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 2g72_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 FAWAQKV 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 63.106 63.100 0.011 0.000 0.800 14 P CB 0.000 31.706 31.700 0.009 0.000 0.726 15 D N -0.001 120.403 120.400 0.007 0.000 2.249 15 D HA 0.367 5.006 4.640 -0.000 0.000 0.246 15 D C 0.556 176.856 176.300 -0.001 0.000 1.114 15 D CA 0.242 54.245 54.000 0.005 0.000 0.854 15 D CB 1.370 42.173 40.800 0.004 0.000 1.132 15 D HN 0.397 nan 8.370 nan 0.000 0.461 16 S N 2.426 118.124 115.700 -0.004 0.000 2.483 16 S HA 0.099 4.569 4.470 -0.000 0.000 0.221 16 S C 1.958 176.529 174.600 -0.047 0.000 1.030 16 S CA 0.379 58.564 58.200 -0.025 0.000 0.925 16 S CB 0.134 63.325 63.200 -0.015 0.000 0.795 16 S HN 0.430 nan 8.310 nan 0.000 0.511 17 A N 3.464 126.269 122.820 -0.024 0.000 1.892 17 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 17 A C 0.071 177.641 177.584 -0.023 0.000 1.188 17 A CA 1.847 53.871 52.037 -0.021 0.000 0.631 17 A CB -1.967 17.032 19.000 -0.001 0.000 0.822 17 A HN 0.498 nan 8.150 nan 0.000 0.447 18 P HA -0.143 nan 4.420 nan 0.000 0.212 18 P C 1.829 179.120 177.300 -0.015 0.000 1.178 18 P CA 1.888 64.984 63.100 -0.008 0.000 0.915 18 P CB -0.470 31.228 31.700 -0.003 0.000 0.788 19 G N -0.533 108.251 108.800 -0.028 0.000 2.440 19 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.218 19 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.218 19 G C 1.562 176.427 174.900 -0.059 0.000 1.154 19 G CA 0.797 45.878 45.100 -0.031 0.000 0.767 19 G HN 0.326 nan 8.290 nan 0.000 0.552 20 Q N 0.116 119.840 119.800 -0.127 0.000 2.096 20 Q HA -0.025 4.315 4.340 -0.000 0.000 0.204 20 Q C 3.009 178.984 176.000 -0.042 0.000 0.982 20 Q CA 1.324 57.020 55.803 -0.178 0.000 0.850 20 Q CB -0.283 28.309 28.738 -0.244 0.000 0.901 20 Q HN 0.490 nan 8.270 nan 0.000 0.422 21 A N 0.866 123.680 122.820 -0.010 0.000 1.972 21 A HA -0.112 4.207 4.320 -0.000 0.000 0.219 21 A C 2.240 179.850 177.584 0.044 0.000 1.169 21 A CA 1.484 53.540 52.037 0.032 0.000 0.635 21 A CB -0.667 18.351 19.000 0.030 0.000 0.810 21 A HN 0.407 nan 8.150 nan 0.000 0.446 22 A N -0.444 122.394 122.820 0.030 0.000 1.873 22 A HA 0.018 4.337 4.320 -0.000 0.000 0.215 22 A C 2.228 179.851 177.584 0.065 0.000 1.186 22 A CA 1.722 53.783 52.037 0.040 0.000 0.616 22 A CB -0.987 18.031 19.000 0.031 0.000 0.823 22 A HN 0.355 nan 8.150 nan 0.000 0.442 23 V N 0.049 120.007 119.914 0.074 0.000 2.233 23 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 23 V C 3.103 179.302 176.094 0.176 0.000 1.050 23 V CA 2.221 64.607 62.300 0.144 0.000 1.010 23 V CB -1.449 30.454 31.823 0.134 0.000 0.637 23 V HN 0.636 nan 8.190 nan 0.000 0.444 24 A N -0.506 122.361 122.820 0.079 0.000 1.903 24 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 24 A C 2.578 180.304 177.584 0.237 0.000 1.191 24 A CA 2.802 54.924 52.037 0.142 0.000 0.638 24 A CB -1.047 18.074 19.000 0.201 0.000 0.823 24 A HN 0.539 nan 8.150 nan 0.000 0.451 25 S N -0.533 115.260 115.700 0.155 0.000 2.353 25 S HA -0.080 4.390 4.470 -0.000 0.000 0.222 25 S C 2.222 176.886 174.600 0.108 0.000 1.035 25 S CA 1.862 60.136 58.200 0.123 0.000 1.025 25 S CB -0.622 62.625 63.200 0.078 0.000 0.902 25 S HN 0.980 nan 8.310 nan 0.000 0.440 26 A N -0.044 122.819 122.820 0.072 0.000 1.908 26 A HA -0.081 4.238 4.320 -0.000 0.000 0.218 26 A C 1.956 179.515 177.584 -0.042 0.000 1.181 26 A CA 1.768 53.795 52.037 -0.016 0.000 0.627 26 A CB -1.266 17.686 19.000 -0.079 0.000 0.818 26 A HN 0.728 nan 8.150 nan 0.000 0.445 27 Y N -0.006 120.357 120.300 0.105 0.000 2.574 27 Y HA -0.133 4.417 4.550 -0.000 0.000 0.294 27 Y C 2.379 178.402 175.900 0.206 0.000 1.142 27 Y CA 1.205 59.395 58.100 0.150 0.000 1.314 27 Y CB 0.110 38.621 38.460 0.086 0.000 0.991 27 Y HN 0.313 nan 8.280 nan 0.000 0.555 28 Q N -0.039 119.920 119.800 0.266 0.000 2.437 28 Q HA -0.057 4.282 4.340 -0.000 0.000 0.210 28 Q C 1.284 177.385 176.000 0.169 0.000 0.972 28 Q CA 1.059 56.990 55.803 0.213 0.000 0.903 28 Q CB -0.079 28.753 28.738 0.157 0.000 0.967 28 Q HN 0.512 nan 8.270 nan 0.000 0.486 29 R N -1.027 119.558 120.500 0.142 0.000 2.432 29 R HA 0.165 4.505 4.340 -0.000 0.000 0.260 29 R C -0.147 176.227 176.300 0.125 0.000 0.935 29 R CA -0.432 55.726 56.100 0.097 0.000 1.080 29 R CB 0.267 30.586 30.300 0.033 0.000 1.155 29 R HN 0.015 nan 8.270 nan 0.000 0.531 30 F N 2.687 122.659 119.950 0.037 0.000 2.543 30 F HA 0.020 4.546 4.527 -0.000 0.000 0.375 30 F C 0.053 175.910 175.800 0.096 0.000 1.075 30 F CA 0.217 58.252 58.000 0.059 0.000 1.225 30 F CB 0.497 39.602 39.000 0.175 0.000 1.099 30 F HN -0.072 nan 8.300 nan 0.000 0.561 31 E N 8.531 128.537 120.200 -0.324 0.000 2.073 31 E HA 0.167 4.517 4.350 -0.000 0.000 0.269 31 E C -1.937 174.472 176.600 -0.318 0.000 0.917 31 E CA -1.763 54.527 56.400 -0.184 0.000 0.757 31 E CB 1.307 30.946 29.700 -0.102 0.000 1.111 31 E HN 0.471 nan 8.360 nan 0.000 0.410 32 P HA -0.243 nan 4.420 nan 0.000 0.215 32 P C 1.249 178.609 177.300 0.100 0.000 1.163 32 P CA 1.113 64.283 63.100 0.117 0.000 0.894 32 P CB 0.291 32.140 31.700 0.248 0.000 0.791 33 R N -0.621 119.924 120.500 0.075 0.000 2.091 33 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 33 R C 2.232 178.555 176.300 0.039 0.000 1.136 33 R CA 1.884 58.030 56.100 0.076 0.000 0.959 33 R CB -1.726 28.620 30.300 0.076 0.000 0.856 33 R HN 0.191 nan 8.270 nan 0.000 0.437 34 A N 0.127 122.946 122.820 -0.000 0.000 1.898 34 A HA -0.196 4.123 4.320 -0.000 0.000 0.216 34 A C 2.105 179.681 177.584 -0.014 0.000 1.181 34 A CA 1.196 53.224 52.037 -0.015 0.000 0.620 34 A CB -0.784 18.191 19.000 -0.040 0.000 0.819 34 A HN 0.390 nan 8.150 nan 0.000 0.442 35 Y N 0.639 120.846 120.300 -0.156 0.000 2.097 35 Y HA -0.219 4.331 4.550 -0.001 0.000 0.282 35 Y C 1.987 177.886 175.900 -0.002 0.000 1.152 35 Y CA 1.965 60.009 58.100 -0.094 0.000 1.136 35 Y CB -0.484 37.864 38.460 -0.186 0.000 0.975 35 Y HN 0.216 nan 8.280 nan 0.000 0.498 36 L N -0.029 121.153 121.223 -0.068 0.000 2.042 36 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 36 L C 2.848 179.619 176.870 -0.166 0.000 1.076 36 L CA 1.880 56.586 54.840 -0.223 0.000 0.749 36 L CB -0.580 41.262 42.059 -0.362 0.000 0.893 36 L HN 0.195 nan 8.230 nan 0.000 0.432 37 R N 0.110 120.576 120.500 -0.057 0.000 2.075 37 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 37 R C 2.062 178.299 176.300 -0.104 0.000 1.126 37 R CA 1.492 57.582 56.100 -0.016 0.000 0.963 37 R CB -0.110 30.195 30.300 0.008 0.000 0.858 37 R HN 0.417 nan 8.270 nan 0.000 0.435 38 N N 0.709 119.314 118.700 -0.159 0.000 2.166 38 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 38 N C 1.075 176.395 175.510 -0.316 0.000 1.019 38 N CA 1.346 54.283 53.050 -0.190 0.000 0.856 38 N CB -0.238 38.165 38.487 -0.141 0.000 0.993 38 N HN 0.381 nan 8.380 nan 0.000 0.426 39 N N -0.959 117.430 118.700 -0.517 0.000 2.510 39 N HA 0.049 4.788 4.740 -0.000 0.000 0.186 39 N C 1.009 175.960 175.510 -0.932 0.000 1.051 39 N CA 0.331 52.900 53.050 -0.802 0.000 0.877 39 N CB -0.013 37.766 38.487 -1.179 0.000 1.183 39 N HN 0.292 nan 8.380 nan 0.000 0.443 40 Y N 1.430 121.557 120.300 -0.288 0.000 2.497 40 Y HA 0.396 4.946 4.550 -0.000 0.000 0.265 40 Y C 1.384 177.336 175.900 0.085 0.000 1.111 40 Y CA -0.287 57.729 58.100 -0.139 0.000 1.288 40 Y CB 0.258 38.459 38.460 -0.431 0.000 1.082 40 Y HN -0.048 nan 8.280 nan 0.000 0.536 41 A N 0.739 123.616 122.820 0.096 0.000 2.246 41 A HA 0.496 4.816 4.320 -0.000 0.000 0.291 41 A C -2.434 175.145 177.584 -0.007 0.000 1.103 41 A CA -1.625 50.469 52.037 0.095 0.000 0.844 41 A CB -0.157 18.883 19.000 0.067 0.000 1.136 41 A HN -0.081 nan 8.150 nan 0.000 0.500 42 P HA 0.164 nan 4.420 nan 0.000 0.272 42 P C -1.716 175.541 177.300 -0.072 0.000 1.240 42 P CA -0.884 62.186 63.100 -0.051 0.000 0.791 42 P CB 0.187 31.866 31.700 -0.034 0.000 0.978 43 P HA -0.014 nan 4.420 nan 0.000 0.222 43 P C 1.115 178.329 177.300 -0.143 0.000 1.153 43 P CA 1.320 64.350 63.100 -0.116 0.000 0.798 43 P CB 0.275 31.822 31.700 -0.257 0.000 0.796 44 R N -0.101 120.291 120.500 -0.181 0.000 2.120 44 R HA -0.007 4.332 4.340 -0.000 0.000 0.234 44 R C 2.378 178.590 176.300 -0.147 0.000 1.123 44 R CA 1.451 57.436 56.100 -0.191 0.000 0.975 44 R CB -0.877 29.258 30.300 -0.274 0.000 0.866 44 R HN 0.242 nan 8.270 nan 0.000 0.446 45 G N 0.482 109.223 108.800 -0.099 0.000 3.088 45 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 45 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 45 G C -0.331 174.495 174.900 -0.124 0.000 1.173 45 G CA -0.324 44.766 45.100 -0.017 0.000 0.779 45 G HN 0.111 nan 8.290 nan 0.000 0.540 46 D N 0.894 121.223 120.400 -0.118 0.000 2.359 46 D HA 0.112 4.752 4.640 -0.000 0.000 0.250 46 D C 1.410 177.600 176.300 -0.183 0.000 1.264 46 D CA -0.315 53.613 54.000 -0.120 0.000 0.911 46 D CB 0.421 41.188 40.800 -0.055 0.000 1.056 46 D HN 0.088 nan 8.370 nan 0.000 0.499 47 L N 2.895 123.953 121.223 -0.274 0.000 2.599 47 L HA 0.050 4.390 4.340 -0.000 0.000 0.230 47 L C 1.776 178.487 176.870 -0.265 0.000 1.141 47 L CA -0.156 54.437 54.840 -0.412 0.000 0.877 47 L CB -0.013 41.671 42.059 -0.626 0.000 1.009 47 L HN 0.484 nan 8.230 nan 0.000 0.447 48 C N -0.413 118.812 119.300 -0.126 0.000 2.594 48 C HA 0.052 4.512 4.460 -0.000 0.000 0.265 48 C C 1.428 176.409 174.990 -0.015 0.000 1.351 48 C CA -0.289 58.705 59.018 -0.041 0.000 1.744 48 C CB -1.045 26.679 27.740 -0.026 0.000 1.890 48 C HN 0.450 nan 8.230 nan 0.000 0.551 49 N N 1.473 120.157 118.700 -0.027 0.000 2.439 49 N HA 0.135 4.875 4.740 -0.000 0.000 0.243 49 N C -1.763 173.763 175.510 0.027 0.000 1.088 49 N CA -1.576 51.481 53.050 0.011 0.000 0.940 49 N CB 1.103 39.606 38.487 0.026 0.000 1.180 49 N HN 0.130 nan 8.380 nan 0.000 0.505 50 P HA -0.088 nan 4.420 nan 0.000 0.218 50 P C 0.316 177.684 177.300 0.113 0.000 1.146 50 P CA 1.152 64.303 63.100 0.085 0.000 0.813 50 P CB 0.344 32.094 31.700 0.083 0.000 0.778 51 N N -1.187 117.579 118.700 0.111 0.000 2.336 51 N HA 0.058 4.798 4.740 -0.000 0.000 0.189 51 N C 1.172 176.807 175.510 0.210 0.000 1.113 51 N CA 0.305 53.451 53.050 0.161 0.000 0.858 51 N CB -0.009 38.548 38.487 0.117 0.000 0.970 51 N HN 0.120 nan 8.380 nan 0.000 0.471 52 G N 0.233 109.106 108.800 0.123 0.000 2.651 52 G HA2 0.155 4.115 3.960 -0.000 0.000 0.260 52 G HA3 0.155 4.115 3.960 -0.000 0.000 0.260 52 G C 1.079 175.949 174.900 -0.050 0.000 1.216 52 G CA -0.474 44.676 45.100 0.083 0.000 0.913 52 G HN 0.034 nan 8.290 nan 0.000 0.535 53 V N 1.241 121.029 119.914 -0.210 0.000 2.719 53 V HA 0.033 4.152 4.120 -0.000 0.000 0.252 53 V C 2.555 178.544 176.094 -0.175 0.000 1.065 53 V CA 2.684 64.646 62.300 -0.563 0.000 1.086 53 V CB -0.701 30.867 31.823 -0.425 0.000 0.700 53 V HN 0.833 nan 8.190 nan 0.000 0.467 54 G N 0.319 109.044 108.800 -0.125 0.000 2.453 54 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 54 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 54 G C -0.199 174.646 174.900 -0.092 0.000 1.201 54 G CA 1.138 46.181 45.100 -0.094 0.000 0.784 54 G HN 0.514 nan 8.290 nan 0.000 0.545 55 P HA -0.151 nan 4.420 nan 0.000 0.215 55 P C 1.359 178.694 177.300 0.058 0.000 1.157 55 P CA 1.226 64.287 63.100 -0.065 0.000 0.868 55 P CB -0.126 31.557 31.700 -0.028 0.000 0.788 56 W N 1.581 122.806 121.300 -0.124 0.000 2.335 56 W HA -0.234 4.426 4.660 -0.000 0.000 0.311 56 W C 2.372 178.819 176.519 -0.119 0.000 1.213 56 W CA 2.009 59.282 57.345 -0.120 0.000 1.274 56 W CB -0.678 28.624 29.460 -0.263 0.000 1.148 56 W HN -0.249 nan 8.180 nan 0.000 0.498 57 K N 0.363 120.701 120.400 -0.105 0.000 2.026 57 K HA -0.160 4.159 4.320 -0.000 0.000 0.208 57 K C 2.098 178.522 176.600 -0.293 0.000 1.048 57 K CA 2.203 58.285 56.287 -0.341 0.000 0.929 57 K CB -0.863 31.666 32.500 0.048 0.000 0.713 57 K HN 0.333 nan 8.250 nan 0.000 0.439 58 L N 0.107 121.288 121.223 -0.069 0.000 2.083 58 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 58 L C 2.745 179.566 176.870 -0.081 0.000 1.083 58 L CA 1.579 56.431 54.840 0.020 0.000 0.752 58 L CB -0.416 41.750 42.059 0.179 0.000 0.899 58 L HN 0.264 nan 8.230 nan 0.000 0.433 59 R N -0.646 119.774 120.500 -0.133 0.000 2.096 59 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 59 R C 2.503 178.618 176.300 -0.308 0.000 1.127 59 R CA 1.720 57.724 56.100 -0.160 0.000 0.968 59 R CB -0.426 29.805 30.300 -0.114 0.000 0.861 59 R HN 0.348 nan 8.270 nan 0.000 0.440 60 C N 0.465 119.423 119.300 -0.570 0.000 2.413 60 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 60 C C 2.579 177.164 174.990 -0.676 0.000 1.228 60 C CA 0.856 59.412 59.018 -0.770 0.000 1.731 60 C CB -0.927 26.049 27.740 -1.272 0.000 2.042 60 C HN 0.528 nan 8.230 nan 0.000 0.468 61 L N 0.678 121.570 121.223 -0.552 0.000 2.017 61 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 61 L C 2.864 179.685 176.870 -0.082 0.000 1.073 61 L CA 1.720 56.369 54.840 -0.318 0.000 0.745 61 L CB -0.776 41.211 42.059 -0.121 0.000 0.894 61 L HN 0.373 nan 8.230 nan 0.000 0.432 62 A N -0.444 122.342 122.820 -0.057 0.000 1.883 62 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 62 A C 2.212 179.778 177.584 -0.029 0.000 1.186 62 A CA 1.797 53.844 52.037 0.017 0.000 0.624 62 A CB -0.555 18.442 19.000 -0.006 0.000 0.822 62 A HN 0.504 nan 8.150 nan 0.000 0.444 63 Q N -1.023 118.710 119.800 -0.112 0.000 2.124 63 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 63 Q C 2.163 178.057 176.000 -0.177 0.000 0.977 63 Q CA 1.837 57.576 55.803 -0.107 0.000 0.850 63 Q CB -0.392 28.286 28.738 -0.099 0.000 0.901 63 Q HN 0.685 nan 8.270 nan 0.000 0.429 64 T N 0.462 114.821 114.554 -0.325 0.000 2.737 64 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 64 T C 1.323 175.581 174.700 -0.737 0.000 1.038 64 T CA 1.103 62.830 62.100 -0.622 0.000 1.144 64 T CB -0.280 68.107 68.868 -0.801 0.000 0.866 64 T HN 0.203 nan 8.240 nan 0.000 0.434 65 F N 1.297 121.008 119.950 -0.398 0.000 2.407 65 F HA 0.186 4.712 4.527 -0.001 0.000 0.299 65 F C 2.499 178.099 175.800 -0.333 0.000 1.097 65 F CA 0.357 58.067 58.000 -0.482 0.000 1.422 65 F CB -0.286 38.434 39.000 -0.466 0.000 1.067 65 F HN 0.113 nan 8.300 nan 0.000 0.539 66 A N -0.171 122.628 122.820 -0.035 0.000 2.168 66 A HA -0.126 4.193 4.320 -0.000 0.000 0.215 66 A C 2.137 179.714 177.584 -0.011 0.000 1.152 66 A CA 1.656 53.703 52.037 0.016 0.000 0.716 66 A CB -1.240 17.770 19.000 0.017 0.000 0.794 66 A HN 0.388 nan 8.150 nan 0.000 0.465 67 T N -4.476 110.032 114.554 -0.075 0.000 3.085 67 T HA 0.323 4.673 4.350 -0.000 0.000 0.263 67 T C 1.658 176.355 174.700 -0.005 0.000 1.127 67 T CA 1.161 63.251 62.100 -0.017 0.000 1.103 67 T CB -0.191 68.691 68.868 0.024 0.000 0.921 67 T HN 1.543 nan 8.240 nan 0.000 0.510 68 G N 1.688 110.461 108.800 -0.045 0.000 2.284 68 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.261 68 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.261 68 G C 0.831 175.712 174.900 -0.031 0.000 0.997 68 G CA 0.482 45.576 45.100 -0.010 0.000 0.621 68 G HN 0.589 nan 8.290 nan 0.000 0.534 69 E N -0.295 119.883 120.200 -0.035 0.000 2.409 69 E HA 0.103 4.453 4.350 -0.000 0.000 0.198 69 E C 0.512 177.009 176.600 -0.172 0.000 1.024 69 E CA 0.943 57.348 56.400 0.008 0.000 0.861 69 E CB 0.246 30.073 29.700 0.213 0.000 0.788 69 E HN 0.410 nan 8.360 nan 0.000 0.521 70 V N 2.123 121.857 119.914 -0.300 0.000 2.275 70 V HA 0.167 4.287 4.120 -0.000 0.000 0.272 70 V C -0.108 175.998 176.094 0.021 0.000 1.028 70 V CA -0.390 61.745 62.300 -0.275 0.000 0.810 70 V CB 0.806 32.294 31.823 -0.559 0.000 1.043 70 V HN 0.118 nan 8.190 nan 0.000 0.453 71 S N 2.666 118.410 115.700 0.073 0.000 2.705 71 S HA 1.042 5.512 4.470 -0.000 0.000 0.280 71 S C -0.211 174.338 174.600 -0.085 0.000 1.174 71 S CA -0.195 57.858 58.200 -0.245 0.000 0.823 71 S CB 2.385 65.501 63.200 -0.141 0.000 1.162 71 S HN 1.552 nan 8.310 nan 0.000 0.487 72 G N 0.088 108.705 108.800 -0.304 0.000 2.350 72 G HA2 0.256 4.215 3.960 -0.000 0.000 0.282 72 G HA3 0.256 4.215 3.960 -0.000 0.000 0.282 72 G C -0.475 174.449 174.900 0.041 0.000 1.314 72 G CA -0.445 44.684 45.100 0.049 0.000 0.915 72 G HN 0.669 nan 8.290 nan 0.000 0.499 73 R N -0.727 119.890 120.500 0.195 0.000 2.123 73 R HA 0.253 4.593 4.340 -0.000 0.000 0.209 73 R C 1.141 177.618 176.300 0.294 0.000 1.078 73 R CA 1.432 57.635 56.100 0.171 0.000 1.028 73 R CB 0.089 30.452 30.300 0.104 0.000 0.939 73 R HN 0.732 nan 8.270 nan 0.000 0.463 74 T N -0.717 114.025 114.554 0.313 0.000 2.856 74 T HA 0.595 4.945 4.350 -0.000 0.000 0.283 74 T C -0.748 173.981 174.700 0.049 0.000 1.008 74 T CA -0.866 61.351 62.100 0.196 0.000 0.997 74 T CB 2.015 70.937 68.868 0.091 0.000 0.992 74 T HN -0.017 nan 8.240 nan 0.000 0.454 75 L N 2.369 123.516 121.223 -0.126 0.000 2.422 75 L HA 0.811 5.151 4.340 -0.000 0.000 0.264 75 L C -1.788 174.966 176.870 -0.193 0.000 0.984 75 L CA -1.010 53.598 54.840 -0.386 0.000 0.819 75 L CB 1.812 43.401 42.059 -0.784 0.000 1.330 75 L HN 0.856 nan 8.230 nan 0.000 0.410 76 I N 3.020 123.488 120.570 -0.171 0.000 2.465 76 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 76 I C -1.226 174.818 176.117 -0.122 0.000 1.014 76 I CA -0.592 60.641 61.300 -0.112 0.000 1.093 76 I CB 1.936 39.892 38.000 -0.073 0.000 1.267 76 I HN 0.599 nan 8.210 nan 0.000 0.431 77 D N 7.169 127.498 120.400 -0.118 0.000 2.280 77 D HA 0.338 4.978 4.640 -0.000 0.000 0.236 77 D C -0.632 175.605 176.300 -0.106 0.000 1.082 77 D CA -0.319 53.605 54.000 -0.127 0.000 0.834 77 D CB 1.020 41.726 40.800 -0.155 0.000 1.100 77 D HN 0.140 nan 8.370 nan 0.000 0.486 78 I N 3.661 124.171 120.570 -0.099 0.000 2.312 78 I HA 0.320 4.489 4.170 -0.000 0.000 0.291 78 I C 1.322 177.380 176.117 -0.099 0.000 1.031 78 I CA -0.333 60.912 61.300 -0.092 0.000 1.293 78 I CB 0.295 38.243 38.000 -0.087 0.000 1.403 78 I HN 0.785 nan 8.210 nan 0.000 0.484 79 G N 4.668 113.408 108.800 -0.101 0.000 2.353 79 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.294 79 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.294 79 G C 0.856 175.697 174.900 -0.099 0.000 1.077 79 G CA 0.404 45.436 45.100 -0.113 0.000 1.098 79 G HN 0.620 nan 8.290 nan 0.000 0.511 80 S N -0.315 115.324 115.700 -0.102 0.000 2.419 80 S HA 0.253 4.723 4.470 -0.000 0.000 0.233 80 S C 2.464 177.016 174.600 -0.080 0.000 1.016 80 S CA 1.381 59.512 58.200 -0.116 0.000 0.974 80 S CB -0.356 62.765 63.200 -0.132 0.000 0.786 80 S HN 2.434 nan 8.310 nan 0.000 0.492 81 G N 2.205 110.961 108.800 -0.074 0.000 2.566 81 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 81 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 81 G C -2.422 172.501 174.900 0.038 0.000 1.225 81 G CA 0.182 45.259 45.100 -0.038 0.000 0.966 81 