 nan 0.000 0.536 94 F N 1.572 121.527 119.950 0.008 0.000 2.573 94 F HA 0.150 4.676 4.527 -0.000 0.000 0.316 94 F C 1.124 176.917 175.800 -0.012 0.000 1.148 94 F CA -0.966 57.042 58.000 0.015 0.000 0.940 94 F CB 1.784 40.800 39.000 0.027 0.000 1.214 94 F HN -0.102 nan 8.300 nan 0.000 0.448 95 E N 0.287 120.553 120.200 0.109 0.000 2.285 95 E HA -0.072 4.277 4.350 -0.001 0.000 0.194 95 E C -0.296 176.352 176.600 0.080 0.000 0.997 95 E CA 0.737 57.175 56.400 0.063 0.000 0.845 95 E CB 0.529 30.244 29.700 0.025 0.000 0.782 95 E HN 0.477 nan 8.360 nan 0.000 0.491 96 D N 0.802 121.273 120.400 0.119 0.000 2.440 96 D HA 0.361 5.000 4.640 -0.001 0.000 0.239 96 D C -0.965 175.382 176.300 0.078 0.000 1.084 96 D CA -0.543 53.507 54.000 0.084 0.000 0.843 96 D CB 0.818 41.661 40.800 0.073 0.000 1.097 96 D HN -0.025 nan 8.370 nan 0.000 0.531 97 I N 2.538 123.133 120.570 0.042 0.000 2.406 97 I HA 0.189 4.358 4.170 -0.001 0.000 0.290 97 I C 0.072 176.183 176.117 -0.011 0.000 0.999 97 I CA -0.548 60.754 61.300 0.003 0.000 1.124 97 I CB 2.200 40.199 38.000 -0.003 0.000 1.289 97 I HN 0.110 nan 8.210 nan 0.000 0.441 98 T N 7.303 121.838 114.554 -0.031 0.000 2.758 98 T HA 0.524 4.873 4.350 -0.001 0.000 0.285 98 T C -0.068 174.604 174.700 -0.046 0.000 0.981 98 T CA -0.441 61.641 62.100 -0.029 0.000 0.965 98 T CB 0.880 69.731 68.868 -0.027 0.000 0.927 98 T HN 0.381 nan 8.240 nan 0.000 0.448 99 M N 3.009 122.587 119.600 -0.037 0.000 2.478 99 M HA 0.556 5.036 4.480 -0.001 0.000 0.327 99 M C 0.350 176.624 176.300 -0.043 0.000 1.187 99 M CA -0.644 54.625 55.300 -0.052 0.000 1.022 99 M CB 1.894 34.468 32.600 -0.044 0.000 1.629 99 M HN 0.754 nan 8.290 nan 0.000 0.461 100 T N -1.354 113.167 114.554 -0.055 0.000 2.868 100 T HA 0.766 5.116 4.350 -0.001 0.000 0.306 100 T C -1.618 173.051 174.700 -0.053 0.000 1.224 100 T CA -0.832 61.240 62.100 -0.047 0.000 1.012 100 T CB 2.526 71.366 68.868 -0.047 0.000 1.221 100 T HN 0.717 nan 8.240 nan 0.000 0.499 101 D N -0.797 119.578 120.400 -0.042 0.000 2.720 101 D HA 0.340 4.979 4.640 -0.001 0.000 0.239 101 D C -0.276 176.017 176.300 -0.011 0.000 1.218 101 D CA -0.640 53.334 54.000 -0.043 0.000 0.748 101 D CB 1.309 42.074 40.800 -0.058 0.000 1.387 101 D HN 0.414 nan 8.370 nan 0.000 0.438 102 F N 1.891 121.738 119.950 -0.171 0.000 2.163 102 F HA 0.312 4.838 4.527 -0.001 0.000 0.297 102 F C 0.198 175.937 175.800 -0.101 0.000 1.094 102 F CA 0.925 58.836 58.000 -0.147 0.000 1.290 102 F CB 0.210 39.078 39.000 -0.221 0.000 1.017 102 F HN 0.288 nan 8.300 nan 0.000 0.483 103 L N 1.004 122.220 121.223 -0.010 0.000 2.292 103 L HA 0.157 4.497 4.340 -0.001 0.000 0.284 103 L C 1.484 178.337 176.870 -0.029 0.000 1.065 103 L CA -0.157 54.667 54.840 -0.026 0.000 0.806 103 L CB 1.330 43.428 42.059 0.066 0.000 1.175 103 L HN 0.115 nan 8.230 nan 0.000 0.431 104 E N 2.273 122.452 120.200 -0.036 0.000 2.077 104 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 104 E C 1.791 178.416 176.600 0.041 0.000 0.989 104 E CA 1.685 58.079 56.400 -0.010 0.000 0.800 104 E CB 0.224 29.915 29.700 -0.016 0.000 0.746 104 E HN 0.655 nan 8.360 nan 0.000 0.452 105 V N 0.187 120.147 119.914 0.077 0.000 2.392 105 V HA -0.256 3.864 4.120 -0.001 0.000 0.249 105 V C 1.894 178.071 176.094 0.137 0.000 1.059 105 V CA 2.048 64.418 62.300 0.117 0.000 1.051 105 V CB -0.798 31.121 31.823 0.160 0.000 0.658 105 V HN 0.192 nan 8.190 nan 0.000 0.455 106 N N 0.895 119.673 118.700 0.130 0.000 2.106 106 N HA -0.064 4.675 4.740 -0.001 0.000 0.188 106 N C 2.038 177.605 175.510 0.094 0.000 1.029 106 N CA 1.838 54.965 53.050 0.129 0.000 0.848 106 N CB -0.425 38.100 38.487 0.063 0.000 1.007 106 N HN 0.554 nan 8.380 nan 0.000 0.423 107 R N 0.918 121.453 120.500 0.058 0.000 2.091 107 R HA -0.086 4.254 4.340 -0.001 0.000 0.238 107 R C 2.110 178.456 176.300 0.078 0.000 1.136 107 R CA 1.121 57.251 56.100 0.050 0.000 0.959 107 R CB -0.261 30.051 30.300 0.020 0.000 0.856 107 R HN 0.412 nan 8.270 nan 0.000 0.437 108 Q N 0.050 119.899 119.800 0.083 0.000 2.170 108 Q HA -0.199 4.141 4.340 -0.001 0.000 0.203 108 Q C 1.885 177.962 176.000 0.128 0.000 0.976 108 Q CA 1.303 57.162 55.803 0.094 0.000 0.858 108 Q CB 0.068 28.857 28.738 0.085 0.000 0.907 108 Q HN 0.174 nan 8.270 nan 0.000 0.433 109 E N 0.597 120.886 120.200 0.149 0.000 2.072 109 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 109 E C 1.694 178.435 176.600 0.234 0.000 0.985 109 E CA 0.946 57.461 56.400 0.192 0.000 0.801 109 E CB -0.135 29.685 29.700 0.199 0.000 0.750 109 E HN 0.292 nan 8.360 nan 0.000 0.452 110 L N -0.562 120.778 121.223 0.195 0.000 2.046 110 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 110 L C 2.470 179.494 176.870 0.257 0.000 1.077 110 L CA 1.276 56.249 54.840 0.222 0.000 0.747 110 L CB -0.844 41.292 42.059 0.129 0.000 0.896 110 L HN 0.309 nan 8.230 nan 0.000 0.432 111 G N -0.551 108.354 108.800 0.175 0.000 2.450 111 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.220 111 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.220 111 G C 1.787 176.783 174.900 0.159 0.000 1.130 111 G CA 0.508 45.694 45.100 0.143 0.000 0.760 111 G HN 0.249 nan 8.290 nan 0.000 0.557 112 R N -1.296 119.321 120.500 0.196 0.000 2.092 112 R HA -0.076 4.263 4.340 -0.001 0.000 0.231 112 R C 2.211 178.658 176.300 0.246 0.000 1.119 112 R CA 1.192 57.408 56.100 0.194 0.000 0.970 112 R CB -0.293 30.131 30.300 0.207 0.000 0.864 112 R HN 0.545 nan 8.270 nan 0.000 0.440 113 W N 0.777 122.167 121.300 0.151 0.000 2.453 113 W HA -0.032 4.628 4.660 -0.001 0.000 0.289 113 W C 1.487 178.083 176.519 0.128 0.000 1.215 113 W CA 0.855 58.308 57.345 0.179 0.000 1.297 113 W CB -0.211 29.404 29.460 0.259 0.000 1.113 113 W HN -0.027 nan 8.180 nan 0.000 0.551 114 L N 0.327 121.670 121.223 0.199 0.000 2.079 114 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 114 L C 2.192 178.999 176.870 -0.106 0.000 1.081 114 L CA 1.533 56.376 54.840 0.006 0.000 0.752 114 L CB -0.799 41.323 42.059 0.105 0.000 0.896 114 L HN 0.043 nan 8.230 nan 0.000 0.433 115 Q N -0.270 119.508 119.800 -0.038 0.000 2.444 115 Q HA -0.096 4.244 4.340 -0.001 0.000 0.206 115 Q C 0.146 176.098 176.000 -0.081 0.000 0.948 115 Q CA 0.027 55.804 55.803 -0.044 0.000 0.946 115 Q CB 0.159 28.900 28.738 0.005 0.000 1.027 115 Q HN 0.296 nan 8.270 nan 0.000 0.513 116 E N 1.376 121.477 120.200 -0.164 0.000 2.440 116 E HA -0.228 4.121 4.350 -0.001 0.000 0.246 116 E C -1.145 175.425 176.600 -0.049 0.000 1.165 116 E CA 0.052 56.346 56.400 -0.176 0.000 0.726 116 E CB -0.606 28.988 29.700 -0.176 0.000 1.271 116 E HN 0.435 nan 8.360 nan 0.000 0.397 