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 2an5_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 0.010 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 0.009 0.000 0.726 15 D N -0.940 119.464 120.400 0.007 0.000 2.248 15 D HA 0.513 5.153 4.640 -0.001 0.000 0.246 15 D C 0.540 176.840 176.300 -0.000 0.000 1.027 15 D CA -0.040 53.964 54.000 0.006 0.000 0.853 15 D CB 1.825 42.627 40.800 0.004 0.000 1.243 15 D HN 0.333 nan 8.370 nan 0.000 0.462 16 S N 2.155 117.853 115.700 -0.002 0.000 2.468 16 S HA 0.134 4.604 4.470 -0.001 0.000 0.226 16 S C 2.052 176.626 174.600 -0.043 0.000 1.051 16 S CA 0.557 58.744 58.200 -0.021 0.000 0.943 16 S CB -0.277 62.919 63.200 -0.006 0.000 0.810 16 S HN 0.455 nan 8.310 nan 0.000 0.509 17 A N 3.683 126.489 122.820 -0.023 0.000 1.896 17 A HA -0.060 4.260 4.320 -0.001 0.000 0.220 17 A C 0.158 177.727 177.584 -0.025 0.000 1.206 17 A CA 2.179 54.203 52.037 -0.021 0.000 0.647 17 A CB -2.156 16.844 19.000 -0.001 0.000 0.828 17 A HN 0.520 nan 8.150 nan 0.000 0.455 18 P HA -0.180 nan 4.420 nan 0.000 0.215 18 P C 1.760 179.049 177.300 -0.019 0.000 1.163 18 P CA 2.023 65.117 63.100 -0.010 0.000 0.894 18 P CB -0.447 31.250 31.700 -0.005 0.000 0.791 19 G N -0.531 108.248 108.800 -0.035 0.000 2.418 19 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.217 19 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.217 19 G C 1.492 176.348 174.900 -0.072 0.000 1.158 19 G CA 0.617 45.692 45.100 -0.041 0.000 0.771 19 G HN 0.327 nan 8.290 nan 0.000 0.545 20 Q N 0.335 120.049 119.800 -0.143 0.000 2.135 20 Q HA -0.063 4.276 4.340 -0.001 0.000 0.204 20 Q C 2.946 178.916 176.000 -0.051 0.000 0.981 20 Q CA 1.262 56.950 55.803 -0.192 0.000 0.856 20 Q CB -0.291 28.305 28.738 -0.237 0.000 0.902 20 Q HN 0.493 nan 8.270 nan 0.000 0.425 21 A N 1.224 124.035 122.820 -0.015 0.000 1.898 21 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 21 A C 2.338 179.944 177.584 0.037 0.000 1.181 21 A CA 1.421 53.474 52.037 0.027 0.000 0.620 21 A CB -0.712 18.302 19.000 0.024 0.000 0.819 21 A HN 0.388 nan 8.150 nan 0.000 0.442 22 A N -0.382 122.450 122.820 0.022 0.000 1.865 22 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 22 A C 2.248 179.861 177.584 0.048 0.000 1.191 22 A CA 1.907 53.962 52.037 0.029 0.000 0.623 22 A CB -1.100 17.912 19.000 0.020 0.000 0.826 22 A HN 0.382 nan 8.150 nan 0.000 0.444 23 V N -0.045 119.902 119.914 0.056 0.000 2.233 23 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 23 V C 3.103 179.286 176.094 0.147 0.000 1.050 23 V CA 2.218 64.587 62.300 0.115 0.000 1.010 23 V CB -1.437 30.460 31.823 0.122 0.000 0.637 23 V HN 0.651 nan 8.190 nan 0.000 0.444 24 A N -0.509 122.353 122.820 0.070 0.000 1.903 24 A HA -0.324 3.996 4.320 -0.001 0.000 0.219 24 A C 2.578 180.301 177.584 0.232 0.000 1.191 24 A CA 2.759 54.879 52.037 0.138 0.000 0.638 24 A CB -1.070 18.055 19.000 0.208 0.000 0.823 24 A HN 0.533 nan 8.150 nan 0.000 0.451 25 S N -0.499 115.291 115.700 0.150 0.000 2.359 25 S HA -0.105 4.364 4.470 -0.001 0.000 0.224 25 S C 2.197 176.859 174.600 0.104 0.000 1.035 25 S CA 1.898 60.169 58.200 0.119 0.000 1.018 25 S CB -0.590 62.654 63.200 0.073 0.000 0.876 25 S HN 0.967 nan 8.310 nan 0.000 0.448 26 A N -0.225 122.634 122.820 0.066 0.000 1.902 26 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 26 A C 1.903 179.467 177.584 -0.034 0.000 1.181 26 A CA 1.569 53.594 52.037 -0.020 0.000 0.623 26 A CB -1.131 17.808 19.000 -0.101 0.000 0.818 26 A HN 0.727 nan 8.150 nan 0.000 0.443 27 Y N -0.829 119.532 120.300 0.102 0.000 2.632 27 Y HA -0.069 4.480 4.550 -0.001 0.000 0.301 27 Y C 2.351 178.376 175.900 0.209 0.000 1.172 27 Y CA 1.126 59.318 58.100 0.153 0.000 1.328 27 Y CB 0.018 38.523 38.460 0.075 0.000 1.016 27 Y HN 0.326 nan 8.280 nan 0.000 0.529 28 Q N 0.151 120.111 119.800 0.266 0.000 2.488 28 Q HA 0.001 4.340 4.340 -0.001 0.000 0.211 28 Q C 1.055 177.155 176.000 0.167 0.000 0.967 28 Q CA 0.934 56.863 55.803 0.211 0.000 0.926 28 Q CB 0.141 28.973 28.738 0.157 0.000 0.992 28 Q HN 0.184 nan 8.270 nan 0.000 0.506 29 R N -1.057 119.533 120.500 0.151 0.000 2.577 29 R HA 0.157 4.496 4.340 -0.001 0.000 0.344 29 R C -0.716 175.657 176.300 0.123 0.000 1.037 29 R CA -0.311 55.850 56.100 0.102 0.000 1.102 29 R CB 0.190 30.513 30.300 0.039 0.000 1.313 29 R HN 0.119 nan 8.270 nan 0.000 0.561 30 F N 2.511 122.496 119.950 0.060 0.000 2.467 30 F HA 0.095 4.621 4.527 -0.001 0.000 0.362 30 F C 0.083 175.948 175.800 0.107 0.000 1.090 30 F CA 0.018 58.068 58.000 0.084 0.000 1.202 30 F CB 0.658 39.790 39.000 0.219 0.000 1.113 30 F HN -0.057 nan 8.300 nan 0.000 0.541 31 E N 8.267 128.269 120.200 -0.331 0.000 2.102 31 E HA 0.178 4.527 4.350 -0.001 0.000 0.263 31 E C -2.097 174.348 176.600 -0.258 0.000 0.894 31 E CA -1.799 54.505 56.400 -0.160 0.000 0.746 31 E CB 1.356 31.003 29.700 -0.089 0.000 1.129 31 E HN 0.459 nan 8.360 nan 0.000 0.416 32 P HA -0.254 nan 4.420 nan 0.000 0.217 32 P C 1.291 178.663 177.300 0.121 0.000 1.162 32 P CA 1.165 64.362 63.100 0.162 0.000 0.901 32 P CB 0.266 32.113 31.700 0.245 0.000 0.793 33 R N -0.613 119.937 120.500 0.084 0.000 2.096 33 R HA -0.100 4.239 4.340 -0.001 0.000 0.240 33 R C 2.269 178.590 176.300 0.035 0.000 1.139 33 R CA 1.985 58.130 56.100 0.075 0.000 0.952 33 R CB -1.805 28.541 30.300 0.076 0.000 0.854 33 R HN 0.187 nan 8.270 nan 0.000 0.436 34 A N 0.125 122.944 122.820 -0.001 0.000 1.933 34 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 34 A C 2.114 179.685 177.584 -0.023 0.000 1.175 34 A CA 1.352 53.376 52.037 -0.022 0.000 0.628 34 A CB -0.751 18.220 19.000 -0.048 0.000 0.814 34 A HN 0.427 nan 8.150 nan 0.000 0.444 35 Y N 0.554 120.759 120.300 -0.159 0.000 2.145 35 Y HA -0.170 4.379 4.550 -0.001 0.000 0.286 35 Y C 1.969 177.849 175.900 -0.032 0.000 1.145 35 Y CA 1.898 59.940 58.100 -0.096 0.000 1.148 35 Y CB -0.397 37.991 38.460 -0.119 0.000 0.981 35 Y HN 0.216 nan 8.280 nan 0.000 0.507 36 L N 0.003 121.181 121.223 -0.075 0.000 2.046 36 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 36 L C 2.755 179.504 176.870 -0.201 0.000 1.077 36 L CA 1.892 56.577 54.840 -0.258 0.000 0.747 36 L CB -0.610 41.163 42.059 -0.476 0.000 0.896 36 L HN 0.177 nan 8.230 nan 0.000 0.432 37 R N 0.353 120.806 120.500 -0.078 0.000 2.073 37 R HA -0.159 4.181 4.340 -0.001 0.000 0.234 37 R C 2.108 178.339 176.300 -0.116 0.000 1.134 37 R CA 1.785 57.866 56.100 -0.031 0.000 0.952 37 R CB -0.114 30.184 30.300 -0.003 0.000 0.850 37 R HN 0.365 nan 8.270 nan 0.000 0.433 38 N N 0.590 119.187 118.700 -0.171 0.000 2.142 38 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 38 N C 0.983 176.283 175.510 -0.350 0.000 1.023 38 N CA 1.349 54.275 53.050 -0.207 0.000 0.852 38 N CB -0.269 38.123 38.487 -0.157 0.000 0.998 38 N HN 0.388 nan 8.380 nan 0.000 0.424 39 N N -0.947 117.406 118.700 -0.578 0.000 2.368 39 N HA 0.057 4.796 4.740 -0.001 0.000 0.178 39 N C 0.315 175.113 175.510 -1.187 0.000 1.076 39 N CA 0.331 52.810 53.050 -0.951 0.000 0.889 39 N CB 0.355 38.018 38.487 -1.374 0.000 1.040 39 N HN 0.331 nan 8.380 nan 0.000 0.463 40 Y N 0.248 120.382 120.300 -0.276 0.000 2.527 40 Y HA 0.491 5.040 4.550 -0.001 0.000 0.247 40 Y C 0.664 176.603 175.900 0.066 0.000 1.138 40 Y CA -0.560 57.457 58.100 -0.138 0.000 1.228 40 Y CB 0.787 38.976 38.460 -0.453 0.000 1.252 40 Y HN -0.100 nan 8.280 nan 0.000 0.531 41 A N 0.539 123.398 122.820 0.066 0.000 2.299 41 A HA 0.701 5.020 4.320 -0.001 0.000 0.332 41 A C -2.695 174.889 177.584 0.000 0.000 1.131 41 A CA -1.998 50.087 52.037 0.080 0.000 0.844 41 A CB 0.544 19.579 19.000 0.059 0.000 1.251 41 A HN -0.122 nan 8.150 nan 0.000 0.486 42 P HA 0.120 nan 4.420 nan 0.000 0.270 42 P C -1.601 175.672 177.300 -0.046 0.000 1.223 42 P CA -0.706 62.378 63.100 -0.025 0.000 0.785 42 P CB 0.265 31.953 31.700 -0.019 0.000 0.923 43 P HA -0.035 nan 4.420 nan 0.000 0.221 43 P C 1.041 178.328 177.300 -0.022 0.000 1.150 43 P CA 1.335 64.421 63.100 -0.024 0.000 0.800 43 P CB 0.321 31.975 31.700 -0.076 0.000 0.787 44 R N -0.146 120.306 120.500 -0.079 0.000 2.115 44 R HA 0.024 4.363 4.340 -0.001 0.000 0.226 44 R C 2.451 178.706 176.300 -0.075 0.000 1.100 44 R CA 1.394 57.431 56.100 -0.105 0.000 0.980 44 R CB -0.913 29.259 30.300 -0.214 0.000 0.875 44 R HN 0.231 nan 8.270 nan 0.000 0.445 45 G N 0.798 109.578 108.800 -0.033 0.000 2.920 45 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.208 45 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.208 45 G C -0.277 174.595 174.900 -0.046 0.000 1.159 45 G CA -0.255 44.886 45.100 0.069 0.000 0.784 45 G HN 0.163 nan 8.290 nan 0.000 0.535 46 D N 0.469 120.830 120.400 -0.065 0.000 2.338 46 D HA 0.193 4.833 4.640 -0.001 0.000 0.255 46 D C 1.400 177.601 176.300 -0.166 0.000 1.237 46 D CA -0.217 53.729 54.000 -0.090 0.000 0.883 46 D CB 0.522 41.300 40.800 -0.037 0.000 1.087 46 D HN 0.035 nan 8.370 nan 0.000 0.485 47 L N 3.094 124.159 121.223 -0.263 0.000 2.592 47 L HA 0.088 4.427 4.340 -0.001 0.000 0.227 47 L C 1.762 178.446 176.870 -0.310 0.000 1.127 47 L CA -0.267 54.309 54.840 -0.440 0.000 0.884 47 L CB 0.024 41.657 42.059 -0.710 0.000 1.065 47 L HN 0.545 nan 8.230 nan 0.000 0.457 48 C N -0.106 119.109 119.300 -0.142 0.000 2.475 48 C HA -0.037 4.422 4.460 -0.001 0.000 0.279 48 C C 1.556 176.528 174.990 -0.031 0.000 1.322 48 C CA -0.007 58.981 