G HN 0.367 nan 8.290 nan 0.000 0.560 82 P HA 0.252 nan 4.420 nan 0.000 0.274 82 P C 0.199 177.552 177.300 0.088 0.000 1.673 82 P CA 0.971 64.157 63.100 0.143 0.000 1.193 82 P CB 0.286 32.130 31.700 0.241 0.000 1.571 83 T N -2.737 111.767 114.554 -0.083 0.000 2.918 83 T HA 0.471 4.821 4.350 -0.000 0.000 0.286 83 T C 0.800 175.004 174.700 -0.827 0.000 1.026 83 T CA -0.578 61.266 62.100 -0.426 0.000 1.031 83 T CB 1.960 70.577 68.868 -0.419 0.000 1.046 83 T HN -0.139 nan 8.240 nan 0.000 0.479 84 V N -0.606 118.389 119.914 -1.532 0.000 3.398 84 V HA 0.226 4.346 4.120 -0.000 0.000 0.298 84 V C 1.660 177.068 176.094 -1.144 0.000 1.496 84 V CA 0.234 61.781 62.300 -1.255 0.000 1.044 84 V CB -1.666 29.303 31.823 -1.424 0.000 0.880 84 V HN 0.939 nan 8.190 nan 0.000 0.443 85 Y N 2.648 122.213 120.300 -1.225 0.000 2.256 85 Y HA -0.147 4.402 4.550 -0.000 0.000 0.288 85 Y C 2.335 178.038 175.900 -0.328 0.000 1.155 85 Y CA 1.875 59.591 58.100 -0.639 0.000 1.203 85 Y CB -0.745 37.409 38.460 -0.511 0.000 0.980 85 Y HN 0.447 nan 8.280 nan 0.000 0.530 86 Q N 1.246 120.132 119.800 -1.523 0.000 2.500 86 Q HA -0.050 4.290 4.340 -0.000 0.000 0.213 86 Q C 1.123 176.855 176.000 -0.447 0.000 0.974 86 Q CA 1.279 56.540 55.803 -0.903 0.000 0.918 86 Q CB -0.378 27.845 28.738 -0.858 0.000 0.980 86 Q HN 0.735 nan 8.270 nan 0.000 0.505 87 L N 0.105 121.063 121.223 -0.443 0.000 2.766 87 L HA 0.216 4.555 4.340 -0.000 0.000 0.242 87 L C 1.836 178.564 176.870 -0.236 0.000 1.136 87 L CA -0.175 54.485 54.840 -0.300 0.000 0.933 87 L CB 0.108 41.991 42.059 -0.294 0.000 1.241 87 L HN 0.067 nan 8.230 nan 0.000 0.522 88 L N -0.573 120.530 121.223 -0.200 0.000 2.046 88 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 88 L C 2.432 179.246 176.870 -0.093 0.000 1.077 88 L CA 1.353 56.135 54.840 -0.097 0.000 0.747 88 L CB -0.256 41.800 42.059 -0.006 0.000 0.896 88 L HN 0.221 nan 8.230 nan 0.000 0.432 89 S N -0.653 114.974 115.700 -0.121 0.000 2.425 89 S HA 0.053 4.522 4.470 -0.000 0.000 0.225 89 S C 2.071 176.382 174.600 -0.481 0.000 1.024 89 S CA 0.753 58.865 58.200 -0.146 0.000 0.951 89 S CB 0.096 63.305 63.200 0.015 0.000 0.796 89 S HN 0.435 nan 8.310 nan 0.000 0.498 90 A N 1.082 123.436 122.820 -0.777 0.000 1.968 90 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 90 A C 2.421 179.808 177.584 -0.328 0.000 1.169 90 A CA 1.411 52.749 52.037 -1.165 0.000 0.638 90 A CB -1.297 17.274 19.000 -0.715 0.000 0.812 90 A HN 0.789 nan 8.150 nan 0.000 0.446 91 C N -0.021 119.160 119.300 -0.197 0.000 2.419 91 C HA -0.022 4.438 4.460 -0.000 0.000 0.283 91 C C 2.680 177.620 174.990 -0.083 0.000 1.373 91 C CA 1.010 59.985 59.018 -0.072 0.000 1.781 91 C CB -1.747 25.961 27.740 -0.054 0.000 1.886 91 C HN 0.702 nan 8.230 nan 0.000 0.520 92 S N -1.029 114.568 115.700 -0.172 0.000 2.603 92 S HA 0.052 4.522 4.470 -0.000 0.000 0.220 92 S C 1.262 175.575 174.600 -0.478 0.000 0.967 92 S CA 0.457 58.482 58.200 -0.292 0.000 0.920 92 S CB -0.953 62.040 63.200 -0.345 0.000 0.773 92 S HN 0.878 nan 8.310 nan 0.000 0.529 93 H N -0.634 118.297 119.070 -0.233 0.000 2.893 93 H HA 0.380 4.936 4.556 -0.000 0.000 0.270 93 H C -1.030 173.850 175.328 -0.746 0.000 1.095 93 H CA -0.149 55.650 56.048 -0.415 0.000 1.186 93 H CB 0.421 29.927 29.762 -0.428 0.000 1.562 93 H HN 0.416 nan 8.280 nan 0.000 0.536 94 F N 1.211 121.168 119.950 0.011 0.000 2.536 94 F HA 0.235 4.762 4.527 0.000 0.000 0.322 94 F C 1.188 176.981 175.800 -0.013 0.000 1.144 94 F CA -0.788 57.221 58.000 0.014 0.000 0.924 94 F CB 1.972 40.982 39.000 0.016 0.000 1.181 94 F HN -0.181 nan 8.300 nan 0.000 0.438 95 E N 0.629 120.890 120.200 0.102 0.000 2.110 95 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 95 E C 0.055 176.701 176.600 0.077 0.000 0.988 95 E CA 1.130 57.565 56.400 0.059 0.000 0.804 95 E CB 0.233 29.954 29.700 0.034 0.000 0.745 95 E HN 0.464 nan 8.360 nan 0.000 0.458 96 D N 0.258 120.726 120.400 0.113 0.000 2.425 96 D HA 0.307 4.947 4.640 -0.000 0.000 0.240 96 D C -0.902 175.440 176.300 0.071 0.000 1.080 96 D CA -0.341 53.706 54.000 0.077 0.000 0.836 96 D CB 0.725 41.564 40.800 0.065 0.000 1.125 96 D HN -0.102 nan 8.370 nan 0.000 0.525 97 I N 2.357 122.949 120.570 0.037 0.000 2.433 97 I HA 0.214 4.384 4.170 -0.000 0.000 0.292 97 I C 0.095 176.201 176.117 -0.018 0.000 1.001 97 I CA -0.577 60.720 61.300 -0.004 0.000 1.119 97 I CB 2.296 40.289 38.000 -0.012 0.000 1.289 97 I HN 0.123 nan 8.210 nan 0.000 0.438 98 T N 7.104 121.633 114.554 -0.041 0.000 2.779 98 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 98 T C -0.132 174.534 174.700 -0.057 0.000 0.987 98 T CA -0.499 61.578 62.100 -0.038 0.000 0.966 98 T CB 1.068 69.915 68.868 -0.035 0.000 0.933 98 T HN 0.373 nan 8.240 nan 0.000 0.442 99 M N 2.769 122.340 119.600 -0.048 0.000 2.478 99 M HA 0.601 5.080 4.480 -0.000 0.000 0.327 99 M C 0.267 176.535 176.300 -0.054 0.000 1.187 99 M CA -0.723 54.538 55.300 -0.065 0.000 1.022 99 M CB 2.031 34.594 32.600 -0.061 0.000 1.629 99 M HN 0.757 nan 8.290 nan 0.000 0.461 100 T N -1.659 112.856 114.554 -0.064 0.000 2.868 100 T HA 0.756 5.106 4.350 -0.000 0.000 0.306 100 T C -1.661 173.004 174.700 -0.058 0.000 1.224 100 T CA -0.838 61.230 62.100 -0.053 0.000 1.012 100 T CB 2.546 71.382 68.868 -0.054 0.000 1.221 100 T HN 0.719 nan 8.240 nan 0.000 0.499 101 D N -0.855 119.517 120.400 -0.047 0.000 2.722 101 D HA 0.343 4.983 4.640 -0.000 0.000 0.231 101 D C -0.201 176.090 176.300 -0.015 0.000 1.218 101 D CA -0.638 53.334 54.000 -0.046 0.000 0.753 101 D CB 1.349 42.114 40.800 -0.059 0.000 1.471 101 D HN 0.421 nan 8.370 nan 0.000 0.455 102 F N 2.211 122.055 119.950 -0.177 0.000 2.113 102 F HA 0.281 4.808 4.527 -0.001 0.000 0.297 102 F C 0.227 175.962 175.800 -0.107 0.000 1.103 102 F CA 0.988 58.894 58.000 -0.156 0.000 1.248 102 F CB 0.157 39.015 39.000 -0.236 0.000 0.999 102 F HN 0.302 nan 8.300 nan 0.000 0.475 103 L N 1.373 122.565 121.223 -0.052 0.000 2.290 103 L HA 0.114 4.453 4.340 -0.000 0.000 0.284 103 L C 1.557 178.394 176.870 -0.055 0.000 1.078 103 L CA -0.031 54.767 54.840 -0.070 0.000 0.815 103 L CB 1.198 43.284 42.059 0.044 0.000 1.162 103 L HN 0.196 nan 8.230 nan 0.000 0.435 104 E N 2.664 122.825 120.200 -0.066 0.000 2.077 104 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 104 E C 1.741 178.359 176.600 0.030 0.000 0.989 104 E CA 1.686 58.069 56.400 -0.027 0.000 0.800 104 E CB 0.202 29.882 29.700 -0.033 0.000 0.746 104 E HN 0.649 nan 8.360 nan 0.000 0.452 105 V N -0.196 119.758 119.914 0.067 0.000 2.594 105 V HA -0.188 3.932 4.120 -0.000 0.000 0.253 105 V C 1.821 177.997 176.094 0.136 0.000 1.069 105 V CA 1.883 64.250 62.300 0.111 0.000 1.082 105 V CB -0.640 31.274 31.823 0.151 0.000 0.680 105 V HN 0.192 nan 8.190 nan 0.000 0.469 106 N N 1.055 119.831 118.700 0.125 0.000 2.207 106 N HA -0.006 4.734 4.740 -0.000 0.000 0.182 106 N C 2.020 177.584 175.510 0.090 0.000 1.020 106 N CA 1.522 54.650 53.050 0.130 0.000 0.858 106 N CB -0.352 38.180 38.487 0.075 0.000 0.991 106 N HN 0.533 nan 8.380 nan 0.000 0.427 107 R N 0.904 121.435 120.500 0.052 0.000 2.127 107 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 107 R C 1.916 178.256 176.300 0.068 0.000 1.134 107 R CA 1.019 57.144 56.100 0.042 0.000 0.975 107 R CB -0.125 30.182 30.300 0.012 0.000 0.865 107 R HN 0.445 nan 8.270 nan 0.000 0.447 108 Q N -0.104 119.743 119.800 0.078 0.000 2.187 108 Q HA -0.143 4.196 4.340 -0.000 0.000 0.199 108 Q C 1.785 177.859 176.000 0.124 0.000 0.957 108 Q CA 0.878 56.734 55.803 0.088 0.000 0.857 108 Q CB 0.113 28.899 28.738 0.079 0.000 0.929 108 Q HN 0.165 nan 8.270 nan 0.000 0.453 109 E N 1.208 121.495 120.200 0.145 0.000 2.072 109 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 109 E C 1.724 178.462 176.600 0.231 0.000 0.985 109 E CA 0.944 57.458 56.400 0.189 0.000 0.801 109 E CB -0.127 29.693 29.700 0.200 0.000 0.750 109 E HN 0.278 nan 8.360 nan 0.000 0.452 110 L N -0.647 120.690 121.223 0.189 0.000 2.093 110 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 110 L C 2.427 179.442 176.870 0.241 0.000 1.085 110 L CA 1.071 56.038 54.840 0.212 0.000 0.755 110 L CB -0.727 41.401 42.059 0.115 0.000 0.904 110 L HN 0.295 nan 8.230 nan 0.000 0.435 111 G N 0.093 108.993 108.800 0.167 0.000 2.442 111 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.219 111 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.219 111 G C 1.755 176.742 174.900 0.146 0.000 1.141 111 G CA 0.481 45.661 45.100 0.133 0.000 0.763 111 G HN 0.318 nan 8.290 nan 0.000 0.554 112 R N -1.399 119.209 120.500 0.181 0.000 2.092 112 R HA -0.046 4.293 4.340 -0.000 0.000 0.231 112 R C 2.268 178.693 176.300 0.209 0.000 1.119 112 R CA 1.140 57.344 56.100 0.172 0.000 0.970 112 R CB -0.359 30.053 30.300 0.187 0.000 0.864 112 R HN 0.524 nan 8.270 nan 0.000 0.440 113 W N 1.470 122.856 121.300 0.143 0.000 2.409 113 W HA -0.044 4.615 4.660 -0.001 0.000 0.299 113 W C 1.546 178.137 176.519 0.120 0.000 1.203 113 W CA 1.045 58.494 57.345 0.173 0.000 1.298 113 W CB -0.201 29.408 29.460 0.248 0.000 1.127 113 W HN -0.073 nan 8.180 nan 0.000 0.528 114 L N 0.298 121.625 121.223 0.175 0.000 2.187 114 L HA -0.243 4.096 4.340 -0.000 0.000 0.213 114 L C 2.115 178.914 176.870 -0.118 0.000 1.100 114 L CA 1.429 56.267 54.840 -0.004 0.000 0.765 114 L CB -0.714 41.412 42.059 0.111 0.000 0.904 114 L HN 0.080 nan 8.230 nan 