117 E N -0.596 119.607 120.200 0.004 0.000 2.366 117 E HA 0.069 4.419 4.350 -0.001 0.000 0.266 117 E C -1.603 175.034 176.600 0.061 0.000 1.051 117 E CA -1.383 55.040 56.400 0.038 0.000 0.884 117 E CB 0.628 30.364 29.700 0.060 0.000 1.006 117 E HN 0.107 nan 8.360 nan 0.000 0.417 118 P HA -0.102 nan 4.420 nan 0.000 0.218 118 P C 1.164 178.502 177.300 0.064 0.000 1.149 118 P CA 0.916 64.048 63.100 0.053 0.000 0.817 118 P CB 0.189 31.911 31.700 0.038 0.000 0.785 119 G N -0.383 108.460 108.800 0.073 0.000 2.534 119 G HA2 0.050 4.009 3.960 -0.001 0.000 0.217 119 G HA3 0.050 4.009 3.960 -0.001 0.000 0.217 119 G C 0.730 175.703 174.900 0.123 0.000 1.128 119 G CA 0.401 45.550 45.100 0.083 0.000 0.784 119 G HN 0.446 nan 8.290 nan 0.000 0.542 120 A N -0.181 122.738 122.820 0.166 0.000 2.429 120 A HA 0.469 4.789 4.320 -0.001 0.000 0.242 120 A C -0.227 177.508 177.584 0.250 0.000 1.088 120 A CA -0.557 51.642 52.037 0.269 0.000 0.784 120 A CB 0.134 19.362 19.000 0.379 0.000 1.038 120 A HN 0.265 nan 8.150 nan 0.000 0.501 121 F N 1.229 121.259 119.950 0.133 0.000 2.484 121 F HA 0.235 4.762 4.527 -0.001 0.000 0.360 121 F C 0.666 176.401 175.800 -0.109 0.000 1.101 121 F CA -0.215 57.723 58.000 -0.104 0.000 1.251 121 F CB 0.463 39.277 39.000 -0.311 0.000 1.132 121 F HN 0.594 nan 8.300 nan 0.000 0.570 122 N N 5.514 123.717 118.700 -0.830 0.000 2.406 122 N HA 0.036 4.776 4.740 -0.001 0.000 0.251 122 N C -0.546 174.633 175.510 -0.553 0.000 1.069 122 N CA -0.213 52.565 53.050 -0.453 0.000 0.947 122 N CB 0.154 38.403 38.487 -0.397 0.000 1.111 122 N HN 0.723 nan 8.380 nan 0.000 0.497 123 W N 1.673 122.999 121.300 0.043 0.000 3.239 123 W HA 0.100 4.760 4.660 -0.001 0.000 0.348 123 W C 2.047 178.617 176.519 0.085 0.000 1.183 123 W CA -0.258 57.147 57.345 0.101 0.000 1.819 123 W CB 0.087 29.533 29.460 -0.025 0.000 1.091 123 W HN 0.624 nan 8.180 nan 0.000 0.629 124 S N -0.035 115.691 115.700 0.045 0.000 2.402 124 S HA -0.312 4.158 4.470 -0.001 0.000 0.233 124 S C 1.746 176.177 174.600 -0.282 0.000 1.030 124 S CA 1.286 59.249 58.200 -0.396 0.000 1.003 124 S CB -0.457 62.128 63.200 -1.025 0.000 0.813 124 S HN 0.366 nan 8.310 nan 0.000 0.477 125 M N -0.300 119.241 119.600 -0.098 0.000 2.132 125 M HA -0.022 4.458 4.480 -0.001 0.000 0.263 125 M C 1.897 178.184 176.300 -0.022 0.000 1.065 125 M CA 1.586 56.825 55.300 -0.102 0.000 1.122 125 M CB -0.295 32.203 32.600 -0.170 0.000 1.365 125 M HN 0.356 nan 8.290 nan 0.000 0.411 126 Y N -0.599 119.771 120.300 0.116 0.000 2.200 126 Y HA -0.144 4.405 4.550 -0.001 0.000 0.290 126 Y C 2.731 178.748 175.900 0.194 0.000 1.137 126 Y CA 1.449 59.664 58.100 0.193 0.000 1.163 126 Y CB -0.765 37.897 38.460 0.336 0.000 0.988 126 Y HN 0.207 nan 8.280 nan 0.000 0.518 127 S N -0.245 115.663 115.700 0.347 0.000 2.359 127 S HA -0.293 4.176 4.470 -0.001 0.000 0.224 127 S C 2.021 176.792 174.600 0.284 0.000 1.035 127 S CA 1.677 60.067 58.200 0.317 0.000 1.018 127 S CB -0.407 63.037 63.200 0.408 0.000 0.876 127 S HN 0.450 nan 8.310 nan 0.000 0.448 128 Q N 0.938 120.857 119.800 0.198 0.000 2.079 128 Q HA -0.144 4.195 4.340 -0.001 0.000 0.200 128 Q C 1.643 177.743 176.000 0.167 0.000 0.974 128 Q CA 1.820 57.742 55.803 0.199 0.000 0.840 128 Q CB -0.503 28.285 28.738 0.084 0.000 0.898 128 Q HN 0.614 nan 8.270 nan 0.000 0.430 129 H N -0.543 118.551 119.070 0.040 0.000 2.423 129 H HA 0.162 4.717 4.556 -0.001 0.000 0.297 129 H C 1.708 177.067 175.328 0.052 0.000 1.075 129 H CA 1.426 57.486 56.048 0.020 0.000 1.342 129 H CB -0.285 29.454 29.762 -0.039 0.000 1.395 129 H HN 0.432 nan 8.280 nan 0.000 0.530 130 A N -0.242 122.695 122.820 0.194 0.000 1.877 130 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 130 A C 2.578 180.220 177.584 0.097 0.000 1.186 130 A CA 1.604 53.725 52.037 0.141 0.000 0.620 130 A CB -1.132 17.963 19.000 0.157 0.000 0.822 130 A HN 0.551 nan 8.150 nan 0.000 0.443 131 C N -1.403 117.966 119.300 0.116 0.000 2.429 131 C HA -0.066 4.393 4.460 -0.001 0.000 0.277 131 C C 2.538 177.554 174.990 0.042 0.000 1.262 131 C CA 1.124 60.196 59.018 0.089 0.000 1.733 131 C CB -1.435 26.385 27.740 0.134 0.000 2.010 131 C HN 0.668 nan 8.230 nan 0.000 0.483 132 L N 1.956 123.185 121.223 0.010 0.000 1.994 132 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 132 L C 2.247 179.092 176.870 -0.042 0.000 1.071 132 L CA 2.086 56.893 54.840 -0.055 0.000 0.745 132 L CB -0.642 41.299 42.059 -0.197 0.000 0.892 132 L HN 0.510 nan 8.230 nan 0.000 0.431 133 I N -4.415 116.140 120.570 -0.024 0.000 3.059 133 I HA -0.051 4.118 4.170 -0.001 0.000 0.270 133 I C 1.812 177.929 176.117 0.000 0.000 1.238 133 I CA 0.782 62.074 61.300 -0.014 0.000 1.478 133 I CB -0.641 37.355 38.000 -0.006 0.000 1.097 133 I HN 0.268 nan 8.210 nan 0.000 0.455 134 E N 1.867 122.076 120.200 0.016 0.000 2.347 134 E HA 0.026 4.376 4.350 -0.001 0.000 0.196 134 E C 1.485 178.094 176.600 0.014 0.000 1.008 134 E CA 0.565 56.979 56.400 0.023 0.000 0.852 134 E CB -0.096 29.625 29.700 0.036 0.000 0.783 134 E HN 0.739 nan 8.360 nan 0.000 0.505 135 G N 1.841 110.645 108.800 0.007 0.000 2.321 135 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.287 135 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.287 135 G C 0.487 175.389 174.900 0.004 0.000 1.018 135 G CA 0.961 46.062 45.100 0.002 0.000 0.855 135 G HN 0.280 nan 8.290 nan 0.000 0.507 136 K N -0.526 119.877 120.400 0.006 0.000 2.414 136 K HA 0.427 4.746 4.320 -0.001 0.000 0.204 136 K C 1.688 178.288 176.600 0.000 0.000 1.026 136 K CA 0.066 56.354 56.287 0.001 0.000 1.108 136 K CB 0.715 33.213 32.500 -0.003 0.000 0.855 136 K HN 1.144 nan 8.250 nan 0.000 0.517 137 G N 2.611 111.414 108.800 0.005 0.000 2.225 137 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.267 137 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.267 137 G C -0.173 174.732 174.900 0.008 0.000 1.024 137 G CA 0.536 45.640 45.100 0.006 0.000 0.784 137 G HN 0.488 nan 8.290 nan 0.000 0.507 138 E N -0.335 119.874 120.200 0.016 0.000 2.373 138 E HA 0.457 4.806 4.350 -0.001 0.000 0.263 138 E C 1.215 177.836 176.600 0.035 0.000 1.073 138 E CA -0.312 56.097 56.400 0.016 0.000 0.894 138 E CB 0.513 30.225 29.700 0.020 0.000 1.008 138 E HN 0.694 nan 8.360 nan 0.000 0.420 139 C N 4.855 124.157 119.300 0.003 0.000 2.365 139 C HA 0.385 4.845 4.460 -0.001 0.000 0.351 139 C C 1.760 176.757 174.990 0.012 0.000 1.240 139 C CA -0.835 58.172 59.018 -0.017 0.000 2.062 139 C CB -0.332 27.333 27.740 -0.126 0.000 2.387 139 C HN 1.079 nan 8.230 nan 0.000 0.537 140 W N 2.025 123.361 121.300 0.060 0.000 2.350 140 W HA -0.145 4.515 4.660 -0.001 0.000 0.289 140 W C 1.295 177.872 176.519 0.096 0.000 1.215 140 W CA 1.480 58.881 57.345 0.093 0.000 1.236 140 W CB -1.082 28.451 29.460 0.122 0.000 1.130 140 W HN 0.790 nan 8.180 nan 0.000 0.541 141 Q N 1.102 120.505 119.800 -0.663 0.000 2.124 141 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 141 Q C 1.767 177.655 176.000 -0.187 0.000 0.977 141 Q CA 2.304 57.754 55.803 -0.589 0.000 0.850 141 Q CB -0.478 27.777 28.738 -0.805 0.000 0.901 141 Q HN 0.181 nan 8.270 nan 0.000 0.429 142 D N -0.070 120.246 120.400 -0.140 0.000 2.149 142 D HA -0.114 4.526 4.640 -0.001 0.000 0.201 142 D C 1.562 177.866 176.300 0.007 0.000 0.972 142 D CA 0.893 54.854 54.000 -0.065 0.000 0.835 142 D CB -0.070 40.692 40.800 -0.063 0.000 0.966 142 D HN 0.182 nan 8.370 nan 0.000 0.476 143 K N 1.015 121.454 120.400 0.065 0.000 2.026 143 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 143 K C 1.793 178.489 176.600 0.161 0.000 1.048 143 K CA 1.162 57.515 56.287 0.110 0.000 0.929 143 K CB 0.149 32.745 32.500 0.161 0.000 0.713 143 K HN 0.062 nan 8.250 nan 0.000 0.439 144 E N 0.076 120.422 120.200 0.244 0.000 2.110 144 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 144 E C 2.200 178.883 176.600 0.138 0.000 0.988 144 E CA 0.818 57.414 56.400 0.327 0.000 0.804 144 E CB -0.061 29.918 29.700 0.464 0.000 0.745 144 E HN 0.283 nan 8.360 nan 0.000 0.458 145 R N 1.183 121.709 120.500 0.044 0.000 2.115 145 R HA -0.176 4.163 4.340 -0.001 0.000 0.230 145 R C 2.357 178.657 176.300 -0.001 0.000 1.111 145 R CA 1.453 57.539 56.100 -0.022 0.000 0.976 145 R CB -0.010 30.260 30.300 -0.049 0.000 0.870 145 R HN 0.156 nan 8.270 nan 0.000 0.445 146 Q N 0.169 119.983 119.800 0.023 0.000 2.119 146 Q HA -0.163 4.177 4.340 -0.001 0.000 0.201 146 Q C 2.012 178.037 176.000 0.042 0.000 0.972 146 Q CA 1.167 56.980 55.803 0.017 0.000 0.847 146 Q CB -0.019 28.722 28.738 0.005 0.000 0.903 146 Q HN 0.299 nan 8.270 nan 0.000 0.433 147 L N 1.005 122.285 121.223 0.094 0.000 2.046 147 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 147 L C 2.172 179.126 176.870 0.140 0.000 1.077 147 L CA 1.761 56.683 54.840 0.137 0.000 0.747 147 L CB -0.391 41.819 42.059 0.251 0.000 0.896 147 L HN 0.126 nan 8.230 nan 0.000 0.432 148 R N -0.730 119.829 120.500 0.098 0.000 2.120 148 R HA -0.074 4.266 4.340 -0.001 0.000 0.234 148 R C 2.150 178.458 176.300 0.013 0.000 1.123 148 R CA 1.146 57.258 56.100 0.020 0.000 0.975 148 R CB -0.526 29.689 30.300 -0.141 0.000 0.866 148 R HN 0.507 nan 8.270 nan 0.000 0.446 149 A N 1.082 123.906 122.820 0.007 0.000 1.968 149 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 149 A C 1.933 179.526 177.584 0.015 0.000 1.169 149 A CA 0.809 52.848 52.037 0.002 0.000 0.638 149 A CB -0.115 18.881 19.000 -0.007 0.000 0.812 149 A HN 0.177 nan 8.150 nan 0.000 0.446 150 R N -0.595 119.921 120.500 0.028 0.000 2.240 150 R HA 0.104 4.443 4.340 -0.001 0.000 0.203 150 R C -0.216 176.106 176.300 0.037 0.000 1.011 150 R CA 0.156 56.276 56.100 0.033 0.000 1.007 150 R CB -0.126 30.196 30.300 0.038 0.000 0.911 150 R HN 0.278 nan 8.270 nan 0.000 0.468 151 V N 3.330 123.271 119.914 0.045 0.000 2.397 151 V HA 0.001 4.120 4.120 -0.001 0.000 0.262 151 V C 0.922 177.036 176.094 0.032 0.000 1.047 151 V CA 0.509 62.834 62.300 0.042 0.000 1.003 151 V CB 0.974 32.840 31.823 0.072 0.000 1.037 151 V HN 0.110 nan 8.190 nan 0.000 0.480 152 K N 4.995 125.409 120.400 0.024 0.000 2.379 152 K HA 0.179 4.499 4.320 -0.001 0.000 0.194 152 K C 0.650 177.259 176.600 0.015 0.000 1.031 152 K CA 0.354 56.652 56.287 0.019 0.000 1.037 152 K CB 0.198 32.709 32.500 0.019 0.000 0.824 152 K HN 0.838 nan 8.250 nan 0.000 0.516 153 R N -2.070 118.439 120.500 0.014 0.000 2.739 153 R HA 0.324 4.663 4.340 -0.001 0.000 0.266 153 R C -1.628 174.677 176.300 0.007 0.000 1.044 153 R CA -0.699 55.407 56.100 0.010 0.000 0.885 153 R CB 0.752 31.055 30.300 0.004 0.000 1.260 153 R HN -0.229 nan 8.270 nan 0.000 0.477 154 V N 3.539 123.457 119.914 0.008 0.000 2.325 154 V HA 0.394 4.514 4.120 -0.001 0.000 0.280 154 V C -0.199 175.892 176.094 -0.006 0.000 1.016 154 V CA -0.580 61.722 62.300 0.003 0.000 0.818 154 V CB 1.157 32.991 31.823 0.019 0.000 1.019 154 V HN 0.513 nan 8.190 nan 0.000 0.434 155 L N 5.991 127.204 121.223 -0.016 0.000 2.334 155 L HA 0.635 4.975 4.340 -0.001 0.000 0.270 155 L C -2.500 174.352 176.870 -0.031 0.000 1.018 155 L CA -2.101 52.726 54.840 -0.021 0.000 0.811 155 L CB 2.126 44.173 42.059 -0.020 0.000 1.271 155 L HN 0.335 nan 8.230 nan 0.000 0.443 156 P HA 0.395 nan 4.420 nan 0.000 0.278 156 P C -1.054 176.227 177.300 -0.032 0.000 1.238 156 P CA -0.125 62.941 63.100 -0.057 0.000 0.794 156 P CB 1.207 32.858 31.700 -0.080 0.000 0.955 157 I N 1.355 121.921 120.570 -0.007 0.000 2.918 157 I HA 0.466 4.635 4.170 -0.001 0.000 0.301 157 I C -1.888 174.305 176.117 0.127 0.000 1.312 157 I CA -0.656 60.660 61.300 0.026 0.000 1.007 157 I CB 2.572 40.568 38.000 -0.006 0.000 1.281 157 I HN 0.182 nan 8.210 nan 0.000 0.440 158 D N 5.171 125.632 120.400 0.101 0.000 2.386 158 D HA 0.207 4.846 4.640 -0.001 0.000 0.247 158 D C 0.546 176.848 176.300 0.003 0.000 1.336 158 D CA -0.370 53.708 54.000 0.130 0.000 0.976 158 D CB 1.916 42.854 40.800 0.230 0.000 1.257 158 D HN 0.356 nan 8.370 nan 0.000 0.570 159 V N 2.156 121.987 119.914 -0.138 0.000 3.241 159 V HA -0.047 4.072 4.120 -0.001 0.000 0.269 159 V C 1.214 177.302 176.094 -0.010 0.000 1.151 159 V CA 1.083 63.300 62.300 -0.138 0.000 1.158 159 V CB -0.720 30.945 31.823 -0.263 0.000 0.764 159 V HN 0.508 nan 8.190 nan 0.000 0.508 160 H N -0.126 119.031 119.070 0.145 0.000 2.539 160 H HA 0.315 4.871 4.556 -0.001 0.000 0.267 160 H C 0.453 175.913 175.328 0.221 0.000 0.982 160 H CA 0.232 56.413 56.048 0.222 0.000 1.146 160 H CB 0.218 30.033 29.762 0.088 0.000 1.382 160 H HN 0.530 nan 8.280 nan 0.000 0.577 161 Q N 0.626 120.513 119.800 0.145 0.000 2.241 161 Q HA 0.175 4.514 4.340 -0.001 0.000 0.254 161 Q C -1.714 174.039 176.000 -0.412 0.000 0.917 161 Q CA -2.177 53.581 55.803 -0.075 0.000 0.919 161 Q CB 1.603 30.334 28.738 -0.011 0.000 1.237 161 Q HN 0.050 nan 8.270 nan 0.000 0.434 162 P HA -0.206 nan 4.420 nan 0.000 0.218 162 P C -0.308 176.817 177.300 -0.291 0.000 1.152 162 P CA 1.637 64.396 63.100 -0.568 0.000 0.857 162 P CB 0.349 31.888 31.700 -0.268 0.000 0.787 163 Q N -1.732 117.965 119.800 -0.172 0.000 2.571 163 Q HA 0.187 4.526 4.340 -0.001 0.000 0.243 163 Q C -1.949 174.014 176.000 -0.061 0.000 1.055 163 Q CA -1.839 53.912 55.803 -0.087 0.000 0.815 163 Q CB 1.098 29.800 28.738 -0.059 0.000 1.151 163 Q HN 0.102 nan 8.270 nan 