REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2an4_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.696 177.584 0.187 0.000 1.274 24 A CA 0.000 52.060 52.037 0.038 0.000 0.836 24 A CB 0.000 19.051 19.000 0.084 0.000 0.831 25 S N 0.760 116.542 115.700 0.137 0.000 2.377 25 S HA 0.169 4.640 4.470 0.001 0.000 0.223 25 S C 2.081 176.741 174.600 0.101 0.000 1.030 25 S CA 1.893 60.164 58.200 0.118 0.000 0.970 25 S CB -0.343 62.903 63.200 0.076 0.000 0.830 25 S HN 1.504 nan 8.310 nan 0.000 0.473 26 A N 0.171 123.030 122.820 0.065 0.000 1.933 26 A HA 0.030 4.350 4.320 0.001 0.000 0.218 26 A C 1.838 179.401 177.584 -0.036 0.000 1.175 26 A CA 1.332 53.356 52.037 -0.022 0.000 0.628 26 A CB -1.175 17.762 19.000 -0.105 0.000 0.814 26 A HN 0.701 nan 8.150 nan 0.000 0.444 27 Y N 0.176 120.509 120.300 0.056 0.000 2.680 27 Y HA -0.108 4.442 4.550 0.000 0.000 0.303 27 Y C 2.337 178.339 175.900 0.169 0.000 1.166 27 Y CA 0.984 59.141 58.100 0.094 0.000 1.344 27 Y CB 0.132 38.569 38.460 -0.038 0.000 1.002 27 Y HN 0.317 nan 8.280 nan 0.000 0.537 28 Q N -0.102 119.846 119.800 0.247 0.000 2.369 28 Q HA -0.046 4.294 4.340 0.001 0.000 0.206 28 Q C 1.431 177.539 176.000 0.180 0.000 0.963 28 Q CA 1.063 56.993 55.803 0.210 0.000 0.894 28 Q CB -0.043 28.789 28.738 0.156 0.000 0.965 28 Q HN 0.505 nan 8.270 nan 0.000 0.475 29 R N -0.925 119.668 120.500 0.156 0.000 2.393 29 R HA 0.151 4.492 4.340 0.001 0.000 0.244 29 R C -0.092 176.296 176.300 0.146 0.000 0.920 29 R CA -0.455 55.714 56.100 0.116 0.000 1.076 29 R CB 0.176 30.508 30.300 0.053 0.000 1.119 29 R HN 0.009 nan 8.270 nan 0.000 0.524 30 F N 2.864 122.853 119.950 0.064 0.000 2.590 30 F HA -0.051 4.476 4.527 0.000 0.000 0.389 30 F C 0.124 175.991 175.800 0.111 0.000 1.049 30 F CA 0.422 58.477 58.000 0.091 0.000 1.199 30 F CB 0.372 39.486 39.000 0.191 0.000 1.058 30 F HN -0.054 nan 8.300 nan 0.000 0.556 31 E N 8.591 128.594 120.200 -0.329 0.000 2.035 31 E HA 0.151 4.502 4.350 0.001 0.000 0.271 31 E C -1.863 174.562 176.600 -0.291 0.000 0.953 31 E CA -1.727 54.566 56.400 -0.179 0.000 0.777 31 E CB 1.217 30.859 29.700 -0.098 0.000 1.104 31 E HN 0.472 nan 8.360 nan 0.000 0.408 32 P HA -0.225 nan 4.420 nan 0.000 0.215 32 P C 1.142 178.486 177.300 0.075 0.000 1.157 32 P CA 1.074 64.246 63.100 0.120 0.000 0.874 32 P CB 0.304 32.143 31.700 0.231 0.000 0.790 33 R N -0.597 119.935 120.500 0.054 0.000 2.120 33 R HA 0.004 4.344 4.340 0.001 0.000 0.234 33 R C 2.172 178.486 176.300 0.022 0.000 1.123 33 R CA 1.644 57.777 56.100 0.054 0.000 0.975 33 R CB -1.747 28.595 30.300 0.069 0.000 0.866 33 R HN 0.198 nan 8.270 nan 0.000 0.446 34 A N 0.045 122.857 122.820 -0.013 0.000 1.929 34 A HA -0.151 4.169 4.320 0.001 0.000 0.216 34 A C 2.049 179.622 177.584 -0.018 0.000 1.176 34 A CA 0.784 52.806 52.037 -0.025 0.000 0.628 34 A CB -0.596 18.373 19.000 -0.051 0.000 0.816 34 A HN 0.340 nan 8.150 nan 0.000 0.444 35 Y N 0.750 120.954 120.300 -0.160 0.000 2.114 35 Y HA -0.169 4.381 4.550 0.001 0.000 0.284 35 Y C 1.938 177.841 175.900 0.004 0.000 1.143 35 Y CA 1.868 59.921 58.100 -0.077 0.000 1.135 35 Y CB -0.423 37.992 38.460 -0.076 0.000 0.980 35 Y HN 0.210 nan 8.280 nan 0.000 0.499 36 L N 0.071 121.264 121.223 -0.049 0.000 2.012 36 L HA -0.276 4.065 4.340 0.001 0.000 0.210 36 L C 2.742 179.532 176.870 -0.133 0.000 1.073 36 L CA 2.059 56.767 54.840 -0.221 0.000 0.748 36 L CB -0.640 41.067 42.059 -0.587 0.000 0.891 36 L HN 0.163 nan 8.230 nan 0.000 0.431 37 R N 0.184 120.654 120.500 -0.049 0.000 2.096 37 R HA -0.156 4.185 4.340 0.001 0.000 0.235 37 R C 2.017 178.267 176.300 -0.084 0.000 1.127 37 R CA 1.631 57.729 56.100 -0.004 0.000 0.968 37 R CB -0.081 30.227 30.300 0.013 0.000 0.861 37 R HN 0.381 nan 8.270 nan 0.000 0.440 38 N N 0.272 118.882 118.700 -0.150 0.000 2.331 38 N HA -0.073 4.667 4.740 0.001 0.000 0.180 38 N C 0.491 175.804 175.510 -0.329 0.000 1.019 38 N CA 1.045 53.980 53.050 -0.193 0.000 0.881 38 N CB 0.030 38.425 38.487 -0.153 0.000 0.972 38 N HN 0.370 nan 8.380 nan 0.000 0.435 39 N N -1.240 117.160 118.700 -0.501 0.000 2.145 39 N HA 0.086 4.826 4.740 0.001 0.000 0.219 39 N C -0.244 174.600 175.510 -1.110 0.000 1.266 39 N CA 0.122 52.670 53.050 -0.837 0.000 0.902 39 N CB 0.653 38.438 38.487 -1.171 0.000 1.078 39 N HN 0.239 nan 8.380 nan 0.000 0.513 40 Y N 0.494 120.673 120.300 -0.203 0.000 2.738 40 Y HA 0.554 5.104 4.550 0.001 0.000 0.249 40 Y C 0.395 176.383 175.900 0.147 0.000 1.153 40 Y CA -0.563 57.521 58.100 -0.026 0.000 1.165 40 Y CB 0.889 39.222 38.460 -0.212 0.000 1.235 40 Y HN -0.079 nan 8.280 nan 0.000 0.559 41 A N -0.030 122.849 122.820 0.098 0.000 2.430 41 A HA 0.790 5.110 4.320 0.001 0.000 0.300 41 A C -2.894 174.683 177.584 -0.012 0.000 1.124 41 A CA -2.212 49.870 52.037 0.075 0.000 0.766 41 A CB 1.015 20.052 19.000 0.061 0.000 1.328 41 A HN -0.113 nan 8.150 nan 0.000 0.424 42 P HA 0.065 nan 4.420 nan 0.000 0.266 42 P C -1.631 175.628 177.300 -0.068 0.000 1.193 42 P CA -0.442 62.633 63.100 -0.041 0.000 0.770 42 P CB 0.360 32.044 31.700 -0.026 0.000 0.836 43 P HA 0.012 nan 4.420 nan 0.000 0.221 43 P C 1.094 178.339 177.300 -0.093 0.000 1.155 43 P CA 1.180 64.227 63.100 -0.088 0.000 0.812 43 P CB 0.339 31.901 31.700 -0.230 0.000 0.801 44 R N -0.033 120.379 120.500 -0.147 0.000 2.152 44 R HA -0.012 4.329 4.340 0.001 0.000 0.232 44 R C 2.307 178.537 176.300 -0.117 0.000 1.117 44 R CA 1.437 57.438 56.100 -0.164 0.000 0.981 44 R CB -0.873 29.264 30.300 -0.272 0.000 0.870 44 R HN 0.244 nan 8.270 nan 0.000 0.451 45 G N 0.155 108.916 108.800 -0.064 0.000 3.141 45 G HA2 -0.100 3.860 3.960 0.001 0.000 0.218 45 G HA3 -0.100 3.860 3.960 0.001 0.000 0.218 45 G C -0.272 174.584 174.900 -0.073 0.000 1.170 45 G CA -0.290 44.832 45.100 0.037 0.000 0.769 45 G HN 0.074 nan 8.290 nan 0.000 0.546 46 D N 1.051 121.401 120.400 -0.085 0.000 2.428 46 D HA 0.195 4.836 4.640 0.001 0.000 0.221 46 D C 1.307 177.533 176.300 -0.124 0.000 1.123 46 D CA -0.401 53.548 54.000 -0.084 0.000 0.869 46 D CB 0.857 41.642 40.800 -0.026 0.000 1.032 46 D HN 0.075 nan 8.370 nan 0.000 0.506 47 L N 2.580 123.688 121.223 -0.192 0.000 2.612 47 L HA 0.059 4.400 4.340 0.001 0.000 0.230 47 L C 2.217 179.059 176.870 -0.047 0.000 1.140 47 L CA -0.270 54.435 54.840 -0.225 0.000 0.896 47 L CB -0.122 41.704 42.059 -0.389 0.000 1.065 47 L HN 0.433 nan 8.230 nan 0.000 0.447 48 C N -0.219 119.069 119.300 -0.020 0.000 2.440 48 C HA -0.094 4.367 4.460 0.001 0.000 0.278 48 C C 1.605 176.616 174.990 0.036 0.000 1.295 48 C CA 0.273 59.304 59.018 0.021 0.000 1.738 48 C CB -0.864 26.874 27.740 -0.004 0.000 1.987 48 C HN 0.519 nan 8.230 nan 0.000 0.492 49 N N 1.398 120.109 118.700 0.018 0.000 2.411 49 N HA 0.077 4.818 4.740 0.001 0.000 0.259 49 N C -1.500 174.041 175.510 0.050 0.000 1.103 49 N CA -1.090 51.977 53.050 0.028 0.000 0.954 49 N CB 1.357 39.854 38.487 0.017 0.000 1.085 49 N HN 0.271 nan 8.380 nan 0.000 0.485 50 P HA -0.067 nan 4.420 nan 0.000 0.225 50 P C 0.140 177.509 177.300 0.114 0.000 1.148 50 P CA 0.889 64.054 63.100 0.107 0.000 0.779 50 P CB 0.474 32.235 31.700 0.102 0.000 0.780 51 N N -0.083 118.682 118.700 0.108 0.000 2.398 51 N HA 0.050 4.791 4.740 0.001 0.000 0.188 51 N C 1.279 176.912 175.510 0.205 0.000 1.122 51 N CA 0.299 53.444 53.050 0.158 0.000 0.866 51 N CB -0.115 38.438 38.487 0.110 0.000 0.970 51 N HN 0.164 nan 8.380 nan 0.000 0.462 52 G N -0.062 108.804 108.800 0.110 0.000 2.634 52 G HA2 0.163 4.123 3.960 0.001 0.000 0.255 52 G HA3 0.163 4.123 3.960 0.001 0.000 0.255 52 G C 1.105 175.945 174.900 -0.100 0.000 1.205 52 G CA -0.478 44.660 45.100 0.064 0.000 0.884 52 G HN 0.065 nan 8.290 nan 0.000 0.549 53 V N 1.282 121.062 119.914 -0.223 0.000 2.667 53 V HA 0.040 4.161 4.120 0.001 0.000 0.252 53 V C 2.427 178.368 176.094 -0.255 0.000 1.065 53 V CA 2.730 64.686 62.300 -0.574 0.000 1.083 53 V CB -0.674 30.951 31.823 -0.331 0.000 0.692 53 V HN 0.805 nan 8.190 nan 0.000 0.468 54 G N 0.177 108.875 108.800 -0.171 0.000 2.414 54 G HA2 -0.110 3.851 3.960 0.001 0.000 0.215 54 G HA3 -0.110 3.851 3.960 0.001 0.000 0.215 54 G C -0.194 174.609 174.900 -0.162 0.000 1.188 54 G CA 1.007 46.043 45.100 -0.107 0.000 0.783 54 G HN 0.527 nan 8.290 nan 0.000 0.537 55 P HA -0.122 nan 4.420 nan 0.000 0.218 55 P C 1.160 178.412 177.300 -0.080 0.000 1.148 55 P CA 0.888 63.805 63.100 -0.305 0.000 0.822 55 P CB -0.027 31.533 31.700 -0.234 0.000 0.784 56 W N 1.196 122.350 121.300 -0.244 0.000 2.379 56 W HA -0.114 4.546 4.660 0.000 0.000 0.307 56 W C 1.985 178.392 176.519 -0.187 0.000 1.200 56 W CA 1.618 58.830 57.345 -0.223 0.000 1.297 56 W CB -0.450 28.740 29.460 -0.449 0.000 1.140 56 W HN -0.210 nan 8.180 nan 0.000 0.507 57 K N -0.049 120.344 120.400 -0.012 0.000 2.057 57 K HA -0.168 4.153 4.320 0.001 0.000 0.207 57 K C 2.004 178.500 176.600 -0.174 0.000 1.049 57 K CA 1.786 58.010 56.287 -0.105 0.000 0.931 57 K CB -0.707 31.891 