0.000 0.437 115 Q N -0.328 119.434 119.800 -0.063 0.000 2.360 115 Q HA -0.005 4.334 4.340 -0.000 0.000 0.202 115 Q C -0.190 175.748 176.000 -0.104 0.000 0.915 115 Q CA -0.073 55.691 55.803 -0.065 0.000 0.943 115 Q CB 0.394 29.125 28.738 -0.011 0.000 1.064 115 Q HN 0.328 nan 8.270 nan 0.000 0.511 116 E N 0.759 120.843 120.200 -0.194 0.000 2.476 116 E HA -0.206 4.144 4.350 -0.000 0.000 0.251 116 E C -1.001 175.558 176.600 -0.068 0.000 1.130 116 E CA 0.314 56.601 56.400 -0.190 0.000 0.736 116 E CB -1.121 28.480 29.700 -0.166 0.000 1.298 116 E HN 0.486 nan 8.360 nan 0.000 0.400 117 E N 0.560 120.749 120.200 -0.019 0.000 2.354 117 E HA 0.040 4.390 4.350 -0.000 0.000 0.269 117 E C -1.141 175.484 176.600 0.042 0.000 1.036 117 E CA -1.395 55.017 56.400 0.021 0.000 0.876 117 E CB 0.652 30.378 29.700 0.044 0.000 1.009 117 E HN 0.066 nan 8.360 nan 0.000 0.416 118 P HA -0.136 nan 4.420 nan 0.000 0.220 118 P C 1.032 178.361 177.300 0.047 0.000 1.148 118 P CA 0.921 64.044 63.100 0.038 0.000 0.803 118 P CB 0.204 31.919 31.700 0.025 0.000 0.782 119 G N -0.257 108.577 108.800 0.057 0.000 2.848 119 G HA2 0.193 4.153 3.960 -0.000 0.000 0.208 119 G HA3 0.193 4.153 3.960 -0.000 0.000 0.208 119 G C 0.780 175.744 174.900 0.106 0.000 1.152 119 G CA 0.329 45.469 45.100 0.067 0.000 0.789 119 G HN 0.511 nan 8.290 nan 0.000 0.531 120 A N -0.135 122.770 122.820 0.143 0.000 2.313 120 A HA 0.587 4.907 4.320 -0.000 0.000 0.261 120 A C -0.365 177.360 177.584 0.235 0.000 1.090 120 A CA -0.757 51.427 52.037 0.244 0.000 0.807 120 A CB 0.404 19.605 19.000 0.335 0.000 1.055 120 A HN 0.231 nan 8.150 nan 0.000 0.492 121 F N 1.228 121.260 119.950 0.136 0.000 2.572 121 F HA 0.211 4.737 4.527 -0.001 0.000 0.370 121 F C 0.686 176.442 175.800 -0.073 0.000 1.103 121 F CA 0.157 58.110 58.000 -0.078 0.000 1.286 121 F CB 0.377 39.220 39.000 -0.261 0.000 1.105 121 F HN 0.645 nan 8.300 nan 0.000 0.583 122 N N 5.440 123.674 118.700 -0.776 0.000 2.420 122 N HA 0.089 4.829 4.740 -0.000 0.000 0.249 122 N C -0.683 174.568 175.510 -0.433 0.000 1.033 122 N CA -0.358 52.468 53.050 -0.372 0.000 0.944 122 N CB 0.197 38.487 38.487 -0.328 0.000 1.113 122 N HN 0.667 nan 8.380 nan 0.000 0.502 123 W N 2.012 123.419 121.300 0.178 0.000 3.239 123 W HA 0.137 4.797 4.660 -0.000 0.000 0.348 123 W C 2.025 178.658 176.519 0.191 0.000 1.183 123 W CA -0.239 57.237 57.345 0.217 0.000 1.819 123 W CB 0.066 29.558 29.460 0.055 0.000 1.091 123 W HN 0.679 nan 8.180 nan 0.000 0.629 124 S N 0.301 116.102 115.700 0.167 0.000 2.387 124 S HA -0.283 4.186 4.470 -0.000 0.000 0.230 124 S C 1.864 176.312 174.600 -0.253 0.000 1.035 124 S CA 1.245 59.299 58.200 -0.245 0.000 1.014 124 S CB -0.399 62.316 63.200 -0.808 0.000 0.836 124 S HN 0.110 nan 8.310 nan 0.000 0.466 125 M N 0.240 119.775 119.600 -0.108 0.000 2.159 125 M HA -0.018 4.462 4.480 -0.000 0.000 0.263 125 M C 2.061 178.353 176.300 -0.014 0.000 1.063 125 M CA 1.422 56.652 55.300 -0.116 0.000 1.110 125 M CB -1.527 30.986 32.600 -0.145 0.000 1.374 125 M HN 0.375 nan 8.290 nan 0.000 0.411 126 Y N 0.574 120.964 120.300 0.150 0.000 2.220 126 Y HA -0.098 4.452 4.550 -0.001 0.000 0.291 126 Y C 2.823 178.846 175.900 0.206 0.000 1.129 126 Y CA 1.496 59.737 58.100 0.235 0.000 1.161 126 Y CB -0.929 37.769 38.460 0.395 0.000 0.997 126 Y HN 0.235 nan 8.280 nan 0.000 0.522 127 S N -0.021 115.890 115.700 0.351 0.000 2.359 127 S HA -0.276 4.194 4.470 -0.000 0.000 0.224 127 S C 1.891 176.640 174.600 0.247 0.000 1.035 127 S CA 1.685 60.069 58.200 0.305 0.000 1.018 127 S CB -0.454 62.993 63.200 0.412 0.000 0.876 127 S HN 0.535 nan 8.310 nan 0.000 0.448 128 Q N -0.082 119.796 119.800 0.130 0.000 2.050 128 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 128 Q C 2.118 178.178 176.000 0.099 0.000 0.980 128 Q CA 1.644 57.508 55.803 0.102 0.000 0.840 128 Q CB -0.286 28.405 28.738 -0.078 0.000 0.898 128 Q HN 0.616 nan 8.270 nan 0.000 0.424 129 H N 0.268 119.349 119.070 0.018 0.000 2.387 129 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 129 H C 1.888 177.242 175.328 0.043 0.000 1.090 129 H CA 1.603 57.654 56.048 0.006 0.000 1.332 129 H CB -0.061 29.671 29.762 -0.050 0.000 1.386 129 H HN 0.306 nan 8.280 nan 0.000 0.516 130 A N -0.425 122.476 122.820 0.136 0.000 1.877 130 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 130 A C 2.727 180.333 177.584 0.036 0.000 1.186 130 A CA 1.500 53.592 52.037 0.091 0.000 0.620 130 A CB -1.221 17.856 19.000 0.129 0.000 0.822 130 A HN 0.626 nan 8.150 nan 0.000 0.443 131 C N -1.251 118.091 119.300 0.070 0.000 2.413 131 C HA -0.103 4.356 4.460 -0.000 0.000 0.276 131 C C 2.565 177.558 174.990 0.004 0.000 1.248 131 C CA 1.200 60.254 59.018 0.059 0.000 1.742 131 C CB -1.496 26.317 27.740 0.121 0.000 2.017 131 C HN 0.703 nan 8.230 nan 0.000 0.481 132 L N 2.093 123.290 121.223 -0.042 0.000 2.042 132 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 132 L C 2.202 178.997 176.870 -0.125 0.000 1.076 132 L CA 2.205 56.983 54.840 -0.103 0.000 0.749 132 L CB -0.674 41.261 42.059 -0.206 0.000 0.893 132 L HN 0.557 nan 8.230 nan 0.000 0.432 133 I N -4.254 116.219 120.570 -0.161 0.000 3.030 133 I HA -0.036 4.134 4.170 -0.000 0.000 0.270 133 I C 1.879 177.969 176.117 -0.045 0.000 1.211 133 I CA 0.784 62.017 61.300 -0.110 0.000 1.479 133 I CB -0.640 37.290 38.000 -0.116 0.000 1.105 133 I HN 0.236 nan 8.210 nan 0.000 0.447 134 E N 1.965 122.151 120.200 -0.024 0.000 2.268 134 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 134 E C 1.461 178.061 176.600 0.000 0.000 0.995 134 E CA 0.677 57.079 56.400 0.002 0.000 0.836 134 E CB -0.205 29.505 29.700 0.015 0.000 0.763 134 E HN 0.760 nan 8.360 nan 0.000 0.491 135 G N 1.743 110.538 108.800 -0.009 0.000 2.305 135 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.287 135 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.287 135 G C 0.457 175.357 174.900 -0.001 0.000 1.036 135 G CA 0.905 46.002 45.100 -0.005 0.000 0.887 135 G HN 0.269 nan 8.290 nan 0.000 0.505 136 K N -0.567 119.833 120.400 -0.000 0.000 2.387 136 K HA 0.428 4.748 4.320 -0.000 0.000 0.203 136 K C 1.754 178.352 176.600 -0.003 0.000 1.030 136 K CA 0.126 56.411 56.287 -0.003 0.000 1.099 136 K CB 0.690 33.184 32.500 -0.009 0.000 0.863 136 K HN 1.174 nan 8.250 nan 0.000 0.529 137 G N 2.484 111.286 108.800 0.003 0.000 2.203 137 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.263 137 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.263 137 G C -0.206 174.699 174.900 0.008 0.000 1.012 137 G CA 0.466 45.569 45.100 0.006 0.000 0.749 137 G HN 0.478 nan 8.290 nan 0.000 0.512 138 E N 0.126 120.333 120.200 0.012 0.000 2.338 138 E HA 0.415 4.765 4.350 -0.000 0.000 0.272 138 E C 1.321 177.944 176.600 0.037 0.000 1.029 138 E CA -0.330 56.078 56.400 0.012 0.000 0.872 138 E CB 0.361 30.068 29.700 0.012 0.000 1.015 138 E HN 0.654 nan 8.360 nan 0.000 0.417 139 C N 5.466 124.772 119.300 0.009 0.000 2.466 139 C HA 0.328 4.788 4.460 -0.000 0.000 0.379 139 C C 1.854 176.867 174.990 0.038 0.000 1.251 139 C CA -0.792 58.230 59.018 0.006 0.000 2.263 139 C CB -0.310 27.369 27.740 -0.101 0.000 2.511 139 C HN 1.081 nan 8.230 nan 0.000 0.573 140 W N 1.788 123.117 121.300 0.048 0.000 2.350 140 W HA -0.114 4.546 4.660 -0.000 0.000 0.289 140 W C 1.356 177.925 176.519 0.084 0.000 1.215 140 W CA 1.427 58.819 57.345 0.077 0.000 1.236 140 W CB -1.154 28.367 29.460 0.102 0.000 1.130 140 W HN 0.781 nan 8.180 nan 0.000 0.541 141 Q N 1.076 120.510 119.800 -0.611 0.000 2.167 141 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 141 Q C 1.753 177.643 176.000 -0.184 0.000 0.970 141 Q CA 2.126 57.597 55.803 -0.555 0.000 0.855 141 Q CB -0.489 27.771 28.738 -0.797 0.000 0.911 141 Q HN 0.159 nan 8.270 nan 0.000 0.438 142 D N 0.187 120.507 120.400 -0.134 0.000 2.117 142 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 142 D C 1.597 177.900 176.300 0.005 0.000 0.982 142 D CA 1.005 54.967 54.000 -0.063 0.000 0.828 142 D CB -0.073 40.693 40.800 -0.058 0.000 0.967 142 D HN 0.190 nan 8.370 nan 0.000 0.464 143 K N 0.940 121.377 120.400 0.062 0.000 2.057 143 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 143 K C 1.816 178.510 176.600 0.156 0.000 1.049 143 K CA 1.183 57.531 56.287 0.101 0.000 0.931 143 K CB 0.130 32.715 32.500 0.142 0.000 0.714 143 K HN 0.084 nan 8.250 nan 0.000 0.440 144 E N 0.113 120.455 120.200 0.237 0.000 2.110 144 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 144 E C 2.218 178.909 176.600 0.152 0.000 0.988 144 E CA 0.869 57.465 56.400 0.326 0.000 0.804 144 E CB -0.073 29.887 29.700 0.434 0.000 0.745 144 E HN 0.289 nan 8.360 nan 0.000 0.458 145 R N 1.219 121.748 120.500 0.048 0.000 2.081 145 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 145 R C 2.405 178.710 176.300 0.008 0.000 1.131 145 R CA 1.695 57.787 56.100 -0.014 0.000 0.960 145 R CB -0.056 30.216 30.300 -0.047 0.000 0.856 145 R HN 0.150 nan 8.270 nan 0.000 0.436 146 Q N 0.189 120.004 119.800 0.024 0.000 2.079 146 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 146 Q C 2.064 178.090 176.000 0.043 0.000 0.974 146 Q CA 1.361 57.174 55.803 0.017 0.000 0.840 146 Q CB -0.076 28.661 28.738 -0.002 0.000 0.898 146 Q HN 0.321 nan 8.270 nan 0.000 0.430 147 L N 1.093 122.374 121.223 0.096 0.000 2.017 147 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 147 L C 2.186 179.148 176.870 0.152 