59.018 -0.049 0.000 1.734 48 C CB -0.951 26.769 27.740 -0.033 0.000 2.005 48 C HN 0.537 nan 8.230 nan 0.000 0.495 49 N N 1.958 120.626 118.700 -0.053 0.000 2.399 49 N HA 0.082 4.821 4.740 -0.001 0.000 0.259 49 N C -1.044 174.458 175.510 -0.013 0.000 1.160 49 N CA -1.614 51.413 53.050 -0.037 0.000 0.946 49 N CB 0.691 39.144 38.487 -0.057 0.000 1.156 49 N HN 0.293 nan 8.380 nan 0.000 0.489 50 P HA -0.077 nan 4.420 nan 0.000 0.228 50 P C -0.148 177.210 177.300 0.096 0.000 1.151 50 P CA 0.885 64.026 63.100 0.068 0.000 0.770 50 P CB 0.405 32.150 31.700 0.075 0.000 0.786 51 N N -0.105 118.643 118.700 0.079 0.000 2.336 51 N HA 0.046 4.786 4.740 -0.001 0.000 0.189 51 N C 1.293 176.922 175.510 0.199 0.000 1.113 51 N CA 0.287 53.416 53.050 0.132 0.000 0.858 51 N CB -0.088 38.438 38.487 0.065 0.000 0.970 51 N HN 0.153 nan 8.380 nan 0.000 0.471 52 G N 0.249 109.115 108.800 0.111 0.000 2.569 52 G HA2 0.168 4.127 3.960 -0.001 0.000 0.249 52 G HA3 0.168 4.127 3.960 -0.001 0.000 0.249 52 G C 1.187 176.070 174.900 -0.027 0.000 1.216 52 G CA -0.479 44.673 45.100 0.087 0.000 0.845 52 G HN 0.042 nan 8.290 nan 0.000 0.568 53 V N 2.279 122.088 119.914 -0.176 0.000 2.427 53 V HA -0.044 4.076 4.120 -0.001 0.000 0.248 53 V C 2.622 178.606 176.094 -0.183 0.000 1.051 53 V CA 3.029 64.986 62.300 -0.572 0.000 1.048 53 V CB -0.923 30.667 31.823 -0.389 0.000 0.666 53 V HN 0.854 nan 8.190 nan 0.000 0.456 54 G N 0.074 108.814 108.800 -0.099 0.000 2.514 54 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 54 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 54 G C -0.124 174.757 174.900 -0.032 0.000 1.198 54 G CA 1.234 46.309 45.100 -0.042 0.000 0.780 54 G HN 0.535 nan 8.290 nan 0.000 0.565 55 P HA -0.149 nan 4.420 nan 0.000 0.215 55 P C 1.339 178.692 177.300 0.087 0.000 1.153 55 P CA 1.218 64.313 63.100 -0.008 0.000 0.853 55 P CB -0.133 31.568 31.700 0.001 0.000 0.788 56 W N 1.196 122.420 121.300 -0.127 0.000 2.338 56 W HA -0.178 4.482 4.660 -0.001 0.000 0.304 56 W C 2.056 178.495 176.519 -0.134 0.000 1.212 56 W CA 1.761 59.021 57.345 -0.140 0.000 1.264 56 W CB -0.437 28.839 29.460 -0.307 0.000 1.142 56 W HN -0.181 nan 8.180 nan 0.000 0.512 57 K N -0.144 120.342 120.400 0.142 0.000 2.002 57 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 57 K C 2.023 178.571 176.600 -0.087 0.000 1.048 57 K CA 2.012 58.325 56.287 0.043 0.000 0.930 57 K CB -0.830 31.848 32.500 0.295 0.000 0.714 57 K HN 0.248 nan 8.250 nan 0.000 0.438 58 L N 0.470 121.725 121.223 0.054 0.000 2.079 58 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 58 L C 2.703 179.525 176.870 -0.081 0.000 1.081 58 L CA 1.200 56.079 54.840 0.065 0.000 0.752 58 L CB -0.417 41.747 42.059 0.175 0.000 0.896 58 L HN 0.196 nan 8.230 nan 0.000 0.433 59 R N -0.519 119.896 120.500 -0.141 0.000 2.096 59 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 59 R C 2.438 178.488 176.300 -0.417 0.000 1.127 59 R CA 1.827 57.797 56.100 -0.216 0.000 0.968 59 R CB -0.399 29.793 30.300 -0.180 0.000 0.861 59 R HN 0.370 nan 8.270 nan 0.000 0.440 60 C N 0.313 119.190 119.300 -0.705 0.000 2.432 60 C HA -0.035 4.424 4.460 -0.001 0.000 0.277 60 C C 2.534 176.932 174.990 -0.986 0.000 1.249 60 C CA 0.562 58.915 59.018 -1.109 0.000 1.725 60 C CB -0.854 25.799 27.740 -1.812 0.000 2.028 60 C HN 0.504 nan 8.230 nan 0.000 0.477 61 L N 0.947 121.780 121.223 -0.650 0.000 2.005 61 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 61 L C 2.911 179.693 176.870 -0.148 0.000 1.072 61 L CA 1.673 56.317 54.840 -0.327 0.000 0.744 61 L CB -0.908 41.122 42.059 -0.048 0.000 0.895 61 L HN 0.315 nan 8.230 nan 0.000 0.433 62 A N -0.334 122.435 122.820 -0.085 0.000 1.873 62 A HA -0.299 4.020 4.320 -0.001 0.000 0.218 62 A C 2.228 179.762 177.584 -0.084 0.000 1.193 62 A CA 1.962 53.993 52.037 -0.010 0.000 0.629 62 A CB -0.685 18.300 19.000 -0.026 0.000 0.826 62 A HN 0.501 nan 8.150 nan 0.000 0.447 63 Q N -1.135 118.556 119.800 -0.181 0.000 2.135 63 Q HA -0.142 4.197 4.340 -0.001 0.000 0.204 63 Q C 2.205 178.057 176.000 -0.247 0.000 0.981 63 Q CA 1.931 57.626 55.803 -0.180 0.000 0.856 63 Q CB -0.402 28.218 28.738 -0.196 0.000 0.902 63 Q HN 0.712 nan 8.270 nan 0.000 0.425 64 T N 0.334 114.645 114.554 -0.405 0.000 2.737 64 T HA -0.101 4.248 4.350 -0.001 0.000 0.265 64 T C 1.334 175.594 174.700 -0.733 0.000 1.038 64 T CA 1.074 62.768 62.100 -0.677 0.000 1.144 64 T CB -0.297 68.067 68.868 -0.840 0.000 0.866 64 T HN 0.220 nan 8.240 nan 0.000 0.434 65 F N 1.330 121.019 119.950 -0.436 0.000 2.365 65 F HA 0.130 4.656 4.527 -0.001 0.000 0.300 65 F C 2.504 178.103 175.800 -0.334 0.000 1.090 65 F CA 0.364 58.062 58.000 -0.504 0.000 1.408 65 F CB -0.258 38.371 39.000 -0.619 0.000 1.060 65 F HN 0.120 nan 8.300 nan 0.000 0.534 66 A N -0.147 122.638 122.820 -0.058 0.000 2.168 66 A HA -0.127 4.192 4.320 -0.001 0.000 0.215 66 A C 2.138 179.715 177.584 -0.012 0.000 1.152 66 A CA 1.643 53.681 52.037 0.002 0.000 0.716 66 A CB -1.206 17.787 19.000 -0.011 0.000 0.794 66 A HN 0.391 nan 8.150 nan 0.000 0.465 67 T N -4.475 110.035 114.554 -0.073 0.000 3.085 67 T HA 0.324 4.673 4.350 -0.001 0.000 0.263 67 T C 1.631 176.342 174.700 0.017 0.000 1.127 67 T CA 1.166 63.257 62.100 -0.015 0.000 1.103 67 T CB -0.194 68.677 68.868 0.005 0.000 0.921 67 T HN 1.553 nan 8.240 nan 0.000 0.510 68 G N 1.563 110.369 108.800 0.009 0.000 2.212 68 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.266 68 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.266 68 G C 0.704 175.628 174.900 0.040 0.000 0.978 68 G CA 0.470 45.606 45.100 0.061 0.000 0.632 68 G HN 0.599 nan 8.290 nan 0.000 0.537 69 E N -0.464 119.742 120.200 0.011 0.000 2.482 69 E HA 0.192 4.541 4.350 -0.001 0.000 0.196 69 E C 0.394 176.921 176.600 -0.122 0.000 1.047 69 E CA 0.678 57.101 56.400 0.039 0.000 0.869 69 E CB 0.341 30.163 29.700 0.204 0.000 0.836 69 E HN 0.390 nan 8.360 nan 0.000 0.520 70 V N 1.860 121.663 119.914 -0.185 0.000 2.284 70 V HA 0.213 4.333 4.120 -0.001 0.000 0.274 70 V C -0.190 175.993 176.094 0.147 0.000 1.023 70 V CA -0.469 61.743 62.300 -0.146 0.000 0.808 70 V CB 0.831 32.464 31.823 -0.316 0.000 1.035 70 V HN 0.108 nan 8.190 nan 0.000 0.445 71 S N 2.528 118.309 115.700 0.136 0.000 2.752 71 S HA 1.043 5.513 4.470 -0.001 0.000 0.284 71 S C -0.157 174.389 174.600 -0.090 0.000 1.189 71 S CA -0.238 57.842 58.200 -0.199 0.000 0.835 71 S CB 2.244 65.378 63.200 -0.110 0.000 1.192 71 S HN 1.625 nan 8.310 nan 0.000 0.506 72 G N 0.148 108.767 108.800 -0.301 0.000 2.320 72 G HA2 0.246 4.205 3.960 -0.001 0.000 0.274 72 G HA3 0.246 4.205 3.960 -0.001 0.000 0.274 72 G C -0.286 174.608 174.900 -0.010 0.000 1.324 72 G CA -0.133 44.973 45.100 0.010 0.000 0.957 72 G HN 0.762 nan 8.290 nan 0.000 0.481 73 R N -0.704 119.893 120.500 0.161 0.000 2.103 73 R HA 0.281 4.620 4.340 -0.001 0.000 0.212 73 R C 1.317 177.790 176.300 0.289 0.000 1.107 73 R CA 1.703 57.896 56.100 0.154 0.000 1.025 73 R CB -0.075 30.282 30.300 0.095 0.000 0.929 73 R HN 0.824 nan 8.270 nan 0.000 0.456 74 T N -1.078 113.659 114.554 0.304 0.000 2.888 74 T HA 0.572 4.921 4.350 -0.001 0.000 0.284 74 T C -0.563 174.184 174.700 0.078 0.000 1.017 74 T CA -0.818 61.403 62.100 0.201 0.000 1.022 74 T CB 2.044 70.969 68.868 0.094 0.000 1.013 74 T HN 0.121 nan 8.240 nan 0.000 0.465 75 L N 2.274 123.434 121.223 -0.105 0.000 2.445 75 L HA 0.775 5.114 4.340 -0.001 0.000 0.262 75 L C -1.819 174.942 176.870 -0.182 0.000 0.974 75 L CA -1.108 53.528 54.840 -0.339 0.000 0.822 75 L CB 1.717 43.297 42.059 -0.799 0.000 1.339 75 L HN 0.806 nan 8.230 nan 0.000 0.409 76 I N 2.999 123.475 120.570 -0.157 0.000 2.465 76 I HA 0.333 4.503 4.170 -0.001 0.000 0.291 76 I C -1.252 174.794 176.117 -0.119 0.000 1.014 76 I CA -0.525 60.711 61.300 -0.108 0.000 1.093 76 I CB 1.961 39.919 38.000 -0.070 0.000 1.267 76 I HN 0.564 nan 8.210 nan 0.000 0.431 77 D N 7.285 127.616 120.400 -0.116 0.000 2.359 77 D HA 0.303 4.942 4.640 -0.001 0.000 0.230 77 D C -0.509 175.727 176.300 -0.107 0.000 1.118 77 D CA -0.354 53.570 54.000 -0.127 0.000 0.844 77 D CB 0.855 41.565 40.800 -0.151 0.000 1.059 77 D HN 0.115 nan 8.370 nan 0.000 0.493 78 I N 3.628 124.136 120.570 -0.103 0.000 2.379 78 I HA 0.291 4.461 4.170 -0.001 0.000 0.290 78 I C 1.469 177.526 176.117 -0.099 0.000 1.063 78 I CA -0.271 60.973 61.300 -0.094 0.000 1.351 78 I CB 0.139 38.083 38.000 -0.094 0.000 1.410 78 I HN 0.777 nan 8.210 nan 0.000 0.505 79 G N 4.714 113.456 108.800 -0.097 0.000 2.324 79 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.292 79 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.292 79 G C 0.925 175.770 174.900 -0.092 0.000 1.079 79 G CA 0.433 45.469 45.100 -0.106 0.000 1.026 79 G HN 0.626 nan 8.290 nan 0.000 0.506 80 S N -0.272 115.371 115.700 -0.095 0.000 2.400 80 S HA 0.215 4.684 4.470 -0.001 0.000 0.232 80 S C 2.480 177.041 174.600 -0.064 0.000 1.025 80 S CA 1.485 59.623 58.200 -0.104 0.000 0.993 80 S CB -0.431 62.699 63.200 -0.116 0.000 0.808 80 S HN 2.466 nan 8.310 nan 0.000 0.478 81 G N 2.045 110.804 108.800 -0.067 0.000 2.564 81 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.273 81 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.273 81 G C -2.535 172.391 174.900 0.043 0.000 1.242 81 G CA 0.081 45.154 45.100 -0.044 0.000 0.951 81 G HN 0.356 nan 8.290 nan 0.000 0.564 82 P HA 0.256 nan 