32.500 0.164 0.000 0.714 57 K HN 0.269 nan 8.250 nan 0.000 0.440 58 L N 0.406 121.591 121.223 -0.063 0.000 2.141 58 L HA -0.131 4.209 4.340 0.001 0.000 0.209 58 L C 2.689 179.494 176.870 -0.109 0.000 1.094 58 L CA 0.966 55.804 54.840 -0.004 0.000 0.763 58 L CB -0.334 41.773 42.059 0.080 0.000 0.908 58 L HN 0.173 nan 8.230 nan 0.000 0.437 59 R N -0.493 119.891 120.500 -0.194 0.000 2.073 59 R HA -0.169 4.172 4.340 0.001 0.000 0.234 59 R C 2.498 178.550 176.300 -0.413 0.000 1.134 59 R CA 1.914 57.876 56.100 -0.229 0.000 0.952 59 R CB -0.377 29.791 30.300 -0.221 0.000 0.850 59 R HN 0.382 nan 8.270 nan 0.000 0.433 60 C N 0.472 119.336 119.300 -0.726 0.000 2.413 60 C HA -0.096 4.364 4.460 0.001 0.000 0.276 60 C C 2.574 176.982 174.990 -0.970 0.000 1.236 60 C CA 0.652 59.005 59.018 -1.108 0.000 1.735 60 C CB -0.926 25.707 27.740 -1.845 0.000 2.031 60 C HN 0.488 nan 8.230 nan 0.000 0.474 61 L N 1.004 121.849 121.223 -0.630 0.000 2.046 61 L HA -0.130 4.210 4.340 0.001 0.000 0.208 61 L C 2.876 179.702 176.870 -0.073 0.000 1.077 61 L CA 1.642 56.317 54.840 -0.274 0.000 0.747 61 L CB -0.790 41.267 42.059 -0.003 0.000 0.896 61 L HN 0.334 nan 8.230 nan 0.000 0.432 62 A N -0.317 122.466 122.820 -0.062 0.000 1.877 62 A HA -0.243 4.077 4.320 0.001 0.000 0.216 62 A C 2.248 179.803 177.584 -0.047 0.000 1.186 62 A CA 1.611 53.661 52.037 0.022 0.000 0.620 62 A CB -0.511 18.494 19.000 0.008 0.000 0.822 62 A HN 0.502 nan 8.150 nan 0.000 0.443 63 Q N -0.870 118.835 119.800 -0.159 0.000 2.119 63 Q HA -0.117 4.223 4.340 0.001 0.000 0.201 63 Q C 2.145 177.997 176.000 -0.246 0.000 0.972 63 Q CA 1.779 57.485 55.803 -0.162 0.000 0.847 63 Q CB -0.494 28.142 28.738 -0.170 0.000 0.903 63 Q HN 0.668 nan 8.270 nan 0.000 0.433 64 T N 0.874 115.183 114.554 -0.408 0.000 2.708 64 T HA -0.117 4.234 4.350 0.001 0.000 0.266 64 T C 1.458 175.698 174.700 -0.766 0.000 1.037 64 T CA 1.198 62.863 62.100 -0.725 0.000 1.146 64 T CB -0.353 67.999 68.868 -0.859 0.000 0.865 64 T HN 0.210 nan 8.240 nan 0.000 0.435 65 F N 1.388 121.080 119.950 -0.431 0.000 2.293 65 F HA 0.109 4.637 4.527 0.001 0.000 0.300 65 F C 2.609 178.209 175.800 -0.334 0.000 1.086 65 F CA 0.445 58.150 58.000 -0.491 0.000 1.375 65 F CB -0.338 38.383 39.000 -0.465 0.000 1.045 65 F HN 0.119 nan 8.300 nan 0.000 0.516 66 A N -0.002 122.804 122.820 -0.022 0.000 2.121 66 A HA -0.170 4.151 4.320 0.001 0.000 0.218 66 A C 2.206 179.783 177.584 -0.013 0.000 1.154 66 A CA 1.817 53.868 52.037 0.023 0.000 0.679 66 A CB -1.289 17.717 19.000 0.011 0.000 0.795 66 A HN 0.420 nan 8.150 nan 0.000 0.458 67 T N -4.043 110.453 114.554 -0.096 0.000 2.995 67 T HA 0.265 4.615 4.350 0.001 0.000 0.269 67 T C 1.662 176.355 174.700 -0.013 0.000 1.091 67 T CA 1.313 63.382 62.100 -0.053 0.000 1.128 67 T CB -0.461 68.355 68.868 -0.086 0.000 0.891 67 T HN 1.657 nan 8.240 nan 0.000 0.492 68 G N 1.220 109.998 108.800 -0.037 0.000 2.184 68 G HA2 -0.276 3.684 3.960 0.001 0.000 0.264 68 G HA3 -0.276 3.684 3.960 0.001 0.000 0.264 68 G C 0.800 175.709 174.900 0.016 0.000 0.975 68 G CA 0.443 45.556 45.100 0.021 0.000 0.642 68 G HN 0.558 nan 8.290 nan 0.000 0.536 69 E N -0.548 119.642 120.200 -0.016 0.000 2.285 69 E HA 0.090 4.441 4.350 0.001 0.000 0.194 69 E C 0.984 177.558 176.600 -0.043 0.000 0.997 69 E CA 0.810 57.247 56.400 0.062 0.000 0.845 69 E CB 0.329 30.172 29.700 0.240 0.000 0.782 69 E HN 0.418 nan 8.360 nan 0.000 0.491 70 V N 2.691 122.486 119.914 -0.198 0.000 2.304 70 V HA 0.192 4.312 4.120 0.001 0.000 0.269 70 V C 0.018 176.208 176.094 0.160 0.000 1.036 70 V CA -0.354 61.879 62.300 -0.111 0.000 0.840 70 V CB 0.697 32.315 31.823 -0.342 0.000 1.036 70 V HN 0.114 nan 8.190 nan 0.000 0.466 71 S N 2.927 118.756 115.700 0.215 0.000 2.638 71 S HA 1.030 5.501 4.470 0.001 0.000 0.274 71 S C -0.270 174.282 174.600 -0.079 0.000 1.157 71 S CA -0.117 58.015 58.200 -0.114 0.000 0.826 71 S CB 2.519 65.690 63.200 -0.048 0.000 1.139 71 S HN 1.400 nan 8.310 nan 0.000 0.474 72 G N 0.495 109.034 108.800 -0.434 0.000 2.368 72 G HA2 0.342 4.303 3.960 0.001 0.000 0.269 72 G HA3 0.342 4.303 3.960 0.001 0.000 0.269 72 G C -0.373 174.478 174.900 -0.081 0.000 1.291 72 G CA -0.101 44.973 45.100 -0.043 0.000 0.903 72 G HN 0.807 nan 8.290 nan 0.000 0.483 73 R N -0.889 119.717 120.500 0.176 0.000 2.164 73 R HA 0.321 4.661 4.340 0.001 0.000 0.198 73 R C 1.082 177.556 176.300 0.291 0.000 1.028 73 R CA 1.533 57.729 56.100 0.160 0.000 1.083 73 R CB 0.223 30.581 30.300 0.098 0.000 1.026 73 R HN 0.804 nan 8.270 nan 0.000 0.514 74 T N -0.985 113.761 114.554 0.321 0.000 2.885 74 T HA 0.577 4.927 4.350 0.001 0.000 0.285 74 T C -0.630 174.133 174.700 0.105 0.000 1.019 74 T CA -0.780 61.445 62.100 0.207 0.000 1.010 74 T CB 1.976 70.905 68.868 0.102 0.000 1.022 74 T HN 0.136 nan 8.240 nan 0.000 0.466 75 L N 2.486 123.673 121.223 -0.060 0.000 2.472 75 L HA 0.750 5.091 4.340 0.001 0.000 0.260 75 L C -1.901 174.881 176.870 -0.148 0.000 0.963 75 L CA -1.194 53.479 54.840 -0.277 0.000 0.829 75 L CB 1.704 43.369 42.059 -0.656 0.000 1.348 75 L HN 0.804 nan 8.230 nan 0.000 0.408 76 I N 2.886 123.376 120.570 -0.133 0.000 2.509 76 I HA 0.370 4.540 4.170 0.001 0.000 0.293 76 I C -1.224 174.834 176.117 -0.099 0.000 1.020 76 I CA -0.498 60.748 61.300 -0.090 0.000 1.088 76 I CB 1.963 39.928 38.000 -0.059 0.000 1.267 76 I HN 0.534 nan 8.210 nan 0.000 0.430 77 D N 6.833 127.176 120.400 -0.096 0.000 2.349 77 D HA 0.353 4.994 4.640 0.001 0.000 0.232 77 D C -0.654 175.590 176.300 -0.093 0.000 1.071 77 D CA -0.368 53.569 54.000 -0.106 0.000 0.832 77 D CB 0.977 41.698 40.800 -0.131 0.000 1.086 77 D HN 0.134 nan 8.370 nan 0.000 0.504 78 I N 3.432 123.948 120.570 -0.089 0.000 2.352 78 I HA 0.321 4.492 4.170 0.001 0.000 0.290 78 I C 1.403 177.464 176.117 -0.093 0.000 1.036 78 I CA -0.373 60.876 61.300 -0.084 0.000 1.336 78 I CB 0.278 38.229 38.000 -0.082 0.000 1.407 78 I HN 0.777 nan 8.210 nan 0.000 0.497 79 G N 4.693 113.437 108.800 -0.094 0.000 2.351 79 G HA2 -0.253 3.707 3.960 0.001 0.000 0.297 79 G HA3 -0.253 3.707 3.960 0.001 0.000 0.297 79 G C 0.876 175.715 174.900 -0.101 0.000 1.054 79 G CA 0.435 45.471 45.100 -0.107 0.000 1.123 79 G HN 0.633 nan 8.290 nan 0.000 0.512 80 S N -0.266 115.371 115.700 -0.104 0.000 2.419 80 S HA 0.250 4.720 4.470 0.001 0.000 0.233 80 S C 2.437 176.977 174.600 -0.101 0.000 1.016 80 S CA 1.417 59.543 58.200 -0.124 0.000 0.974 80 S CB -0.385 62.739 63.200 -0.128 0.000 0.786 80 S HN 2.426 nan 8.310 nan 0.000 0.492 81 G N 2.059 110.805 108.800 -0.091 0.000 2.564 81 G HA2 -0.261 3.699 3.960 0.001 0.000 0.273 81 G HA3 -0.261 3.699 3.960 0.001 0.000 0.273 81 G C -2.419 172.487 174.900 0.010 0.000 1.242 81 G CA 0.140 45.200 45.100 -0.066 0.000 0.951 81 G HN 0.346 nan 8.290 nan 0.000 0.564 82 P HA 0.242 nan 4.420 nan 0.000 0.254 82 P C 0.248 177.584 177.300 0.060 0.000 1.620 82 P CA 1.068 64.237 63.100 0.116 0.000 1.050 82 P CB 0.106 31.925 31.700 0.199 0.000 1.539 83 T N -2.890 111.596 114.554 -0.113 0.000 2.885 83 T HA 0.450 4.800 4.350 0.001 0.000 0.285 83 T C 0.801 175.013 174.700 -0.813 0.000 1.019 83 T CA -0.579 61.237 62.100 -0.474 0.000 1.010 83 T CB 1.998 70.577 68.868 -0.481 0.000 1.022 83 T HN -0.148 nan 8.240 nan 0.000 0.466 84 V N 0.039 119.081 119.914 -1.453 0.000 3.604 84 V HA 0.195 4.315 4.120 0.001 0.000 0.277 84 V C 1.922 177.386 176.094 -1.050 0.000 1.399 84 V CA 0.523 62.126 62.300 -1.162 0.000 1.034 84 V CB -1.668 29.389 31.823 -1.278 0.000 0.824 84 V HN 0.939 nan 8.190 nan 0.000 0.439 85 Y N 3.305 122.899 120.300 -1.176 0.000 2.181 85 Y HA -0.275 4.276 4.550 0.001 0.000 0.284 85 Y C 2.385 178.107 175.900 -0.297 0.000 1.179 85 Y CA 2.160 59.887 58.100 -0.623 0.000 1.179 85 Y CB -1.036 37.068 38.460 -0.594 0.000 0.973 85 Y HN 0.462 nan 8.280 nan 0.000 0.519 86 Q N 1.107 120.099 119.800 -1.346 0.000 2.508 86 Q HA -0.078 4.263 4.340 0.001 0.000 0.214 86 Q C 1.236 177.046 176.000 -0.318 0.000 0.979 86 Q CA 1.569 56.925 55.803 -0.746 0.000 0.911 86 Q CB -0.442 27.817 28.738 -0.799 0.000 0.969 86 Q HN 0.751 nan 8.270 nan 0.000 0.504 87 L N -0.157 120.873 121.223 -0.322 0.000 2.858 87 L HA 0.193 4.534 4.340 0.001 0.000 0.251 87 L C 1.882 178.671 176.870 -0.136 0.000 1.149 87 L CA -0.201 54.523 54.840 -0.194 0.000 0.955 87 L CB 0.090 42.029 42.059 -0.201 0.000 1.289 87 L HN 0.032 nan 8.230 nan 0.000 0.542 88 L N -0.430 120.731 121.223 -0.103 0.000 2.079 88 L HA -0.207 4.134 4.340 0.001 0.000 0.210 88 L C 2.371 179.233 176.870 -0.013 0.000 1.081 88 L CA 1.393 56.224 54.840 -0.015 0.000 0.752 88 L CB -0.337 41.758 42.059 0.060 0.000 0.896 88 L HN 0.208 nan 8.230 nan 0.000 0.433 89 S N -1.142 114.540 115.700 -0.031 0.000 2.486 89 S HA 0.132 4.602 4.470 0.001 0.000 0.220 89 S C 2.050 176.415 174.600 -0.391 0.000 1.011 89 S CA 0.601 58.766 58.200 -0.060 0.000 0.921 89 S CB 0.256 63.515 63.200 0.099 0.000 0.785 89 S HN 0.430 nan 8.310 nan 0.000 