0.000 1.073 147 L CA 1.833 56.751 54.840 0.130 0.000 0.745 147 L CB -0.488 41.702 42.059 0.219 0.000 0.894 147 L HN 0.138 nan 8.230 nan 0.000 0.432 148 R N -0.568 120.026 120.500 0.157 0.000 2.096 148 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 148 R C 2.174 178.496 176.300 0.037 0.000 1.127 148 R CA 1.243 57.389 56.100 0.078 0.000 0.968 148 R CB -0.610 29.637 30.300 -0.089 0.000 0.861 148 R HN 0.545 nan 8.270 nan 0.000 0.440 149 A N 1.112 123.945 122.820 0.022 0.000 1.897 149 A HA -0.097 4.222 4.320 -0.000 0.000 0.215 149 A C 1.982 179.578 177.584 0.019 0.000 1.181 149 A CA 0.896 52.938 52.037 0.009 0.000 0.620 149 A CB -0.185 18.813 19.000 -0.003 0.000 0.821 149 A HN 0.186 nan 8.150 nan 0.000 0.443 150 R N -0.701 119.817 120.500 0.029 0.000 2.276 150 R HA 0.091 4.431 4.340 -0.000 0.000 0.203 150 R C -0.248 176.072 176.300 0.033 0.000 1.017 150 R CA 0.122 56.240 56.100 0.031 0.000 1.010 150 R CB -0.096 30.222 30.300 0.031 0.000 0.900 150 R HN 0.268 nan 8.270 nan 0.000 0.469 151 V N 2.941 122.880 119.914 0.042 0.000 2.370 151 V HA 0.004 4.124 4.120 -0.000 0.000 0.257 151 V C 0.808 176.920 176.094 0.029 0.000 1.064 151 V CA 0.393 62.714 62.300 0.035 0.000 0.975 151 V CB 1.011 32.873 31.823 0.063 0.000 1.067 151 V HN 0.116 nan 8.190 nan 0.000 0.485 152 K N 4.869 125.280 120.400 0.019 0.000 2.365 152 K HA 0.122 4.442 4.320 -0.000 0.000 0.197 152 K C 0.715 177.321 176.600 0.011 0.000 1.042 152 K CA 0.540 56.836 56.287 0.015 0.000 0.987 152 K CB 0.087 32.596 32.500 0.014 0.000 0.779 152 K HN 0.805 nan 8.250 nan 0.000 0.484 153 R N -1.855 118.651 120.500 0.008 0.000 2.687 153 R HA 0.392 4.732 4.340 -0.000 0.000 0.265 153 R C -1.528 174.772 176.300 0.001 0.000 1.048 153 R CA -0.728 55.374 56.100 0.005 0.000 0.884 153 R CB 0.951 31.250 30.300 -0.001 0.000 1.258 153 R HN -0.240 nan 8.270 nan 0.000 0.469 154 V N 3.443 123.358 119.914 0.002 0.000 2.349 154 V HA 0.433 4.552 4.120 -0.000 0.000 0.284 154 V C -0.292 175.795 176.094 -0.011 0.000 1.014 154 V CA -0.584 61.714 62.300 -0.003 0.000 0.826 154 V CB 1.246 33.077 31.823 0.013 0.000 1.009 154 V HN 0.535 nan 8.190 nan 0.000 0.431 155 L N 6.023 127.234 121.223 -0.021 0.000 2.313 155 L HA 0.668 5.008 4.340 -0.000 0.000 0.268 155 L C -2.566 174.283 176.870 -0.034 0.000 1.010 155 L CA -2.211 52.613 54.840 -0.025 0.000 0.814 155 L CB 2.415 44.460 42.059 -0.024 0.000 1.304 155 L HN 0.351 nan 8.230 nan 0.000 0.441 156 P HA 0.401 nan 4.420 nan 0.000 0.278 156 P C -1.094 176.188 177.300 -0.030 0.000 1.238 156 P CA -0.101 62.966 63.100 -0.055 0.000 0.794 156 P CB 1.183 32.839 31.700 -0.073 0.000 0.955 157 I N 1.457 122.025 120.570 -0.003 0.000 2.913 157 I HA 0.482 4.652 4.170 -0.000 0.000 0.302 157 I C -1.831 174.348 176.117 0.104 0.000 1.246 157 I CA -0.665 60.647 61.300 0.019 0.000 1.010 157 I CB 2.619 40.609 38.000 -0.018 0.000 1.259 157 I HN 0.200 nan 8.210 nan 0.000 0.434 158 D N 4.644 125.082 120.400 0.062 0.000 2.478 158 D HA 0.206 4.846 4.640 -0.000 0.000 0.240 158 D C 0.452 176.718 176.300 -0.057 0.000 1.364 158 D CA -0.392 53.642 54.000 0.056 0.000 0.987 158 D CB 1.850 42.748 40.800 0.164 0.000 1.328 158 D HN 0.319 nan 8.370 nan 0.000 0.584 159 V N 2.173 121.973 119.914 -0.191 0.000 3.078 159 V HA -0.048 4.072 4.120 -0.000 0.000 0.265 159 V C 1.384 177.473 176.094 -0.010 0.000 1.122 159 V CA 1.082 63.286 62.300 -0.159 0.000 1.141 159 V CB -0.733 30.931 31.823 -0.264 0.000 0.735 159 V HN 0.522 nan 8.190 nan 0.000 0.498 160 H N -0.151 118.974 119.070 0.092 0.000 2.535 160 H HA 0.245 4.801 4.556 -0.000 0.000 0.273 160 H C 0.906 176.234 175.328 0.001 0.000 0.983 160 H CA 0.429 56.568 56.048 0.152 0.000 1.238 160 H CB 0.119 29.913 29.762 0.053 0.000 1.412 160 H HN 0.528 nan 8.280 nan 0.000 0.562 161 Q N 0.684 120.466 119.800 -0.030 0.000 2.306 161 Q HA 0.114 4.453 4.340 -0.000 0.000 0.241 161 Q C -1.627 174.044 176.000 -0.548 0.000 0.948 161 Q CA -1.901 53.785 55.803 -0.194 0.000 0.886 161 Q CB 0.668 29.358 28.738 -0.079 0.000 1.227 161 Q HN 0.103 nan 8.270 nan 0.000 0.457 162 P HA -0.086 nan 4.420 nan 0.000 0.223 162 P C -0.350 176.818 177.300 -0.220 0.000 1.151 162 P CA 1.258 64.068 63.100 -0.483 0.000 0.787 162 P CB 0.447 32.016 31.700 -0.219 0.000 0.788 163 Q N -0.969 118.738 119.800 -0.154 0.000 2.607 163 Q HA 0.205 4.544 4.340 -0.000 0.000 0.247 163 Q C -2.065 173.896 176.000 -0.065 0.000 1.033 163 Q CA -1.871 53.887 55.803 -0.075 0.000 0.769 163 Q CB 1.188 29.895 28.738 -0.051 0.000 1.169 163 Q HN 0.090 nan 8.270 nan 0.000 0.508 164 P HA -0.205 nan 4.420 nan 0.000 0.217 164 P C 0.678 177.964 177.300 -0.022 0.000 1.148 164 P CA 1.319 64.398 63.100 -0.034 0.000 0.834 164 P CB 0.314 32.002 31.700 -0.021 0.000 0.783 165 L N -3.065 118.144 121.223 -0.023 0.000 2.592 165 L HA 0.298 4.638 4.340 -0.000 0.000 0.227 165 L C 1.221 178.080 176.870 -0.018 0.000 1.127 165 L CA 0.148 54.977 54.840 -0.019 0.000 0.884 165 L CB -0.788 41.259 42.059 -0.020 0.000 1.065 165 L HN 0.111 nan 8.230 nan 0.000 0.457 166 G N 0.247 109.034 108.800 -0.020 0.000 2.660 166 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.247 166 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.247 166 G C -0.577 174.312 174.900 -0.018 0.000 1.328 166 G CA -0.489 44.599 45.100 -0.018 0.000 0.884 166 G HN 0.317 nan 8.290 nan 0.000 0.531 167 A N -0.600 122.211 122.820 -0.016 0.000 2.301 167 A HA 0.846 5.166 4.320 -0.000 0.000 0.312 167 A C 1.550 179.127 177.584 -0.011 0.000 1.182 167 A CA 1.224 53.253 52.037 -0.014 0.000 0.826 167 A CB 0.662 19.654 19.000 -0.013 0.000 1.134 167 A HN 2.881 nan 8.150 nan 0.000 0.501 168 G N 2.042 110.836 108.800 -0.010 0.000 2.350 168 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.298 168 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.298 168 G C 0.446 175.342 174.900 -0.008 0.000 1.037 168 G CA 0.675 45.770 45.100 -0.008 0.000 1.074 168 G HN 2.071 nan 8.290 nan 0.000 0.511 169 S N -0.518 115.177 115.700 -0.010 0.000 2.593 169 S HA 0.605 5.074 4.470 -0.000 0.000 0.269 169 S C -0.198 174.397 174.600 -0.008 0.000 1.334 169 S CA -0.421 57.773 58.200 -0.010 0.000 1.015 169 S CB 1.683 64.875 63.200 -0.013 0.000 0.912 169 S HN 0.063 nan 8.310 nan 0.000 0.541 170 P HA 0.124 nan 4.420 nan 0.000 0.216 170 P C 0.343 177.641 177.300 -0.003 0.000 1.153 170 P CA 1.169 64.266 63.100 -0.005 0.000 0.848 170 P CB -0.438 31.259 31.700 -0.005 0.000 0.787 171 A N 1.266 124.083 122.820 -0.006 0.000 2.583 171 A HA 0.056 4.375 4.320 -0.000 0.000 0.249 171 A C -1.983 175.601 177.584 -0.001 0.000 1.035 171 A CA -0.422 51.612 52.037 -0.006 0.000 0.777 171 A CB -1.276 17.716 19.000 -0.012 0.000 0.942 171 A HN 0.133 nan 8.150 nan 0.000 0.516 172 P HA 0.250 nan 4.420 nan 0.000 0.264 172 P C -0.780 176.527 177.300 0.010 0.000 1.229 172 P CA 0.552 63.659 63.100 0.011 0.000 0.780 172 P CB 0.268 31.980 31.700 0.021 0.000 0.808 173 L N 6.075 127.303 121.223 0.008 0.000 2.346 173 L HA 0.563 4.902 4.340 -0.000 0.000 0.274 173 L C -1.878 174.998 176.870 0.010 0.000 1.007 173 L CA -2.117 52.727 54.840 0.007 0.000 0.818 173 L CB 1.462 43.521 42.059 0.000 0.000 1.284 173 L HN 0.221 nan 8.230 nan 0.000 0.424 174 P HA 0.404 nan 4.420 nan 0.000 0.284 174 P C -0.772 176.541 177.300 0.022 0.000 1.253 174 P CA -0.466 62.640 63.100 0.011 0.000 0.800 174 P CB 1.112 32.816 31.700 0.008 0.000 0.961 175 A N 1.640 124.470 122.820 0.017 0.000 2.386 175 A HA 0.132 4.451 4.320 -0.000 0.000 0.248 175 A C 0.882 178.495 177.584 0.049 0.000 1.082 175 A CA -0.235 51.815 52.037 0.021 0.000 0.789 175 A CB 0.074 19.066 19.000 -0.013 0.000 1.025 175 A HN 0.607 nan 8.150 nan 0.000 0.490 176 D N 0.088 120.544 120.400 0.093 0.000 2.323 176 D HA 0.302 4.942 4.640 -0.000 0.000 0.209 176 D C 0.559 176.961 176.300 0.171 0.000 0.973 176 D CA 1.634 55.738 54.000 0.173 0.000 0.874 176 D CB 0.275 41.266 40.800 0.319 0.000 0.930 176 D HN 0.703 nan 8.370 nan 0.000 0.521 177 A N 0.080 122.910 122.820 0.018 0.000 2.612 177 A HA 0.663 4.983 4.320 -0.000 0.000 0.293 177 A C -1.691 175.825 177.584 -0.114 0.000 1.075 177 A CA -0.619 51.399 52.037 -0.031 0.000 0.680 177 A CB 1.183 20.088 19.000 -0.158 0.000 1.279 177 A HN 0.037 nan 8.150 nan 0.000 0.411 178 L N 0.736 121.932 121.223 -0.045 0.000 2.401 178 L HA 0.753 5.093 4.340 -0.000 0.000 0.266 178 L C -1.051 175.788 176.870 -0.051 0.000 0.991 178 L CA -1.053 53.753 54.840 -0.056 0.000 0.818 178 L CB 2.173 44.229 42.059 -0.005 0.000 1.321 178 L HN 0.500 nan 8.230 nan 0.000 0.413 179 V N 0.996 120.863 119.914 -0.078 0.000 2.735 179 V HA 0.690 4.810 4.120 -0.000 0.000 0.310 179 V C -0.544 175.500 176.094 -0.083 0.000 1.061 179 V CA -0.489 61.772 62.300 -0.065 0.000 0.913 179 V CB 2.102 33.875 31.823 -0.083 0.000 1.005 179 V HN 0.766 nan 8.190 nan 0.000 0.428 180 S N 2.334 117.987 115.700 -0.078 0.000 2.626 180 S HA 0.760 5.230 4.470 -0.000 0.000 0.275 180 S C -0.976 173.561 174.600 -0.105 0.000 1.175 180 S CA 0.112 58.258 58.200 -0.089 0.000 0.982 180 S CB 1.214 64.364 63.200 -0.083 0.000 1.093 180 S HN 1.356 nan 8.310 nan 0.000 0.472 181 A N 3.216 125.977 122.820 -0.099 0.000 2.330 181 A HA 0.794 5.113 4.320 -0.000 0.000 0.313 181 A C -0.097 177.498 177.584 0.019 0.000 1.124 181 A CA -0.598 51.341 52.037 -0.163 0.000 0.774 181 A CB -0.203 18.771 19.000 -0.043 0.000 1.198 181 A HN 1.467 nan 8.150 nan 0.000 0.465 182 F N 0.446 