0.000 0.519 164 P HA -0.225 nan 4.420 nan 0.000 0.217 164 P C 0.575 177.870 177.300 -0.009 0.000 1.148 164 P CA 1.383 64.474 63.100 -0.015 0.000 0.834 164 P CB 0.317 32.014 31.700 -0.006 0.000 0.783 165 L N -3.381 117.833 121.223 -0.016 0.000 2.529 165 L HA 0.301 4.641 4.340 -0.001 0.000 0.223 165 L C 1.059 177.919 176.870 -0.015 0.000 1.113 165 L CA 0.229 55.060 54.840 -0.015 0.000 0.861 165 L CB -0.658 41.391 42.059 -0.017 0.000 1.012 165 L HN 0.087 nan 8.230 nan 0.000 0.461 166 G N 0.058 108.847 108.800 -0.018 0.000 2.662 166 G HA2 0.037 3.997 3.960 -0.001 0.000 0.686 166 G HA3 0.037 3.997 3.960 -0.001 0.000 0.686 166 G C -0.505 174.384 174.900 -0.019 0.000 1.271 166 G CA -0.622 44.468 45.100 -0.017 0.000 0.816 166 G HN 0.281 nan 8.290 nan 0.000 0.608 167 A N -0.139 122.670 122.820 -0.017 0.000 2.388 167 A HA 0.803 5.123 4.320 -0.001 0.000 0.257 167 A C 1.816 179.393 177.584 -0.012 0.000 1.095 167 A CA 1.547 53.575 52.037 -0.016 0.000 0.791 167 A CB 0.390 19.380 19.000 -0.015 0.000 1.029 167 A HN 2.933 nan 8.150 nan 0.000 0.489 168 G N 1.230 110.024 108.800 -0.011 0.000 2.221 168 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.265 168 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.265 168 G C 0.508 175.403 174.900 -0.008 0.000 1.041 168 G CA 0.668 45.763 45.100 -0.009 0.000 0.807 168 G HN 1.640 nan 8.290 nan 0.000 0.502 169 S N -0.261 115.433 115.700 -0.010 0.000 2.579 169 S HA 0.460 4.930 4.470 -0.001 0.000 0.275 169 S C 0.333 174.929 174.600 -0.007 0.000 1.345 169 S CA -0.155 58.039 58.200 -0.010 0.000 1.031 169 S CB 0.851 64.044 63.200 -0.012 0.000 0.892 169 S HN 0.126 nan 8.310 nan 0.000 0.529 170 P HA 0.112 nan 4.420 nan 0.000 0.217 170 P C -0.068 177.231 177.300 -0.001 0.000 1.150 170 P CA 0.786 63.884 63.100 -0.003 0.000 0.832 170 P CB -0.195 31.503 31.700 -0.004 0.000 0.787 171 A N 1.927 124.744 122.820 -0.004 0.000 2.573 171 A HA 0.107 4.427 4.320 -0.001 0.000 0.250 171 A C -1.825 175.760 177.584 0.002 0.000 1.049 171 A CA -0.584 51.451 52.037 -0.002 0.000 0.767 171 A CB -1.073 17.922 19.000 -0.008 0.000 0.965 171 A HN 0.151 nan 8.150 nan 0.000 0.514 172 P HA 0.245 nan 4.420 nan 0.000 0.269 172 P C -0.836 176.473 177.300 0.015 0.000 1.252 172 P CA 0.495 63.604 63.100 0.014 0.000 0.780 172 P CB 0.323 32.037 31.700 0.023 0.000 0.829 173 L N 6.153 127.382 121.223 0.010 0.000 2.334 173 L HA 0.571 4.911 4.340 -0.001 0.000 0.273 173 L C -1.494 175.383 176.870 0.012 0.000 1.013 173 L CA -2.121 52.725 54.840 0.009 0.000 0.816 173 L CB 1.669 43.729 42.059 0.002 0.000 1.278 173 L HN 0.276 nan 8.230 nan 0.000 0.431 174 P HA 0.388 nan 4.420 nan 0.000 0.284 174 P C -0.854 176.463 177.300 0.029 0.000 1.253 174 P CA -0.448 62.661 63.100 0.015 0.000 0.800 174 P CB 1.625 33.331 31.700 0.010 0.000 0.961 175 A N 1.923 124.759 122.820 0.027 0.000 2.386 175 A HA 0.117 4.437 4.320 -0.001 0.000 0.248 175 A C 1.037 178.663 177.584 0.071 0.000 1.082 175 A CA -0.274 51.786 52.037 0.039 0.000 0.789 175 A CB -0.034 18.967 19.000 0.003 0.000 1.025 175 A HN 0.601 nan 8.150 nan 0.000 0.490 176 D N 0.078 120.554 120.400 0.128 0.000 2.317 176 D HA 0.278 4.918 4.640 -0.001 0.000 0.211 176 D C 0.575 177.003 176.300 0.213 0.000 0.966 176 D CA 1.696 55.822 54.000 0.210 0.000 0.876 176 D CB 0.208 41.220 40.800 0.353 0.000 0.927 176 D HN 0.710 nan 8.370 nan 0.000 0.519 177 A N -0.049 122.809 122.820 0.064 0.000 2.612 177 A HA 0.654 4.973 4.320 -0.001 0.000 0.293 177 A C -1.663 175.867 177.584 -0.091 0.000 1.075 177 A CA -0.630 51.409 52.037 0.003 0.000 0.680 177 A CB 1.111 20.055 19.000 -0.092 0.000 1.279 177 A HN 0.036 nan 8.150 nan 0.000 0.411 178 L N 0.519 121.719 121.223 -0.039 0.000 2.388 178 L HA 0.794 5.133 4.340 -0.001 0.000 0.264 178 L C -1.067 175.760 176.870 -0.071 0.000 0.998 178 L CA -1.100 53.703 54.840 -0.060 0.000 0.817 178 L CB 2.234 44.284 42.059 -0.014 0.000 1.338 178 L HN 0.500 nan 8.230 nan 0.000 0.414 179 V N 0.836 120.694 119.914 -0.092 0.000 2.789 179 V HA 0.683 4.803 4.120 -0.001 0.000 0.311 179 V C -0.658 175.372 176.094 -0.107 0.000 1.073 179 V CA -0.460 61.785 62.300 -0.091 0.000 0.921 179 V CB 2.105 33.874 31.823 -0.090 0.000 1.009 179 V HN 0.764 nan 8.190 nan 0.000 0.426 180 S N 2.381 118.013 115.700 -0.113 0.000 2.592 180 S HA 0.806 5.275 4.470 -0.001 0.000 0.275 180 S C -1.075 173.438 174.600 -0.144 0.000 1.169 180 S CA 0.144 58.273 58.200 -0.118 0.000 0.958 180 S CB 1.441 64.576 63.200 -0.107 0.000 1.095 180 S HN 1.405 nan 8.310 nan 0.000 0.471 181 A N 3.043 125.785 122.820 -0.129 0.000 2.353 181 A HA 0.781 5.101 4.320 -0.001 0.000 0.299 181 A C -0.209 177.355 177.584 -0.034 0.000 1.089 181 A CA -0.574 51.340 52.037 -0.206 0.000 0.736 181 A CB -0.153 18.811 19.000 -0.061 0.000 1.195 181 A HN 1.473 nan 8.150 nan 0.000 0.447 182 F N 0.380 120.344 119.950 0.024 0.000 3.090 182 F HA -0.310 4.216 4.527 -0.001 0.000 0.282 182 F C 1.461 177.276 175.800 0.025 0.000 0.923 182 F CA 0.819 58.840 58.000 0.036 0.000 0.977 182 F CB -1.707 37.332 39.000 0.065 0.000 0.954 182 F HN 0.720 nan 8.300 nan 0.000 0.695 183 C N -0.181 119.182 119.300 0.106 0.000 2.742 183 C HA 0.179 4.638 4.460 -0.001 0.000 0.284 183 C C 2.587 177.608 174.990 0.051 0.000 1.481 183 C CA 0.859 59.896 59.018 0.032 0.000 1.809 183 C CB -1.046 26.660 27.740 -0.058 0.000 1.991 183 C HN 0.516 nan 8.230 nan 0.000 0.660 184 L N 2.291 123.527 121.223 0.022 0.000 1.991 184 L HA -0.195 4.145 4.340 -0.001 0.000 0.221 184 L C 2.863 179.906 176.870 0.288 0.000 1.079 184 L CA 2.633 57.477 54.840 0.007 0.000 0.778 184 L CB -1.144 40.749 42.059 -0.277 0.000 0.893 184 L HN 0.631 nan 8.230 nan 0.000 0.437 185 E N 0.982 121.482 120.200 0.500 0.000 2.268 185 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 185 E C 1.870 178.678 176.600 0.347 0.000 0.995 185 E CA 1.328 58.017 56.400 0.481 0.000 0.836 185 E CB -0.100 29.829 29.700 0.383 0.000 0.763 185 E HN 0.459 nan 8.360 nan 0.000 0.491 186 A N 1.360 124.377 122.820 0.328 0.000 2.208 186 A HA 0.119 4.439 4.320 -0.001 0.000 0.209 186 A C 1.962 179.795 177.584 0.416 0.000 1.161 186 A CA 0.891 53.170 52.037 0.404 0.000 0.782 186 A CB -0.028 19.209 19.000 0.395 0.000 0.816 186 A HN 0.311 nan 8.150 nan 0.000 0.477 187 V N -4.648 115.434 119.914 0.281 0.000 3.337 187 V HA 0.381 4.501 4.120 -0.001 0.000 0.307 187 V C 0.048 176.335 176.094 0.322 0.000 1.505 187 V CA 0.035 62.489 62.300 0.258 0.000 1.072 187 V CB -0.046 31.768 31.823 -0.015 0.000 0.929 187 V HN 0.105 nan 8.190 nan 0.000 0.455 188 S N 2.509 118.391 115.700 0.304 0.000 2.437 188 S HA 0.579 5.048 4.470 -0.001 0.000 0.305 