0.517 90 A N 1.312 123.783 122.820 -0.581 0.000 1.872 90 A HA -0.132 4.188 4.320 0.001 0.000 0.214 90 A C 2.478 179.865 177.584 -0.329 0.000 1.187 90 A CA 1.501 52.919 52.037 -1.032 0.000 0.614 90 A CB -1.521 17.195 19.000 -0.472 0.000 0.826 90 A HN 0.787 nan 8.150 nan 0.000 0.442 91 C N 0.268 119.476 119.300 -0.153 0.000 2.392 91 C HA -0.150 4.311 4.460 0.001 0.000 0.276 91 C C 2.777 177.743 174.990 -0.040 0.000 1.212 91 C CA 1.370 60.365 59.018 -0.038 0.000 1.791 91 C CB -1.916 25.811 27.740 -0.021 0.000 2.063 91 C HN 0.773 nan 8.230 nan 0.000 0.481 92 S N -1.030 114.603 115.700 -0.113 0.000 2.660 92 S HA 0.013 4.483 4.470 0.001 0.000 0.223 92 S C 1.306 175.669 174.600 -0.396 0.000 0.963 92 S CA 0.674 58.743 58.200 -0.218 0.000 0.932 92 S CB -1.024 62.021 63.200 -0.257 0.000 0.775 92 S HN 0.879 nan 8.310 nan 0.000 0.531 93 H N -0.686 118.279 119.070 -0.175 0.000 2.986 93 H HA 0.387 4.944 4.556 0.001 0.000 0.267 93 H C -1.003 173.919 175.328 -0.677 0.000 1.072 93 H CA -0.025 55.816 56.048 -0.345 0.000 1.202 93 H CB 0.487 30.060 29.762 -0.315 0.000 1.535 93 H HN 0.428 nan 8.280 nan 0.000 0.522 94 F N 1.236 121.193 119.950 0.011 0.000 2.573 94 F HA 0.161 4.688 4.527 0.000 0.000 0.316 94 F C 1.164 176.957 175.800 -0.012 0.000 1.148 94 F CA -0.907 57.103 58.000 0.017 0.000 0.940 94 F CB 1.676 40.693 39.000 0.029 0.000 1.214 94 F HN -0.030 nan 8.300 nan 0.000 0.448 95 E N 0.013 120.282 120.200 0.114 0.000 2.230 95 E HA -0.064 4.286 4.350 0.001 0.000 0.192 95 E C -0.261 176.384 176.600 0.075 0.000 0.987 95 E CA 0.587 57.024 56.400 0.062 0.000 0.841 95 E CB 0.571 30.286 29.700 0.025 0.000 0.783 95 E HN 0.446 nan 8.360 nan 0.000 0.481 96 D N 1.167 121.632 120.400 0.109 0.000 2.441 96 D HA 0.297 4.937 4.640 0.001 0.000 0.231 96 D C -0.978 175.364 176.300 0.071 0.000 1.073 96 D CA -0.445 53.601 54.000 0.076 0.000 0.850 96 D CB 0.809 41.650 40.800 0.068 0.000 1.062 96 D HN 0.073 nan 8.370 nan 0.000 0.524 97 I N 2.498 123.092 120.570 0.041 0.000 2.406 97 I HA 0.196 4.367 4.170 0.001 0.000 0.290 97 I C 0.048 176.160 176.117 -0.007 0.000 0.999 97 I CA -0.543 60.761 61.300 0.008 0.000 1.124 97 I CB 2.196 40.197 38.000 0.002 0.000 1.289 97 I HN 0.101 nan 8.210 nan 0.000 0.441 98 T N 7.131 121.669 114.554 -0.026 0.000 2.779 98 T HA 0.553 4.904 4.350 0.001 0.000 0.280 98 T C -0.143 174.530 174.700 -0.045 0.000 0.987 98 T CA -0.526 61.558 62.100 -0.027 0.000 0.966 98 T CB 1.117 69.970 68.868 -0.026 0.000 0.933 98 T HN 0.382 nan 8.240 nan 0.000 0.442 99 M N 2.958 122.535 119.600 -0.039 0.000 2.472 99 M HA 0.573 5.053 4.480 0.001 0.000 0.331 99 M C 0.340 176.612 176.300 -0.048 0.000 1.170 99 M CA -0.693 54.574 55.300 -0.055 0.000 1.009 99 M CB 2.016 34.586 32.600 -0.051 0.000 1.672 99 M HN 0.779 nan 8.290 nan 0.000 0.453 100 T N -1.379 113.140 114.554 -0.059 0.000 2.864 100 T HA 0.782 5.132 4.350 0.001 0.000 0.299 100 T C -1.641 173.024 174.700 -0.058 0.000 1.166 100 T CA -0.773 61.295 62.100 -0.052 0.000 1.007 100 T CB 2.587 71.424 68.868 -0.051 0.000 1.219 100 T HN 0.729 nan 8.240 nan 0.000 0.506 101 D N -0.821 119.550 120.400 -0.048 0.000 2.722 101 D HA 0.303 4.944 4.640 0.001 0.000 0.231 101 D C -0.295 175.994 176.300 -0.019 0.000 1.218 101 D CA -0.644 53.328 54.000 -0.046 0.000 0.753 101 D CB 1.205 41.972 40.800 -0.056 0.000 1.471 101 D HN 0.425 nan 8.370 nan 0.000 0.455 102 F N 1.960 121.802 119.950 -0.179 0.000 2.186 102 F HA 0.287 4.814 4.527 0.001 0.000 0.299 102 F C 0.189 175.919 175.800 -0.116 0.000 1.090 102 F CA 0.919 58.822 58.000 -0.162 0.000 1.307 102 F CB 0.241 39.095 39.000 -0.243 0.000 1.019 102 F HN 0.286 nan 8.300 nan 0.000 0.489 103 L N 0.802 122.043 121.223 0.031 0.000 2.289 103 L HA 0.190 4.531 4.340 0.001 0.000 0.285 103 L C 1.323 178.190 176.870 -0.005 0.000 1.049 103 L CA -0.422 54.427 54.840 0.016 0.000 0.804 103 L CB 1.507 43.614 42.059 0.080 0.000 1.195 103 L HN -0.042 nan 8.230 nan 0.000 0.428 104 E N 2.629 122.821 120.200 -0.014 0.000 2.077 104 E HA -0.183 4.167 4.350 0.001 0.000 0.193 104 E C 1.666 178.296 176.600 0.049 0.000 0.989 104 E CA 1.896 58.297 56.400 0.002 0.000 0.800 104 E CB -0.002 29.695 29.700 -0.004 0.000 0.746 104 E HN 0.549 nan 8.360 nan 0.000 0.452 105 V N -0.126 119.840 119.914 0.086 0.000 2.392 105 V HA -0.269 3.851 4.120 0.001 0.000 0.249 105 V C 1.942 178.119 176.094 0.139 0.000 1.059 105 V CA 2.137 64.510 62.300 0.122 0.000 1.051 105 V CB -0.843 31.081 31.823 0.168 0.000 0.658 105 V HN 0.185 nan 8.190 nan 0.000 0.455 106 N N 0.976 119.757 118.700 0.134 0.000 2.109 106 N HA -0.067 4.673 4.740 0.001 0.000 0.188 106 N C 2.046 177.611 175.510 0.091 0.000 1.034 106 N CA 1.861 54.988 53.050 0.129 0.000 0.846 106 N CB -0.418 38.115 38.487 0.077 0.000 1.010 106 N HN 0.535 nan 8.380 nan 0.000 0.425 107 R N 1.055 121.588 120.500 0.055 0.000 2.127 107 R HA -0.111 4.230 4.340 0.001 0.000 0.238 107 R C 2.115 178.456 176.300 0.070 0.000 1.134 107 R CA 1.169 57.296 56.100 0.045 0.000 0.975 107 R CB -0.218 30.092 30.300 0.017 0.000 0.865 107 R HN 0.465 nan 8.270 nan 0.000 0.447 108 Q N 0.039 119.886 119.800 0.078 0.000 2.119 108 Q HA -0.189 4.152 4.340 0.001 0.000 0.201 108 Q C 1.961 178.033 176.000 0.120 0.000 0.972 108 Q CA 1.279 57.135 55.803 0.088 0.000 0.847 108 Q CB -0.002 28.785 28.738 0.082 0.000 0.903 108 Q HN 0.197 nan 8.270 nan 0.000 0.433 109 E N 1.131 121.414 120.200 0.138 0.000 2.077 109 E HA -0.137 4.214 4.350 0.001 0.000 0.193 109 E C 1.753 178.480 176.600 0.213 0.000 0.989 109 E CA 0.976 57.482 56.400 0.177 0.000 0.800 109 E CB -0.201 29.606 29.700 0.179 0.000 0.746 109 E HN 0.284 nan 8.360 nan 0.000 0.452 110 L N -0.482 120.844 121.223 0.172 0.000 2.083 110 L HA -0.079 4.261 4.340 0.001 0.000 0.209 110 L C 2.425 179.433 176.870 0.229 0.000 1.083 110 L CA 1.213 56.165 54.840 0.186 0.000 0.752 110 L CB -0.728 41.390 42.059 0.099 0.000 0.899 110 L HN 0.333 nan 8.230 nan 0.000 0.433 111 G N -0.414 108.486 108.800 0.166 0.000 2.418 111 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 111 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 111 G C 1.697 176.695 174.900 0.163 0.000 1.158 111 G CA 0.204 45.389 45.100 0.141 0.000 0.771 111 G HN 0.261 nan 8.290 nan 0.000 0.545 112 R N -1.341 119.273 120.500 0.190 0.000 2.193 112 R HA -0.100 4.240 4.340 0.001 0.000 0.229 112 R C 2.112 178.564 176.300 0.253 0.000 1.110 112 R CA 1.159 57.374 56.100 0.191 0.000 0.988 112 R CB -0.209 30.209 30.300 0.197 0.000 0.871 112 R HN 0.601 nan 8.270 nan 0.000 0.458 113 W N 0.311 121.702 121.300 0.153 0.000 2.640 113 W HA 0.116 4.777 4.660 0.001 0.000 0.271 113 W C 1.468 178.069 176.519 0.138 0.000 1.218 113 W CA 0.241 57.700 57.345 0.190 0.000 1.382 113 W CB -0.045 29.591 29.460 0.294 0.000 1.067 113 W HN -0.137 nan 8.180 nan 0.000 0.590 114 L N 0.750 122.118 121.223 0.241 0.000 2.083 114 L HA -0.221 4.120 4.340 0.001 0.000 0.209 114 L C 2.248 179.068 176.870 -0.084 0.000 1.083 114 L CA 1.048 55.919 54.840 0.051 0.000 0.752 114 L CB -0.713 41.433 42.059 0.145 0.000 0.899 114 L HN -0.016 nan 8.230 nan 0.000 0.433 115 Q N -0.067 119.719 119.800 -0.023 0.000 2.425 115 Q HA -0.015 4.326 4.340 0.001 0.000 0.204 115 Q C 0.177 176.135 176.000 -0.070 0.000 0.933 115 Q CA 0.131 55.912 55.803 -0.037 0.000 0.939 115 Q CB 0.105 28.848 28.738 0.008 0.000 1.044 115 Q HN 0.459 nan 8.270 nan 0.000 0.513 116 E N 0.633 120.763 120.200 -0.117 0.000 2.513 116 E HA -0.206 4.144 4.350 0.001 0.000 0.257 116 E C -0.641 175.944 176.600 -0.025 0.000 1.098 116 E CA 0.395 56.724 56.400 -0.119 0.000 0.752 116 E CB -1.319 28.294 29.700 -0.145 0.000 1.324 116 E HN 0.502 nan 8.360 nan 0.000 0.403 117 E N 0.975 121.186 120.200 0.018 0.000 2.397 117 E HA 0.190 4.540 4.350 0.001 0.000 0.254 117 E C -1.932 174.701 176.600 0.056 0.000 1.231 117 E CA -1.424 54.999 56.400 0.038 0.000 0.954 117 E CB 0.319 30.052 29.700 0.055 0.000 1.024 117 E HN 0.032 nan 8.360 nan 0.000 0.481 118 P HA 0.016 nan 4.420 nan 0.000 0.271 118 P C 0.313 177.659 177.300 0.077 0.000 1.216 118 P CA 0.353 63.486 63.100 0.056 0.000 0.776 118 P CB 0.783 32.509 31.700 0.043 0.000 0.881 119 G N 1.345 110.193 108.800 0.079 0.000 2.179 119 G HA2 -0.184 3.776 3.960 0.001 0.000 0.260 119 G HA3 -0.184 3.776 3.960 0.001 0.000 0.260 119 G C 0.464 175.451 174.900 0.146 0.000 0.977 119 G CA 0.130 45.287 45.100 0.096 0.000 0.641 119 G HN 0.898 nan 8.290 nan 0.000 0.533 120 A N -0.318 122.609 122.820 0.179 0.000 2.466 120 A HA 0.553 4.874 4.320 0.001 0.000 0.238 120 A C 0.267 178.035 177.584 0.307 0.000 1.074 120 A CA 0.218 52.435 52.037 0.300 0.000 0.774 120 A CB 0.243 19.452 19.000 0.350 0.000 1.015 120 A HN 1.327 nan 8.150 nan 0.000 0.498 121 F N 1.458 121.526 119.950 0.197 0.000 2.459 121 F HA 0.271 4.798 4.527 0.000 0.000 0.346 121 F C 0.688 176.451 175.800 -0.063 0.000 1.128 121 F CA -0.160 57.803 58.000 -0.061 0.000 1.268 121 F CB 0.573 39.398 39.000 -0.292 0.000 1.161 121 F HN 0.612 nan 8.300 nan 0.000 0.583 122 N N 5.159 123.333 118.700 -0.877 0.000 2.469 122 N HA 0.066 4.806 4.740 0.001 0.000 0.239 122 N C -0.594 174.605 175.510 -0.519 0.000 1.053 122 N CA -0.288 52.486 53.050 -0.460 0.000 0.937 122 N CB -0.017 38.234 38.487 -0.394 0.000 1.163 122 N HN 0.666 nan 8.380 nan 0.000 0.509 123 W N 1.749 123.134 121.300 0.143 0.000 3.316 123 W HA 0.091 4.751 4.660 0.000 0.000 0.327 123 W C 2.052 178.688 176.519 0.195 0.000 1.232 123 W CA -0.223 57.234 57.345 0.187 0.000 1.805 123 W CB 0.052 29.496 29.460 -0.026 0.000 1.090 123 W HN 0.594 nan 8.180 nan 0.000 0.654 124 S N 0.200 116.012 115.700 0.188 0.000 2.387 124 S HA -0.289 4.181 4.470 0.001 0.000 0.230 124 S C 1.844 176.321 174.600 -0.204 0.000 1.035 124 S CA 1.246 59.328 58.200 -0.196 0.000 1.014 124 S CB -0.368 62.392 63.200 -0.734 0.000 0.836 124 S HN 0.089 nan 8.310 nan 0.000 0.466 125 M N 0.396 119.950 119.600 -0.075 0.000 2.159 125 M HA 0.046 4.526 4.480 0.001 0.000 0.263 125 M C 1.982 178.271 176.300 -0.017 0.000 1.063 125 M CA 1.285 56.522 55.300 -0.105 0.000 1.110 125 M CB -1.663 30.849 32.600 -0.147 0.000 1.374 125 M HN 0.376 nan 8.290 nan 0.000 0.411 126 Y N 0.380 120.777 120.300 0.162 0.000 2.263 126 Y HA -0.068 4.482 4.550 0.001 0.000 0.292 126 Y C 2.742 178.769 175.900 0.213 0.000 1.130 126 Y CA 1.353 59.585 58.100 0.220 0.000 1.179 126 Y CB -0.822 37.847 38.460 0.349 0.000 0.998 126 Y HN 0.229 nan 8.280 nan 0.000 0.532 127 S N -0.135 115.790 115.700 0.376 0.000 2.368 127 S HA -0.246 4.224 4.470 0.001 0.000 0.225 127 S C 1.890 176.665 174.600 0.292 0.000 1.030 127 S CA 1.469 59.880 58.200 0.353 0.000 0.999 127 S CB -0.392 63.102 63.200 0.490 0.000 0.844 127 S HN 0.509 nan 8.310 nan 0.000 0.459 128 Q N 0.146 120.050 119.800 0.173 0.000 2.050 128 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 128 Q C 2.195 178.264 176.000 0.115 0.000 0.980 128 Q CA 1.419 57.291 55.803 0.114 0.000 0.840 128 Q CB -0.263 28.417 28.738 -0.097 0.000 0.898 128 Q HN 0.561 nan 8.270 nan 0.000 0.424 129 H N -0.154 118.931 119.070 0.024 0.000 2.423 129 H HA 0.000 4.556 4.556 0.000 0.000 0.297 129 H C 1.822 177.179 175.328 0.049 0.000 1.075 129 H CA 1.452 57.506 56.048 0.009 0.000 1.342 129 H CB 0.185 29.917 29.762 -0.050 0.000 1.395 129 H HN 0.299 nan 8.280 nan 0.000 0.530 130 A N -0.030 122.940 122.820 0.249 0.000 1.933 130 A HA -0.151 4.170 4.320 0.001 0.000 0.218 130 A C 2.890 180.551 177.584 0.128 0.000 1.175 130 A CA 1.322 53.477 52.037 0.196 0.000 0.628 130 A CB -1.090 18.027 19.000 0.195 0.000 0.814 130 A HN 0.564 nan 8.150 nan 0.000 0.444 131 C N -1.204 118.174 119.300 0.129 0.000 2.440 131 C HA -0.008 4.452 4.460 0.001 0.000 0.278 131 C C 2.495 177.510 174.990 0.042 0.000 1.295 131 C CA 0.783 59.859 59.018 0.097 0.000 1.738 131 C CB -1.275 26.549 27.740 0.139 0.000 1.987 131 C HN 0.557 nan 8.230 nan 0.000 0.492 132 L N 0.842 122.062 121.223 -0.006 0.000 1.989 132 L HA -0.097 4.243 4.340 0.001 0.000 0.211 132 L C 2.249 179.078 176.870 -0.069 0.000 1.071 132 L CA 1.862 56.651 54.840 -0.085 0.000 0.749 132 L CB -1.004 40.901 42.059 -0.256 0.000 0.890 132 L HN 0.323 nan 8.230 nan 0.000 0.431 133 I N -0.910 119.631 120.570 -0.049 0.000 2.252 133 I HA -0.266 3.904 4.170 0.001 0.000 0.245 133 I C 2.225 178.351 176.117 0.015 0.000 1.102 133 I CA 1.001 62.300 61.300 -0.002 0.000 1.385 133 I CB -0.326 37.714 38.000 0.066 0.000 1.064 133 I HN 0.345 nan 8.210 nan 0.000 0.414 134 E N 0.852 121.071 120.200 0.032 0.000 2.204 134 E HA -0.099 4.252 4.350 0.001 0.000 0.194 134 E C 1.528 178.141 176.600 0.022 0.000 0.989 134 E CA 0.706 57.128 56.400 0.036 0.000 0.824 134 E CB -0.207 29.522 29.700 0.049 0.000 0.756 134 E HN 0.610 nan 8.360 nan 0.000 0.477 135 G N 1.912 110.720 108.800 0.013 0.000 2.283 135 G HA2 -0.334 3.627 3.960 0.001 0.000 0.280 135 G HA3 -0.334 3.627 3.960 0.001 0.000 0.280 135 G C 0.494 175.400 174.900 0.010 0.000 1.029 135 G CA 0.854 45.958 45.100 0.007 0.000 0.840 135 G HN 0.261 nan 8.290 nan 0.000 0.505 136 K N -0.253 120.155 120.400 0.014 0.000 2.397 136 K HA 0.409 4.729 4.320 0.001 0.000 0.202 136 K C 1.767 178.372 176.600 0.008 0.000 1.022 136 K CA 0.148 56.441 56.287 0.009 0.000 1.141 136 K CB 0.417 32.921 32.500 0.006 0.000 0.857 136 K HN 1.164 nan 8.250 nan 0.000 0.514 137 G N 2.686 111.494 108.800 0.013 0.000 2.258 137 G HA2 -0.341 3.620 3.960 0.001 0.000 0.274 137 G HA3 -0.341 3.620 3.960 0.001 0.000 0.274 137 G C -0.163 174.748 174.900 0.017 0.000 1.021 137 G CA 0.608 45.717 45.100 0.014 0.000 0.798 137 G HN 0.520 nan 8.290 nan 0.000 0.507 138 E N -0.276 119.939 120.200 0.025 0.000 2.349 138 E HA 0.468 4.818 4.350 0.001 0.000 0.265 138 E C 1.250 177.879 176.600 0.048 0.000 1.064 138 E CA -0.435 55.979 56.400 0.024 0.000 0.886 138 E CB 0.579 30.294 29.700 0.025 0.000 1.036 138 E HN 0.686 nan 8.360 nan 0.000 0.413 139 C N 4.888 124.201 119.300 0.020 0.000 2.466 139 C HA 0.363 4.823 4.460 0.001 0.000 0.379 139 C C 1.775 176.789 174.990 0.040 0.000 1.251 139 C CA -0.769 58.259 59.018 0.017 0.000 2.263 139 C CB -0.281 27.405 27.740 -0.090 0.000 2.511 139 C HN 1.069 nan 8.230 nan 0.000 0.573 140 W N 1.826 123.160 121.300 0.056 0.000 2.392 140 W HA -0.082 4.578 4.660 0.001 0.000 0.279 140 W C 1.309 177.885 176.519 0.095 0.000 1.225 140 W CA 1.345 58.742 57.345 0.088 0.000 1.233 140 W CB -1.116 28.411 29.460 0.112 0.000 1.122 140 W HN 0.790 nan 8.180 nan 0.000 0.561 141 Q N 1.084 120.464 119.800 -0.699 0.000 2.167 141 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 141 Q C 1.690 177.553 176.000 -0.229 0.000 0.970 141 Q CA 2.086 57.514 55.803 -0.626 0.000 0.855 141 Q CB -0.495 27.768 28.738 -0.793 0.000 0.911 141 Q HN 0.121 nan 8.270 nan 0.000 0.438 142 D N 0.095 120.397 120.400 -0.163 0.000 2.149 142 D HA -0.122 4.518 4.640 0.001 0.000 0.201 142 D C 1.550 177.841 176.300 -0.014 0.000 0.972 142 D CA 0.943 54.894 54.000 -0.081 0.000 0.835 142 D CB -0.007 40.752 40.800 -0.068 0.000 0.966 142 D HN 0.185 nan 8.370 nan 0.000 0.476 143 K N 0.877 121.304 120.400 0.044 0.000 2.031 143 K HA -0.092 4.229 4.320 0.001 0.000 0.205 143 K C 1.755 178.441 176.600 0.145 0.000 1.049 143 K CA 0.983 57.328 56.287 0.097 0.000 0.939 143 K CB 0.145 32.736 32.500 0.152 0.000 0.717 143 K HN 0.033 nan 8.250 nan 0.000 0.438 144 E N 0.262 120.590 120.200 0.214 0.000 2.110 144 E HA -0.229 4.122 4.350 0.001 0.000 0.193 144 E C 2.179 178.846 176.600 0.112 0.000 0.988 144 E CA 0.982 57.560 56.400 0.298 0.000 0.804 144 E CB -0.047 29.886 29.700 0.388 0.000 0.745 144 E HN 0.285 nan 8.360 nan 0.000 0.458 145 R N 1.255 121.766 120.500 0.019 0.000 2.092 145 R HA -0.178 4.163 4.340 0.001 0.000 0.231 145 R C 2.373 178.667 176.300 -0.010 0.000 1.119 145 R CA 1.616 57.695 56.100 -0.036 0.000 0.970 145 R CB -0.043 30.218 30.300 -0.067 0.000 0.864 145 R HN 0.113 nan 8.270 nan 0.000 0.440 146 Q N 0.093 119.899 119.800 0.010 0.000 2.119 146 Q HA -0.167 4.173 4.340 0.001 0.000 0.201 146 Q C 2.015 178.033 176.000 0.031 0.000 0.972 146 Q CA 1.372 57.179 55.803 0.007 0.000 0.847 146 Q CB -0.048 28.688 28.738 -0.004 0.000 0.903 146 Q HN 0.359 nan 8.270 nan 0.000 0.433 147 L N 0.859 122.128 121.223 0.077 0.000 2.017 147 L HA -0.146 4.194 4.340 0.001 0.000 0.208 147 L C 2.274 179.214 176.870 0.116 0.000 1.073 147 L CA 1.750 56.657 54.840 0.112 0.000 0.745 147 L CB -0.359 41.824 42.059 0.205 0.000 0.894 147 L HN 0.110 nan 8.230 nan 0.000 0.432 148 R N -0.587 119.971 120.500 0.096 0.000 2.105 148 R HA -0.144 4.197 4.340 0.001 0.000 0.239 148 R C 2.193 178.502 176.300 0.015 0.000 1.135 148 R CA 1.330 57.449 56.100 0.031 0.000 0.967 148 R CB -0.668 29.566 30.300 -0.110 0.000 0.861 148 R HN 0.542 nan 8.270 nan 0.000 0.442 149 A N 1.069 123.892 122.820 0.004 0.000 1.930 149 A HA -0.112 4.208 4.320 0.001 0.000 0.217 149 A C 1.951 179.541 177.584 0.010 0.000 1.175 149 A CA 0.997 53.033 52.037 -0.002 0.000 0.627 149 A CB -0.192 18.801 19.000 -0.012 0.000 0.815 149 A HN 0.206 nan 8.150 nan 0.000 0.443 150 R N -0.649 119.863 120.500 0.021 0.000 2.276 150 R HA 0.111 4.452 4.340 0.001 0.000 0.196 150 R C -0.343 175.976 176.300 0.031 0.000 0.961 150 R CA 0.109 56.225 56.100 0.027 0.000 1.024 150 R CB 0.015 30.334 30.300 0.032 0.000 0.940 150 R HN 0.287 nan 8.270 nan 0.000 0.480 151 V N 3.213 123.148 119.914 0.035 0.000 2.370 151 V HA 0.029 4.149 4.120 0.001 0.000 0.257 151 V C 0.880 176.989 176.094 0.026 0.000 1.064 151 V CA 0.236 62.556 62.300 0.032 0.000 0.975 151 V CB 1.037 32.892 31.823 0.054 0.000 1.067 151 V HN 0.106 nan 8.190 nan 0.000 0.485 152 K N 4.699 125.110 120.400 0.019 0.000 2.305 152 K HA 0.123 4.443 4.320 0.001 0.000 0.199 152 K C 0.728 177.335 176.600 0.012 0.000 1.047 152 K CA 0.595 56.891 56.287 0.015 0.000 0.976 152 K CB 0.162 32.670 32.500 0.014 0.000 0.765 152 K HN 0.799 nan 8.250 nan 0.000 0.474 153 R N -1.374 119.131 120.500 