120.407 119.950 0.018 0.000 3.048 182 F HA -0.304 4.223 4.527 -0.000 0.000 0.269 182 F C 1.454 177.266 175.800 0.021 0.000 0.960 182 F CA 0.791 58.810 58.000 0.031 0.000 0.909 182 F CB -1.778 37.259 39.000 0.062 0.000 0.837 182 F HN 0.693 nan 8.300 nan 0.000 0.768 183 C N -0.145 119.221 119.300 0.110 0.000 2.992 183 C HA 0.162 4.622 4.460 -0.000 0.000 0.277 183 C C 2.618 177.626 174.990 0.029 0.000 1.564 183 C CA 0.843 59.876 59.018 0.024 0.000 1.722 183 C CB -1.038 26.665 27.740 -0.061 0.000 1.895 183 C HN 0.536 nan 8.230 nan 0.000 0.701 184 L N 2.336 123.554 121.223 -0.009 0.000 1.991 184 L HA -0.198 4.142 4.340 -0.000 0.000 0.221 184 L C 2.823 179.833 176.870 0.234 0.000 1.079 184 L CA 2.628 57.439 54.840 -0.049 0.000 0.778 184 L CB -1.262 40.560 42.059 -0.396 0.000 0.893 184 L HN 0.620 nan 8.230 nan 0.000 0.437 185 E N 1.012 121.500 120.200 0.479 0.000 2.268 185 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 185 E C 1.821 178.620 176.600 0.331 0.000 0.995 185 E CA 1.395 58.093 56.400 0.496 0.000 0.836 185 E CB -0.126 29.834 29.700 0.432 0.000 0.763 185 E HN 0.487 nan 8.360 nan 0.000 0.491 186 A N 1.295 124.287 122.820 0.286 0.000 2.218 186 A HA 0.166 4.486 4.320 -0.000 0.000 0.209 186 A C 1.965 179.767 177.584 0.363 0.000 1.168 186 A CA 0.692 52.922 52.037 0.321 0.000 0.804 186 A CB 0.062 19.223 19.000 0.267 0.000 0.834 186 A HN 0.276 nan 8.150 nan 0.000 0.482 187 V N -4.560 115.496 119.914 0.236 0.000 3.398 187 V HA 0.365 4.484 4.120 -0.000 0.000 0.298 187 V C 0.115 176.387 176.094 0.297 0.000 1.496 187 V CA 0.118 62.539 62.300 0.201 0.000 1.044 187 V CB 0.063 31.826 31.823 -0.100 0.000 0.880 187 V HN 0.114 nan 8.190 nan 0.000 0.443 188 S N 3.793 119.666 115.700 0.289 0.000 2.438 188 S HA 0.502 4.972 4.470 -0.000 0.000 0.316 188 S C -1.496 173.230 174.600 0.210 0.000 1.084 188 S CA -0.661 57.717 58.200 0.297 0.000 1.107 188 S CB 1.836 65.240 63.200 0.340 0.000 0.981 188 S HN 0.417 nan 8.310 nan 0.000 0.466 189 P HA -0.087 nan 4.420 nan 0.000 0.218 189 P C -0.149 177.207 177.300 0.093 0.000 1.148 189 P CA 1.359 64.518 63.100 0.098 0.000 0.822 189 P CB -0.148 31.580 31.700 0.046 0.000 0.784 190 D N -3.101 117.358 120.400 0.099 0.000 2.615 190 D HA 0.086 4.725 4.640 -0.000 0.000 0.267 190 D C 0.615 176.976 176.300 0.102 0.000 1.236 190 D CA -0.904 53.143 54.000 0.078 0.000 0.839 190 D CB 0.085 40.915 40.800 0.051 0.000 1.380 190 D HN -0.265 nan 8.370 nan 0.000 0.433 191 L N 0.677 121.932 121.223 0.053 0.000 2.129 191 L HA 0.010 4.350 4.340 -0.000 0.000 0.212 191 L C 1.996 178.936 176.870 0.117 0.000 1.087 191 L CA 2.610 57.476 54.840 0.043 0.000 0.757 191 L CB -0.971 41.069 42.059 -0.033 0.000 0.896 191 L HN 0.670 nan 8.230 nan 0.000 0.434 192 A N -2.194 120.676 122.820 0.084 0.000 1.968 192 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 192 A C 2.488 180.123 177.584 0.085 0.000 1.169 192 A CA 1.464 53.545 52.037 0.073 0.000 0.638 192 A CB -0.737 18.288 19.000 0.042 0.000 0.812 192 A HN 0.484 nan 8.150 nan 0.000 0.446 193 S N -1.503 114.261 115.700 0.106 0.000 2.371 193 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 193 S C 1.713 176.407 174.600 0.156 0.000 1.029 193 S CA 1.228 59.494 58.200 0.111 0.000 0.978 193 S CB -0.521 62.738 63.200 0.099 0.000 0.833 193 S HN 0.553 nan 8.310 nan 0.000 0.466 194 F N 2.446 122.422 119.950 0.044 0.000 2.043 194 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 194 F C 2.528 178.317 175.800 -0.018 0.000 1.121 194 F CA 2.490 60.508 58.000 0.029 0.000 1.199 194 F CB -0.869 38.145 39.000 0.024 0.000 0.968 194 F HN 0.260 nan 8.300 nan 0.000 0.478 195 Q N 0.768 120.715 119.800 0.245 0.000 2.077 195 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 195 Q C 2.287 178.234 176.000 -0.088 0.000 0.989 195 Q CA 2.226 58.085 55.803 0.093 0.000 0.853 195 Q CB -0.361 28.438 28.738 0.103 0.000 0.907 195 Q HN 0.431 nan 8.270 nan 0.000 0.418 196 R N -0.608 119.819 120.500 -0.122 0.000 2.081 196 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 196 R C 2.303 178.178 176.300 -0.709 0.000 1.131 196 R CA 1.097 56.993 56.100 -0.339 0.000 0.960 196 R CB -0.553 29.620 30.300 -0.211 0.000 0.856 196 R HN 0.369 nan 8.270 nan 0.000 0.436 197 A N 1.436 124.019 122.820 -0.395 0.000 1.902 197 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 197 A C 2.087 179.492 177.584 -0.298 0.000 1.181 197 A CA 1.107 52.959 52.037 -0.308 0.000 0.623 197 A CB -0.486 18.389 19.000 -0.209 0.000 0.818 197 A HN 0.221 nan 8.150 nan 0.000 0.443 198 L N 0.325 121.347 121.223 -0.334 0.000 2.042 198 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 198 L C 1.557 178.371 176.870 -0.092 0.000 1.076 198 L CA 2.463 57.161 54.840 -0.236 0.000 0.749 198 L CB -0.788 41.118 42.059 -0.255 0.000 0.893 198 L HN 0.374 nan 8.230 nan 0.000 0.432 199 D N -1.480 118.837 120.400 -0.138 0.000 2.144 199 D HA -0.181 4.458 4.640 -0.000 0.000 0.200 199 D C 1.957 178.274 176.300 0.029 0.000 0.978 199 D CA 1.557 55.525 54.000 -0.054 0.000 0.833 199 D CB -0.184 40.568 40.800 -0.079 0.000 0.961 199 D HN 0.607 nan 8.370 nan 0.000 0.470 200 H N 0.786 119.847 119.070 -0.014 0.000 2.299 200 H HA -0.037 4.518 4.556 -0.001 0.000 0.302 200 H C 2.472 177.786 175.328 -0.024 0.000 1.078 200 H CA 1.075 57.112 56.048 -0.019 0.000 1.323 200 H CB -0.069 29.678 29.762 -0.025 0.000 1.381 200 H HN 0.188 nan 8.280 nan 0.000 0.498 201 I N -0.806 119.816 120.570 0.088 0.000 2.493 201 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 201 I C 1.702 177.852 176.117 0.054 0.000 1.160 201 I CA 1.326 62.648 61.300 0.037 0.000 1.445 201 I CB -0.388 37.604 38.000 -0.013 0.000 1.086 201 I HN 0.042 nan 8.210 nan 0.000 0.433 202 T N 1.296 115.897 114.554 0.078 0.000 2.929 202 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 202 T C 1.873 176.581 174.700 0.014 0.000 1.085 202 T CA 2.008 64.157 62.100 0.082 0.000 1.125 202 T CB -0.597 68.320 68.868 0.082 0.000 0.874 202 T HN 0.715 nan 8.240 nan 0.000 0.494 203 T N 0.319 114.887 114.554 0.024 0.000 3.113 203 T HA 0.138 4.488 4.350 -0.000 0.000 0.263 203 T C 1.665 176.366 174.700 0.002 0.000 1.143 203 T CA 0.484 62.589 62.100 0.007 0.000 1.090 203 T CB -0.464 68.416 68.868 0.020 0.000 0.922 203 T HN 0.338 nan 8.240 nan 0.000 0.521 204 L N -0.578 120.651 121.223 0.010 0.000 2.529 204 L HA 0.429 4.769 4.340 -0.000 0.000 0.223 204 L C 0.595 177.468 176.870 0.005 0.000 1.113 204 L CA -0.283 54.559 54.840 0.004 0.000 0.861 204 L CB 0.004 42.064 42.059 0.002 0.000 1.012 204 L HN 0.251 nan 8.230 nan 0.000 0.461 205 L N 1.505 122.733 121.223 0.009 0.000 2.292 205 L HA 0.309 4.648 4.340 -0.000 0.000 0.284 205 L C 0.633 177.495 176.870 -0.013 0.000 1.065 205 L CA -0.328 54.519 54.840 0.012 0.000 0.806 205 L CB 0.919 43.003 42.059 0.042 0.000 1.175 205 L HN 0.170 nan 8.230 nan 0.000 0.431 206 R N 4.544 125.044 120.500 0.001 0.000 2.679 206 R HA 0.425 4.764 4.340 -0.000 0.000 0.269 206 R C -2.403 173.874 176.300 -0.038 0.000 1.076 206 R CA -1.376 54.718 56.100 -0.009 0.000 1.160 206 R CB -0.440 29.869 30.300 0.016 0.000 1.054 206 R HN 0.428 nan 8.270 nan 0.000 0.507 207 P HA 0.052 nan 4.420 nan 0.000 0.267 207 P C 0.296 177.558 177.300 -0.064 0.000 1.205 207 P CA 1.270 64.327 63.100 -0.073 0.000 0.765 207 P CB 1.026 32.691 31.700 -0.057 0.000 0.828 208 G N 2.090 110.830 108.800 -0.099 0.000 2.217 208 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.246 208 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.246 208 G C 0.681 175.479 174.900 -0.169 0.000 0.990 208 G CA -0.177 44.860 45.100 -0.106 0.000 0.627 208 G HN 0.864 nan 8.290 nan 0.000 0.522 209 G N -0.581 108.151 108.800 -0.114 0.000 2.684 209 G HA2 0.499 4.458 3.960 -0.000 0.000 0.255 209 G HA3 0.499 4.458 3.960 -0.000 0.000 0.255 209 G C -0.319 174.460 174.900 -0.201 0.000 1.219 209 G CA -0.162 44.897 45.100 -0.067 0.000 0.901 209 G HN 0.475 nan 8.290 nan 0.000 0.548 210 H N -0.939 118.250 119.070 0.198 0.000 2.524 210 H HA 0.450 5.006 4.556 -0.001 0.000 0.353 210 H C -0.950 174.492 175.328 0.190 0.000 1.136 210 H CA -0.517 55.686 56.048 0.257 0.000 1.193 210 H CB 2.247 32.190 29.762 0.303 0.000 1.558 210 H HN 0.324 nan 8.280 nan 0.000 0.515 211 L N 3.476 124.884 121.223 0.308 0.000 2.356 211 L HA 0.382 4.722 4.340 -0.000 0.000 0.277 211 L C -1.516 175.407 176.870 0.088 0.000 0.996 211 L CA -0.463 54.454 54.840 0.129 0.000 0.822 211 L CB 1.156 43.211 42.059 -0.007 0.000 1.256 211 L HN 0.467 nan 8.230 nan 0.000 0.413 212 L N 6.164 127.412 121.223 0.041 0.000 2.294 212 L HA 0.476 4.816 4.340 -0.000 0.000 0.283 212 L C -0.974 175.920 176.870 0.039 0.000 1.015 212 L CA -0.630 54.246 54.840 0.060 0.000 0.831 212 L CB 1.547 43.665 42.059 0.100 0.000 1.217 212 L HN 0.518 nan 8.230 nan 0.000 0.420 213 L N 5.404 126.622 121.223 -0.008 0.000 2.296 213 L HA 0.612 4.952 4.340 -0.000 0.000 0.286 213 L C -0.525 176.385 176.870 0.067 0.000 1.023 213 L CA 0.021 54.883 54.840 0.036 0.000 0.812 213 L CB 1.380 43.484 42.059 0.075 0.000 1.223 213 L HN 0.372 nan 8.230 nan 0.000 0.421 214 I N 4.202 124.685 120.570 -0.144 0.000 2.569 214 I HA 0.846 5.016 4.170 -0.000 0.000 0.296 214 I C 0.303 175.763 176.117 -1.095 0.000 1.028 214 I CA -0.507 60.487 61.300 -0.509 0.000 1.082 214 I CB 2.021 39.798 38.000 -0.371 0.000 1.264 214 I HN 0.719 nan 8.210 nan 0.000 0.429 215 G N 3.062 110.766 108.800 -1.826 