4.420 nan 0.000 0.257 82 P C 0.174 177.559 177.300 0.142 0.000 1.737 82 P CA 0.937 64.141 63.100 0.173 0.000 1.130 82 P CB 0.059 31.917 31.700 0.264 0.000 1.572 83 T N -3.088 111.447 114.554 -0.033 0.000 2.932 83 T HA 0.486 4.836 4.350 -0.001 0.000 0.289 83 T C 0.810 175.053 174.700 -0.761 0.000 1.039 83 T CA -0.565 61.301 62.100 -0.391 0.000 1.024 83 T CB 2.017 70.713 68.868 -0.288 0.000 1.090 83 T HN -0.138 nan 8.240 nan 0.000 0.496 84 V N -0.770 118.297 119.914 -1.412 0.000 3.497 84 V HA 0.196 4.315 4.120 -0.001 0.000 0.272 84 V C 1.941 177.405 176.094 -1.050 0.000 1.474 84 V CA 0.492 62.096 62.300 -1.160 0.000 1.025 84 V CB -1.622 29.365 31.823 -1.392 0.000 0.820 84 V HN 0.943 nan 8.190 nan 0.000 0.437 85 Y N 3.447 123.008 120.300 -1.232 0.000 2.228 85 Y HA -0.257 4.292 4.550 -0.001 0.000 0.285 85 Y C 2.251 177.974 175.900 -0.295 0.000 1.178 85 Y CA 2.145 59.871 58.100 -0.623 0.000 1.202 85 Y CB -0.858 37.270 38.460 -0.554 0.000 0.974 85 Y HN 0.476 nan 8.280 nan 0.000 0.527 86 Q N 1.034 119.913 119.800 -1.536 0.000 2.515 86 Q HA -0.003 4.337 4.340 -0.001 0.000 0.212 86 Q C 0.954 176.701 176.000 -0.422 0.000 0.970 86 Q CA 1.148 56.393 55.803 -0.930 0.000 0.941 86 Q CB -0.321 27.895 28.738 -0.870 0.000 0.998 86 Q HN 0.760 nan 8.270 nan 0.000 0.518 87 L N -0.462 120.527 121.223 -0.391 0.000 3.039 87 L HA 0.193 4.532 4.340 -0.001 0.000 0.269 87 L C 1.803 178.566 176.870 -0.178 0.000 1.169 87 L CA -0.140 54.550 54.840 -0.250 0.000 0.986 87 L CB 0.147 42.051 42.059 -0.259 0.000 1.377 87 L HN 0.025 nan 8.230 nan 0.000 0.575 88 L N -0.344 120.794 121.223 -0.142 0.000 2.043 88 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 88 L C 2.419 179.266 176.870 -0.040 0.000 1.075 88 L CA 1.484 56.299 54.840 -0.041 0.000 0.752 88 L CB -0.450 41.636 42.059 0.046 0.000 0.891 88 L HN 0.208 nan 8.230 nan 0.000 0.432 89 S N -0.782 114.881 115.700 -0.062 0.000 2.446 89 S HA 0.064 4.534 4.470 -0.001 0.000 0.225 89 S C 2.077 176.406 174.600 -0.452 0.000 1.016 89 S CA 0.761 58.900 58.200 -0.102 0.000 0.943 89 S CB 0.088 63.318 63.200 0.050 0.000 0.786 89 S HN 0.453 nan 8.310 nan 0.000 0.508 90 A N 1.113 123.538 122.820 -0.659 0.000 1.930 90 A HA -0.095 4.224 4.320 -0.001 0.000 0.215 90 A C 2.438 179.840 177.584 -0.303 0.000 1.176 90 A CA 1.294 52.683 52.037 -1.080 0.000 0.632 90 A CB -1.332 17.289 19.000 -0.632 0.000 0.819 90 A HN 0.781 nan 8.150 nan 0.000 0.445 91 C N 0.216 119.429 119.300 -0.146 0.000 2.403 91 C HA -0.082 4.378 4.460 -0.001 0.000 0.282 91 C C 2.588 177.577 174.990 -0.003 0.000 1.297 91 C CA 1.042 60.049 59.018 -0.019 0.000 1.785 91 C CB -1.896 25.838 27.740 -0.010 0.000 1.963 91 C HN 0.692 nan 8.230 nan 0.000 0.507 92 S N -0.937 114.745 115.700 -0.030 0.000 2.701 92 S HA 0.062 4.532 4.470 -0.001 0.000 0.220 92 S C 0.706 175.118 174.600 -0.312 0.000 0.954 92 S CA 0.703 58.830 58.200 -0.120 0.000 0.936 92 S CB -0.912 62.208 63.200 -0.133 0.000 0.777 92 S HN 0.865 nan 8.310 nan 0.000 0.518 93 H N -0.794 118.144 119.070 -0.219 0.000 3.233 93 H HA 0.470 5.026 4.556 -0.001 0.000 0.263 93 H C -1.055 173.796 175.328 -0.794 0.000 1.168 93 H CA -0.393 55.397 56.048 -0.429 0.000 1.159 93 H CB 0.509 30.000 29.762 -0.453 0.000 1.593 93 H HN 0.387 nan 8.280 nan 0.000 0.580 94 F N 0.006 119.955 119.950 -0.001 0.000 2.573 94 F HA 0.269 4.796 4.527 -0.000 0.000 0.316 94 F C 0.709 176.499 175.800 -0.016 0.000 1.148 94 F CA -0.860 57.142 58.000 0.003 0.000 0.940 94 F CB 2.122 41.127 39.000 0.008 0.000 1.214 94 F HN -0.048 nan 8.300 nan 0.000 0.448 95 E N -0.029 120.235 120.200 0.107 0.000 2.208 95 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 95 E C -0.030 176.617 176.600 0.077 0.000 0.988 95 E CA 0.791 57.227 56.400 0.060 0.000 0.828 95 E CB 0.337 30.053 29.700 0.028 0.000 0.763 95 E HN 0.315 nan 8.360 nan 0.000 0.478 96 D N 0.455 120.923 120.400 0.114 0.000 2.425 96 D HA 0.294 4.933 4.640 -0.001 0.000 0.240 96 D C -1.099 175.244 176.300 0.072 0.000 1.080 96 D CA -0.396 53.652 54.000 0.079 0.000 0.836 96 D CB 0.890 41.730 40.800 0.068 0.000 1.125 96 D HN -0.058 nan 8.370 nan 0.000 0.525 97 I N 2.347 122.939 120.570 0.037 0.000 2.436 97 I HA 0.202 4.372 4.170 -0.001 0.000 0.289 97 I C -0.049 176.058 176.117 -0.016 0.000 1.010 97 I CA -0.545 60.752 61.300 -0.004 0.000 1.098 97 I CB 2.342 40.336 38.000 -0.010 0.000 1.266 97 I HN 0.120 nan 8.210 nan 0.000 0.434 98 T N 7.189 121.720 114.554 -0.038 0.000 2.770 98 T HA 0.537 4.887 4.350 -0.001 0.000 0.283 98 T C -0.132 174.536 174.700 -0.053 0.000 0.988 98 T CA -0.471 61.608 62.100 -0.034 0.000 0.957 98 T CB 0.928 69.777 68.868 -0.032 0.000 0.930 98 T HN 0.367 nan 8.240 nan 0.000 0.443 99 M N 3.078 122.652 119.600 -0.044 0.000 2.423 99 M HA 0.546 5.026 4.480 -0.001 0.000 0.335 99 M C 0.391 176.662 176.300 -0.049 0.000 1.177 99 M CA -0.651 54.613 55.300 -0.060 0.000 1.038 99 M CB 1.845 34.412 32.600 -0.054 0.000 1.641 99 M HN 0.748 nan 8.290 nan 0.000 0.455 100 T N -1.350 113.168 114.554 -0.060 0.000 2.864 100 T HA 0.795 5.144 4.350 -0.001 0.000 0.299 100 T C -1.561 173.106 174.700 -0.055 0.000 1.166 100 T CA -0.807 61.263 62.100 -0.050 0.000 1.007 100 T CB 2.602 71.440 68.868 -0.050 0.000 1.219 100 T HN 0.697 nan 8.240 nan 0.000 0.506 101 D N -1.185 119.189 120.400 -0.044 0.000 2.766 101 D HA 0.319 4.959 4.640 -0.001 0.000 0.244 101 D C -0.340 175.952 176.300 -0.013 0.000 1.198 101 D CA -0.627 53.347 54.000 -0.043 0.000 0.739 101 D CB 1.249 42.015 40.800 -0.058 0.000 1.379 101 D HN 0.420 nan 8.370 nan 0.000 0.437 102 F N 1.757 121.605 119.950 -0.170 0.000 2.163 102 F HA 0.323 4.849 4.527 -0.001 0.000 0.297 102 F C 0.227 175.965 175.800 -0.103 0.000 1.094 102 F CA 0.928 58.839 58.000 -0.148 0.000 1.290 102 F CB 0.209 39.075 39.000 -0.222 0.000 1.017 102 F HN 0.287 nan 8.300 nan 0.000 0.483 103 L N 1.171 122.362 121.223 -0.052 0.000 2.276 103 L HA 0.149 4.489 4.340 -0.001 0.000 0.286 103 L C 1.445 178.288 176.870 -0.045 0.000 1.061 103 L CA -0.153 54.650 54.840 -0.061 0.000 0.807 103 L CB 1.328 43.413 42.059 0.044 0.000 1.177 103 L HN 0.125 nan 8.230 nan 0.000 0.429 104 E N 2.459 122.626 120.200 -0.056 0.000 2.058 104 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 104 E C 1.803 178.424 176.600 0.034 0.000 0.997 104 E CA 1.925 58.313 56.400 -0.020 0.000 0.801 104 E CB 0.181 29.867 29.700 -0.024 0.000 0.746 104 E HN 0.642 nan 8.360 nan 0.000 0.450 105 V N 0.308 120.263 119.914 0.069 0.000 2.324 105 V HA -0.311 3.809 4.120 -0.001 0.000 0.250 105 V C 1.956 178.130 176.094 0.133 0.000 1.060 105 V CA 2.183 64.550 62.300 0.113 0.000 1.042 105 V CB -0.915 31.003 31.823 0.158 0.000 0.650 105 V HN 0.228 nan 8.190 nan 0.000 0.450 106 N N 0.710 119.487 118.700 0.129 0.000 2.106 106 N HA -0.085 4.655 4.740 -0.001 0.000 0.188 106 N C 2.039 177.604 175.510 0.090 0.000 1.029 106 N CA 1.878 55.004 53.050 0.127 0.000 0.848 106 N CB -0.431 38.094 38.487 0.064 0.000 1.007 106 N HN 0.556 nan 8.380 nan 0.000 0.423 107 R N 1.031 121.563 120.500 0.053 0.000 2.091 107 R HA -0.106 4.234 4.340 -0.001 0.000 0.238 107 R C 2.087 178.431 176.300 0.073 0.000 1.136 107 R CA 1.225 57.352 56.100 0.044 0.000 0.959 107 R CB -0.307 30.002 30.300 0.015 0.000 0.856 107 R HN 0.471 nan 8.270 nan 0.000 0.437 108 Q N 0.024 119.871 119.800 0.079 0.000 2.167 108 Q HA -0.183 4.157 4.340 -0.001 0.000 0.202 108 Q C 1.868 177.944 176.000 0.127 0.000 0.970 108 Q CA 1.119 56.977 55.803 0.092 0.000 0.855 108 Q CB 0.006 28.793 28.738 0.083 0.000 0.911 108 Q HN 0.208 nan 8.270 nan 0.000 0.438 109 E N 1.070 121.358 120.200 0.147 0.000 2.107 109 E HA -0.105 4.245 4.350 -0.001 0.000 0.191 109 E C 1.717 178.456 176.600 0.232 0.000 0.982 109 E CA 0.867 57.382 56.400 0.192 0.000 0.809 109 E CB -0.098 29.723 29.700 0.201 0.000 0.756 109 E HN 0.290 nan 8.360 nan 0.000 0.459 110 L N -0.664 120.672 121.223 0.189 0.000 2.056 110 L HA -0.025 4.314 4.340 -0.001 0.000 0.207 110 L C 2.445 179.468 176.870 0.255 0.000 1.078 110 L CA 1.152 56.118 54.840 0.211 0.000 0.749 110 L CB -0.744 41.383 42.059 0.114 0.000 0.901 110 L HN 0.294 nan 8.230 nan 0.000 0.433 111 G N -0.223 108.683 108.800 0.176 0.000 2.442 111 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.219 111 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.219 111 G C 1.755 176.753 174.900 0.163 0.000 1.141 111 G CA 0.415 45.602 45.100 0.146 0.000 0.763 111 G HN 0.263 nan 8.290 nan 0.000 0.554 112 R N -1.286 119.331 120.500 0.195 0.000 2.092 112 R HA -0.090 4.249 4.340 -0.001 0.000 0.231 112 R C 2.255 178.702 176.300 0.245 0.000 1.119 112 R CA 1.250 57.465 56.100 0.193 0.000 0.970 112 R CB -0.328 30.094 30.300 0.204 0.000 0.864 112 R HN 0.570 nan 8.270 nan 0.000 0.440 113 W N 1.206 122.595 121.300 0.147 0.000 2.453 113 W HA -0.004 4.655 4.660 -0.001 0.000 0.289 113 W C 1.623 178.216 176.519 0.123 0.000 1.215 113 W CA 0.768 58.217 57.345 0.174 0.000 1.297 113 W CB -0.185 29.420 29.460 0.242 0.000 1.113 113 W HN -0.082 nan 8.180 nan 0.000 0.551 114 L N 0.341 121.705 121.223 0.235 0.000 2.127 114 L HA -0.245 4.095 4.340 -0.001 0.000 0.211 114 L C 2.162 178.981 176.870 -0.085 0.000 1.089 114 L CA 1.422 56.287 54.840 0.041 0.000 0.757 114 L CB -0.774 41.362 42.059 0.129 0.000 0.899 114 L HN 0.058 nan 8.230 nan 0.000 0.434 115 Q N -0.281 119.501 119.800 -0.029 0.000 2.444 115 Q HA -0.095 4.244 4.340 -0.001 0.000 0.206 115 Q C 0.144 176.094 176.000 -0.084 0.000 0.948 115 Q CA 0.024 55.803 55.803 -0.041 0.000 0.946 115 Q CB 0.230 28.972 28.738 0.007 0.000 1.027 115 Q HN 0.279 nan 8.270 nan 0.000 0.513 116 E N 1.206 121.305 120.200 -0.169 0.000 2.476 116 E HA -0.219 4.130 4.350 -0.001 0.000 0.251 116 E C -1.172 175.391 176.600 -0.062 0.000 1.130 116 E CA 0.036 56.323 56.400 -0.189 0.000 0.736 116 E CB -0.625 28.964 29.700 -0.184 0.000 1.298 116 E HN 0.427 nan 8.360 nan 0.000 0.400 117 E N -0.583 119.613 120.200 -0.005 0.000 2.366 117 E HA 0.082 4.432 4.350 -0.001 0.000 0.266 117 E C -1.640 174.993 176.600 0.054 0.000 1.051 117 E CA -1.472 54.947 56.400 0.032 0.000 0.884 117 E CB 0.662 30.396 29.700 0.057 0.000 1.006 117 E HN 0.092 nan 8.360 nan 0.000 0.417 118 P HA -0.081 nan 4.420 nan 0.000 0.219 118 P C 1.143 178.478 177.300 0.058 0.000 1.150 118 P CA 0.825 63.954 63.100 0.048 0.000 0.814 118 P CB 0.213 31.933 31.700 0.033 0.000 0.787 119 G N -0.385 108.455 108.800 0.068 0.000 2.598 119 G HA2 0.070 4.030 3.960 -0.001 0.000 0.215 119 G HA3 0.070 4.030 3.960 -0.001 0.000 0.215 119 G C 0.720 175.691 174.900 0.118 0.000 1.131 119 G CA 0.369 45.516 45.100 0.078 0.000 0.785 119 G HN 0.432 nan 8.290 nan 0.000 0.539 120 A N -0.179 122.735 122.820 0.156 0.000 2.386 120 A HA 0.494 4.813 4.320 -0.001 0.000 0.246 120 A C -0.290 177.448 177.584 0.256 0.000 1.089 120 A CA -0.568 51.625 52.037 0.261 0.000 0.790 120 A CB 0.182 19.387 19.000 0.343 0.000 1.042 120 A HN 0.269 nan 8.150 nan 0.000 0.497 121 F N 1.586 121.637 119.950 0.169 0.000 2.443 121 F HA 0.200 4.726 4.527 -0.001 0.000 0.353 121 F C 0.757 176.541 175.800 -0.027 0.000 1.101 121 F CA -0.240 57.736 58.000 -0.040 0.000 1.226 121 F CB 0.511 39.380 39.000 -0.217 0.000 1.140 121 F HN 0.619 nan 8.300 nan 0.000 0.557 122 N N 5.695 123.962 118.700 -0.721 0.000 2.414 122 N HA 0.007 4.746 4.740 -0.001 0.000 0.256 122 N C -0.567 174.693 175.510 -0.418 0.000 1.029 122 N CA -0.219 52.628 53.050 -0.338 0.000 0.948 122 N CB 0.426 38.736 38.487 -0.294 0.000 1.102 122 N HN 0.800 nan 8.380 nan 0.000 0.496 123 W N 1.842 123.234 121.300 0.154 0.000 3.239 123 W HA 0.108 4.768 4.660 -0.001 0.000 0.368 123 W C 2.127 178.743 176.519 0.162 0.000 1.154 123 W CA -0.391 57.065 57.345 0.185 0.000 1.860 123 W CB 0.193 29.684 29.460 0.052 0.000 1.094 123 W HN 0.622 nan 8.180 nan 0.000 0.643 124 S N -0.015 115.758 115.700 0.123 0.000 2.419 124 S HA -0.237 4.232 4.470 -0.001 0.000 0.235 124 S C 1.818 176.240 174.600 -0.297 0.000 1.019 124 S CA 1.007 59.006 58.200 -0.335 0.000 0.982 124 S CB -0.219 62.335 63.200 -1.078 0.000 0.789 124 S HN 0.106 nan 8.310 nan 0.000 0.490 125 M N 0.168 119.720 119.600 -0.080 0.000 2.132 125 M HA 0.054 4.533 4.480 -0.001 0.000 0.263 125 M C 1.949 178.261 176.300 0.021 0.000 1.065 125 M CA 1.319 56.574 55.300 -0.074 0.000 1.122 125 M CB -1.458 31.099 32.600 -0.070 0.000 1.365 125 M HN 0.352 nan 8.290 nan 0.000 0.411 126 Y N 0.697 121.086 120.300 0.148 0.000 2.163 126 Y HA -0.126 4.424 4.550 -0.001 0.000 0.288 126 Y C 2.828 178.858 175.900 0.216 0.000 1.136 126 Y CA 1.628 59.871 58.100 0.238 0.000 1.147 126 Y CB -0.953 37.752 38.460 0.408 0.000 0.987 126 Y HN 0.237 nan 8.280 nan 0.000 0.509 127 S N -0.268 115.652 115.700 0.366 0.000 2.359 127 S HA -0.302 4.168 4.470 -0.001 0.000 0.224 127 S C 2.001 176.764 174.600 0.272 0.000 1.035 127 S CA 1.627 60.025 58.200 0.329 0.000 1.018 127 S CB -0.474 62.994 63.200 0.447 0.000 0.876 127 S HN 0.432 nan 8.310 nan 0.000 0.448 128 Q N 1.201 121.095 119.800 0.157 0.000 2.084 128 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 128 Q C 1.799 177.877 176.000 0.131 0.000 0.978 128 Q CA 1.974 57.857 55.803 0.134 0.000 0.844 128 Q CB -0.646 28.069 28.738 -0.039 0.000 0.898 128 Q HN 0.704 nan 8.270 nan 0.000 0.426 129 H N -0.638 118.448 119.070 0.026 0.000 2.389 129 H HA 0.112 4.668 4.556 -0.001 0.000 0.299 129 H C 1.665 177.018 175.328 0.041 0.000 1.081 129 H CA 1.675 57.726 56.048 0.005 0.000 1.345 129 H CB -0.192 29.533 29.762 -0.062 0.000 1.393 129 H HN 0.392 nan 8.280 nan 0.000 0.520 130 A N -0.373 122.541 122.820 0.157 0.000 1.877 130 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 130 A C 2.677 180.294 177.584 0.055 0.000 1.186 130 A CA 1.558 53.661 52.037 0.110 0.000 0.620 130 A CB -1.212 17.876 19.000 0.147 0.000 0.822 130 A HN 0.619 nan 8.150 nan 0.000 0.443 131 C N -1.279 118.071 119.300 0.084 0.000 2.413 131 C HA -0.085 4.375 4.460 -0.001 0.000 0.276 131 C C 2.521 177.519 174.990 0.014 0.000 1.248 131 C CA 1.097 60.156 59.018 0.068 0.000 1.742 131 C CB -1.514 26.297 27.740 0.119 0.000 2.017 131 C HN 0.668 nan 8.230 nan 0.000 0.481 132 L N 2.187 123.393 121.223 -0.028 0.000 1.989 132 L HA -0.121 4.218 4.340 -0.001 0.000 0.211 132 L C 2.260 179.058 176.870 -0.119 0.000 1.071 132 L CA 2.196 56.977 54.840 -0.098 0.000 0.749 132 L CB -0.750 41.178 42.059 -0.219 0.000 0.890 132 L HN 0.536 nan 8.230 nan 0.000 0.431 133 I N -4.316 116.161 120.570 -0.155 0.000 3.059 133 I HA -0.057 4.112 4.170 -0.001 0.000 0.270 133 I C 1.831 177.918 176.117 -0.049 0.000 1.238 133 I CA 0.822 62.056 61.300 -0.111 0.000 1.478 133 I CB -0.622 37.308 38.000 -0.117 0.000 1.097 133 I HN 0.293 nan 8.210 nan 0.000 0.455 134 E N 1.906 122.092 120.200 -0.024 0.000 2.285 134 E HA 0.037 4.387 4.350 -0.001 0.000 0.194 134 E C 1.433 178.032 176.600 -0.000 0.000 0.997 134 E CA 0.569 56.970 56.400 0.002 0.000 0.845 134 E CB -0.077 29.637 29.700 0.024 0.000 0.782 134 E HN 0.733 nan 8.360 nan 0.000 0.491 135 G N 1.973 110.767 108.800 -0.010 0.000 2.305 135 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.287 135 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.287 135 G C 0.349 175.248 174.900 -0.001 0.000 1.036 135 G CA 0.881 45.976 45.100 -0.008 0.000 0.887 135 G HN 0.266 nan 8.290 nan 0.000 0.505 136 K N -0.512 119.890 120.400 0.004 0.000 2.506 136 K HA 0.447 4.767 4.320 -0.001 0.000 0.204 136 K C 1.626 178.228 176.600 0.003 0.000 1.045 136 K CA -0.044 56.245 56.287 0.002 0.000 1.074 136 K CB 0.828 33.328 32.500 0.000 0.000 0.842 136 K HN 1.176 nan 8.250 nan 0.000 0.514 137 G N 2.519 111.324 108.800 0.008 0.000 2.258 137 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.274 137 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.274 137 G C -0.162 174.747 174.900 0.016 0.000 1.021 137 G CA 0.618 45.725 45.100 0.012 0.000 0.798 137 G HN 0.513 nan 8.290 nan 0.000 0.507 138 E N -0.261 119.952 120.200 0.023 0.000 2.366 138 E HA 0.438 4.788 4.350 -0.001 0.000 0.266 138 E C 1.250 177.879 176.600 0.049 0.000 1.051 138 E CA -0.360 56.056 56.400 0.025 0.000 0.884 138 E CB 0.473 30.190 29.700 0.028 0.000 1.006 138 E HN 0.675 nan 8.360 nan 0.000 0.417 139 C N 5.092 124.405 119.300 0.020 0.000 2.405 139 C HA 0.381 4.841 4.460 -0.001 0.000 0.365 139 C C 1.758 176.772 174.990 0.040 0.000 1.233 139 C CA -0.797 58.229 59.018 0.013 0.000 2.230 139 C CB -0.246 27.438 27.740 -0.093 0.000 2.443 139 C HN 1.076 nan 8.230 nan 0.000 0.556 140 W N 1.798 123.135 121.300 0.061 0.000 2.392 140 W HA -0.083 4.577 4.660 -0.001 0.000 0.279 140 W C 1.333 177.910 176.519 0.097 0.000 1.225 140 W CA 1.330 58.731 57.345 0.092 0.000 1.233 140 W CB -1.108 28.424 29.460 0.120 0.000 1.122 140 W HN 0.790 nan 8.180 nan 0.000 0.561 141 Q N 1.215 120.618 119.800 -0.661 0.000 2.119 141 Q HA -0.154 4.185 4.340 -0.001 0.000 0.201 141 Q C 1.768 177.648 176.000 -0.200 0.000 0.972 141 Q CA 2.291 57.739 55.803 -0.592 0.000 0.847 141 Q CB -0.532 27.737 28.738 -0.781 0.000 0.903 141 Q HN 0.135 nan 8.270 nan 0.000 0.433 142 D N 0.099 120.411 120.400 -0.146 0.000 2.117 142 D HA -0.146 4.493 4.640 -0.001 0.000 0.198 142 D C 1.690 177.993 176.300 0.004 0.000 0.982 142 D CA 1.126 55.086 54.000 -0.066 0.000 0.828 142 D CB -0.123 40.643 40.800 -0.056 0.000 0.967 142 D HN 0.069 nan 8.370 nan 0.000 0.464 143 K N 1.397 121.833 120.400 0.059 0.000 2.032 143 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 143 K C 1.752 178.450 176.600 0.163 0.000 1.048 143 K CA 1.422 57.778 56.287 0.114 0.000 0.927 143 K CB -0.146 32.458 32.500 0.173 0.000 0.712 143 K HN 0.107 nan 8.250 nan 0.000 0.441 144 E N -0.222 120.120 120.200 0.237 0.000 2.150 144 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 144 E C 2.230 178.920 176.600 0.151 0.000 0.985 144 E CA 0.761 57.358 56.400 0.328 0.000 0.814 144 E CB -0.097 29.870 29.700 0.445 0.000 0.752 144 E HN 0.297 nan 8.360 nan 0.000 0.466 145 R N 1.161 121.690 120.500 0.048 0.000 2.092 145 R HA -0.168 4.171 4.340 -0.001 0.000 0.231 145 R C 2.399 178.705 176.300 0.010 0.000 1.119 145 R CA 1.453 57.544 56.100 -0.016 0.000 0.970 145 R CB 0.008 30.279 30.300 -0.048 0.000 0.864 145 R HN 0.144 nan 8.270 nan 0.000 0.440 146 Q N 0.236 120.055 119.800 0.032 0.000 2.046 146 Q HA -0.179 4.160 4.340 -0.001 0.000 0.200 146 Q C 2.057 178.090 176.000 0.055 0.000 0.975 146 Q CA 1.410 57.230 55.803 0.027 0.000 0.836 146 Q CB -0.091 28.657 28.738 0.018 0.000 0.896 146 Q HN 0.301 nan 8.270 nan 0.000 0.428 147 L N 1.100 122.387 121.223 0.107 0.000 2.017 147 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 147 L C 2.189 179.159 176.870 0.166 0.000 1.073 147 L CA 1.832 56.760 54.840 0.145 0.000 0.745 147 L CB -0.456 41.742 42.059 0.233 0.000 0.894 147 L HN 0.138 nan 8.230 nan 0.000 0.432 148 R N -0.640 119.956 120.500 0.159 0.000 2.200 148 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 148 R C 2.042 178.366 176.300 0.040 0.000 1.127 148 R CA 1.060 57.206 56.100 0.076 0.000 0.989 148 R CB -0.476 29.758 30.300 -0.110 0.000 0.869 148 R HN 0.553 nan 8.270 nan 0.000 0.459 149 A N 0.686 123.524 122.820 0.030 0.000 2.030 149 A HA -0.010 4.309 4.320 -0.001 0.000 0.215 149 A C 1.852 179.451 177.584 0.025 0.000 1.164 149 A CA 0.450 52.496 52.037 0.015 0.000 0.697 149 A CB 0.058 19.060 19.000 0.002 0.000 0.827 149 A HN 0.152 nan 8.150 nan 0.000 0.457 150 R N -0.599 119.924 120.500 0.038 0.000 2.246 150 R HA 0.131 4.471 4.340 -0.001 0.000 0.199 150 R C -0.250 176.075 176.300 0.041 0.000 0.984 150 R CA 0.102 56.225 56.100 0.039 0.000 1.015 150 R CB 0.010 30.336 30.300 0.043 0.000 0.930 150 R HN 0.252 nan 8.270 nan 0.000 0.475 151 V N 3.418 123.361 119.914 0.050 0.000 2.403 151 V HA -0.010 4.109 4.120 -0.001 0.000 0.265 151 V C 0.927 177.043 176.094 0.036 0.000 1.034 151 V CA 0.606 62.933 62.300 0.044 0.000 1.036 151 V CB 0.864 32.733 31.823 0.076 0.000 1.032 151 V HN 0.134 nan 8.190 nan 0.000 0.478 152 K N 5.156 125.571 120.400 0.024 0.000 2.379 152 K HA 0.185 4.505 4.320 -0.001 0.000 0.194 152 K C 0.623 177.232 176.600 0.016 0.000 1.031 152 K CA 0.306 56.605 56.287 0.020 0.000 1.037 152 K CB 0.241 32.752 32.500 0.018 0.000 0.824 152 K HN 0.833 nan 8.250 nan 0.000 0.516 153 R N -1.938 118.570 120.500 0.014 0.000 2.739 153 R HA 0.336 4.675 4.340 -0.001 0.000 0.266 153 R C -1.579 174.724 176.300 0.005 0.000 1.044 153 R CA -0.722 55.384 56.100 0.010 0.000 0.885 153 R CB 0.772 31.074 30.300 0.003 0.000 1.260 153 R HN -0.226 nan 8.270 nan 0.000 0.477 154 V N 3.324 123.241 119.914 0.006 0.000 2.357 154 V HA 0.410 4.530 4.120 -0.001 0.000 0.281 154 V C -0.284 175.806 176.094 -0.008 0.000 1.015 154 V CA -0.591 61.709 62.300 0.000 0.000 0.827 154 V CB 1.176 33.008 31.823 0.016 0.000 1.018 154 V HN 0.521 nan 8.190 nan 0.000 0.432 155 L N 5.936 127.148 121.223 -0.018 0.000 2.334 155 L HA 0.645 4.985 4.340 -0.001 0.000 0.272 155 L C -2.518 174.333 176.870 -0.032 0.000 1.020 155 L CA -2.130 52.697 54.840 -0.023 0.000 0.812 155 L CB 2.176 44.222 42.059 -0.022 0.000 1.264 155 L HN 0.336 nan 8.230 nan 0.000 0.439 156 P HA 0.353 nan 4.420 nan 0.000 0.275 156 P C -1.051 176.232 177.300 -0.029 0.000 1.228 156 P CA -0.079 62.989 63.100 -0.054 0.000 0.786 156 P CB 1.067 32.721 31.700 -0.076 0.000 0.927 157 I N 1.352 121.921 120.570 -0.002 0.000 2.775 157 I HA 0.383 4.553 4.170 -0.001 0.000 0.295 157 I C -1.849 174.337 176.117 0.116 0.000 1.287 157 I CA -0.619 60.696 61.300 0.025 0.000 1.029 157 I CB 2.427 40.420 38.000 -0.011 0.000 1.282 157 I HN 0.181 nan 8.210 nan 0.000 0.426 158 D N 5.971 126.423 120.400 0.088 0.000 2.421 158 D HA 0.207 4.847 4.640 -0.001 0.000 0.254 158 D C 0.760 177.045 176.300 -0.025 0.000 1.238 158 D CA -0.372 53.692 54.000 0.107 0.000 0.919 158 D CB 1.908 42.830 40.800 0.204 0.000 1.152 158 D HN 0.372 nan 8.370 nan 0.000 0.552 159 V N 2.289 122.110 119.914 -0.155 0.000 3.026 159 V HA -0.128 3.991 4.120 -0.001 0.000 0.265 159 V C 1.472 177.534 176.094 -0.053 0.000 1.121 159 V CA 1.163 63.367 62.300 -0.159 0.000 1.142 159 V CB -0.785 30.878 31.823 -0.266 0.000 0.730 159 V HN 0.515 nan 8.190 nan 0.000 0.503 160 H N -0.333 118.792 119.070 0.091 0.000 2.512 160 H HA 0.231 4.787 4.556 -0.001 0.000 0.279 160 H C 0.938 176.301 175.328 0.058 0.000 0.999 160 H CA 0.476 56.619 56.048 0.158 0.000 1.283 160 H CB 0.110 29.909 29.762 0.063 0.000 1.421 160 H HN 0.519 nan 8.280 nan 0.000 0.554 161 Q N 0.747 120.559 119.800 0.020 0.000 2.340 161 Q HA 0.099 4.439 4.340 -0.001 0.000 0.249 161 Q C -1.582 174.105 176.000 -0.522 0.000 0.957 161 Q CA -2.005 53.709 55.803 -0.149 0.000 0.882 161 Q CB 0.567 29.269 28.738 -0.060 0.000 1.235 161 Q HN 0.101 nan 8.270 nan 0.000 0.439 162 P HA -0.132 nan 4.420 nan 0.000 0.219 162 P C -0.349 176.775 177.300 -0.293 0.000 1.146 162 P CA 1.427 64.172 63.100 -0.592 0.000 0.808 162 P CB 0.407 31.961 31.700 -0.244 0.000 0.779 163 Q N -1.287 118.401 119.800 -0.186 0.000 2.607 163 Q HA 0.203 4.542 4.340 -0.001 0.000 0.247 163 Q C -2.058 173.895 176.000 -0.077 0.000 1.033 163 Q CA -1.881 53.866 55.803 -0.094 0.000 0.769 163 Q CB 1.179 29.880 28.738 -0.061 0.000 1.169 163 Q HN 0.080 nan 8.270 nan 0.000 0.508 164 P HA -0.217 nan 4.420 nan 0.000 0.218 164 P C 0.573 177.860 177.300 -0.022 0.000 1.150 164 P CA 1.451 64.529 63.100 -0.038 0.000 0.841 164 P CB 0.311 31.995 31.700 -0.027 0.000 0.784 165 L N -3.632 117.576 121.223 -0.025 0.000 2.616 165 L HA 0.359 4.698 4.340 -0.001 0.000 0.229 165 L C 1.050 177.908 176.870 -0.020 0.000 1.110 165 L CA 0.046 54.874 54.840 -0.020 0.000 0.884 165 L CB -0.531 41.516 42.059 -0.020 0.000 1.115 165 L HN 0.054 nan 8.230 nan 0.000 0.481 166 G N 0.500 109.286 108.800 -0.024 0.000 2.746 166 G HA2 0.007 3.966 3.960 -0.001 0.000 0.685 166 G HA3 0.007 3.966 3.960 -0.001 0.000 0.685 166 G C -0.410 174.477 174.900 -0.021 0.000 1.350 166 G CA -0.561 44.526 45.100 -0.022 0.000 0.837 166 G HN 0.321 nan 8.290 nan 0.000 0.564 167 A N -0.341 122.468 122.820 -0.019 0.000 2.322 167 A HA 0.855 5.175 4.320 -0.001 0.000 0.269 167 A C 1.873 179.449 177.584 -0.012 0.000 1.094 167 A CA 1.494 53.522 52.037 -0.016 0.000 0.807 167 A CB 0.536 19.527 19.000 -0.015 0.000 1.047 167 A HN 2.965 nan 8.150 nan 0.000 0.487 168 G N 0.417 109.211 108.800 -0.010 0.000 2.179 168 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.257 168 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.257 168 G C 0.540 175.435 174.900 -0.008 0.000 1.010 168 G CA 0.725 45.820 45.100 -0.008 0.000 0.736 168 G HN 1.616 nan 8.290 nan 0.000 0.513 169 S N 0.816 116.510 115.700 -0.010 0.000 2.549 169 S HA 0.475 4.945 4.470 -0.001 0.000 0.279 169 S C 0.613 175.208 174.600 -0.008 0.000 1.321 169 S CA -0.394 57.800 58.200 -0.010 0.000 1.054 169 S CB 1.023 64.216 63.200 -0.013 0.000 0.899 169 S HN 0.222 nan 8.310 nan 0.000 0.497 170 P HA -0.107 nan 4.420 nan 0.000 0.216 170 P C 0.390 177.689 177.300 -0.002 0.000 1.154 170 P CA 0.960 64.058 63.100 -0.004 0.000 0.865 170 P CB -0.490 31.208 31.700 -0.004 0.000 0.789 171 A N 1.710 124.526 122.820 -0.005 0.000 2.591 171 A HA 0.107 4.426 4.320 -0.001 0.000 0.244 171 A C -2.043 175.541 177.584 0.000 0.000 1.031 171 A CA -0.431 51.603 52.037 -0.005 0.000 0.767 171 A CB -1.262 17.732 19.000 -0.011 0.000 0.942 171 A HN 0.159 nan 8.150 nan 0.000 0.514 172 P HA 0.312 nan 4.420 nan 0.000 0.269 172 P C -0.842 176.465 177.300 0.012 0.000 1.252 172 P CA 0.430 63.537 63.100 0.012 0.000 0.780 172 P CB 0.356 32.069 31.700 0.022 0.000 0.829 173 L N 5.847 127.075 121.223 0.009 0.000 2.342 173 L HA 0.599 4.939 4.340 -0.001 0.000 0.271 173 L C -1.621 175.255 176.870 0.011 0.000 1.008 173 L CA -2.005 52.839 54.840 0.008 0.000 0.818 173 L CB 1.649 43.708 42.059 0.001 0.000 1.296 173 L HN 0.260 nan 8.230 nan 0.000 0.427 174 P HA 0.410 nan 4.420 nan 0.000 0.281 174 P C -0.926 176.389 177.300 0.026 0.000 1.249 174 P CA -0.458 62.650 63.100 0.013 0.000 0.810 174 P CB 1.613 33.318 31.700 0.009 0.000 1.008 175 A N 1.512 124.346 122.820 0.023 0.000 2.304 175 A HA 0.189 4.509 4.320 -0.001 0.000 0.271 175 A C 0.952 178.574 177.584 0.064 0.000 1.091 175 A CA -0.398 51.659 52.037 0.033 0.000 0.812 175 A CB 0.047 19.046 19.000 -0.001 0.000 1.056 175 A HN 0.593 nan 8.150 nan 0.000 0.489 176 D N -0.088 120.381 120.400 0.114 0.000 2.323 176 D HA 0.304 4.943 4.640 -0.001 0.000 0.209 176 D C 0.511 176.932 176.300 0.201 0.000 0.973 176 D CA 1.635 55.753 54.000 0.197 0.000 0.874 176 D CB 0.290 41.293 40.800 0.339 0.000 0.930 176 D HN 0.693 nan 8.370 nan 0.000 0.521 177 A N 0.077 122.924 122.820 0.046 0.000 2.604 177 A HA 0.649 4.969 4.320 -0.001 0.000 0.295 177 A C -1.620 175.904 177.584 -0.101 0.000 1.067 177 A CA -0.607 51.424 52.037 -0.011 0.000 0.683 177 A CB 1.178 20.100 19.000 -0.130 0.000 1.281 177 A HN 0.038 nan 8.150 nan 0.000 0.407 178 L N 0.855 122.051 121.223 -0.045 0.000 2.370 178 L HA 0.782 5.122 4.340 -0.001 0.000 0.266 178 L C -1.050 175.771 176.870 -0.081 0.000 1.002 178 L CA -1.091 53.709 54.840 -0.068 0.000 0.818 178 L CB 2.234 44.279 42.059 -0.022 0.000 1.325 178 L HN 0.504 nan 8.230 nan 0.000 0.418 179 V N 1.002 120.853 119.914 -0.104 0.000 2.709 179 V HA 0.655 4.775 4.120 -0.001 0.000 0.308 179 V C -0.619 175.403 176.094 -0.119 0.000 1.062 179 V CA -0.485 61.753 62.300 -0.104 0.000 0.901 179 V CB 2.038 33.798 31.823 -0.106 0.000 1.003 179 V HN 0.753 nan 8.190 nan 0.000 0.425 180 S N 2.544 118.167 115.700 -0.128 0.000 2.626 180 S HA 0.787 5.256 4.470 -0.001 0.000 0.275 180 S C -0.955 173.546 174.600 -0.164 0.000 1.175 180 S CA 0.113 58.235 58.200 -0.130 0.000 0.982 180 S CB 1.342 64.472 63.200 -0.117 0.000 1.093 180 S HN 1.371 nan 8.310 nan 0.000 0.472 181 A N 3.220 125.951 122.820 -0.148 0.000 2.319 181 A HA 0.788 5.108 4.320 -0.001 0.000 0.310 181 A C -0.126 177.412 177.584 -0.078 0.000 1.152 181 A CA -0.581 51.307 52.037 -0.249 0.000 0.783 181 A CB -0.259 18.683 19.000 -0.097 0.000 1.184 181 A HN 1.469 nan 8.150 nan 0.000 0.474 182 F N 0.382 120.347 119.950 0.026 0.000 3.090 182 F HA -0.304 4.223 4.527 -0.001 0.000 0.282 182 F C 1.437 177.269 175.800 0.053 0.000 0.923 182 F CA 0.790 58.820 58.000 0.050 0.000 