0.010 0.000 2.687 153 R HA 0.386 4.726 4.340 0.001 0.000 0.265 153 R C -1.475 174.826 176.300 0.002 0.000 1.048 153 R CA -0.709 55.394 56.100 0.006 0.000 0.884 153 R CB 1.003 31.303 30.300 0.001 0.000 1.258 153 R HN -0.234 nan 8.270 nan 0.000 0.469 154 V N 3.428 123.344 119.914 0.003 0.000 2.326 154 V HA 0.410 4.531 4.120 0.001 0.000 0.281 154 V C -0.118 175.969 176.094 -0.012 0.000 1.015 154 V CA -0.630 61.669 62.300 -0.002 0.000 0.823 154 V CB 1.013 32.844 31.823 0.013 0.000 1.009 154 V HN 0.522 nan 8.190 nan 0.000 0.436 155 L N 5.766 126.976 121.223 -0.022 0.000 2.334 155 L HA 0.651 4.991 4.340 0.001 0.000 0.270 155 L C -2.517 174.327 176.870 -0.043 0.000 1.018 155 L CA -2.149 52.673 54.840 -0.030 0.000 0.811 155 L CB 2.072 44.114 42.059 -0.028 0.000 1.271 155 L HN 0.327 nan 8.230 nan 0.000 0.443 156 P HA 0.380 nan 4.420 nan 0.000 0.274 156 P C -1.022 176.239 177.300 -0.064 0.000 1.237 156 P CA -0.103 62.947 63.100 -0.084 0.000 0.793 156 P CB 1.054 32.688 31.700 -0.111 0.000 0.977 157 I N 0.636 121.174 120.570 -0.052 0.000 2.882 157 I HA 0.380 4.550 4.170 0.001 0.000 0.298 157 I C -2.066 174.103 176.117 0.087 0.000 1.462 157 I CA -0.545 60.751 61.300 -0.007 0.000 1.000 157 I CB 2.430 40.419 38.000 -0.020 0.000 1.340 157 I HN 0.193 nan 8.210 nan 0.000 0.462 158 D N 5.405 125.854 120.400 0.082 0.000 2.386 158 D HA 0.205 4.845 4.640 0.001 0.000 0.247 158 D C 0.628 176.934 176.300 0.010 0.000 1.336 158 D CA -0.289 53.799 54.000 0.146 0.000 0.976 158 D CB 2.036 42.977 40.800 0.236 0.000 1.257 158 D HN 0.398 nan 8.370 nan 0.000 0.570 159 V N 2.181 122.014 119.914 -0.134 0.000 3.186 159 V HA -0.100 4.020 4.120 0.001 0.000 0.270 159 V C 1.380 177.481 176.094 0.012 0.000 1.149 159 V CA 1.118 63.339 62.300 -0.132 0.000 1.160 159 V CB -0.763 30.904 31.823 -0.260 0.000 0.758 159 V HN 0.503 nan 8.190 nan 0.000 0.516 160 H N -0.303 118.863 119.070 0.161 0.000 2.548 160 H HA 0.264 4.820 4.556 0.001 0.000 0.268 160 H C 0.738 176.177 175.328 0.184 0.000 0.975 160 H CA 0.375 56.562 56.048 0.231 0.000 1.195 160 H CB 0.145 29.969 29.762 0.102 0.000 1.397 160 H HN 0.520 nan 8.280 nan 0.000 0.572 161 Q N 0.893 120.765 119.800 0.120 0.000 2.261 161 Q HA 0.135 4.475 4.340 0.001 0.000 0.252 161 Q C -1.675 174.076 176.000 -0.414 0.000 0.915 161 Q CA -2.073 53.675 55.803 -0.092 0.000 0.915 161 Q CB 1.237 29.961 28.738 -0.024 0.000 1.204 161 Q HN 0.098 nan 8.270 nan 0.000 0.421 162 P HA -0.153 nan 4.420 nan 0.000 0.218 162 P C -0.297 176.847 177.300 -0.261 0.000 1.146 162 P CA 1.438 64.188 63.100 -0.584 0.000 0.813 162 P CB 0.391 31.911 31.700 -0.299 0.000 0.778 163 Q N -1.456 118.244 119.800 -0.166 0.000 2.788 163 Q HA 0.197 4.537 4.340 0.001 0.000 0.261 163 Q C -1.979 173.986 176.000 -0.059 0.000 1.029 163 Q CA -1.823 53.930 55.803 -0.083 0.000 0.848 163 Q CB 0.928 29.629 28.738 -0.061 0.000 1.185 163 Q HN 0.104 nan 8.270 nan 0.000 0.482 164 P HA -0.237 nan 4.420 nan 0.000 0.218 164 P C 0.472 177.762 177.300 -0.017 0.000 1.154 164 P CA 1.452 64.541 63.100 -0.017 0.000 0.872 164 P CB 0.287 31.984 31.700 -0.005 0.000 0.790 165 L N -2.471 118.739 121.223 -0.023 0.000 2.728 165 L HA 0.326 4.666 4.340 0.001 0.000 0.235 165 L C 1.183 178.038 176.870 -0.026 0.000 1.197 165 L CA -0.152 54.673 54.840 -0.025 0.000 0.992 165 L CB -0.880 41.165 42.059 -0.023 0.000 1.263 165 L HN 0.129 nan 8.230 nan 0.000 0.484 166 G N 0.122 108.906 108.800 -0.027 0.000 2.681 166 G HA2 -0.220 3.740 3.960 0.001 0.000 0.220 166 G HA3 -0.220 3.740 3.960 0.001 0.000 0.220 166 G C 0.459 175.345 174.900 -0.025 0.000 1.353 166 G CA -0.124 44.961 45.100 -0.026 0.000 0.872 166 G HN 0.190 nan 8.290 nan 0.000 0.557 167 A N -1.285 121.522 122.820 -0.022 0.000 1.887 167 A HA 0.575 4.895 4.320 0.001 0.000 0.210 167 A C 2.380 179.954 177.584 -0.016 0.000 1.221 167 A CA 1.897 53.922 52.037 -0.019 0.000 0.635 167 A CB -0.393 18.596 19.000 -0.018 0.000 0.881 167 A HN 2.318 nan 8.150 nan 0.000 0.456 168 G N 0.799 109.589 108.800 -0.015 0.000 3.523 168 G HA2 0.349 4.310 3.960 0.001 0.000 0.270 168 G HA3 0.349 4.310 3.960 0.001 0.000 0.270 168 G C 0.527 175.420 174.900 -0.013 0.000 1.134 168 G CA 0.595 45.687 45.100 -0.013 0.000 0.825 168 G HN 0.740 nan 8.290 nan 0.000 0.534 169 S N 0.408 116.099 115.700 -0.015 0.000 2.593 169 S HA 0.038 4.508 4.470 0.001 0.000 0.303 169 S C -1.032 173.562 174.600 -0.010 0.000 1.267 169 S CA -0.256 57.935 58.200 -0.015 0.000 1.047 169 S CB 1.246 64.436 63.200 -0.017 0.000 0.777 169 S HN 0.063 nan 8.310 nan 0.000 0.498 170 P HA 0.207 nan 4.420 nan 0.000 0.229 170 P C 0.263 177.561 177.300 -0.003 0.000 1.160 170 P CA 0.846 63.943 63.100 -0.006 0.000 0.777 170 P CB -0.126 31.570 31.700 -0.006 0.000 0.814 171 A N 1.356 124.172 122.820 -0.006 0.000 2.492 171 A HA 0.313 4.633 4.320 0.001 0.000 0.254 171 A C -2.153 175.431 177.584 0.001 0.000 1.091 171 A CA -1.023 51.012 52.037 -0.004 0.000 0.768 171 A CB -0.837 18.157 19.000 -0.010 0.000 1.028 171 A HN 0.047 nan 8.150 nan 0.000 0.498 172 P HA 0.270 nan 4.420 nan 0.000 0.265 172 P C -0.896 176.412 177.300 0.012 0.000 1.222 172 P CA 0.523 63.631 63.100 0.013 0.000 0.767 172 P CB 0.301 32.015 31.700 0.024 0.000 0.801 173 L N 5.734 126.963 121.223 0.009 0.000 2.362 173 L HA 0.576 4.916 4.340 0.001 0.000 0.271 173 L C -1.666 175.210 176.870 0.010 0.000 1.002 173 L CA -1.976 52.868 54.840 0.007 0.000 0.818 173 L CB 1.845 43.904 42.059 -0.000 0.000 1.298 173 L HN 0.294 nan 8.230 nan 0.000 0.420 174 P HA 0.386 nan 4.420 nan 0.000 0.281 174 P C -0.900 176.414 177.300 0.024 0.000 1.249 174 P CA -0.484 62.623 63.100 0.011 0.000 0.810 174 P CB 1.494 33.199 31.700 0.007 0.000 1.008 175 A N 1.592 124.424 122.820 0.020 0.000 2.351 175 A HA 0.149 4.469 4.320 0.001 0.000 0.257 175 A C 0.946 178.563 177.584 0.054 0.000 1.087 175 A CA -0.295 51.758 52.037 0.027 0.000 0.798 175 A CB -0.007 18.989 19.000 -0.006 0.000 1.033 175 A HN 0.558 nan 8.150 nan 0.000 0.488 176 D N 0.142 120.602 120.400 0.101 0.000 2.234 176 D HA 0.276 4.916 4.640 0.001 0.000 0.205 176 D C 0.641 177.043 176.300 0.169 0.000 0.962 176 D CA 1.944 56.060 54.000 0.193 0.000 0.855 176 D CB 0.124 41.156 40.800 0.388 0.000 0.951 176 D HN 0.752 nan 8.370 nan 0.000 0.500 177 A N -0.404 122.413 122.820 -0.005 0.000 2.606 177 A HA 0.667 4.987 4.320 0.001 0.000 0.293 177 A C -1.605 175.906 177.584 -0.121 0.000 1.082 177 A CA -0.625 51.375 52.037 -0.062 0.000 0.685 177 A CB 1.121 19.985 19.000 -0.228 0.000 1.284 177 A HN 0.033 nan 8.150 nan 0.000 0.408 178 L N 0.773 121.968 121.223 -0.046 0.000 2.370 178 L HA 0.795 5.136 4.340 0.001 0.000 0.266 178 L C -1.101 175.736 176.870 -0.055 0.000 1.002 178 L CA -1.090 53.718 54.840 -0.054 0.000 0.818 178 L CB 2.185 44.239 42.059 -0.009 0.000 1.325 178 L HN 0.490 nan 8.230 nan 0.000 0.418 179 V N 1.056 120.927 119.914 -0.072 0.000 2.760 179 V HA 0.613 4.733 4.120 0.001 0.000 0.309 179 V C -0.697 175.347 176.094 -0.084 0.000 1.077 179 V CA -0.442 61.820 62.300 -0.063 0.000 0.910 179 V CB 2.117 33.907 31.823 -0.055 0.000 1.008 179 V HN 0.770 nan 8.190 nan 0.000 0.424 180 S N 2.780 118.429 115.700 -0.085 0.000 2.603 180 S HA 0.832 5.302 4.470 0.001 0.000 0.274 180 S C -0.978 173.558 174.600 -0.107 0.000 1.168 180 S CA 0.128 58.273 58.200 -0.092 0.000 0.963 180 S CB 1.515 64.662 63.200 -0.088 0.000 1.078 180 S HN 1.395 nan 8.310 nan 0.000 0.477 181 A N 3.169 125.938 122.820 -0.085 0.000 2.335 181 A HA 0.777 5.097 4.320 0.001 0.000 0.304 181 A C -0.275 177.347 177.584 0.065 0.000 1.118 181 A CA -0.573 51.400 52.037 -0.107 0.000 0.757 181 A CB -0.248 18.797 19.000 0.076 0.000 1.188 181 A HN 1.452 nan 8.150 nan 0.000 0.460 182 F N 0.416 120.384 119.950 0.031 0.000 3.074 182 F HA -0.287 4.240 4.527 0.000 0.000 0.287 182 F C 1.367 177.194 175.800 0.044 0.000 0.932 182 F CA 0.865 58.895 58.000 0.050 0.000 0.995 182 F CB -1.754 37.292 39.000 0.076 0.000 0.966 182 F HN 0.717 nan 8.300 nan 0.000 0.721 183 C N -0.392 118.976 119.300 0.113 0.000 2.617 183 C HA 0.218 4.678 4.460 0.001 0.000 0.297 183 C C 2.576 177.602 174.990 0.061 0.000 1.689 183 C CA 0.822 59.867 59.018 0.045 0.000 2.073 183 C CB -1.044 26.666 27.740 -0.049 0.000 1.751 183 C HN 0.510 nan 8.230 nan 0.000 0.731 184 L N 2.456 123.696 121.223 0.027 0.000 1.976 184 L HA -0.208 4.133 4.340 0.001 0.000 0.223 184 L C 2.831 179.882 176.870 0.300 0.000 1.081 184 L CA 2.684 57.527 54.840 0.006 0.000 0.784 184 L CB -1.285 40.598 42.059 -0.294 0.000 0.896 184 L HN 0.621 nan 8.230 nan 0.000 0.438 185 E N 1.098 121.628 120.200 0.550 0.000 2.265 185 E HA -0.201 4.149 4.350 0.001 0.000 0.196 185 E C 1.787 178.600 176.600 0.353 0.000 0.996 185 E CA 1.469 58.164 56.400 0.493 0.000 0.832 185 E CB -0.123 29.791 29.700 0.357 0.000 0.756 185 E HN 0.501 nan 8.360 nan 0.000 0.491 186 A N 1.224 124.248 122.820 0.340 0.000 2.251 186 A HA 0.167 4.487 4.320 0.001 0.000 0.209 186 A C 1.924 