0.000 2.550 215 G HA2 0.662 4.622 3.960 -0.000 0.000 0.293 215 G HA3 0.662 4.622 3.960 -0.000 0.000 0.293 215 G C -1.866 172.691 174.900 -0.573 0.000 1.402 215 G CA -0.554 43.750 45.100 -1.325 0.000 0.784 215 G HN 0.746 nan 8.290 nan 0.000 0.482 216 A N -0.469 122.476 122.820 0.209 0.000 2.327 216 A HA 0.769 5.089 4.320 -0.000 0.000 0.283 216 A C -0.275 177.513 177.584 0.339 0.000 1.127 216 A CA -0.270 51.966 52.037 0.332 0.000 0.810 216 A CB 0.457 19.630 19.000 0.290 0.000 1.066 216 A HN 0.676 nan 8.150 nan 0.000 0.492 217 L N 1.858 123.234 121.223 0.255 0.000 2.313 217 L HA 0.397 4.737 4.340 -0.000 0.000 0.283 217 L C -0.097 176.823 176.870 0.084 0.000 1.013 217 L CA -0.500 54.457 54.840 0.194 0.000 0.816 217 L CB 1.288 43.456 42.059 0.182 0.000 1.236 217 L HN 0.825 nan 8.230 nan 0.000 0.419 218 E N 1.264 121.493 120.200 0.047 0.000 2.297 218 E HA -0.246 4.104 4.350 -0.000 0.000 0.228 218 E C -0.270 176.335 176.600 0.008 0.000 1.213 218 E CA 0.823 57.232 56.400 0.016 0.000 0.712 218 E CB -1.045 28.657 29.700 0.004 0.000 1.202 218 E HN 0.740 nan 8.360 nan 0.000 0.376 219 E N -0.149 120.064 120.200 0.021 0.000 2.195 219 E HA 0.474 4.824 4.350 -0.000 0.000 0.271 219 E C 0.591 177.205 176.600 0.023 0.000 0.923 219 E CA 0.226 56.613 56.400 -0.022 0.000 0.790 219 E CB 1.062 30.752 29.700 -0.016 0.000 1.155 219 E HN 0.053 nan 8.360 nan 0.000 0.402 220 S N 3.667 119.368 115.700 0.001 0.000 2.604 220 S HA 0.234 4.704 4.470 -0.000 0.000 0.235 220 S C -0.154 174.605 174.600 0.265 0.000 1.043 220 S CA -0.748 57.534 58.200 0.137 0.000 0.997 220 S CB 0.096 63.407 63.200 0.185 0.000 0.956 220 S HN 0.631 nan 8.310 nan 0.000 0.535 221 W N 0.407 121.792 121.300 0.142 0.000 3.153 221 W HA 0.669 5.329 4.660 -0.000 0.000 0.316 221 W C -2.104 174.552 176.519 0.228 0.000 1.255 221 W CA -1.582 55.848 57.345 0.142 0.000 1.192 221 W CB 0.215 29.705 29.460 0.050 0.000 1.400 221 W HN 0.171 nan 8.180 nan 0.000 0.568 222 Y N 0.135 120.627 120.300 0.320 0.000 2.638 222 Y HA 0.792 5.342 4.550 -0.000 0.000 0.335 222 Y C -1.896 174.213 175.900 0.350 0.000 1.155 222 Y CA -1.771 56.437 58.100 0.179 0.000 1.046 222 Y CB 1.313 39.805 38.460 0.054 0.000 1.303 222 Y HN 0.392 nan 8.280 nan 0.000 0.460 223 L N 2.507 123.887 121.223 0.262 0.000 2.334 223 L HA 0.880 5.220 4.340 -0.000 0.000 0.276 223 L C -0.262 176.659 176.870 0.086 0.000 1.014 223 L CA -1.207 53.680 54.840 0.079 0.000 0.815 223 L CB 2.140 44.294 42.059 0.157 0.000 1.268 223 L HN 0.946 nan 8.230 nan 0.000 0.428 224 A N 2.260 125.040 122.820 -0.068 0.000 3.308 224 A HA 0.682 5.001 4.320 -0.000 0.000 0.275 224 A C 0.399 177.887 177.584 -0.160 0.000 0.950 224 A CA 0.146 52.109 52.037 -0.123 0.000 0.987 224 A CB 0.134 18.907 19.000 -0.379 0.000 1.146 224 A HN 1.027 nan 8.150 nan 0.000 0.488 225 G N 0.509 109.264 108.800 -0.074 0.000 2.545 225 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.240 225 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.240 225 G C 0.745 175.615 174.900 -0.050 0.000 1.172 225 G CA 0.261 45.326 45.100 -0.057 0.000 0.949 225 G HN 0.317 nan 8.290 nan 0.000 0.574 226 E N 0.968 121.142 120.200 -0.044 0.000 2.023 226 E HA 0.070 4.419 4.350 -0.000 0.000 0.196 226 E C 2.045 178.609 176.600 -0.059 0.000 1.003 226 E CA 1.340 57.715 56.400 -0.041 0.000 0.809 226 E CB -0.970 28.714 29.700 -0.027 0.000 0.755 226 E HN 1.447 nan 8.360 nan 0.000 0.449 227 A N 2.030 124.809 122.820 -0.068 0.000 2.566 227 A HA 0.007 4.327 4.320 -0.000 0.000 0.245 227 A C 0.477 177.974 177.584 -0.145 0.000 1.056 227 A CA 0.357 52.334 52.037 -0.100 0.000 0.757 227 A CB -0.364 18.578 19.000 -0.096 0.000 0.979 227 A HN 0.148 nan 8.150 nan 0.000 0.508 228 R N 3.155 123.571 120.500 -0.141 0.000 2.272 228 R HA 0.529 4.869 4.340 -0.000 0.000 0.323 228 R C -1.399 174.807 176.300 -0.157 0.000 1.002 228 R CA -0.466 55.555 56.100 -0.132 0.000 0.900 228 R CB 0.137 30.360 30.300 -0.128 0.000 1.151 228 R HN 0.572 nan 8.270 nan 0.000 0.507 229 L N 2.292 123.332 121.223 -0.305 0.000 2.399 229 L HA 0.471 4.811 4.340 -0.000 0.000 0.265 229 L C 0.449 177.318 176.870 -0.001 0.000 1.089 229 L CA -0.358 54.323 54.840 -0.265 0.000 0.802 229 L CB 1.828 43.565 42.059 -0.536 0.000 1.180 229 L HN 0.517 nan 8.230 nan 0.000 0.454 230 T N 1.113 115.718 114.554 0.084 0.000 2.882 230 T HA 0.625 4.975 4.350 -0.000 0.000 0.287 230 T C -0.413 174.443 174.700 0.260 0.000 0.992 230 T CA -0.393 61.820 62.100 0.187 0.000 1.076 230 T CB 1.250 70.198 68.868 0.134 0.000 0.961 230 T HN 0.265 nan 8.240 nan 0.000 0.490 231 V N 2.914 122.986 119.914 0.263 0.000 2.656 231 V HA 0.433 4.553 4.120 -0.000 0.000 0.307 231 V C -0.074 176.129 176.094 0.180 0.000 1.051 231 V CA -1.000 61.451 62.300 0.252 0.000 0.893 231 V CB 2.090 34.062 31.823 0.249 0.000 0.999 231 V HN 0.687 nan 8.190 nan 0.000 0.426 232 V N 7.371 127.385 119.914 0.167 0.000 2.405 232 V HA 0.380 4.500 4.120 -0.000 0.000 0.264 232 V C -1.935 174.195 176.094 0.061 0.000 1.048 232 V CA -1.654 60.710 62.300 0.106 0.000 0.966 232 V CB 1.330 33.215 31.823 0.102 0.000 1.015 232 V HN 0.829 nan 8.190 nan 0.000 0.477 233 P HA 0.190 nan 4.420 nan 0.000 0.271 233 P C -0.610 176.662 177.300 -0.048 0.000 1.226 233 P CA 0.334 63.444 63.100 0.016 0.000 0.765 233 P CB 1.184 32.898 31.700 0.023 0.000 0.835 234 V N 0.883 120.752 119.914 -0.076 0.000 3.074 234 V HA 0.843 4.963 4.120 -0.000 0.000 0.314 234 V C -0.053 175.962 176.094 -0.133 0.000 1.117 234 V CA -0.985 61.204 62.300 -0.184 0.000 1.014 234 V CB 1.741 33.318 31.823 -0.410 0.000 1.057 234 V HN 0.665 nan 8.190 nan 0.000 0.438 235 S N 0.168 115.765 115.700 -0.172 0.000 2.704 235 S HA 0.486 4.956 4.470 -0.000 0.000 0.305 235 S C 0.782 175.268 174.600 -0.192 0.000 1.107 235 S CA 0.176 58.301 58.200 -0.125 0.000 0.993 235 S CB 1.719 64.863 63.200 -0.094 0.000 1.110 235 S HN 1.053 nan 8.310 nan 0.000 0.534 236 E N 0.527 120.649 120.200 -0.131 0.000 2.085 236 E HA -0.240 4.109 4.350 -0.000 0.000 0.194 236 E C 1.714 178.216 176.600 -0.164 0.000 0.994 236 E CA 1.538 57.845 56.400 -0.155 0.000 0.801 236 E CB -0.217 29.453 29.700 -0.050 0.000 0.743 236 E HN 0.825 nan 8.360 nan 0.000 0.453 237 E N 0.120 120.250 120.200 -0.117 0.000 2.058 237 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 237 E C 1.951 178.477 176.600 -0.123 0.000 0.997 237 E CA 1.574 57.915 56.400 -0.099 0.000 0.801 237 E CB 0.068 29.725 29.700 -0.072 0.000 0.746 237 E HN 0.373 nan 8.360 nan 0.000 0.450 238 E N -0.185 119.921 120.200 -0.157 0.000 2.110 238 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 238 E C 2.217 178.690 176.600 -0.212 0.000 0.988 238 E CA 1.145 57.439 56.400 -0.177 0.000 0.804 238 E CB 0.066 29.634 29.700 -0.219 0.000 0.745 238 E HN 0.152 nan 8.360 nan 0.000 0.458 239 V N 1.455 121.183 119.914 -0.309 0.000 2.358 239 V HA -0.246 3.873 4.120 -0.000 0.000 0.246 239 V C 2.476 178.461 176.094 -0.181 0.000 1.047 239 V CA 1.751 63.857 62.300 -0.323 0.000 1.035 239 V CB -0.518 30.890 31.823 -0.691 0.000 0.658 239 V HN 0.211 nan 8.190 nan 0.000 0.452 240 R N -0.197 120.201 120.500 -0.170 0.000 2.083 240 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 240 R C 2.436 178.697 176.300 -0.065 0.000 1.137 240 R CA 1.760 57.795 56.100 -0.108 0.000 0.951 240 R CB -0.260 29.987 30.300 -0.089 0.000 0.851 240 R HN 0.430 nan 8.270 nan 0.000 0.434 241 E N 0.220 120.384 120.200 -0.060 0.000 2.077 241 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 241 E C 1.765 178.364 176.600 -0.001 0.000 0.989 241 E CA 1.360 57.742 56.400 -0.031 0.000 0.800 241 E CB -0.153 29.524 29.700 -0.037 0.000 0.746 241 E HN 0.450 nan 8.360 nan 0.000 0.452 242 A N 0.762 123.590 122.820 0.013 0.000 1.933 242 A HA -0.144 4.175 4.320 -0.000 0.000 0.218 242 A C 2.405 180.033 177.584 0.073 0.000 1.175 242 A CA 1.071 53.156 52.037 0.080 0.000 0.628 242 A CB -0.595 18.535 19.000 0.216 0.000 0.814 242 A HN 0.223 nan 8.150 nan 0.000 0.444 243 L N -0.802 120.438 121.223 0.029 0.000 2.027 243 L HA -0.138 4.201 4.340 -0.000 0.000 0.206 243 L C 2.544 179.499 176.870 0.142 0.000 1.074 243 L CA 1.019 55.876 54.840 0.028 0.000 0.745 243 L CB -0.563 41.436 42.059 -0.101 0.000 0.898 243 L HN 0.232 nan 8.230 nan 0.000 0.433 244 V N -0.055 119.897 119.914 0.064 0.000 2.332 244 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 244 V C 2.647 178.773 176.094 0.054 0.000 1.055 244 V CA 1.989 64.320 62.300 0.052 0.000 1.038 244 V CB -0.616 31.214 31.823 0.012 0.000 0.651 244 V HN 0.409 nan 8.190 nan 0.000 0.450 245 R N 0.070 120.600 120.500 0.050 0.000 2.152 245 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 245 R C 2.157 178.485 176.300 0.047 0.000 1.117 245 R CA 1.550 57.673 56.100 0.038 0.000 0.981 245 R CB -0.248 30.073 30.300 0.035 0.000 0.870 245 R HN 0.477 nan 8.270 nan 0.000 0.451 246 S N -1.256 114.506 115.700 0.103 0.000 2.593 246 S HA 0.192 4.662 4.470 -0.000 0.000 0.217 246 S C 0.748 175.330 174.600 -0.031 0.000 0.966 246 S CA 0.611 58.868 58.200 0.095 0.000 0.914 246 S CB 1.074 64.419 63.200 0.242 0.000 0.776 246 S HN 0.663 nan 8.310 nan 0.000 0.523 247 G N 0.561 109.342 108.800 -0.031 0.000 2.145 247 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.176 247 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.176 247 G C -0.409 174.338 174.900 -0.255 0.000 1.013 247 G CA -0.648 44.357 45.100 -0.159 0.000 0.689 