188 S C -1.851 172.870 174.600 0.203 0.000 1.109 188 S CA -0.624 57.757 58.200 0.302 0.000 1.099 188 S CB 1.940 65.352 63.200 0.353 0.000 1.004 188 S HN 0.258 nan 8.310 nan 0.000 0.475 189 P HA -0.031 nan 4.420 nan 0.000 0.217 189 P C -0.260 177.089 177.300 0.083 0.000 1.150 189 P CA 1.184 64.334 63.100 0.082 0.000 0.832 189 P CB 0.099 31.816 31.700 0.029 0.000 0.787 190 D N -4.007 116.446 120.400 0.089 0.000 2.626 190 D HA 0.124 4.764 4.640 -0.001 0.000 0.278 190 D C 0.455 176.815 176.300 0.100 0.000 1.211 190 D CA -0.822 53.221 54.000 0.072 0.000 0.903 190 D CB -0.129 40.697 40.800 0.044 0.000 1.408 190 D HN -0.297 nan 8.370 nan 0.000 0.454 191 L N 0.574 121.829 121.223 0.053 0.000 2.127 191 L HA 0.012 4.351 4.340 -0.001 0.000 0.211 191 L C 2.060 179.011 176.870 0.134 0.000 1.089 191 L CA 2.549 57.423 54.840 0.057 0.000 0.757 191 L CB -1.132 40.916 42.059 -0.019 0.000 0.899 191 L HN 0.678 nan 8.230 nan 0.000 0.434 192 A N -2.168 120.704 122.820 0.086 0.000 1.930 192 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 192 A C 2.518 180.148 177.584 0.077 0.000 1.175 192 A CA 1.677 53.757 52.037 0.071 0.000 0.627 192 A CB -0.848 18.177 19.000 0.041 0.000 0.815 192 A HN 0.484 nan 8.150 nan 0.000 0.443 193 S N -1.589 114.169 115.700 0.096 0.000 2.371 193 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 193 S C 1.724 176.410 174.600 0.143 0.000 1.029 193 S CA 1.313 59.570 58.200 0.094 0.000 0.978 193 S CB -0.499 62.751 63.200 0.083 0.000 0.833 193 S HN 0.585 nan 8.310 nan 0.000 0.466 194 F N 2.233 122.204 119.950 0.036 0.000 2.134 194 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 194 F C 2.418 178.206 175.800 -0.021 0.000 1.097 194 F CA 2.153 60.168 58.000 0.024 0.000 1.264 194 F CB -0.576 38.440 39.000 0.027 0.000 1.001 194 F HN 0.262 nan 8.300 nan 0.000 0.479 195 Q N 0.759 120.668 119.800 0.181 0.000 2.050 195 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 195 Q C 2.308 178.246 176.000 -0.102 0.000 0.980 195 Q CA 1.886 57.723 55.803 0.058 0.000 0.840 195 Q CB -0.293 28.503 28.738 0.098 0.000 0.898 195 Q HN 0.380 nan 8.270 nan 0.000 0.424 196 R N -0.497 119.923 120.500 -0.134 0.000 2.075 196 R HA -0.034 4.306 4.340 -0.001 0.000 0.232 196 R C 2.272 178.163 176.300 -0.681 0.000 1.126 196 R CA 1.061 56.961 56.100 -0.334 0.000 0.963 196 R CB -0.503 29.643 30.300 -0.258 0.000 0.858 196 R HN 0.352 nan 8.270 nan 0.000 0.435 197 A N 1.391 123.945 122.820 -0.443 0.000 1.908 197 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 197 A C 2.077 179.472 177.584 -0.314 0.000 1.181 197 A CA 1.111 52.917 52.037 -0.385 0.000 0.627 197 A CB -0.467 18.360 19.000 -0.288 0.000 0.818 197 A HN 0.221 nan 8.150 nan 0.000 0.445 198 L N 0.344 121.357 121.223 -0.350 0.000 2.017 198 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 198 L C 1.687 178.511 176.870 -0.077 0.000 1.073 198 L CA 2.487 57.179 54.840 -0.248 0.000 0.745 198 L CB -0.790 41.098 42.059 -0.284 0.000 0.894 198 L HN 0.388 nan 8.230 nan 0.000 0.432 199 D N -1.344 119.005 120.400 -0.085 0.000 2.117 199 D HA -0.213 4.426 4.640 -0.001 0.000 0.197 199 D C 1.975 178.335 176.300 0.100 0.000 0.987 199 D CA 1.770 55.777 54.000 0.012 0.000 0.829 199 D CB -0.300 40.508 40.800 0.015 0.000 0.961 199 D HN 0.609 nan 8.370 nan 0.000 0.460 200 H N 0.830 119.886 119.070 -0.023 0.000 2.290 200 H HA -0.092 4.463 4.556 -0.001 0.000 0.298 200 H C 2.489 177.799 175.328 -0.030 0.000 1.087 200 H CA 1.182 57.215 56.048 -0.025 0.000 1.291 200 H CB -0.096 29.648 29.762 -0.030 0.000 1.369 200 H HN 0.236 nan 8.280 nan 0.000 0.492 201 I N -0.998 119.626 120.570 0.089 0.000 2.676 201 I HA -0.096 4.074 4.170 -0.001 0.000 0.259 201 I C 1.704 177.851 176.117 0.049 0.000 1.194 201 I CA 1.196 62.517 61.300 0.035 0.000 1.473 201 I CB -0.270 37.720 38.000 -0.017 0.000 1.096 201 I HN 0.003 nan 8.210 nan 0.000 0.443 202 T N 1.329 115.927 114.554 0.074 0.000 2.977 202 T HA -0.118 4.231 4.350 -0.001 0.000 0.271 202 T C 1.912 176.616 174.700 0.007 0.000 1.105 202 T CA 1.961 64.107 62.100 0.076 0.000 1.116 202 T CB -0.552 68.352 68.868 0.060 0.000 0.878 202 T HN 0.720 nan 8.240 nan 0.000 0.509 203 T N 0.359 114.923 114.554 0.016 0.000 3.035 203 T HA 0.124 4.474 4.350 -0.001 0.000 0.268 203 T C 1.713 176.410 174.700 -0.005 0.000 1.109 203 T CA 0.476 62.574 62.100 -0.003 0.000 1.119 203 T CB -0.481 68.388 68.868 0.002 0.000 0.900 203 T HN 0.342 nan 8.240 nan 0.000 0.503 204 L N -0.185 121.041 121.223 0.005 0.000 2.591 204 L HA 0.406 4.746 4.340 -0.001 0.000 0.228 204 L C 0.458 177.332 176.870 0.007 0.000 1.133 204 L CA -0.184 54.658 54.840 0.003 0.000 0.880 204 L CB -0.053 42.006 42.059 0.001 0.000 1.033 204 L HN 0.257 nan 8.230 nan 0.000 0.450 205 L N 1.125 122.353 121.223 0.009 0.000 2.296 205 L HA 0.353 4.692 4.340 -0.001 0.000 0.286 205 L C 0.523 177.387 176.870 -0.010 0.000 1.023 205 L CA -0.508 54.341 54.840 0.015 0.000 0.812 205 L CB 1.071 43.157 42.059 0.046 0.000 1.223 205 L HN 0.153 nan 8.230 nan 0.000 0.421 206 R N 4.560 125.064 120.500 0.006 0.000 2.694 206 R HA 0.376 4.716 4.340 -0.001 0.000 0.268 206 R C -2.391 173.890 176.300 -0.032 0.000 1.061 206 R CA -1.256 54.841 56.100 -0.005 0.000 1.133 206 R CB -0.534 29.779 30.300 0.021 0.000 1.020 206 R HN 0.410 nan 8.270 nan 0.000 0.475 207 P HA 0.044 nan 4.420 nan 0.000 0.268 207 P C 0.402 177.667 177.300 -0.058 0.000 1.204 207 P CA 1.194 64.251 63.100 -0.072 0.000 0.768 207 P CB 0.980 32.644 31.700 -0.059 0.000 0.842 208 G N 1.690 110.435 108.800 -0.092 0.000 2.225 208 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.254 208 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.254 208 G C 0.684 175.500 174.900 -0.140 0.000 0.988 208 G CA -0.109 44.934 45.100 -0.094 0.000 0.625 208 G HN 0.886 nan 8.290 nan 0.000 0.527 209 G N -0.455 108.297 108.800 -0.080 0.000 2.667 209 G HA2 0.499 4.459 3.960 -0.001 0.000 0.250 209 G HA3 0.499 4.459 3.960 -0.001 0.000 0.250 209 G C -0.317 174.516 174.900 -0.112 0.000 1.212 209 G CA -0.150 44.945 45.100 -0.008 0.000 0.874 209 G HN 0.482 nan 8.290 nan 0.000 0.561 210 H N -0.708 118.481 119.070 0.197 0.000 2.524 210 H HA 0.431 4.986 4.556 -0.001 0.000 0.353 210 H C -0.931 174.496 175.328 0.165 0.000 1.136 210 H CA -0.516 55.679 56.048 0.244 0.000 1.193 210 H CB 2.322 32.270 29.762 0.310 0.000 1.558 210 H HN 0.322 nan 8.280 nan 0.000 0.515 211 L N 3.675 125.053 121.223 0.259 0.000 2.349 211 L HA 0.358 4.698 4.340 -0.001 0.000 0.278 211 L C -1.491 175.377 176.870 -0.002 0.000 0.996 211 L CA -0.420 54.458 54.840 0.063 0.000 0.825 211 L CB 0.948 42.949 42.059 -0.097 0.000 1.243 