0.977 182 F CB -1.721 37.325 39.000 0.077 0.000 0.954 182 F HN 0.702 nan 8.300 nan 0.000 0.695 183 C N -0.340 119.031 119.300 0.118 0.000 2.426 183 C HA 0.197 4.656 4.460 -0.001 0.000 0.318 183 C C 2.547 177.575 174.990 0.063 0.000 1.451 183 C CA 0.810 59.858 59.018 0.050 0.000 2.090 183 C CB -0.999 26.712 27.740 -0.048 0.000 2.151 183 C HN 0.541 nan 8.230 nan 0.000 0.608 184 L N 2.285 123.535 121.223 0.045 0.000 1.990 184 L HA -0.151 4.189 4.340 -0.001 0.000 0.213 184 L C 2.890 179.964 176.870 0.340 0.000 1.072 184 L CA 2.486 57.345 54.840 0.032 0.000 0.755 184 L CB -1.017 40.868 42.059 -0.291 0.000 0.889 184 L HN 0.599 nan 8.230 nan 0.000 0.432 185 E N 1.042 121.569 120.200 0.545 0.000 2.274 185 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 185 E C 1.837 178.647 176.600 0.349 0.000 0.996 185 E CA 1.312 58.004 56.400 0.486 0.000 0.840 185 E CB -0.128 29.789 29.700 0.363 0.000 0.772 185 E HN 0.426 nan 8.360 nan 0.000 0.491 186 A N 1.342 124.363 122.820 0.335 0.000 2.238 186 A HA 0.153 4.472 4.320 -0.001 0.000 0.208 186 A C 1.868 179.698 177.584 0.410 0.000 1.177 186 A CA 0.804 53.083 52.037 0.404 0.000 0.804 186 A CB -0.067 19.189 19.000 0.426 0.000 0.823 186 A HN 0.299 nan 8.150 nan 0.000 0.482 187 V N -4.662 115.417 119.914 0.275 0.000 3.337 187 V HA 0.379 4.498 4.120 -0.001 0.000 0.307 187 V C -0.029 176.254 176.094 0.314 0.000 1.505 187 V CA 0.055 62.497 62.300 0.236 0.000 1.072 187 V CB -0.093 31.704 31.823 -0.043 0.000 0.929 187 V HN 0.108 nan 8.190 nan 0.000 0.455 188 S N 2.405 118.287 115.700 0.304 0.000 2.449 188 S HA 0.605 5.074 4.470 -0.001 0.000 0.310 188 S C -1.994 172.732 174.600 0.210 0.000 1.096 188 S CA -0.694 57.692 58.200 0.309 0.000 1.095 188 S CB 1.990 65.407 63.200 0.362 0.000 1.007 188 S HN 0.254 nan 8.310 nan 0.000 0.474 189 P HA 0.018 nan 4.420 nan 0.000 0.219 189 P C -0.175 177.177 177.300 0.087 0.000 1.150 189 P CA 1.053 64.209 63.100 0.093 0.000 0.814 189 P CB 0.092 31.819 31.700 0.045 0.000 0.787 190 D N -3.453 117.005 120.400 0.095 0.000 2.643 190 D HA 0.064 4.703 4.640 -0.001 0.000 0.283 190 D C 0.462 176.820 176.300 0.096 0.000 1.242 190 D CA -0.805 53.239 54.000 0.074 0.000 0.863 190 D CB -0.008 40.821 40.800 0.048 0.000 1.382 190 D HN -0.302 nan 8.370 nan 0.000 0.444 191 L N 0.726 121.978 121.223 0.049 0.000 2.127 191 L HA 0.064 4.404 4.340 -0.001 0.000 0.211 191 L C 2.081 179.021 176.870 0.118 0.000 1.089 191 L CA 2.544 57.412 54.840 0.047 0.000 0.757 191 L CB -1.199 40.850 42.059 -0.018 0.000 0.899 191 L HN 0.667 nan 8.230 nan 0.000 0.434 192 A N -2.219 120.650 122.820 0.083 0.000 1.968 192 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 192 A C 2.507 180.142 177.584 0.085 0.000 1.169 192 A CA 1.560 53.640 52.037 0.071 0.000 0.638 192 A CB -0.771 18.255 19.000 0.042 0.000 0.812 192 A HN 0.471 nan 8.150 nan 0.000 0.446 193 S N -1.439 114.327 115.700 0.111 0.000 2.357 193 S HA -0.123 4.347 4.470 -0.001 0.000 0.221 193 S C 1.745 176.454 174.600 0.182 0.000 1.031 193 S CA 1.368 59.644 58.200 0.128 0.000 0.982 193 S CB -0.510 62.765 63.200 0.126 0.000 0.853 193 S HN 0.583 nan 8.310 nan 0.000 0.458 194 F N 2.335 122.317 119.950 0.055 0.000 2.126 194 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 194 F C 2.423 178.220 175.800 -0.005 0.000 1.096 194 F CA 2.246 60.270 58.000 0.039 0.000 1.255 194 F CB -0.621 38.401 39.000 0.036 0.000 0.997 194 F HN 0.277 nan 8.300 nan 0.000 0.479 195 Q N 0.820 120.739 119.800 0.198 0.000 2.050 195 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 195 Q C 2.315 178.255 176.000 -0.101 0.000 0.980 195 Q CA 2.001 57.840 55.803 0.062 0.000 0.840 195 Q CB -0.343 28.450 28.738 0.090 0.000 0.898 195 Q HN 0.398 nan 8.270 nan 0.000 0.424 196 R N -0.463 119.961 120.500 -0.128 0.000 2.081 196 R HA -0.042 4.297 4.340 -0.001 0.000 0.235 196 R C 2.284 178.216 176.300 -0.612 0.000 1.131 196 R CA 1.082 56.973 56.100 -0.350 0.000 0.960 196 R CB -0.538 29.613 30.300 -0.248 0.000 0.856 196 R HN 0.365 nan 8.270 nan 0.000 0.436 197 A N 1.357 123.993 122.820 -0.308 0.000 1.908 197 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 197 A C 2.068 179.501 177.584 -0.252 0.000 1.181 197 A CA 1.115 53.011 52.037 -0.235 0.000 0.627 197 A CB -0.442 18.434 19.000 -0.207 0.000 0.818 197 A HN 0.214 nan 8.150 nan 0.000 0.445 198 L N 0.196 121.230 121.223 -0.315 0.000 2.056 198 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 198 L C 1.606 178.424 176.870 -0.087 0.000 1.078 198 L CA 2.408 57.107 54.840 -0.234 0.000 0.749 198 L CB -0.843 41.053 42.059 -0.271 0.000 0.901 198 L HN 0.346 nan 8.230 nan 0.000 0.433 199 D N -1.168 119.156 120.400 -0.126 0.000 2.123 199 D HA -0.211 4.429 4.640 -0.001 0.000 0.196 199 D C 2.018 178.335 176.300 0.030 0.000 0.992 199 D CA 1.776 55.740 54.000 -0.060 0.000 0.833 199 D CB -0.286 40.452 40.800 -0.103 0.000 0.954 199 D HN 0.587 nan 8.370 nan 0.000 0.455 200 H N 0.562 119.617 119.070 -0.026 0.000 2.290 200 H HA -0.068 4.487 4.556 -0.001 0.000 0.298 200 H C 2.408 177.716 175.328 -0.033 0.000 1.087 200 H CA 1.154 57.185 56.048 -0.027 0.000 1.291 200 H CB -0.103 29.641 29.762 -0.030 0.000 1.369 200 H HN 0.228 nan 8.280 nan 0.000 0.492 201 I N -1.019 119.602 120.570 0.086 0.000 2.676 201 I HA -0.105 4.065 4.170 -0.001 0.000 0.259 201 I C 1.596 177.738 176.117 0.042 0.000 1.194 201 I CA 1.233 62.551 61.300 0.030 0.000 1.473 201 I CB -0.267 37.722 38.000 -0.017 0.000 1.096 201 I HN 0.029 nan 8.210 nan 0.000 0.443 202 T N 1.323 115.913 114.554 0.060 0.000 2.962 202 T HA -0.106 4.244 4.350 -0.001 0.000 0.270 202 T C 1.924 176.623 174.700 -0.001 0.000 1.088 202 T CA 1.901 64.033 62.100 0.053 0.000 1.127 202 T CB -0.519 68.366 68.868 0.029 0.000 0.883 202 T HN 0.707 nan 8.240 nan 0.000 0.493 203 T N 0.557 115.119 114.554 0.014 0.000 3.051 203 T HA 0.101 4.450 4.350 -0.001 0.000 0.269 203 T C 1.720 176.417 174.700 -0.004 0.000 1.127 203 T CA 0.559 62.658 62.100 -0.000 0.000 1.107 203 T CB -0.525 68.351 68.868 0.013 0.000 0.898 203 T HN 0.357 nan 8.240 nan 0.000 0.517 204 L N -0.475 120.750 121.223 0.003 0.000 2.509 204 L HA 0.416 4.755 4.340 -0.001 0.000 0.222 204 L C 0.612 177.484 176.870 0.004 0.000 1.123 204 L CA -0.217 54.623 54.840 0.001 0.000 0.856 204 L CB -0.110 41.948 42.059 -0.002 0.000 0.985 204 L HN 0.252 nan 8.230 nan 0.000 0.456 205 L N 1.567 122.794 121.223 0.007 0.000 2.282 205 L HA 0.324 4.663 4.340 -0.001 0.000 0.288 205 L C 0.599 177.463 176.870 -0.009 0.000 1.033 205 L CA -0.473 54.375 54.840 0.014 0.000 0.807 205 L CB 0.940 43.026 42.059 0.046 0.000 1.209 205 L HN 0.168 nan 8.230 nan 0.000 0.423 206 R N 4.768 125.272 120.500 0.006 0.000 2.734 206 R HA 0.356 4.696 4.340 -0.001 0.000 0.266 206 R C -2.377 173.906 176.300 -0.029 0.000 1.044 206 R CA -1.235 54.862 56.100 -0.005 0.000 1.128 206 R CB -0.583 29.728 30.300 0.019 0.000 1.010 206 R HN 0.426 nan 8.270 nan 0.000 0.461 207 P HA 0.031 nan 4.420 nan 0.000 0.265 207 P C 0.371 177.638 177.300 -0.056 0.000 1.193 207 P CA 1.248 64.306 63.100 -0.069 0.000 0.765 207 P CB 0.878 32.544 31.700 -0.058 0.000 0.823 208 G N 1.592 110.339 108.800 -0.089 0.000 2.176 208 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.253 208 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.253 208 G C 0.643 175.453 174.900 -0.150 0.000 0.979 208 G CA -0.130 44.914 45.100 -0.095 0.000 0.641 208 G HN 0.884 nan 8.290 nan 0.000 0.530 209 G N -0.907 107.830 108.800 -0.106 0.000 2.616 209 G HA2 0.554 4.513 3.960 -0.001 0.000 0.268 209 G HA3 0.554 4.513 3.960 -0.001 0.000 0.268 209 G C -0.396 174.388 174.900 -0.193 0.000 1.213 209 G CA -0.389 44.680 45.100 -0.051 0.000 0.926 209 G HN 0.443 nan 8.290 nan 0.000 0.523 210 H N -0.889 118.305 119.070 0.206 0.000 2.524 210 H HA 0.448 5.003 4.556 -0.001 0.000 0.353 210 H C -1.037 174.387 175.328 0.161 0.000 1.136 210 H CA -0.501 55.698 56.048 0.252 0.000 1.193 210 H CB 2.357 32.315 29.762 0.327 0.000 1.558 210 H HN 0.324 nan 8.280 nan 0.000 0.515 211 L N 3.510 124.879 121.223 0.243 0.000 2.356 211 L HA 0.367 4.707 4.340 -0.001 0.000 0.277 211 L C -1.484 175.375 176.870 -0.018 0.000 0.996 211 L CA -0.458 54.412 54.840 0.051 0.000 0.822 211 L CB 1.095 43.097 42.059 -0.095 0.000 1.256 211 L HN 0.466 nan 8.230 nan 0.000 0.413 212 L N 6.257 127.425 121.223 -0.092 0.000 2.277 212 L HA 0.473 4.812 4.340 -0.001 0.000 0.284 212 L C -0.961 175.786 176.870 -0.205 0.000 1.028 212 L CA -0.618 54.105 54.840 -0.195 0.000 0.835 212 L CB 1.503 43.482 42.059 -0.133 0.000 1.215 212 L HN 0.522 nan 8.230 nan 0.000 0.425 213 L N 5.348 126.395 121.223 -0.293 0.000 2.313 213 L HA 0.624 4.963 4.340 -0.001 0.000 0.283 213 L C -0.534 176.182 176.870 -0.258 0.000 1.013 213 L CA -0.017 54.710 54.840 -0.190 0.000 0.816 213 L CB 1.541 43.567 42.059 -0.055 0.000 1.236 213 L HN 0.367 nan 8.230 nan 0.000 0.419 214 I N 4.148 124.488 120.570 -0.383 0.000 2.509 214 I HA 0.815 4.985 4.170 -0.001 0.000 0.293 214 I C 0.227 175.636 176.117 -1.180 0.000 1.020 214 I CA -0.534 60.351 61.300 -0.691 0.000 1.088 214 I CB 1.995 39.724 38.000 -0.450 0.000 1.267 214 I HN 0.717 nan 8.210 nan 0.000 0.430 215 G N 3.197 110.955 108.800 -1.738 0.000 2.608 215 G HA2 0.694 4.653 3.960 -0.001 0.000 0.291 215 G HA3 0.694 4.653 3.960 -0.001 0.000 0.291 215 G C -1.824 172.913 174.900 -0.271 0.000 1.425 215 G CA -0.599 43.893 