247 G HN 0.432 nan 8.290 nan 0.000 0.506 248 Y N -0.143 120.127 120.300 -0.051 0.000 2.446 248 Y HA 0.669 5.218 4.550 -0.001 0.000 0.338 248 Y C 0.528 176.383 175.900 -0.074 0.000 1.055 248 Y CA -0.895 57.166 58.100 -0.063 0.000 1.101 248 Y CB 1.693 40.120 38.460 -0.056 0.000 1.221 248 Y HN 0.097 nan 8.280 nan 0.000 0.460 249 K N 1.937 122.384 120.400 0.077 0.000 2.185 249 K HA 0.583 4.903 4.320 -0.000 0.000 0.269 249 K C -1.510 175.063 176.600 -0.045 0.000 0.987 249 K CA -0.594 55.685 56.287 -0.013 0.000 0.865 249 K CB 1.020 33.484 32.500 -0.060 0.000 1.090 249 K HN 0.524 nan 8.250 nan 0.000 0.450 250 V N 6.332 126.200 119.914 -0.077 0.000 2.408 250 V HA 0.158 4.278 4.120 -0.000 0.000 0.267 250 V C 1.183 177.151 176.094 -0.211 0.000 1.047 250 V CA -0.455 61.767 62.300 -0.129 0.000 0.937 250 V CB 0.955 32.718 31.823 -0.099 0.000 0.999 250 V HN 0.799 nan 8.190 nan 0.000 0.472 251 R N 2.231 122.511 120.500 -0.367 0.000 2.140 251 R HA 0.210 4.549 4.340 -0.000 0.000 0.213 251 R C 0.098 176.197 176.300 -0.335 0.000 1.059 251 R CA 0.427 56.190 56.100 -0.561 0.000 1.000 251 R CB 0.116 29.587 30.300 -1.381 0.000 0.910 251 R HN 0.794 nan 8.270 nan 0.000 0.455 252 D N -0.956 119.340 120.400 -0.173 0.000 2.717 252 D HA 0.360 5.000 4.640 -0.000 0.000 0.223 252 D C -2.000 174.271 176.300 -0.049 0.000 1.240 252 D CA -0.591 53.412 54.000 0.006 0.000 0.801 252 D CB 1.345 42.301 40.800 0.261 0.000 1.556 252 D HN -0.172 nan 8.370 nan 0.000 0.462 253 L N 2.668 123.907 121.223 0.026 0.000 2.639 253 L HA 0.559 4.898 4.340 -0.000 0.000 0.264 253 L C -1.527 175.446 176.870 0.172 0.000 0.948 253 L CA -0.135 54.727 54.840 0.037 0.000 0.912 253 L CB 1.437 43.492 42.059 -0.006 0.000 1.294 253 L HN 0.536 nan 8.230 nan 0.000 0.412 254 R N 2.587 123.278 120.500 0.319 0.000 2.892 254 R HA 0.914 5.253 4.340 -0.000 0.000 0.265 254 R C -0.944 175.635 176.300 0.464 0.000 1.025 254 R CA -1.012 55.344 56.100 0.426 0.000 0.982 254 R CB 2.229 32.903 30.300 0.623 0.000 1.185 254 R HN 0.528 nan 8.270 nan 0.000 0.484 255 T N 1.141 115.907 114.554 0.353 0.000 2.886 255 T HA 0.302 4.652 4.350 -0.000 0.000 0.292 255 T C -1.791 172.917 174.700 0.012 0.000 1.012 255 T CA -0.577 61.651 62.100 0.213 0.000 0.982 255 T CB 1.020 69.956 68.868 0.113 0.000 1.018 255 T HN 0.444 nan 8.240 nan 0.000 0.451 256 Y N 3.569 123.626 120.300 -0.406 0.000 2.341 256 Y HA 0.654 5.203 4.550 -0.000 0.000 0.338 256 Y C -0.900 174.772 175.900 -0.380 0.000 0.965 256 Y CA -1.231 56.408 58.100 -0.767 0.000 1.108 256 Y CB 0.704 38.151 38.460 -1.690 0.000 1.180 256 Y HN 0.572 nan 8.280 nan 0.000 0.458 257 I N 7.761 127.863 120.570 -0.781 0.000 2.312 257 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 257 I C -0.123 175.595 176.117 -0.665 0.000 1.031 257 I CA -0.684 60.309 61.300 -0.512 0.000 1.293 257 I CB 1.054 38.843 38.000 -0.351 0.000 1.403 257 I HN 0.664 nan 8.210 nan 0.000 0.484 258 M N 10.236 129.651 119.600 -0.307 0.000 2.356 258 M HA 0.179 4.659 4.480 -0.000 0.000 0.348 258 M C -2.334 173.869 176.300 -0.162 0.000 1.595 258 M CA -1.198 54.012 55.300 -0.150 0.000 1.095 258 M CB -0.115 32.461 32.600 -0.040 0.000 1.963 258 M HN 0.180 nan 8.290 nan 0.000 0.459 259 P HA 0.180 nan 4.420 nan 0.000 0.272 259 P C -0.221 177.061 177.300 -0.030 0.000 1.223 259 P CA -0.093 62.960 63.100 -0.078 0.000 0.784 259 P CB 0.584 32.271 31.700 -0.022 0.000 0.923 260 A N 2.187 125.000 122.820 -0.011 0.000 1.884 260 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 260 A C 2.087 179.697 177.584 0.042 0.000 1.197 260 A CA 2.399 54.442 52.037 0.009 0.000 0.637 260 A CB -2.053 16.957 19.000 0.017 0.000 0.827 260 A HN 0.750 nan 8.150 nan 0.000 0.450 261 H N -0.280 118.775 119.070 -0.026 0.000 2.489 261 H HA 0.014 4.569 4.556 -0.000 0.000 0.295 261 H C 1.340 176.653 175.328 -0.025 0.000 1.082 261 H CA 1.730 57.766 56.048 -0.021 0.000 1.295 261 H CB -0.234 29.517 29.762 -0.018 0.000 1.380 261 H HN 0.402 nan 8.280 nan 0.000 0.548 262 L N -0.221 120.895 121.223 -0.179 0.000 2.585 262 L HA 0.122 4.462 4.340 -0.000 0.000 0.226 262 L C 0.486 177.260 176.870 -0.159 0.000 1.113 262 L CA 0.177 54.873 54.840 -0.239 0.000 0.876 262 L CB 0.066 42.049 42.059 -0.127 0.000 1.072 262 L HN 0.222 nan 8.230 nan 0.000 0.468 263 Q N 1.552 121.290 119.800 -0.104 0.000 3.027 263 Q HA 0.090 4.430 4.340 -0.000 0.000 0.260 263 Q C 0.697 176.656 176.000 -0.067 0.000 1.379 263 Q CA -0.244 55.508 55.803 -0.084 0.000 1.038 263 Q CB 0.310 29.014 28.738 -0.057 0.000 1.578 263 Q HN 0.333 nan 8.270 nan 0.000 0.571 264 T N -2.933 111.567 114.554 -0.089 0.000 2.889 264 T HA 0.229 4.578 4.350 -0.000 0.000 0.340 264 T C 1.063 175.760 174.700 -0.004 0.000 1.145 264 T CA -0.169 61.900 62.100 -0.051 0.000 0.986 264 T CB 0.617 69.440 68.868 -0.075 0.000 1.461 264 T HN 0.401 nan 8.240 nan 0.000 0.541 265 G N -0.005 108.824 108.800 0.049 0.000 4.125 265 G HA2 0.404 4.363 3.960 -0.000 0.000 0.301 265 G HA3 0.404 4.363 3.960 -0.000 0.000 0.301 265 G C 0.794 175.829 174.900 0.225 0.000 1.273 265 G CA 0.053 45.251 45.100 0.163 0.000 1.095 265 G HN 0.910 nan 8.290 nan 0.000 0.582 266 V N -2.455 117.508 119.914 0.081 0.000 3.650 266 V HA 0.345 4.465 4.120 -0.000 0.000 0.271 266 V C 0.210 176.318 176.094 0.023 0.000 1.281 266 V CA 0.556 62.921 62.300 0.109 0.000 1.120 266 V CB -0.421 31.404 31.823 0.003 0.000 0.856 266 V HN 0.344 nan 8.190 nan 0.000 0.443 267 D N -0.535 119.646 120.400 -0.366 0.000 2.879 267 D HA 0.217 4.857 4.640 -0.000 0.000 0.346 267 D C -1.106 174.530 176.300 -1.105 0.000 1.390 267 D CA 0.257 53.643 54.000 -1.025 0.000 0.838 267 D CB 0.003 40.546 40.800 -0.427 0.000 1.416 267 D HN 0.132 nan 8.370 nan 0.000 0.493 268 D N -0.154 119.616 120.400 -1.049 0.000 2.891 268 D HA 0.222 4.862 4.640 -0.000 0.000 0.332 268 D C -0.409 175.712 176.300 -0.298 0.000 1.369 268 D CA -0.420 53.252 54.000 -0.547 0.000 0.827 268 D CB 0.012 40.536 40.800 -0.459 0.000 1.141 268 D HN 0.282 nan 8.370 nan 0.000 0.464 269 V N 1.006 120.769 119.914 -0.251 0.000 2.715 269 V HA 0.108 4.227 4.120 -0.000 0.000 0.299 269 V C 0.875 176.920 176.094 -0.081 0.000 1.054 269 V CA 0.119 62.344 62.300 -0.125 0.000 1.077 269 V CB 1.389 33.155 31.823 -0.096 0.000 0.972 269 V HN 0.072 nan 8.190 nan 0.000 0.484 270 K N 4.446 124.823 120.400 -0.038 0.000 2.335 270 K HA 0.387 4.707 4.320 -0.000 0.000 0.195 270 K C 0.484 177.063 176.600 -0.034 0.000 1.058 270 K CA 0.949 57.214 56.287 -0.038 0.000 0.988 270 K CB 0.819 33.302 32.500 -0.028 0.000 0.880 270 K HN 0.866 nan 8.250 nan 0.000 0.513 271 G N -0.218 108.590 108.800 0.012 0.000 2.550 271 G HA2 0.453 4.412 3.960 -0.000 0.000 0.293 271 G HA3 0.453 4.412 3.960 -0.000 0.000 0.293 271 G C -1.718 173.257 174.900 0.125 0.000 1.402 271 G CA -0.546 44.572 45.100 0.029 0.000 0.784 271 G HN -0.164 nan 8.290 nan 0.000 0.482 272 V N 0.420 120.420 119.914 0.144 0.000 2.656 272 V HA 0.735 4.855 4.120 -0.000 0.000 0.307 272 V C -0.756 175.488 176.094 0.250 0.000 1.051 272 V CA -0.695 61.719 62.300 0.190 0.000 0.893 272 V CB 1.331 33.296 31.823 0.237 0.000 0.999 272 V HN 0.897 nan 8.190 nan 0.000 0.426 273 F N 3.351 123.440 119.950 0.232 0.000 2.507 273 F HA 0.898 5.425 4.527 -0.001 0.000 0.327 273 F C -1.301 174.706 175.800 0.345 0.000 1.068 273 F CA -1.643 56.514 58.000 0.261 0.000 0.965 273 F CB 1.570 40.647 39.000 0.127 0.000 1.192 273 F HN 0.388 nan 8.300 nan 0.000 0.476 274 F N 2.751 122.972 119.950 0.451 0.000 2.536 274 F HA 0.824 5.350 4.527 -0.001 0.000 0.322 274 F C -1.431 174.555 175.800 0.311 0.000 1.144 274 F CA -1.555 56.596 58.000 0.252 0.000 0.924 274 F CB 1.338 40.410 39.000 0.120 0.000 1.181 274 F HN 0.939 nan 8.300 nan 0.000 0.438 275 A N 5.582 128.098 122.820 -0.507 0.000 2.330 275 A HA 0.605 4.925 4.320 -0.000 0.000 0.313 275 A C -2.289 174.887 177.584 -0.681 0.000 1.124 275 A CA -0.459 51.277 52.037 -0.502 0.000 0.774 275 A CB 0.601 19.525 19.000 -0.127 0.000 1.198 275 A HN 0.814 nan 8.150 nan 0.000 0.465 276 W N 3.456 124.317 121.300 -0.731 0.000 2.318 276 W HA 0.689 5.348 4.660 -0.001 0.000 0.315 276 W C -0.613 175.793 176.519 -0.188 0.000 1.033 276 W CA -1.298 55.808 57.345 -0.399 0.000 1.275 276 W CB 0.914 30.228 29.460 -0.243 0.000 1.250 276 W HN 0.942 nan 8.180 nan 0.000 0.421 277 A N 5.154 128.057 122.820 0.138 0.000 2.401 277 A HA 0.672 4.991 4.320 -0.000 0.000 0.310 277 A C -1.376 176.330 177.584 0.204 0.000 1.075 277 A CA -0.768 51.271 52.037 0.004 0.000 0.746 277 A CB 1.911 20.792 19.000 -0.199 0.000 1.277 277 A HN 0.614 nan 8.150 nan 0.000 0.425 278 Q N 1.230 121.107 119.800 0.128 0.000 2.331 278 Q HA 0.405 4.745 4.340 -0.000 0.000 0.267 278 Q C -0.562 175.465 176.000 0.044 0.000 1.006 278 Q CA -0.606 55.211 55.803 0.023 0.000 0.818 278 Q CB 1.222 29.867 28.738 -0.155 0.000 1.276 278 Q HN 0.687 nan 8.270 nan 0.000 0.450 279 K N 2.989 123.344 120.400 -0.076 0.000 2.416 279 K HA 0.168 4.487 4.320 -0.000 0.000 0.283 279 K C -0.676 175.790 176.600 -0.223 0.000 1.037 279 K CA -0.271 55.812 56.287 -0.340 0.000 0.995 279 K CB 0.564 32.840 32.500 -0.374 0.000 0.938 279 K HN 0.460 nan 8.250 nan 0.000 0.475 280 V N 0.000 119.782 119.914 -0.220 0.000 2.409 280 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 280 V CA 0.000 62.216 62.300 -0.140 0.000 1.235 280 V CB 0.000 31.757 31.823 -0.109 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556