211 L HN 0.451 nan 8.230 nan 0.000 0.412 212 L N 6.230 127.412 121.223 -0.069 0.000 2.276 212 L HA 0.497 4.837 4.340 -0.001 0.000 0.286 212 L C -0.930 175.841 176.870 -0.164 0.000 1.024 212 L CA -0.606 54.141 54.840 -0.154 0.000 0.826 212 L CB 1.524 43.519 42.059 -0.107 0.000 1.211 212 L HN 0.531 nan 8.230 nan 0.000 0.422 213 L N 5.379 126.452 121.223 -0.250 0.000 2.333 213 L HA 0.633 4.973 4.340 -0.001 0.000 0.280 213 L C -0.613 176.137 176.870 -0.201 0.000 1.004 213 L CA -0.006 54.744 54.840 -0.151 0.000 0.820 213 L CB 1.541 43.579 42.059 -0.036 0.000 1.247 213 L HN 0.379 nan 8.230 nan 0.000 0.416 214 I N 4.049 124.427 120.570 -0.320 0.000 2.530 214 I HA 0.852 5.021 4.170 -0.001 0.000 0.297 214 I C 0.286 175.727 176.117 -1.126 0.000 1.011 214 I CA -0.577 60.355 61.300 -0.613 0.000 1.107 214 I CB 2.042 39.828 38.000 -0.356 0.000 1.285 214 I HN 0.738 nan 8.210 nan 0.000 0.436 215 G N 2.909 110.687 108.800 -1.704 0.000 2.559 215 G HA2 0.652 4.612 3.960 -0.001 0.000 0.291 215 G HA3 0.652 4.612 3.960 -0.001 0.000 0.291 215 G C -1.856 172.785 174.900 -0.431 0.000 1.424 215 G CA -0.592 43.815 45.100 -1.155 0.000 0.786 215 G HN 0.738 nan 8.290 nan 0.000 0.485 216 A N -0.130 122.832 122.820 0.237 0.000 2.328 216 A HA 0.731 5.051 4.320 -0.001 0.000 0.284 216 A C -0.085 177.687 177.584 0.313 0.000 1.160 216 A CA -0.290 51.946 52.037 0.331 0.000 0.818 216 A CB 0.296 19.468 19.000 0.288 0.000 1.087 216 A HN 0.635 nan 8.150 nan 0.000 0.504 217 L N 2.131 123.505 121.223 0.252 0.000 2.289 217 L HA 0.352 4.691 4.340 -0.001 0.000 0.285 217 L C 0.075 176.995 176.870 0.083 0.000 1.049 217 L CA -0.514 54.440 54.840 0.191 0.000 0.804 217 L CB 0.992 43.156 42.059 0.174 0.000 1.195 217 L HN 0.801 nan 8.230 nan 0.000 0.428 218 E N 1.416 121.644 120.200 0.046 0.000 2.269 218 E HA -0.248 4.102 4.350 -0.001 0.000 0.223 218 E C -0.280 176.327 176.600 0.012 0.000 1.244 218 E CA 0.832 57.242 56.400 0.017 0.000 0.713 218 E CB -1.049 28.652 29.700 0.002 0.000 1.178 218 E HN 0.674 nan 8.360 nan 0.000 0.370 219 E N -0.102 120.117 120.200 0.032 0.000 2.195 219 E HA 0.423 4.772 4.350 -0.001 0.000 0.271 219 E C 0.658 177.289 176.600 0.052 0.000 0.923 219 E CA 0.297 56.699 56.400 0.003 0.000 0.790 219 E CB 0.987 30.696 29.700 0.015 0.000 1.155 219 E HN 0.089 nan 8.360 nan 0.000 0.402 220 S N 4.057 119.783 115.700 0.044 0.000 2.559 220 S HA 0.219 4.689 4.470 -0.001 0.000 0.226 220 S C -0.093 174.688 174.600 0.302 0.000 1.030 220 S CA -0.716 57.586 58.200 0.170 0.000 0.956 220 S CB 0.173 63.500 63.200 0.211 0.000 0.900 220 S HN 0.599 nan 8.310 nan 0.000 0.510 221 W N 0.223 121.599 121.300 0.127 0.000 3.153 221 W HA 0.647 5.307 4.660 -0.001 0.000 0.316 221 W C -2.206 174.440 176.519 0.210 0.000 1.255 221 W CA -1.593 55.822 57.345 0.116 0.000 1.192 221 W CB 0.186 29.663 29.460 0.028 0.000 1.400 221 W HN 0.180 nan 8.180 nan 0.000 0.568 222 Y N 0.096 120.585 120.300 0.315 0.000 2.592 222 Y HA 0.746 5.296 4.550 -0.001 0.000 0.334 222 Y C -1.855 174.234 175.900 0.316 0.000 1.136 222 Y CA -1.739 56.456 58.100 0.159 0.000 1.042 222 Y CB 0.997 39.487 38.460 0.050 0.000 1.325 222 Y HN 0.416 nan 8.280 nan 0.000 0.457 223 L N 3.002 124.419 121.223 0.323 0.000 2.334 223 L HA 0.894 5.234 4.340 -0.001 0.000 0.275 223 L C -0.031 176.933 176.870 0.157 0.000 1.036 223 L CA -1.099 53.833 54.840 0.154 0.000 0.807 223 L CB 1.979 44.145 42.059 0.178 0.000 1.231 223 L HN 0.964 nan 8.230 nan 0.000 0.438 224 A N 1.862 124.674 122.820 -0.012 0.000 3.365 224 A HA 0.640 4.960 4.320 -0.001 0.000 0.258 224 A C 0.368 177.843 177.584 -0.182 0.000 0.964 224 A CA 0.193 52.149 52.037 -0.135 0.000 0.988 224 A CB 0.159 18.884 19.000 -0.459 0.000 1.193 224 A HN 1.028 nan 8.150 nan 0.000 0.508 225 G N 0.775 109.525 108.800 -0.083 0.000 2.742 225 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.255 225 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.255 225 G C 0.770 175.640 174.900 -0.050 0.000 1.322 225 G CA 0.467 45.528 45.100 -0.066 0.000 0.967 225 G HN 0.454 nan 8.290 nan 0.000 0.556 226 E N 1.174 121.344 120.200 -0.049 0.000 2.112 226 E HA 0.361 4.711 4.350 -0.001 0.000 0.190 226 E C 1.680 178.245 176.600 -0.058 0.000 0.979 226 E CA 0.496 56.870 56.400 -0.042 0.000 0.814 226 E CB -0.009 29.674 29.700 -0.027 0.000 0.762 226 E HN 0.877 nan 8.360 nan 0.000 0.460 227 A N 2.202 124.980 122.820 -0.070 0.000 2.491 227 A HA 0.132 4.451 4.320 -0.001 0.000 0.261 227 A C 0.104 177.610 177.584 -0.130 0.000 1.101 227 A CA 0.107 52.085 52.037 -0.098 0.000 0.772 227 A CB -0.067 18.878 19.000 -0.093 0.000 1.043 227 A HN 0.096 nan 8.150 nan 0.000 0.501 228 R N 3.294 123.714 120.500 -0.134 0.000 2.246 228 R HA 0.558 4.897 4.340 -0.001 0.000 0.332 228 R C -1.410 174.784 176.300 -0.176 0.000 0.974 228 R CA -0.349 55.677 56.100 -0.122 0.000 0.837 228 R CB 0.253 30.471 30.300 -0.136 0.000 1.145 228 R HN 0.649 nan 8.270 nan 0.000 0.467 229 L N 2.730 123.768 121.223 -0.308 0.000 2.343 229 L HA 0.411 4.750 4.340 -0.001 0.000 0.275 229 L C 0.436 177.248 176.870 -0.097 0.000 1.056 229 L CA -0.542 54.081 54.840 -0.362 0.000 0.804 229 L CB 1.998 43.602 42.059 -0.759 0.000 1.203 229 L HN 0.572 nan 8.230 nan 0.000 0.440 230 T N 2.085 116.630 114.554 -0.014 0.000 2.817 230 T HA 0.535 4.884 4.350 -0.001 0.000 0.293 230 T C -0.355 174.460 174.700 0.191 0.000 0.964 230 T CA -0.246 61.920 62.100 0.110 0.000 1.085 230 T CB 0.824 69.735 68.868 0.072 0.000 0.921 230 T HN 0.247 nan 8.240 nan 0.000 0.502 231 V N 3.943 123.996 119.914 0.233 0.000 2.823 231 V HA 0.489 4.609 4.120 -0.001 0.000 0.312 231 V C -0.075 176.126 176.094 0.179 0.000 1.072 231 V CA -0.969 61.483 62.300 0.253 0.000 0.937 231 V CB 2.148 34.154 31.823 0.304 0.000 1.013 231 V HN 0.630 nan 8.190 nan 0.000 0.430 232 V N 6.119 126.129 119.914 0.160 0.000 2.461 232 V HA 0.436 4.555 4.120 -0.001 0.000 0.275 232 V C -2.275 173.850 176.094 0.052 0.000 1.047 232 V CA -1.875 60.480 62.300 0.092 0.000 0.955 232 V CB 1.718 33.585 31.823 0.074 0.000 0.988 232 V HN 0.841 nan 8.190 nan 0.000 0.471 233 P HA 0.239 nan 4.420 nan 0.000 0.279 233 P C -0.703 176.568 177.300 -0.049 0.000 1.318 233 P CA 0.115 63.222 63.100 0.012 0.000 0.819 233 P CB 0.691 32.405 31.700 0.022 0.000 0.927 234 V N 1.359 121.224 119.914 -0.083 0.000 2.850 234 V HA 0.854 4.974 4.120 -0.001 0.000 0.315 234 V C 0.138 176.158 176.094 -0.123 0.000 1.064 234 V CA -0.877 61.316 62.300 -0.180 0.000 0.979 234 V CB 1.863 33.450 31.823 -0.393 0.000 1.039 234 V HN 0.480 nan 8.190 nan 0.000 0.452 235 S N 0.531 116.139 115.700 -0.153 0.000 2.704 235 S HA 0.453 4.923 4.470 -0.001 0.000 0.305 235 S C 0.790 175.290 174.600 -0.165 0.000 1.107 235 S CA 0.146 58.280 58.200 -0.109 0.000 0.993 235 S CB 1.673 64.824 63.200 -0.082 0.000 1.110 235 S HN 1.010 nan 8.310 nan 0.000 0.534 236 E N 0.650 120.784 120.200 -0.110 0.000 2.077 236 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 236 E C 1.594 178.107 176.600 -0.144 0.000 0.989 236 E CA 1.491 57.811 56.400 -0.133 0.000 0.800 236 E CB -0.235 29.446 29.700 -0.031 0.000 0.746 236 E HN 0.804 nan 8.360 nan 0.000 0.452 237 E N 0.268 120.410 120.200 -0.097 0.000 2.085 237 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 237 E C 2.096 178.632 176.600 -0.106 0.000 0.994 237 E CA 1.505 57.855 56.400 -0.082 0.000 0.801 237 E CB -0.052 29.613 29.700 -0.057 0.000 0.743 237 E HN 0.408 nan 8.360 nan 0.000 0.453 238 E N 0.196 120.314 120.200 -0.137 0.000 2.077 238 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 238 E C 2.227 178.715 176.600 -0.187 0.000 0.989 238 E CA 1.012 57.318 56.400 -0.156 0.000 0.800 238 E CB 0.049 29.631 29.700 -0.197 0.000 0.746 238 E HN 0.072 nan 8.360 nan 0.000 0.452 239 V N 1.283 121.022 119.914 -0.291 0.000 2.343 239 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 239 V C 2.446 178.435 176.094 -0.175 0.000 1.051 239 V CA 2.059 64.167 62.300 -0.320 0.000 1.036 239 V CB -0.478 30.896 31.823 -0.748 0.000 0.654 239 V HN 0.190 nan 8.190 nan 0.000 0.451 240 R N 0.680 121.083 120.500 -0.162 0.000 2.080 240 R HA -0.252 4.087 4.340 -0.001 0.000 0.236 240 R C 2.320 178.588 176.300 -0.052 0.000 1.137 240 R CA 2.286 58.329 56.100 -0.096 0.000 0.943 240 R CB -0.440 29.815 30.300 -0.075 0.000 0.846 240 R HN 0.531 nan 8.270 nan 0.000 0.431 241 E N 0.433 120.605 120.200 -0.046 0.000 2.085 241 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 241 E C 1.702 178.309 176.600 0.011 0.000 0.994 241 E CA 1.938 58.327 56.400 -0.018 0.000 0.801 241 E CB -0.380 29.306 29.700 -0.024 0.000 0.743 241 E HN 0.476 nan 8.360 nan 0.000 0.453 242 A N 0.440 123.279 122.820 0.030 0.000 1.902 242 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 242 A C 2.368 180.000 177.584 0.079 0.000 1.181 242 A CA 1.428 53.520 52.037 0.092 0.000 0.623 242 A CB -0.742 18.400 19.000 0.237 0.000 0.818 242 A HN 0.356 nan 8.150 nan 0.000 0.443 243 L N -0.602 120.645 121.223 0.040 0.000 2.017 243 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 243 L C 2.552 179.509 176.870 0.145 0.000 1.073 243 L CA 1.187 56.049 54.840 0.037 0.000 0.745 243 L CB -0.519 41.489 42.059 -0.086 0.000 0.894 243 L HN 0.253 nan 8.230 nan 0.000 0.432 244 V N -0.274 119.681 119.914 0.068 0.000 2.343 244 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 244 V C 2.564 178.690 176.094 0.052 0.000 1.051 244 V CA 1.695 64.028 62.300 0.055 0.000 1.036 244 V CB -0.642 31.191 31.823 0.016 0.000 0.654 244 V HN 0.416 nan 8.190 nan 0.000 0.451 245 R N -0.089 120.441 120.500 0.050 0.000 2.152 245 R HA -0.076 4.264 4.340 -0.001 0.000 0.232 245 R C 2.177 178.500 176.300 0.039 0.000 1.117 245 R CA 1.438 57.560 56.100 0.036 0.000 0.981 245 R CB -0.336 29.985 30.300 0.035 0.000 0.870 245 R HN 0.414 nan 8.270 nan 0.000 0.451 246 S N -0.600 115.152 115.700 0.087 0.000 2.593 246 S HA 0.116 4.586 4.470 -0.001 0.000 0.217 246 S C 0.919 175.485 174.600 -0.057 0.000 0.966 246 S CA 0.636 58.878 58.200 0.070 0.000 0.914 246 S CB 0.929 64.251 63.200 0.204 0.000 0.776 246 S HN 0.654 nan 8.310 nan 0.000 0.523 247 G N 0.745 109.518 108.800 -0.044 0.000 2.164 247 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.212 247 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.212 247 G C -0.357 174.399 174.900 -0.239 0.000 1.031 247 G CA -0.469 44.542 45.100 -0.148 0.000 0.730 247 G HN 0.463 nan 8.290 nan 0.000 0.501 248 Y N -0.435 119.830 120.300 -0.058 0.000 2.487 248 Y HA 0.648 5.198 4.550 -0.001 0.000 0.337 248 Y C 0.609 176.457 175.900 -0.086 0.000 1.076 248 Y CA -0.894 57.161 58.100 -0.076 0.000 1.115 248 Y CB 1.598 40.015 38.460 -0.071 0.000 1.235 248 Y HN 0.083 nan 8.280 nan 0.000 0.468 249 K N 2.087 122.529 120.400 0.070 0.000 2.240 249 K HA 0.504 4.823 4.320 -0.001 0.000 0.271 249 K C -1.490 175.069 176.600 -0.069 0.000 1.018 249 K CA -0.528 55.744 56.287 -0.025 0.000 0.874 249 K CB 0.791 33.246 32.500 -0.075 0.000 1.098 249 K HN 0.524 nan 8.250 nan 0.000 0.458 250 V N 6.426 126.294 119.914 -0.077 0.000 2.439 250 V HA 0.092 4.211 4.120 -0.001 0.000 0.271 250 V C 1.289 177.270 176.094 -0.188 0.000 1.040 250 V CA -0.221 62.007 62.300 -0.120 0.000 1.002 250 V CB 0.788 32.563 31.823 -0.080 0.000 1.000 250 V HN 0.792 nan 8.190 nan 0.000 0.477 251 R N 2.413 122.712 120.500 -0.335 0.000 2.189 251 R HA 0.206 4.545 4.340 -0.001 0.000 0.203 251 R C 0.048 176.204 176.300 -0.239 0.000 1.012 251 R CA 0.374 56.176 56.100 -0.496 0.000 1.015 251 R CB 0.183 29.711 30.300 -1.287 0.000 0.938 251 R HN 0.834 nan 8.270 nan 0.000 0.472 252 D N -0.693 119.666 120.400 -0.067 0.000 2.812 252 D HA 0.242 4.881 4.640 -0.001 0.000 0.210 252 D C -2.049 174.322 176.300 0.117 0.000 1.260 252 D CA -0.507 53.569 54.000 0.127 0.000 0.817 252 D CB 1.170 42.197 40.800 0.379 0.000 1.694 252 D HN -0.162 nan 8.370 nan 0.000 0.530 253 L N 3.707 125.014 121.223 0.140 0.000 2.568 253 L HA 0.554 4.893 4.340 -0.001 0.000 0.262 253 L C -1.335 175.682 176.870 0.245 0.000 0.980 253 L CA -0.160 54.771 54.840 0.151 0.000 0.882 253 L CB 1.085 43.180 42.059 0.059 0.000 1.198 253 L HN 0.475 nan 8.230 nan 0.000 0.425 254 R N 2.366 123.104 120.500 0.396 0.000 2.720 254 R HA 0.870 5.209 4.340 -0.001 0.000 0.272 254 R C -0.691 175.967 176.300 0.597 0.000 0.991 254 R CA -0.908 55.480 56.100 0.480 0.000 1.010 254 R CB 1.914 32.547 30.300 0.555 0.000 1.141 254 R HN 0.474 nan 8.270 nan 0.000 0.494 255 T N 1.322 116.165 114.554 0.481 0.000 2.848 255 T HA 0.261 4.610 4.350 -0.001 0.000 0.285 255 T C -1.713 173.034 174.700 0.078 0.000 0.995 255 T CA -0.551 61.728 62.100 0.297 0.000 0.970 255 T CB 0.851 69.816 68.868 0.161 0.000 0.976 255 T HN 0.420 nan 8.240 nan 0.000 0.441 256 Y N 3.890 123.881 120.300 -0.515 0.000 2.335 256 Y HA 0.647 5.196 4.550 -0.001 0.000 0.338 256 Y C -0.802 174.840 175.900 -0.429 0.000 0.977 256 Y CA -1.253 56.325 58.100 -0.870 0.000 1.114 256 Y CB 0.574 37.842 38.460 -1.987 0.000 1.182 256 Y HN 0.576 nan 8.280 nan 0.000 0.463 257 I N 7.711 127.815 120.570 -0.777 0.000 2.325 257 I HA 0.136 4.305 4.170 -0.001 0.000 0.291 257 I C -0.100 175.536 176.117 -0.802 0.000 1.019 257 I CA -0.616 60.346 61.300 -0.565 0.000 1.302 257 I CB 0.996 38.788 38.000 -0.348 0.000 1.401 257 I HN 0.659 nan 8.210 nan 0.000 0.485 