45.100 -1.014 0.000 0.787 215 G HN 0.735 nan 8.290 nan 0.000 0.484 216 A N -0.340 122.683 122.820 0.339 0.000 2.331 216 A HA 0.756 5.075 4.320 -0.001 0.000 0.283 216 A C -0.202 177.593 177.584 0.352 0.000 1.142 216 A CA -0.329 51.920 52.037 0.353 0.000 0.812 216 A CB 0.439 19.593 19.000 0.256 0.000 1.074 216 A HN 0.632 nan 8.150 nan 0.000 0.497 217 L N 1.905 123.289 121.223 0.268 0.000 2.295 217 L HA 0.378 4.717 4.340 -0.001 0.000 0.285 217 L C -0.024 176.893 176.870 0.078 0.000 1.035 217 L CA -0.504 54.448 54.840 0.188 0.000 0.806 217 L CB 1.093 43.257 42.059 0.174 0.000 1.214 217 L HN 0.812 nan 8.230 nan 0.000 0.426 218 E N 1.314 121.536 120.200 0.037 0.000 2.297 218 E HA -0.240 4.109 4.350 -0.001 0.000 0.228 218 E C -0.321 176.281 176.600 0.005 0.000 1.213 218 E CA 0.820 57.225 56.400 0.009 0.000 0.712 218 E CB -1.082 28.617 29.700 -0.001 0.000 1.202 218 E HN 0.654 nan 8.360 nan 0.000 0.376 219 E N -0.265 119.948 120.200 0.022 0.000 2.195 219 E HA 0.426 4.776 4.350 -0.001 0.000 0.271 219 E C 0.628 177.250 176.600 0.036 0.000 0.923 219 E CA 0.306 56.700 56.400 -0.009 0.000 0.790 219 E CB 0.900 30.603 29.700 0.005 0.000 1.155 219 E HN 0.117 nan 8.360 nan 0.000 0.402 220 S N 3.820 119.532 115.700 0.020 0.000 2.604 220 S HA 0.218 4.687 4.470 -0.001 0.000 0.235 220 S C -0.150 174.616 174.600 0.277 0.000 1.043 220 S CA -0.764 57.526 58.200 0.150 0.000 0.997 220 S CB 0.223 63.542 63.200 0.198 0.000 0.956 220 S HN 0.592 nan 8.310 nan 0.000 0.535 221 W N 0.260 121.636 121.300 0.127 0.000 3.161 221 W HA 0.625 5.285 4.660 -0.001 0.000 0.314 221 W C -2.315 174.329 176.519 0.209 0.000 1.245 221 W CA -1.575 55.840 57.345 0.116 0.000 1.191 221 W CB 0.100 29.579 29.460 0.032 0.000 1.392 221 W HN 0.166 nan 8.180 nan 0.000 0.568 222 Y N 0.227 120.704 120.300 0.295 0.000 2.624 222 Y HA 0.767 5.316 4.550 -0.001 0.000 0.334 222 Y C -1.857 174.235 175.900 0.320 0.000 1.155 222 Y CA -1.764 56.425 58.100 0.148 0.000 1.046 222 Y CB 1.137 39.612 38.460 0.025 0.000 1.316 222 Y HN 0.410 nan 8.280 nan 0.000 0.457 223 L N 2.936 124.367 121.223 0.345 0.000 2.322 223 L HA 0.862 5.201 4.340 -0.001 0.000 0.279 223 L C -0.017 176.942 176.870 0.149 0.000 1.036 223 L CA -1.021 53.917 54.840 0.164 0.000 0.807 223 L CB 1.975 44.148 42.059 0.190 0.000 1.226 223 L HN 0.965 nan 8.230 nan 0.000 0.433 224 A N 2.209 125.021 122.820 -0.014 0.000 3.365 224 A HA 0.647 4.966 4.320 -0.001 0.000 0.258 224 A C 0.367 177.852 177.584 -0.165 0.000 0.964 224 A CA 0.183 52.152 52.037 -0.113 0.000 0.988 224 A CB 0.123 18.906 19.000 -0.361 0.000 1.193 224 A HN 1.011 nan 8.150 nan 0.000 0.508 225 G N 0.639 109.394 108.800 -0.075 0.000 2.603 225 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.245 225 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.245 225 G C 0.699 175.571 174.900 -0.047 0.000 1.195 225 G CA 0.367 45.432 45.100 -0.059 0.000 0.953 225 G HN 0.410 nan 8.290 nan 0.000 0.566 226 E N 1.153 121.326 120.200 -0.044 0.000 2.204 226 E HA 0.279 4.629 4.350 -0.001 0.000 0.194 226 E C 1.579 178.147 176.600 -0.053 0.000 0.989 226 E CA 0.641 57.018 56.400 -0.038 0.000 0.824 226 E CB -0.045 29.641 29.700 -0.023 0.000 0.756 226 E HN 0.844 nan 8.360 nan 0.000 0.477 227 A N 1.892 124.672 122.820 -0.067 0.000 2.362 227 A HA 0.279 4.599 4.320 -0.001 0.000 0.276 227 A C -0.056 177.451 177.584 -0.129 0.000 1.153 227 A CA -0.163 51.816 52.037 -0.096 0.000 0.813 227 A CB 0.254 19.196 19.000 -0.097 0.000 1.081 227 A HN 0.059 nan 8.150 nan 0.000 0.507 228 R N 3.270 123.693 120.500 -0.128 0.000 2.275 228 R HA 0.532 4.871 4.340 -0.001 0.000 0.326 228 R C -1.446 174.762 176.300 -0.154 0.000 0.973 228 R CA -0.397 55.639 56.100 -0.108 0.000 0.854 228 R CB 0.162 30.391 30.300 -0.118 0.000 1.156 228 R HN 0.669 nan 8.270 nan 0.000 0.487 229 L N 2.480 123.524 121.223 -0.297 0.000 2.357 229 L HA 0.402 4.741 4.340 -0.001 0.000 0.273 229 L C 0.448 177.283 176.870 -0.059 0.000 1.080 229 L CA -0.420 54.223 54.840 -0.328 0.000 0.803 229 L CB 1.851 43.483 42.059 -0.711 0.000 1.174 229 L HN 0.499 nan 8.230 nan 0.000 0.443 230 T N 2.059 116.622 114.554 0.015 0.000 2.780 230 T HA 0.500 4.849 4.350 -0.001 0.000 0.294 230 T C -0.229 174.590 174.700 0.197 0.000 0.949 230 T CA -0.305 61.871 62.100 0.128 0.000 1.074 230 T CB 0.798 69.720 68.868 0.090 0.000 0.910 230 T HN 0.252 nan 8.240 nan 0.000 0.501 231 V N 3.967 124.020 119.914 0.231 0.000 2.628 231 V HA 0.477 4.596 4.120 -0.001 0.000 0.306 231 V C 0.089 176.283 176.094 0.167 0.000 1.045 231 V CA -0.993 61.452 62.300 0.242 0.000 0.905 231 V CB 2.045 34.030 31.823 0.270 0.000 0.997 231 V HN 0.644 nan 8.190 nan 0.000 0.436 232 V N 6.518 126.520 119.914 0.147 0.000 2.432 232 V HA 0.433 4.553 4.120 -0.001 0.000 0.271 232 V C -2.288 173.826 176.094 0.032 0.000 1.046 232 V CA -1.858 60.490 62.300 0.079 0.000 0.945 232 V CB 1.580 33.439 31.823 0.061 0.000 0.992 232 V HN 0.839 nan 8.190 nan 0.000 0.471 233 P HA 0.272 nan 4.420 nan 0.000 0.276 233 P C -0.900 176.358 177.300 -0.071 0.000 1.264 233 P CA 0.158 63.255 63.100 -0.005 0.000 0.769 233 P CB 0.867 32.573 31.700 0.009 0.000 0.840 234 V N 1.055 120.907 119.914 -0.104 0.000 2.864 234 V HA 0.857 4.977 4.120 -0.001 0.000 0.314 234 V C -0.045 175.959 176.094 -0.149 0.000 1.073 234 V CA -0.928 61.249 62.300 -0.204 0.000 0.956 234 V CB 1.975 33.539 31.823 -0.432 0.000 1.023 234 V HN 0.517 nan 8.190 nan 0.000 0.435 235 S N 0.981 116.581 115.700 -0.168 0.000 2.747 235 S HA 0.480 4.949 4.470 -0.001 0.000 0.300 235 S C 0.764 175.254 174.600 -0.182 0.000 1.121 235 S CA 0.090 58.216 58.200 -0.123 0.000 0.995 235 S CB 1.693 64.841 63.200 -0.087 0.000 1.113 235 S HN 0.944 nan 8.310 nan 0.000 0.547 236 E N 0.595 120.723 120.200 -0.121 0.000 2.058 236 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 236 E C 1.738 178.251 176.600 -0.145 0.000 0.997 236 E CA 1.582 57.900 56.400 -0.136 0.000 0.801 236 E CB -0.216 29.465 29.700 -0.032 0.000 0.746 236 E HN 0.805 nan 8.360 nan 0.000 0.450 237 E N 0.284 120.426 120.200 -0.097 0.000 2.070 237 E HA -0.247 4.103 4.350 -0.001 0.000 0.197 237 E C 2.091 178.631 176.600 -0.100 0.000 1.004 237 E CA 1.501 57.853 56.400 -0.080 0.000 0.805 237 E CB -0.080 29.586 29.700 -0.056 0.000 0.744 237 E HN 0.322 nan 8.360 nan 0.000 0.451 238 E N 0.063 120.184 120.200 -0.131 0.000 2.118 238 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 238 E C 2.153 178.656 176.600 -0.162 0.000 0.992 238 E CA 1.225 57.538 56.400 -0.145 0.000 0.804 238 E CB 0.086 29.671 29.700 -0.191 0.000 0.741 238 E HN 0.081 nan 8.360 nan 0.000 0.458 239 V N 0.902 120.661 119.914 -0.257 0.000 2.358 239 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 239 V C 2.370 178.385 176.094 -0.131 0.000 1.047 239 V CA 1.696 63.842 62.300 -0.256 0.000 1.035 239 V CB -0.496 30.943 31.823 -0.639 0.000 0.658 239 V HN 0.204 nan 8.190 nan 0.000 0.452 240 R N 0.264 120.686 120.500 -0.130 0.000 2.070 240 R HA -0.245 4.094 4.340 -0.001 0.000 0.233 240 R C 2.419 178.697 176.300 -0.036 0.000 1.137 240 R CA 2.187 58.242 56.100 -0.074 0.000 0.945 240 R CB -0.257 30.008 30.300 -0.059 0.000 0.845 240 R HN 0.538 nan 8.270 nan 0.000 0.430 241 E N 0.456 120.637 120.200 -0.033 0.000 2.085 241 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 241 E C 1.646 178.258 176.600 0.020 0.000 0.994 241 E CA 1.840 58.235 56.400 -0.009 0.000 0.801 241 E CB -0.272 29.419 29.700 -0.016 0.000 0.743 241 E HN 0.432 nan 8.360 nan 0.000 0.453 242 A N 0.395 123.239 122.820 0.040 0.000 1.902 242 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 242 A C 2.355 179.991 177.584 0.086 0.000 1.181 242 A CA 1.489 53.583 52.037 0.096 0.000 0.623 242 A CB -0.741 18.398 19.000 0.231 0.000 0.818 242 A HN 0.350 nan 8.150 nan 0.000 0.443 243 L N -0.719 120.536 121.223 0.053 0.000 2.017 243 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 243 L C 2.570 179.539 176.870 0.165 0.000 1.073 243 L CA 1.178 56.057 54.840 0.065 0.000 0.745 243 L CB -0.602 41.416 42.059 -0.070 0.000 0.894 243 L HN 0.245 nan 8.230 nan 0.000 0.432 244 V N -0.235 119.726 119.914 0.078 0.000 2.287 244 V HA -0.334 3.785 4.120 -0.001 0.000 0.248 244 V C 2.648 178.774 176.094 0.052 0.000 1.053 244 V CA 1.898 64.233 62.300 0.058 0.000 1.027 244 V CB -0.589 31.247 31.823 0.020 0.000 0.646 244 V HN 0.375 nan 8.190 nan 0.000 0.447 245 R N 0.162 120.691 120.500 0.048 0.000 2.105 245 R HA -0.133 4.206 4.340 -0.001 0.000 0.239 245 R C 2.276 178.594 176.300 0.030 0.000 1.135 245 R CA 1.741 57.861 56.100 0.032 0.000 0.967 245 R CB -0.360 29.960 30.300 0.034 0.000 0.861 245 R HN 0.491 nan 8.270 nan 0.000 0.442 246 S N -1.218 114.529 115.700 0.077 0.000 2.603 246 S HA 0.150 4.620 4.470 -0.001 0.000 0.220 246 S C 0.777 175.321 174.600 -0.094 0.000 0.967 246 S CA 0.688 58.916 58.200 0.048 0.000 0.920 246 S CB 0.937 64.254 63.200 0.195 0.000 0.773 246 S HN 0.659 nan 8.310 nan 0.000 0.529 247 G N 0.697 109.457 108.800 -0.066 0.000 2.207 247 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 247 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 247 G C -0.431 174.317 174.900 -0.253 0.000 1.053 247 G CA -0.560 44.441 45.100 -0.165 0.000 0.764 247 G HN 0.444 nan 8.290 nan 0.000 0.495 248 Y N -0.711 119.554 120.300 -0.058 0.000 2.468 248 Y HA 0.683 5.233 4.550 -0.001 0.000 0.342 248 Y C 0.425 176.275 175.900 -0.084 