179.741 177.584 0.389 0.000 1.187 186 A CA 0.652 52.939 52.037 0.416 0.000 0.823 186 A CB 0.054 19.345 19.000 0.484 0.000 0.846 186 A HN 0.278 nan 8.150 nan 0.000 0.486 187 V N -4.265 115.798 119.914 0.248 0.000 3.346 187 V HA 0.378 4.498 4.120 0.001 0.000 0.309 187 V C 0.049 176.315 176.094 0.287 0.000 1.457 187 V CA 0.073 62.486 62.300 0.189 0.000 1.069 187 V CB -0.134 31.636 31.823 -0.089 0.000 0.944 187 V HN 0.130 nan 8.190 nan 0.000 0.449 188 S N 1.926 117.793 115.700 0.279 0.000 2.473 188 S HA 0.617 5.087 4.470 0.001 0.000 0.307 188 S C -2.082 172.630 174.600 0.187 0.000 1.094 188 S CA -0.738 57.619 58.200 0.263 0.000 1.070 188 S CB 2.060 65.448 63.200 0.312 0.000 1.019 188 S HN 0.187 nan 8.310 nan 0.000 0.480 189 P HA 0.015 nan 4.420 nan 0.000 0.221 189 P C -0.310 177.040 177.300 0.084 0.000 1.150 189 P CA 1.072 64.224 63.100 0.086 0.000 0.800 189 P CB 0.032 31.758 31.700 0.044 0.000 0.787 190 D N -4.366 116.090 120.400 0.093 0.000 2.677 190 D HA 0.127 4.768 4.640 0.001 0.000 0.298 190 D C 0.456 176.815 176.300 0.099 0.000 1.250 190 D CA -0.813 53.231 54.000 0.073 0.000 0.888 190 D CB -0.106 40.724 40.800 0.049 0.000 1.397 190 D HN -0.321 nan 8.370 nan 0.000 0.461 191 L N 0.699 121.953 121.223 0.052 0.000 2.013 191 L HA -0.029 4.312 4.340 0.001 0.000 0.212 191 L C 2.262 179.217 176.870 0.142 0.000 1.073 191 L CA 2.739 57.613 54.840 0.056 0.000 0.753 191 L CB -1.197 40.858 42.059 -0.008 0.000 0.890 191 L HN 0.707 nan 8.230 nan 0.000 0.432 192 A N -1.860 121.013 122.820 0.089 0.000 1.892 192 A HA -0.291 4.029 4.320 0.001 0.000 0.218 192 A C 2.555 180.189 177.584 0.084 0.000 1.188 192 A CA 2.292 54.374 52.037 0.075 0.000 0.631 192 A CB -1.271 17.757 19.000 0.046 0.000 0.822 192 A HN 0.517 nan 8.150 nan 0.000 0.447 193 S N -1.855 113.903 115.700 0.096 0.000 2.382 193 S HA -0.149 4.321 4.470 0.001 0.000 0.228 193 S C 1.721 176.394 174.600 0.122 0.000 1.027 193 S CA 1.495 59.750 58.200 0.091 0.000 0.991 193 S CB -0.537 62.718 63.200 0.091 0.000 0.823 193 S HN 0.566 nan 8.310 nan 0.000 0.469 194 F N 2.188 122.151 119.950 0.022 0.000 2.102 194 F HA -0.092 4.435 4.527 0.001 0.000 0.298 194 F C 2.447 178.231 175.800 -0.028 0.000 1.105 194 F CA 2.143 60.150 58.000 0.013 0.000 1.239 194 F CB -0.680 38.331 39.000 0.019 0.000 0.991 194 F HN 0.251 nan 8.300 nan 0.000 0.474 195 Q N 0.794 120.690 119.800 0.160 0.000 2.050 195 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 195 Q C 2.302 178.234 176.000 -0.113 0.000 0.980 195 Q CA 1.983 57.811 55.803 0.042 0.000 0.840 195 Q CB -0.348 28.441 28.738 0.085 0.000 0.898 195 Q HN 0.356 nan 8.270 nan 0.000 0.424 196 R N -0.559 119.856 120.500 -0.141 0.000 2.081 196 R HA -0.031 4.310 4.340 0.001 0.000 0.235 196 R C 2.229 178.111 176.300 -0.698 0.000 1.131 196 R CA 1.314 57.217 56.100 -0.329 0.000 0.960 196 R CB -0.561 29.594 30.300 -0.240 0.000 0.856 196 R HN 0.384 nan 8.270 nan 0.000 0.436 197 A N 0.727 123.263 122.820 -0.474 0.000 1.908 197 A HA -0.176 4.144 4.320 0.001 0.000 0.218 197 A C 2.008 179.385 177.584 -0.346 0.000 1.181 197 A CA 1.282 53.065 52.037 -0.423 0.000 0.627 197 A CB -0.581 18.238 19.000 -0.300 0.000 0.818 197 A HN 0.283 nan 8.150 nan 0.000 0.445 198 L N 0.121 121.123 121.223 -0.369 0.000 2.046 198 L HA -0.166 4.175 4.340 0.001 0.000 0.208 198 L C 1.594 178.410 176.870 -0.090 0.000 1.077 198 L CA 2.515 57.207 54.840 -0.247 0.000 0.747 198 L CB -0.699 41.207 42.059 -0.256 0.000 0.896 198 L HN 0.338 nan 8.230 nan 0.000 0.432 199 D N -1.196 119.136 120.400 -0.113 0.000 2.117 199 D HA -0.193 4.447 4.640 0.001 0.000 0.197 199 D C 2.028 178.376 176.300 0.080 0.000 0.987 199 D CA 1.743 55.733 54.000 -0.017 0.000 0.829 199 D CB -0.290 40.500 40.800 -0.017 0.000 0.961 199 D HN 0.602 nan 8.370 nan 0.000 0.460 200 H N 0.393 119.445 119.070 -0.030 0.000 2.353 200 H HA -0.049 4.507 4.556 0.001 0.000 0.300 200 H C 2.383 177.691 175.328 -0.035 0.000 1.090 200 H CA 1.055 57.085 56.048 -0.029 0.000 1.327 200 H CB -0.019 29.724 29.762 -0.031 0.000 1.383 200 H HN 0.240 nan 8.280 nan 0.000 0.508 201 I N -1.150 119.466 120.570 0.076 0.000 2.617 201 I HA -0.074 4.096 4.170 0.001 0.000 0.256 201 I C 1.680 177.822 176.117 0.041 0.000 1.167 201 I CA 1.103 62.420 61.300 0.028 0.000 1.469 201 I CB -0.239 37.749 38.000 -0.020 0.000 1.098 201 I HN -0.023 nan 8.210 nan 0.000 0.436 202 T N 1.311 115.901 114.554 0.060 0.000 2.962 202 T HA -0.121 4.230 4.350 0.001 0.000 0.270 202 T C 1.936 176.638 174.700 0.004 0.000 1.088 202 T CA 1.969 64.107 62.100 0.064 0.000 1.127 202 T CB -0.563 68.327 68.868 0.036 0.000 0.883 202 T HN 0.715 nan 8.240 nan 0.000 0.493 203 T N 0.606 115.167 114.554 0.012 0.000 2.995 203 T HA 0.105 4.455 4.350 0.001 0.000 0.269 203 T C 1.836 176.533 174.700 -0.005 0.000 1.091 203 T CA 0.521 62.618 62.100 -0.004 0.000 1.128 203 T CB -0.527 68.343 68.868 0.004 0.000 0.891 203 T HN 0.350 nan 8.240 nan 0.000 0.492 204 L N -0.299 120.926 121.223 0.004 0.000 2.418 204 L HA 0.356 4.697 4.340 0.001 0.000 0.218 204 L C 0.866 177.738 176.870 0.004 0.000 1.125 204 L CA -0.130 54.711 54.840 0.000 0.000 0.835 204 L CB -0.321 41.737 42.059 -0.002 0.000 0.953 204 L HN 0.269 nan 8.230 nan 0.000 0.454 205 L N 1.162 122.390 121.223 0.010 0.000 2.292 205 L HA 0.279 4.620 4.340 0.001 0.000 0.284 205 L C 0.527 177.394 176.870 -0.006 0.000 1.065 205 L CA -0.186 54.663 54.840 0.016 0.000 0.806 205 L CB 0.727 42.817 42.059 0.051 0.000 1.175 205 L HN 0.073 nan 8.230 nan 0.000 0.431 206 R N 5.727 126.229 120.500 0.004 0.000 2.594 206 R HA 0.344 4.685 4.340 0.001 0.000 0.272 206 R C -2.547 173.734 176.300 -0.031 0.000 1.074 206 R CA -1.270 54.826 56.100 -0.007 0.000 1.105 206 R CB 0.293 30.602 30.300 0.016 0.000 1.008 206 R HN 0.463 nan 8.270 nan 0.000 0.472 207 P HA 0.036 nan 4.420 nan 0.000 0.266 207 P C 0.209 177.471 177.300 -0.063 0.000 1.195 207 P CA 1.318 64.377 63.100 -0.068 0.000 0.768 207 P CB 0.481 32.148 31.700 -0.056 0.000 0.838 208 G N 1.590 110.333 108.800 -0.096 0.000 2.184 208 G HA2 -0.190 3.770 3.960 0.001 0.000 0.264 208 G HA3 -0.190 3.770 3.960 0.001 0.000 0.264 208 G C 0.682 175.472 174.900 -0.185 0.000 0.975 208 G CA -0.038 44.994 45.100 -0.114 0.000 0.642 208 G HN 0.886 nan 8.290 nan 0.000 0.536 209 G N -1.139 107.584 108.800 -0.128 0.000 2.621 209 G HA2 0.530 4.490 3.960 0.001 0.000 0.271 209 G HA3 0.530 4.490 3.960 0.001 0.000 0.271 209 G C -0.397 174.379 174.900 -0.206 0.000 1.236 209 G CA -0.354 44.693 45.100 -0.088 0.000 0.958 209 G HN 0.422 nan 8.290 nan 0.000 0.512 210 H N -1.056 118.124 119.070 0.185 0.000 2.572 210 H HA 0.456 5.012 4.556 0.001 0.000 0.359 210 H C -1.026 174.388 175.328 0.144 0.000 1.134 210 H CA -0.494 55.686 56.048 0.220 0.000 1.187 210 H CB 2.214 32.140 29.762 0.273 0.000 1.597 210 H HN 0.338 nan 8.280 nan 0.000 0.524 211 L N 3.601 124.976 121.223 0.254 0.000 2.356 211 L HA 0.327 4.667 4.340 0.001 0.000 0.277 211 L C -1.649 175.223 176.870 0.005 0.000 0.996 211 L CA -0.588 54.288 54.840 0.060 0.000 0.822 211 L CB 1.177 43.172 42.059 -0.106 0.000 1.256 211 L HN 0.395 nan 8.230 nan 0.000 0.413 212 L N 6.477 127.670 121.223 -0.050 0.000 2.301 212 L HA 0.452 4.792 4.340 0.001 0.000 0.278 212 L C -0.807 175.994 176.870 -0.116 0.000 1.022 212 L CA -0.334 54.441 54.840 -0.109 0.000 0.854 212 L CB 1.157 43.187 42.059 -0.049 0.000 1.226 212 L HN 0.617 nan 8.230 nan 0.000 0.429 213 L N 5.162 126.269 121.223 -0.193 0.000 2.313 213 L HA 0.628 4.968 4.340 0.001 0.000 0.283 213 L C -0.529 176.263 176.870 -0.130 0.000 1.013 213 L CA 0.042 54.820 54.840 -0.103 0.000 0.816 213 L CB 1.509 43.561 42.059 -0.010 0.000 1.236 213 L HN 0.373 nan 8.230 nan 0.000 0.419 214 I N 4.325 124.736 120.570 -0.265 0.000 2.569 214 I HA 0.849 5.020 4.170 0.001 0.000 0.296 214 I C 0.280 175.720 176.117 -1.129 0.000 1.028 214 I CA -0.465 60.488 61.300 -0.579 0.000 1.082 214 I CB 2.047 39.870 38.000 -0.295 0.000 1.264 214 I HN 0.742 nan 8.210 nan 0.000 0.429 215 G N 3.046 110.774 108.800 -1.788 0.000 2.550 215 G HA2 0.670 4.630 3.960 0.001 0.000 0.293 215 G HA3 0.670 4.630 3.960 0.001 0.000 0.293 215 G C -1.869 172.648 174.900 -0.638 0.000 1.402 215 G CA -0.590 43.715 45.100 -1.325 0.000 0.784 215 G HN 0.732 nan 8.290 nan 0.000 0.482 216 A N -0.217 122.654 122.820 0.085 0.000 2.328 216 A HA 0.717 5.037 4.320 0.001 0.000 0.284 216 A C -0.084 177.670 177.584 0.284 0.000 1.160 216 A CA -0.278 51.930 52.037 0.284 0.000 0.818 216 A CB 0.290 19.474 19.000 0.308 0.000 1.087 216 A HN 0.624 nan 8.150 nan 0.000 0.504 217 L N 2.295 123.659 121.223 0.235 0.000 2.289 217 L HA 0.321 4.661 4.340 0.001 0.000 0.285 217 L C 0.137 177.054 176.870 0.080 0.000 1.049 217 L CA -0.450 54.499 54.840 0.182 0.000 0.804 217 L CB 0.970 43.128 42.059 0.166 0.000 1.195 217 L HN 0.841 nan 8.230 nan 0.000 0.428 218 E N 1.305 121.531 120.200 0.044 0.000 2.328 218 E HA -0.254 4.097 4.350 0.001 0.000 0.233 218 