258 M N 11.064 130.390 119.600 -0.456 0.000 2.356 258 M HA 0.179 4.658 4.480 -0.001 0.000 0.348 258 M C -2.193 173.971 176.300 -0.227 0.000 1.595 258 M CA -1.561 53.566 55.300 -0.288 0.000 1.095 258 M CB -0.085 32.449 32.600 -0.110 0.000 1.963 258 M HN 0.230 nan 8.290 nan 0.000 0.459 259 P HA 0.171 nan 4.420 nan 0.000 0.277 259 P C -0.227 177.053 177.300 -0.033 0.000 1.240 259 P CA -0.110 62.931 63.100 -0.099 0.000 0.798 259 P CB 0.658 32.324 31.700 -0.056 0.000 0.979 260 A N 2.151 124.958 122.820 -0.021 0.000 1.915 260 A HA -0.288 4.032 4.320 -0.001 0.000 0.220 260 A C 2.255 179.843 177.584 0.007 0.000 1.198 260 A CA 1.994 54.024 52.037 -0.011 0.000 0.647 260 A CB -2.140 16.859 19.000 -0.002 0.000 0.825 260 A HN 0.804 nan 8.150 nan 0.000 0.456 261 H N -0.326 118.721 119.070 -0.038 0.000 2.489 261 H HA -0.018 4.537 4.556 -0.001 0.000 0.295 261 H C 1.284 176.591 175.328 -0.035 0.000 1.082 261 H CA 1.626 57.655 56.048 -0.031 0.000 1.295 261 H CB -0.060 29.688 29.762 -0.023 0.000 1.380 261 H HN 0.457 nan 8.280 nan 0.000 0.548 262 L N 0.842 122.087 121.223 0.037 0.000 2.640 262 L HA 0.103 4.443 4.340 -0.001 0.000 0.230 262 L C 0.243 177.068 176.870 -0.075 0.000 1.123 262 L CA -0.017 54.818 54.840 -0.008 0.000 0.900 262 L CB 0.363 42.458 42.059 0.060 0.000 1.146 262 L HN 0.056 nan 8.230 nan 0.000 0.484 263 Q N 1.044 120.794 119.800 -0.083 0.000 2.423 263 Q HA 0.102 4.441 4.340 -0.001 0.000 0.235 263 Q C 0.921 176.864 176.000 -0.096 0.000 1.100 263 Q CA 0.084 55.833 55.803 -0.090 0.000 0.908 263 Q CB 0.769 29.464 28.738 -0.071 0.000 1.312 263 Q HN 0.218 nan 8.270 nan 0.000 0.497 264 T N -2.298 112.194 114.554 -0.102 0.000 3.069 264 T HA 0.294 4.643 4.350 -0.001 0.000 0.252 264 T C 1.215 175.895 174.700 -0.033 0.000 1.053 264 T CA 0.374 62.422 62.100 -0.086 0.000 0.964 264 T CB 0.416 69.222 68.868 -0.104 0.000 1.005 264 T HN 0.734 nan 8.240 nan 0.000 0.532 265 G N 1.278 110.073 108.800 -0.008 0.000 2.194 265 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.236 265 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.236 265 G C 0.941 175.951 174.900 0.183 0.000 0.987 265 G CA 0.425 45.592 45.100 0.113 0.000 0.635 265 G HN 1.276 nan 8.290 nan 0.000 0.520 266 V N -1.053 118.882 119.914 0.035 0.000 3.461 266 V HA 0.489 4.608 4.120 -0.001 0.000 0.267 266 V C 0.406 176.476 176.094 -0.039 0.000 1.186 266 V CA 1.553 63.895 62.300 0.071 0.000 1.154 266 V CB -0.554 31.258 31.823 -0.018 0.000 0.802 266 V HN 1.020 nan 8.190 nan 0.000 0.474 267 D N -0.997 119.129 120.400 -0.456 0.000 2.809 267 D HA 0.191 4.830 4.640 -0.001 0.000 0.336 267 D C -0.884 174.729 176.300 -1.144 0.000 1.367 267 D CA 0.176 53.500 54.000 -1.127 0.000 0.815 267 D CB 0.023 40.540 40.800 -0.471 0.000 1.381 267 D HN 0.144 nan 8.370 nan 0.000 0.471 268 D N -0.229 119.492 120.400 -1.132 0.000 2.696 268 D HA 0.188 4.828 4.640 -0.001 0.000 0.269 268 D C -0.062 176.055 176.300 -0.305 0.000 1.319 268 D CA -0.425 53.239 54.000 -0.561 0.000 0.826 268 D CB -0.061 40.486 40.800 -0.421 0.000 1.086 268 D HN 0.267 nan 8.370 nan 0.000 0.481 269 V N 1.134 120.882 119.914 -0.277 0.000 2.673 269 V HA -0.007 4.113 4.120 -0.001 0.000 0.303 269 V C 0.891 176.925 176.094 -0.100 0.000 1.046 269 V CA 0.419 62.633 62.300 -0.144 0.000 1.126 269 V CB 1.084 32.834 31.823 -0.121 0.000 0.934 269 V HN 0.063 nan 8.190 nan 0.000 0.487 270 K N 4.595 124.960 120.400 -0.059 0.000 2.348 270 K HA 0.387 4.707 4.320 -0.001 0.000 0.194 270 K C 0.459 177.019 176.600 -0.068 0.000 1.052 270 K CA 0.931 57.181 56.287 -0.062 0.000 1.004 270 K CB 0.908 33.381 32.500 -0.044 0.000 0.873 270 K HN 0.861 nan 8.250 nan 0.000 0.523 271 G N -0.213 108.574 108.800 -0.022 0.000 2.495 271 G HA2 0.457 4.416 3.960 -0.001 0.000 0.294 271 G HA3 0.457 4.416 3.960 -0.001 0.000 0.294 271 G C -1.741 173.210 174.900 0.085 0.000 1.397 271 G CA -0.535 44.555 45.100 -0.017 0.000 0.790 271 G HN -0.165 nan 8.290 nan 0.000 0.486 272 V N 0.351 120.313 119.914 0.079 0.000 2.789 272 V HA 0.741 4.860 4.120 -0.001 0.000 0.311 272 V C -0.819 175.379 176.094 0.172 0.000 1.073 272 V CA -0.712 61.663 62.300 0.125 0.000 0.921 272 V CB 1.475 33.387 31.823 0.148 0.000 1.009 272 V HN 0.949 nan 8.190 nan 0.000 0.426 273 F N 3.181 123.266 119.950 0.226 0.000 2.507 273 F HA 0.893 5.419 4.527 -0.001 0.000 0.327 273 F C -1.309 174.746 175.800 0.424 0.000 1.068 273 F CA -1.678 56.505 58.000 0.306 0.000 0.965 273 F CB 1.547 40.636 39.000 0.149 0.000 1.192 273 F HN 0.389 nan 8.300 nan 0.000 0.476 274 F N 2.656 122.929 119.950 0.539 0.000 2.507 274 F HA 0.820 5.347 4.527 -0.001 0.000 0.328 274 F C -1.341 174.648 175.800 0.315 0.000 1.136 274 F CA -1.149 57.008 58.000 0.262 0.000 0.930 274 F CB 1.372 40.388 39.000 0.027 0.000 1.166 274 F HN 0.944 nan 8.300 nan 0.000 0.436 275 A N 5.450 127.900 122.820 -0.618 0.000 2.343 275 A HA 0.613 4.932 4.320 -0.001 0.000 0.316 275 A C -2.359 174.828 177.584 -0.661 0.000 1.104 275 A CA -0.464 51.315 52.037 -0.431 0.000 0.768 275 A CB 0.665 19.608 19.000 -0.095 0.000 1.213 275 A HN 0.826 nan 8.150 nan 0.000 0.456 276 W N 3.321 124.287 121.300 -0.558 0.000 2.318 276 W HA 0.695 5.354 4.660 -0.001 0.000 0.315 276 W C -0.662 175.762 176.519 -0.157 0.000 1.033 276 W CA -1.285 55.861 57.345 -0.332 0.000 1.275 276 W CB 0.950 30.338 29.460 -0.120 0.000 1.250 276 W HN 0.962 nan 8.180 nan 0.000 0.421 277 A N 5.251 128.109 122.820 0.063 0.000 2.386 277 A HA 0.673 4.992 4.320 -0.001 0.000 0.311 277 A C -1.372 176.272 177.584 0.100 0.000 1.068 277 A CA -0.760 51.226 52.037 -0.085 0.000 0.743 277 A CB 1.892 20.726 19.000 -0.277 0.000 1.258 277 A HN 0.624 nan 8.150 nan 0.000 0.429 278 Q N 1.470 121.296 119.800 0.043 0.000 2.333 278 Q HA 0.424 4.764 4.340 -0.001 0.000 0.267 278 Q C -0.634 175.389 176.000 0.040 0.000 1.012 278 Q CA -0.629 55.148 55.803 -0.043 0.000 0.824 278 Q CB 1.267 29.846 28.738 -0.265 0.000 1.290 278 Q HN 0.686 nan 8.270 nan 0.000 0.449 279 K N 3.027 123.391 120.400 -0.061 0.000 2.379 279 K HA 0.155 4.474 4.320 -0.001 0.000 0.284 279 K C -0.905 175.570 176.600 -0.210 0.000 1.044 279 K CA -0.322 55.779 56.287 -0.310 0.000 0.974 279 K CB 0.728 33.009 32.500 -0.366 0.000 0.962 279 K HN 0.475 nan 8.250 nan 0.000 0.474 280 V N 4.792 124.586 119.914 -0.200 0.000 2.479 280 V HA 0.091 4.211 4.120 -0.001 0.000 0.281 280 V C 1.122 177.146 176.094 -0.117 0.000 1.031 280 V CA 0.163 62.385 62.300 -0.131 0.000 1.038 280 V CB 0.786 32.546 31.823 -0.105 0.000 0.981 280 V HN 0.991 nan 8.190 nan 0.000 0.478 281 G N 0.000 108.748 108.800 -0.087 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925