0.000 1.021 248 Y CA -1.235 56.821 58.100 -0.074 0.000 1.079 248 Y CB 1.869 40.287 38.460 -0.069 0.000 1.226 248 Y HN 0.090 nan 8.280 nan 0.000 0.460 249 K N 1.682 122.125 120.400 0.071 0.000 2.234 249 K HA 0.489 4.808 4.320 -0.001 0.000 0.277 249 K C -1.603 174.959 176.600 -0.064 0.000 1.038 249 K CA -0.435 55.839 56.287 -0.022 0.000 0.888 249 K CB 0.687 33.145 32.500 -0.071 0.000 1.091 249 K HN 0.458 nan 8.250 nan 0.000 0.467 250 V N 7.205 127.075 119.914 -0.074 0.000 2.439 250 V HA 0.171 4.291 4.120 -0.001 0.000 0.271 250 V C 1.222 177.204 176.094 -0.187 0.000 1.040 250 V CA -0.395 61.835 62.300 -0.117 0.000 1.002 250 V CB 0.751 32.531 31.823 -0.072 0.000 1.000 250 V HN 0.729 nan 8.190 nan 0.000 0.477 251 R N 2.441 122.738 120.500 -0.338 0.000 2.140 251 R HA 0.200 4.540 4.340 -0.001 0.000 0.213 251 R C 0.116 176.287 176.300 -0.216 0.000 1.059 251 R CA 0.437 56.237 56.100 -0.501 0.000 1.000 251 R CB 0.125 29.610 30.300 -1.358 0.000 0.910 251 R HN 0.817 nan 8.270 nan 0.000 0.455 252 D N -0.749 119.627 120.400 -0.040 0.000 2.886 252 D HA 0.290 4.930 4.640 -0.001 0.000 0.216 252 D C -1.996 174.384 176.300 0.133 0.000 1.256 252 D CA -0.540 53.547 54.000 0.146 0.000 0.844 252 D CB 1.310 42.345 40.800 0.391 0.000 1.669 252 D HN -0.167 nan 8.370 nan 0.000 0.513 253 L N 3.539 124.856 121.223 0.156 0.000 2.568 253 L HA 0.537 4.876 4.340 -0.001 0.000 0.262 253 L C -1.303 175.721 176.870 0.257 0.000 0.980 253 L CA -0.180 54.761 54.840 0.169 0.000 0.882 253 L CB 1.072 43.180 42.059 0.081 0.000 1.198 253 L HN 0.474 nan 8.230 nan 0.000 0.425 254 R N 2.324 123.067 120.500 0.405 0.000 2.720 254 R HA 0.880 5.220 4.340 -0.001 0.000 0.272 254 R C -0.675 175.982 176.300 0.594 0.000 0.991 254 R CA -0.862 55.530 56.100 0.486 0.000 1.010 254 R CB 1.866 32.496 30.300 0.550 0.000 1.141 254 R HN 0.493 nan 8.270 nan 0.000 0.494 255 T N 1.203 116.055 114.554 0.496 0.000 2.861 255 T HA 0.270 4.620 4.350 -0.001 0.000 0.287 255 T C -1.705 173.065 174.700 0.117 0.000 1.003 255 T CA -0.594 61.698 62.100 0.320 0.000 0.977 255 T CB 0.996 69.969 68.868 0.174 0.000 0.996 255 T HN 0.441 nan 8.240 nan 0.000 0.448 256 Y N 3.448 123.489 120.300 -0.432 0.000 2.341 256 Y HA 0.647 5.197 4.550 -0.001 0.000 0.338 256 Y C -0.890 174.772 175.900 -0.396 0.000 0.965 256 Y CA -1.229 56.392 58.100 -0.799 0.000 1.108 256 Y CB 0.661 38.035 38.460 -1.810 0.000 1.180 256 Y HN 0.575 nan 8.280 nan 0.000 0.458 257 I N 7.902 128.019 120.570 -0.756 0.000 2.312 257 I HA 0.139 4.308 4.170 -0.001 0.000 0.291 257 I C -0.081 175.573 176.117 -0.773 0.000 1.031 257 I CA -0.634 60.343 61.300 -0.539 0.000 1.293 257 I CB 0.992 38.788 38.000 -0.340 0.000 1.403 257 I HN 0.673 nan 8.210 nan 0.000 0.484 258 M N 11.081 130.433 119.600 -0.415 0.000 2.303 258 M HA 0.163 4.642 4.480 -0.001 0.000 0.350 258 M C -2.198 173.978 176.300 -0.207 0.000 1.518 258 M CA -1.325 53.832 55.300 -0.238 0.000 1.070 258 M CB -0.045 32.516 32.600 -0.064 0.000 1.910 258 M HN 0.234 nan 8.290 nan 0.000 0.458 259 P HA 0.151 nan 4.420 nan 0.000 0.275 259 P C -0.276 177.012 177.300 -0.019 0.000 1.228 259 P CA -0.078 62.971 63.100 -0.085 0.000 0.786 259 P CB 0.726 32.404 31.700 -0.037 0.000 0.927 260 A N 2.802 125.613 122.820 -0.015 0.000 1.927 260 A HA -0.280 4.039 4.320 -0.001 0.000 0.220 260 A C 2.198 179.788 177.584 0.010 0.000 1.185 260 A CA 1.955 53.988 52.037 -0.007 0.000 0.639 260 A CB -2.049 16.950 19.000 -0.001 0.000 0.820 260 A HN 0.819 nan 8.150 nan 0.000 0.451 261 H N -0.304 118.744 119.070 -0.037 0.000 2.518 261 H HA -0.033 4.522 4.556 -0.001 0.000 0.294 261 H C 1.139 176.448 175.328 -0.032 0.000 1.083 261 H CA 1.606 57.636 56.048 -0.029 0.000 1.264 261 H CB -0.089 29.658 29.762 -0.024 0.000 1.370 261 H HN 0.463 nan 8.280 nan 0.000 0.560 262 L N 0.684 121.873 121.223 -0.056 0.000 2.728 262 L HA 0.138 4.478 4.340 -0.001 0.000 0.238 262 L C 0.223 177.026 176.870 -0.111 0.000 1.143 262 L CA -0.077 54.705 54.840 -0.097 0.000 0.937 262 L CB 0.492 42.570 42.059 0.032 0.000 1.225 262 L HN -0.023 nan 8.230 nan 0.000 0.507 263 Q N 0.520 120.259 119.800 -0.101 0.000 2.472 263 Q HA 0.050 4.389 4.340 -0.001 0.000 0.227 263 Q C 1.229 177.174 176.000 -0.091 0.000 1.156 263 Q CA 0.008 55.758 55.803 -0.089 0.000 0.924 263 Q CB 0.640 29.341 28.738 -0.061 0.000 1.354 263 Q HN 0.181 nan 8.270 nan 0.000 0.525 264 T N -1.708 112.787 114.554 -0.100 0.000 3.107 264 T HA 0.274 4.624 4.350 -0.001 0.000 0.249 264 T C 1.291 175.979 174.700 -0.020 0.000 1.096 264 T CA 0.253 62.305 62.100 -0.080 0.000 1.012 264 T CB 0.308 69.113 68.868 -0.105 0.000 0.977 264 T HN 0.648 nan 8.240 nan 0.000 0.527 265 G N 1.133 109.944 108.800 0.018 0.000 2.176 265 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.253 265 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.253 265 G C 0.923 175.958 174.900 0.225 0.000 0.979 265 G CA 0.512 45.700 45.100 0.146 0.000 0.641 265 G HN 1.279 nan 8.290 nan 0.000 0.530 266 V N -1.588 118.365 119.914 0.066 0.000 3.306 266 V HA 0.471 4.590 4.120 -0.001 0.000 0.264 266 V C 0.519 176.605 176.094 -0.013 0.000 1.149 266 V CA 1.497 63.847 62.300 0.083 0.000 1.143 266 V CB -0.411 31.396 31.823 -0.025 0.000 0.767 266 V HN 0.947 nan 8.190 nan 0.000 0.476 267 D N -0.774 119.390 120.400 -0.393 0.000 2.738 267 D HA 0.195 4.835 4.640 -0.001 0.000 0.308 267 D C -0.942 174.708 176.300 -1.083 0.000 1.311 267 D CA 0.151 53.507 54.000 -1.072 0.000 0.799 267 D CB 0.204 40.711 40.800 -0.489 0.000 1.332 267 D HN 0.157 nan 8.370 nan 0.000 0.441 268 D N -0.242 119.473 120.400 -1.141 0.000 2.670 268 D HA 0.179 4.818 4.640 -0.001 0.000 0.255 268 D C -0.069 176.045 176.300 -0.309 0.000 1.286 268 D CA -0.443 53.228 54.000 -0.548 0.000 0.830 268 D CB -0.083 40.487 40.800 -0.384 0.000 1.065 268 D HN 0.246 nan 8.370 nan 0.000 0.486 269 V N 1.179 120.922 119.914 -0.286 0.000 2.673 269 V HA 0.018 4.137 4.120 -0.001 0.000 0.303 269 V C 0.878 176.914 176.094 -0.096 0.000 1.046 269 V CA 0.312 62.521 62.300 -0.151 0.000 1.126 269 V CB 1.088 32.829 31.823 -0.136 0.000 0.934 269 V HN 0.052 nan 8.190 nan 0.000 0.487 270 K N 4.864 125.232 120.400 -0.052 0.000 2.335 270 K HA 0.385 4.705 4.320 -0.001 0.000 0.195 270 K C 0.510 177.082 176.600 -0.048 0.000 1.058 270 K CA 0.954 57.212 56.287 -0.049 0.000 0.988 270 K CB 0.774 33.252 32.500 -0.035 0.000 0.880 270 K HN 0.866 nan 8.250 nan 0.000 0.513 271 G N -0.167 108.632 108.800 -0.001 0.000 2.559 271 G HA2 0.455 4.415 3.960 -0.001 0.000 0.291 271 G HA3 0.455 4.415 3.960 -0.001 0.000 0.291 271 G C -1.730 173.238 174.900 0.114 0.000 1.424 271 G CA -0.552 44.557 45.100 0.015 0.000 0.786 271 G HN -0.161 nan 8.290 nan 0.000 0.485 272 V N 0.424 120.409 119.914 0.118 0.000 2.656 272 V HA 0.742 4.861 4.120 -0.001 0.000 0.307 272 V C -0.741 175.476 176.094 0.204 0.000 1.051 272 V CA -0.707 61.687 62.300 0.157 0.000 0.893 272 V CB 1.373 33.274 31.823 0.130 0.000 0.999 272 V HN 0.902 nan 8.190 nan 0.000 0.426 273 F N 3.295 123.393 119.950 0.246 0.000 2.522 273 F HA 0.883 5.410 4.527 -0.001 0.000 0.324 273 F C -1.299 174.764 175.800 0.438 0.000 1.077 273 F CA -1.568 56.628 58.000 0.326 0.000 0.944 273 F CB 1.549 40.650 39.000 0.169 0.000 1.175 273 F HN 0.390 nan 8.300 nan 0.000 0.468 274 F N 2.812 123.071 119.950 0.514 0.000 2.536 274 F HA 0.819 5.345 4.527 -0.001 0.000 0.322 274 F C -1.344 174.626 175.800 0.284 0.000 1.144 274 F CA -1.061 57.077 58.000 0.229 0.000 0.924 274 F CB 1.367 40.372 39.000 0.009 0.000 1.181 274 F HN 0.946 nan 8.300 nan 0.000 0.438 275 A N 5.368 127.841 122.820 -0.579 0.000 2.343 275 A HA 0.599 4.918 4.320 -0.001 0.000 0.316 275 A C -2.342 174.873 177.584 -0.616 0.000 1.104 275 A CA -0.469 51.327 52.037 -0.402 0.000 0.768 275 A CB 0.701 19.659 19.000 -0.071 0.000 1.213 275 A HN 0.820 nan 8.150 nan 0.000 0.456 276 W N 3.405 124.388 121.300 -0.528 0.000 2.296 276 W HA 0.680 5.339 4.660 -0.001 0.000 0.316 276 W C -0.552 175.868 176.519 -0.166 0.000 1.022 276 W CA -1.280 55.865 57.345 -0.333 0.000 1.324 276 W CB 0.839 30.217 29.460 -0.136 0.000 1.227 276 W HN 0.932 nan 8.180 nan 0.000 0.409 277 A N 5.071 127.919 122.820 0.046 0.000 2.374 277 A HA 0.708 5.028 4.320 -0.001 0.000 0.317 277 A C -1.277 176.356 177.584 0.081 0.000 1.094 277 A CA -0.736 51.241 52.037 -0.100 0.000 0.765 277 A CB 1.832 20.621 19.000 -0.351 0.000 1.268 277 A HN 0.610 nan 8.150 nan 0.000 0.438 278 Q N 1.337 121.179 119.800 0.069 0.000 2.330 278 Q HA 0.400 4.739 4.340 -0.001 0.000 0.269 278 Q C -0.791 175.256 176.000 0.078 0.000 1.022 278 Q CA -0.631 55.175 55.803 0.005 0.000 0.796 278 Q CB 1.346 29.957 28.738 -0.212 0.000 1.271 278 Q HN 0.691 nan 8.270 nan 0.000 0.450 279 K N 3.046 123.438 120.400 -0.014 0.000 2.412 279 K HA 0.129 4.449 4.320 -0.001 0.000 0.284 279 K C -0.802 175.689 176.600 -0.183 0.000 1.046 279 K CA -0.235 55.898 56.287 -0.256 0.000 0.999 279 K CB 0.618 32.945 32.500 -0.289 0.000 0.941 279 K HN 0.479 nan 8.250 nan 0.000 0.474 280 V N 4.543 124.350 119.914 -0.179 0.000 2.529 280 V HA 0.092 4.212 4.120 -0.001 0.000 0.292 280 V C 1.042 177.070 176.094 -0.111 0.000 1.028 280 V CA 0.303 62.531 62.300 -0.120 0.000 1.074 280 V CB 0.881 32.645 31.823 -0.099 0.000 0.958 280 V HN 0.972 nan 8.190 nan 0.000 0.481 281 G N 0.000 108.752 108.800 -0.081 0.000 5.446 281 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925