E C -0.174 176.436 176.600 0.017 0.000 1.219 218 E CA 0.840 57.250 56.400 0.018 0.000 0.717 218 E CB -1.053 28.649 29.700 0.004 0.000 1.210 218 E HN 0.721 nan 8.360 nan 0.000 0.381 219 E N -0.036 120.185 120.200 0.034 0.000 2.202 219 E HA 0.438 4.788 4.350 0.001 0.000 0.272 219 E C 0.674 177.304 176.600 0.050 0.000 0.951 219 E CA 0.288 56.691 56.400 0.005 0.000 0.813 219 E CB 1.044 30.754 29.700 0.018 0.000 1.151 219 E HN 0.066 nan 8.360 nan 0.000 0.398 220 S N 3.321 119.044 115.700 0.038 0.000 2.628 220 S HA 0.229 4.699 4.470 0.001 0.000 0.246 220 S C -0.210 174.565 174.600 0.291 0.000 1.062 220 S CA -0.742 57.559 58.200 0.169 0.000 1.028 220 S CB 0.161 63.493 63.200 0.221 0.000 0.985 220 S HN 0.617 nan 8.310 nan 0.000 0.551 221 W N 0.359 121.733 121.300 0.124 0.000 3.153 221 W HA 0.667 5.327 4.660 0.001 0.000 0.316 221 W C -2.238 174.394 176.519 0.189 0.000 1.255 221 W CA -1.565 55.837 57.345 0.094 0.000 1.192 221 W CB 0.213 29.685 29.460 0.019 0.000 1.400 221 W HN 0.189 nan 8.180 nan 0.000 0.568 222 Y N 0.149 120.616 120.300 0.279 0.000 2.558 222 Y HA 0.729 5.279 4.550 0.001 0.000 0.333 222 Y C -1.905 174.173 175.900 0.298 0.000 1.125 222 Y CA -1.719 56.456 58.100 0.124 0.000 1.039 222 Y CB 0.859 39.337 38.460 0.030 0.000 1.331 222 Y HN 0.419 nan 8.280 nan 0.000 0.456 223 L N 3.371 124.791 121.223 0.330 0.000 2.360 223 L HA 0.903 5.243 4.340 0.001 0.000 0.271 223 L C 0.013 176.986 176.870 0.172 0.000 1.057 223 L CA -1.055 53.886 54.840 0.168 0.000 0.803 223 L CB 1.957 44.136 42.059 0.199 0.000 1.207 223 L HN 0.964 nan 8.230 nan 0.000 0.445 224 A N 1.912 124.741 122.820 0.015 0.000 3.370 224 A HA 0.632 4.953 4.320 0.001 0.000 0.295 224 A C 0.330 177.830 177.584 -0.140 0.000 1.030 224 A CA 0.143 52.123 52.037 -0.095 0.000 0.883 224 A CB 0.108 18.878 19.000 -0.384 0.000 1.191 224 A HN 1.005 nan 8.150 nan 0.000 0.507 225 G N 0.780 109.546 108.800 -0.058 0.000 2.527 225 G HA2 -0.258 3.702 3.960 0.001 0.000 0.262 225 G HA3 -0.258 3.702 3.960 0.001 0.000 0.262 225 G C 0.697 175.578 174.900 -0.032 0.000 1.153 225 G CA 0.324 45.397 45.100 -0.044 0.000 0.954 225 G HN 0.404 nan 8.290 nan 0.000 0.552 226 E N 1.509 121.692 120.200 -0.028 0.000 2.347 226 E HA 0.260 4.610 4.350 0.001 0.000 0.196 226 E C 1.549 178.129 176.600 -0.033 0.000 1.008 226 E CA 1.000 57.387 56.400 -0.022 0.000 0.852 226 E CB -0.233 29.462 29.700 -0.008 0.000 0.783 226 E HN 0.983 nan 8.360 nan 0.000 0.505 227 A N 1.612 124.406 122.820 -0.044 0.000 2.309 227 A HA 0.413 4.733 4.320 0.001 0.000 0.298 227 A C 0.148 177.668 177.584 -0.106 0.000 1.165 227 A CA -0.387 51.609 52.037 -0.067 0.000 0.821 227 A CB 0.484 19.457 19.000 -0.045 0.000 1.102 227 A HN 0.036 nan 8.150 nan 0.000 0.500 228 R N 3.382 123.806 120.500 -0.127 0.000 2.393 228 R HA 0.520 4.860 4.340 0.001 0.000 0.315 228 R C -1.509 174.666 176.300 -0.208 0.000 0.952 228 R CA -0.607 55.416 56.100 -0.128 0.000 0.842 228 R CB 0.578 30.817 30.300 -0.102 0.000 1.163 228 R HN 0.559 nan 8.270 nan 0.000 0.450 229 L N 3.318 124.333 121.223 -0.346 0.000 2.325 229 L HA 0.428 4.768 4.340 0.001 0.000 0.278 229 L C 0.464 177.260 176.870 -0.123 0.000 1.023 229 L CA -0.507 54.089 54.840 -0.408 0.000 0.811 229 L CB 1.550 43.115 42.059 -0.824 0.000 1.249 229 L HN 0.703 nan 8.230 nan 0.000 0.431 230 T N 2.142 116.689 114.554 -0.012 0.000 2.909 230 T HA 0.616 4.966 4.350 0.001 0.000 0.289 230 T C -0.024 174.787 174.700 0.185 0.000 1.005 230 T CA -0.239 61.927 62.100 0.110 0.000 1.084 230 T CB 1.574 70.494 68.868 0.087 0.000 0.975 230 T HN 0.315 nan 8.240 nan 0.000 0.509 231 V N 2.473 122.517 119.914 0.216 0.000 2.841 231 V HA 0.459 4.579 4.120 0.001 0.000 0.310 231 V C -0.265 175.931 176.094 0.170 0.000 1.090 231 V CA -0.997 61.446 62.300 0.238 0.000 0.930 231 V CB 2.128 34.118 31.823 0.277 0.000 1.014 231 V HN 0.661 nan 8.190 nan 0.000 0.425 232 V N 6.531 126.536 119.914 0.152 0.000 2.389 232 V HA 0.435 4.555 4.120 0.001 0.000 0.264 232 V C -1.999 174.116 176.094 0.036 0.000 1.049 232 V CA -1.887 60.464 62.300 0.084 0.000 0.932 232 V CB 1.490 33.356 31.823 0.072 0.000 1.011 232 V HN 0.838 nan 8.190 nan 0.000 0.475 233 P HA 0.130 nan 4.420 nan 0.000 0.269 233 P C -0.420 176.848 177.300 -0.053 0.000 1.263 233 P CA 0.395 63.500 63.100 0.009 0.000 0.813 233 P CB 0.904 32.618 31.700 0.023 0.000 0.868 234 V N 1.689 121.551 119.914 -0.087 0.000 2.881 234 V HA 0.825 4.945 4.120 0.001 0.000 0.316 234 V C 0.157 176.174 176.094 -0.129 0.000 1.070 234 V CA -0.849 61.341 62.300 -0.183 0.000 0.976 234 V CB 1.695 33.284 31.823 -0.389 0.000 1.038 234 V HN 0.611 nan 8.190 nan 0.000 0.446 235 S N 0.801 116.407 115.700 -0.158 0.000 2.739 235 S HA 0.478 4.948 4.470 0.001 0.000 0.306 235 S C 0.794 175.288 174.600 -0.176 0.000 1.115 235 S CA 0.152 58.282 58.200 -0.116 0.000 0.985 235 S CB 1.653 64.803 63.200 -0.083 0.000 1.133 235 S HN 0.992 nan 8.310 nan 0.000 0.541 236 E N 0.537 120.664 120.200 -0.122 0.000 2.051 236 E HA -0.197 4.153 4.350 0.001 0.000 0.192 236 E C 1.677 178.187 176.600 -0.149 0.000 0.991 236 E CA 1.493 57.808 56.400 -0.142 0.000 0.799 236 E CB -0.239 29.434 29.700 -0.045 0.000 0.748 236 E HN 0.791 nan 8.360 nan 0.000 0.449 237 E N 0.206 120.346 120.200 -0.101 0.000 2.077 237 E HA -0.215 4.135 4.350 0.001 0.000 0.193 237 E C 2.086 178.622 176.600 -0.106 0.000 0.989 237 E CA 1.224 57.573 56.400 -0.085 0.000 0.800 237 E CB -0.026 29.639 29.700 -0.058 0.000 0.746 237 E HN 0.360 nan 8.360 nan 0.000 0.452 238 E N 0.134 120.255 120.200 -0.133 0.000 2.110 238 E HA -0.152 4.198 4.350 0.001 0.000 0.193 238 E C 2.113 178.605 176.600 -0.180 0.000 0.988 238 E CA 0.839 57.151 56.400 -0.146 0.000 0.804 238 E CB 0.148 29.743 29.700 -0.175 0.000 0.745 238 E HN 0.064 nan 8.360 nan 0.000 0.458 239 V N 0.962 120.711 119.914 -0.274 0.000 2.453 239 V HA -0.212 3.909 4.120 0.001 0.000 0.247 239 V C 2.380 178.364 176.094 -0.183 0.000 1.048 239 V CA 1.625 63.732 62.300 -0.322 0.000 1.049 239 V CB -0.386 31.001 31.823 -0.726 0.000 0.672 239 V HN 0.198 nan 8.190 nan 0.000 0.457 240 R N 0.318 120.723 120.500 -0.159 0.000 2.070 240 R HA -0.198 4.142 4.340 0.001 0.000 0.233 240 R C 2.286 178.556 176.300 -0.051 0.000 1.137 240 R CA 2.098 58.140 56.100 -0.097 0.000 0.945 240 R CB -0.254 30.000 30.300 -0.077 0.000 0.845 240 R HN 0.579 nan 8.270 nan 0.000 0.430 241 E N -0.063 120.111 120.200 -0.045 0.000 2.118 241 E HA -0.209 4.141 4.350 0.001 0.000 0.195 241 E C 1.899 178.506 176.600 0.011 0.000 0.992 241 E CA 1.376 57.765 56.400 -0.017 0.000 0.804 241 E CB -0.127 29.560 29.700 -0.022 0.000 0.741 241 E HN 0.502 nan 8.360 nan 0.000 0.458 242 A N 0.782 123.617 122.820 0.024 0.000 1.930 242 A HA -0.131 4.189 4.320 0.001 0.000 0.217 242 A C 2.142 179.781 177.584 0.091 0.000 1.175 242 A CA 0.933 53.021 52.037 0.086 0.000 0.627 242 A CB -0.480 18.639 19.000 0.197 0.000 0.815 242 A HN 0.136 nan 8.150 nan 0.000 0.443 243 L N -0.645 120.611 121.223 0.056 0.000 2.093 243 L HA -0.139 4.201 4.340 0.001 0.000 0.208 243 L C 2.512 179.498 176.870 0.193 0.000 1.085 243 L CA 0.885 55.776 54.840 0.084 0.000 0.755 243 L CB -0.473 41.538 42.059 -0.080 0.000 0.904 243 L HN 0.244 nan 8.230 nan 0.000 0.435 244 V N -0.115 119.852 119.914 0.088 0.000 2.270 244 V HA -0.264 3.857 4.120 0.001 0.000 0.245 244 V C 2.486 178.612 176.094 0.053 0.000 1.043 244 V CA 1.708 64.047 62.300 0.065 0.000 1.014 244 V CB -0.612 31.224 31.823 0.022 0.000 0.645 244 V HN 0.410 nan 8.190 nan 0.000 0.447 245 R N 0.089 120.617 120.500 0.047 0.000 2.249 245 R HA -0.095 4.245 4.340 0.001 0.000 0.230 245 R C 2.103 178.421 176.300 0.029 0.000 1.121 245 R CA 1.394 57.513 56.100 0.031 0.000 0.997 245 R CB -0.324 29.995 30.300 0.032 0.000 0.867 245 R HN 0.402 nan 8.270 nan 0.000 0.465 246 S N -0.732 115.010 115.700 0.070 0.000 2.575 246 S HA 0.154 4.624 4.470 0.001 0.000 0.215 246 S C 0.753 175.287 174.600 -0.110 0.000 0.966 246 S CA 0.524 58.747 58.200 0.038 0.000 0.911 246 S CB 1.229 64.536 63.200 0.178 0.000 0.780 246 S HN 0.621 nan 8.310 nan 0.000 0.514 247 G N 1.177 109.928 108.800 -0.082 0.000 2.325 247 G HA2 -0.219 3.741 3.960 0.001 0.000 0.248 247 G HA3 -0.219 3.741 3.960 0.001 0.000 0.248 247 G C -0.587 174.136 174.900 -0.294 0.000 1.108 247 G CA -0.539 44.454 45.100 -0.177 0.000 0.881 247 G HN 0.410 nan 8.290 nan 0.000 0.494 248 Y N -0.855 119.413 120.300 -0.052 0.000 2.462 248 Y HA 0.631 5.181 4.550 0.001 0.000 0.346 248 Y C 0.397 176.251 175.900 -0.078 0.000 0.976 248 Y CA -1.140 56.920 58.100 -0.066 0.000 1.044 248 Y CB 1.971 40.394 38.460 -0.061 0.000 1.230 248 Y HN 0.183 nan 8.280 nan 0.000 0.455 249 K N 2.358 122.808 120.400 0.082 0.000 2.253 249 K HA 0.539 4.859 4.320 0.001 0.000 0.277 249 K C -1.419 175.145 176.600 -0.059 0.000 1.053 249 K CA -0.490 55.788 56.287 -0.014 0.000 0.892 249 K CB 0.700 33.165 32.500 -0.059 0.000 1.102 249 K HN 0.526 nan 8.250 nan 0.000 0.469 250 V N 6.774 126.643 119.914 -0.075 0.000 2.421 250 V HA 0.056 4.177 4.120 0.001 0.000 0.271 250 V C 1.321 177.290 176.094 -0.207 0.000 1.031 250 V CA -0.239 61.983 62.300 -0.130 0.000 1.032 250 V CB 0.624 32.393 31.823 -0.090 0.000 1.009 250 V HN 0.808 nan 8.190 nan 0.000 0.477 251 R N 2.524 122.795 120.500 -0.381 0.000 2.100 251 R HA 0.138 4.478 4.340 0.001 0.000 0.220 251 R C 0.269 176.385 176.300 -0.308 0.000 1.091 251 R CA 0.589 56.340 56.100 -0.582 0.000 0.986 251 R CB 0.050 29.438 30.300 -1.520 0.000 0.888 251 R HN 0.827 nan 8.270 nan 0.000 0.444 252 D N -1.210 119.115 120.400 -0.125 0.000 2.717 252 D HA 0.344 4.984 4.640 0.001 0.000 0.223 252 D C -2.013 174.334 176.300 0.078 0.000 1.240 252 D CA -0.588 53.467 54.000 0.092 0.000 0.801 252 D CB 1.316 42.334 40.800 0.363 0.000 1.556 252 D HN -0.163 nan 8.370 nan 0.000 0.462 253 L N 2.975 124.274 121.223 0.127 0.000 2.611 253 L HA 0.515 4.855 4.340 0.001 0.000 0.263 253 L C -1.434 175.582 176.870 0.242 0.000 0.969 253 L CA -0.182 54.740 54.840 0.137 0.000 0.894 253 L CB 1.163 43.251 42.059 0.049 0.000 1.229 253 L HN 0.514 nan 8.230 nan 0.000 0.416 254 R N 2.484 123.225 120.500 0.401 0.000 2.787 254 R HA 0.880 5.221 4.340 0.001 0.000 0.271 254 R C -0.816 175.840 176.300 0.593 0.000 0.993 254 R CA -0.944 55.451 56.100 0.491 0.000 0.993 254 R CB 1.897 32.545 30.300 0.581 0.000 1.155 254 R HN 0.451 nan 8.270 nan 0.000 0.486 255 T N 1.250 116.073 114.554 0.449 0.000 2.861 255 T HA 0.300 4.650 4.350 0.001 0.000 0.287 255 T C -1.723 172.959 174.700 -0.030 0.000 1.003 255 T CA -0.539 61.704 62.100 0.239 0.000 0.977 255 T CB 0.949 69.894 68.868 0.127 0.000 0.996 255 T HN 0.462 nan 8.240 nan 0.000 0.448 256 Y N 3.604 123.544 120.300 -0.601 0.000 2.328 256 Y HA 0.628 5.178 4.550 0.001 0.000 0.336 256 Y C -0.816 174.810 175.900 -0.457 0.000 0.960 256 Y CA -1.231 56.312 58.100 -0.930 0.000 1.134 256 Y CB 0.577 37.887 38.460 -1.917 0.000 1.166 256 Y HN 0.572 nan 8.280 nan 0.000 0.464 257 I N 7.431 127.511 120.570 -0.818 0.000 2.371 257 I HA 0.124 4.294 4.170 0.001 0.000 0.290 257 I C -0.024 175.627 176.117 -0.777 0.000 1.028 257 I CA -0.569 60.389 61.300 -0.569 0.000 1.345 257 I CB 0.990 38.770 38.000 -0.367 0.000 1.407 257 I HN 0.647 nan 8.210 nan 0.000 0.501 258 M N 11.098 130.464 119.600 -0.389 0.000 2.364 258 M HA 0.189 4.669 4.480 0.001 0.000 0.342 258 M C -2.126 174.055 176.300 -0.198 0.000 1.601 258 M CA -1.843 53.326 55.300 -0.218 0.000 1.156 258 M CB -0.197 32.356 32.600 -0.078 0.000 1.912 258 M HN 0.233 nan 8.290 nan 0.000 0.460 259 P HA 0.095 nan 4.420 nan 0.000 0.270 259 P C -0.191 177.086 177.300 -0.039 0.000 1.223 259 P CA 0.027 63.068 63.100 -0.098 0.000 0.785 259 P CB 0.448 32.123 31.700 -0.041 0.000 0.923 260 A N 1.516 124.325 122.820 -0.019 0.000 1.908 260 A HA -0.265 4.055 4.320 0.001 0.000 0.218 260 A C 2.209 179.810 177.584 0.027 0.000 1.181 260 A CA 2.248 54.284 52.037 -0.002 0.000 0.627 260 A CB -2.051 16.953 19.000 0.007 0.000 0.818 260 A HN 0.767 nan 8.150 nan 0.000 0.445 261 H N -0.355 118.695 119.070 -0.033 0.000 2.489 261 H HA 0.048 4.605 4.556 0.001 0.000 0.295 261 H C 1.205 176.513 175.328 -0.033 0.000 1.082 261 H CA 1.540 57.571 56.048 -0.028 0.000 1.295 261 H CB -0.192 29.557 29.762 -0.022 0.000 1.380 261 H HN 0.393 nan 8.280 nan 0.000 0.548 262 L N 0.062 121.218 121.223 -0.112 0.000 2.667 262 L HA 0.183 4.523 4.340 0.001 0.000 0.232 262 L C 0.063 176.846 176.870 -0.145 0.000 1.138 262 L CA 0.010 54.748 54.840 -0.170 0.000 0.921 262 L CB 0.174 42.194 42.059 -0.066 0.000 1.180 262 L HN 0.173 nan 8.230 nan 0.000 0.487 263 Q N 0.684 120.416 119.800 -0.115 0.000 2.377 263 Q HA 0.119 4.459 4.340 0.001 0.000 0.249 263 Q C 0.848 176.792 176.000 -0.094 0.000 1.005 263 Q CA -0.072 55.673 55.803 -0.096 0.000 0.912 263 Q CB 1.017 29.717 28.738 -0.064 0.000 1.223 263 Q HN 0.156 nan 8.270 nan 0.000 0.459 264 T N -1.528 112.966 114.554 -0.099 0.000 3.091 264 T HA 0.324 4.675 4.350 0.001 0.000 0.277 264 T C 1.085 175.775 174.700 -0.017 0.000 0.996 264 T CA 0.170 62.225 62.100 -0.075 0.000 0.897 264 T CB 0.537 69.340 68.868 -0.109 0.000 1.109 264 T HN 0.748 nan 8.240 nan 0.000 0.534 265 G N 1.325 110.136 108.800 0.019 0.000 2.143 265 G HA2 -0.302 3.659 3.960 0.001 0.000 0.249 265 G HA3 -0.302 3.659 3.960 0.001 0.000 0.249 265 G C 0.762 175.783 174.900 0.202 0.000 0.981 265 G CA 0.516 45.701 45.100 0.141 0.000 0.665 265 G HN 1.431 nan 8.290 nan 0.000 0.528 266 V N -2.309 117.639 119.914 0.056 0.000 3.660 266 V HA 0.549 4.670 4.120 0.001 0.000 0.276 266 V C 0.395 176.466 176.094 -0.039 0.000 1.317 266 V CA 1.258 63.610 62.300 0.086 0.000 1.097 266 V CB -0.158 31.657 31.823 -0.012 0.000 0.863 266 V HN 0.871 nan 8.190 nan 0.000 0.438 267 D N -0.640 119.485 120.400 -0.457 0.000 2.879 267 D HA 0.224 4.864 4.640 0.001 0.000 0.346 267 D C -0.890 174.724 176.300 -1.144 0.000 1.390 267 D CA 0.273 53.538 54.000 -1.225 0.000 0.838 267 D CB 0.019 40.498 40.800 -0.535 0.000 1.416 267 D HN 0.116 nan 8.370 nan 0.000 0.493 268 D N -0.301 119.446 120.400 -1.089 0.000 2.650 268 D HA 0.181 4.822 4.640 0.001 0.000 0.265 268 D C -0.122 176.008 176.300 -0.284 0.000 1.339 268 D CA -0.393 53.311 54.000 -0.494 0.000 0.816 268 D CB -0.112 40.512 40.800 -0.294 0.000 1.091 268 D HN 0.303 nan 8.370 nan 0.000 0.483 269 V N 1.157 120.910 119.914 -0.269 0.000 2.788 269 V HA -0.008 4.112 4.120 0.001 0.000 0.307 269 V C 0.960 177.002 176.094 -0.088 0.000 1.069 269 V CA 0.498 62.718 62.300 -0.132 0.000 1.173 269 V CB 1.021 32.780 31.823 -0.107 0.000 0.925 269 V HN 0.103 nan 8.190 nan 0.000 0.492 270 K N 4.626 124.998 120.400 -0.047 0.000 2.350 270 K HA 0.361 4.682 4.320 0.001 0.000 0.196 270 K C 0.514 177.080 176.600 -0.057 0.000 1.084 270 K CA 0.950 57.206 56.287 -0.050 0.000 0.967 270 K CB 0.950 33.429 32.500 -0.035 0.000 0.950 270 K HN 0.825 nan 8.250 nan 0.000 0.512 271 G N 0.140 108.932 108.800 -0.014 0.000 2.663 271 G HA2 0.504 4.464 3.960 0.001 0.000 0.299 271 G HA3 0.504 4.464 3.960 0.001 0.000 0.299 271 G C -1.654 173.290 174.900 0.073 0.000 1.372 271 G CA -0.451 44.638 45.100 -0.017 0.000 0.781 271 G HN -0.140 nan 8.290 nan 0.000 0.491 272 V N 0.358 120.309 119.914 0.062 0.000 2.760 272 V HA 0.675 4.796 4.120 0.001 0.000 0.309 272 V C -1.011 175.166 176.094 0.138 0.000 1.077 272 V CA -0.691 61.669 62.300 0.099 0.000 0.910 272 V CB 1.468 33.370 31.823 0.131 0.000 1.008 272 V HN 0.906 nan 8.190 nan 0.000 0.424 273 F N 3.367 123.438 119.950 0.201 0.000 2.507 273 F HA 0.905 5.432 4.527 0.000 0.000 0.327 273 F C -1.305 174.751 175.800 0.426 0.000 1.068 273 F CA -1.647 56.532 58.000 0.299 0.000 0.965 273 F CB 1.570 40.651 39.000 0.135 0.000 1.192 273 F HN 0.393 nan 8.300 nan 0.000 0.476 274 F N 2.492 122.763 119.950 0.535 0.000 2.507 274 F HA 0.821 5.349 4.527 0.000 0.000 0.328 274 F C -1.339 174.643 175.800 0.305 0.000 1.136 274 F CA -1.156 56.999 58.000 0.259 0.000 0.930 274 F CB 1.353 40.363 39.000 0.017 0.000 1.166 274 F HN 0.943 nan 8.300 nan 0.000 0.436 275 A N 5.388 127.844 122.820 -0.607 0.000 2.343 275 A HA 0.615 4.935 4.320 0.001 0.000 0.316 275 A C -2.365 174.799 177.584 -0.700 0.000 1.104 275 A CA -0.465 51.288 52.037 -0.473 0.000 0.768 275 A CB 0.690 19.618 19.000 -0.121 0.000 1.213 275 A HN 0.833 nan 8.150 nan 0.000 0.456 276 W N 3.384 124.309 121.300 -0.626 0.000 2.338 276 W HA 0.684 5.344 4.660 0.000 0.000 0.315 276 W C -0.689 175.713 176.519 -0.195 0.000 1.005 276 W CA -1.350 55.759 57.345 -0.394 0.000 1.380 276 W CB 0.847 30.182 29.460 -0.208 0.000 1.235 276 W HN 0.939 nan 8.180 nan 0.000 0.409 277 A N 5.164 127.976 122.820 -0.013 0.000 2.355 277 A HA 0.642 4.963 4.320 0.001 0.000 0.317 277 A C -1.196 176.448 177.584 0.100 0.000 1.094 277 A CA -0.734 51.225 52.037 -0.131 0.000 0.764 277 A CB 1.696 20.468 19.000 -0.380 0.000 1.230 277 A HN 0.613 nan 8.150 nan 0.000 0.448 278 Q N 1.593 121.454 119.800 0.101 0.000 2.307 278 Q HA 0.376 4.716 4.340 0.001 0.000 0.262 278 Q C -0.453 175.630 176.000 0.138 0.000 0.961 278 Q CA -0.614 55.242 55.803 0.088 0.000 0.882 278 Q CB 1.037 29.731 28.738 -0.073 0.000 1.264 278 Q HN 0.661 nan 8.270 nan 0.000 0.446 279 K N 3.518 123.942 120.400 0.040 0.000 2.361 279 K HA 0.063 4.383 4.320 0.001 0.000 0.283 279 K C -0.788 175.707 176.600 -0.175 0.000 1.078 279 K CA -0.213 55.937 56.287 -0.228 0.000 1.041 279 K CB 0.286 32.639 32.500 -0.245 0.000 0.932 279 K HN 0.490 nan 8.250 nan 0.000 0.462 280 V N 4.559 124.370 119.914 -0.172 0.000 2.486 280 V HA 0.111 4.231 4.120 0.001 0.000 0.290 280 V C 0.926 176.952 176.094 -0.113 0.000 0.991 280 V CA 1.315 63.545 62.300 -0.115 0.000 1.142 280 V CB -0.076 31.688 31.823 -0.099 0.000 0.926 280 V HN 1.014 nan 8.190 nan 0.000 0.472 281 G N 0.000 108.749 108.800 -0.086 0.000 5.446 281 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 281 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925