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 2ptq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELSSLTAVS PVDGRYGDKV SALRGIFSEY GLLKFRVQVE VRWLQKLAAH DATA SEQUENCE AAIKEVPAFA ADAIGYLDAI VASFSEEDAA RIKTIERTTN HDVKAVEYFL DATA SEQUENCE KEKVAEIPEL HAVSEFIHFA CTSEDINNLS HALMLKTARD EVILPYWRQL DATA SEQUENCE IDGLKDLAVQ YRDIPLLSRT NGQPATPSTI GKEMANVAYR MERQYRQLNQ DATA SEQUENCE VEILGKINGA VGNYNAHIAA YPEVDWHQFS EEFVTSLGIQ WNPYTTQIEP DATA SEQUENCE HDYIAELFDC VARFNTILID FDRDVWGYIA LNHFKQKTIA GEIGSSTMPH DATA SEQUENCE KVNPIDFENS EGNLGLSNAV LQHLASKLPV SRWQRDLTDS TVLRNLGVGI DATA SEQUENCE GYALIAYQST LKGVSKLEVN RDHLLDELDH NWEVLAEPIQ TVMRRYGIEK DATA SEQUENCE PYEKLKELTR GKRVDAEGMK QFIDGLALPE EEKARLKAMT PANYIGRAIT DATA SEQUENCE MVDELKHHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 E N 1.818 122.015 120.200 -0.006 0.000 2.383 2 E HA 0.273 4.623 4.350 0.001 0.000 0.264 2 E C -0.692 175.903 176.600 -0.008 0.000 1.050 2 E CA -0.547 55.849 56.400 -0.006 0.000 0.896 2 E CB 1.083 30.779 29.700 -0.007 0.000 0.982 2 E HN 0.545 nan 8.360 nan 0.000 0.424 3 L N 2.261 123.480 121.223 -0.007 0.000 2.455 3 L HA 0.093 4.434 4.340 0.001 0.000 0.272 3 L C -0.067 176.796 176.870 -0.012 0.000 1.174 3 L CA 0.632 55.466 54.840 -0.009 0.000 0.869 3 L CB 0.212 42.268 42.059 -0.006 0.000 1.130 3 L HN 0.602 nan 8.230 nan 0.000 0.474 4 S N 1.359 117.050 115.700 -0.016 0.000 2.625 4 S HA 0.401 4.871 4.470 0.001 0.000 0.271 4 S C 0.675 175.261 174.600 -0.023 0.000 1.161 4 S CA -0.136 58.053 58.200 -0.018 0.000 0.820 4 S CB 0.889 64.078 63.200 -0.018 0.000 1.137 4 S HN 0.802 nan 8.310 nan 0.000 0.470 5 S N 0.748 116.433 115.700 -0.026 0.000 2.419 5 S HA -0.071 4.400 4.470 0.001 0.000 0.235 5 S C 1.663 176.236 174.600 -0.045 0.000 1.019 5 S CA 1.079 59.258 58.200 -0.035 0.000 0.982 5 S CB -0.940 62.240 63.200 -0.034 0.000 0.789 5 S HN 0.630 nan 8.310 nan 0.000 0.490 6 L N 1.624 122.824 121.223 -0.038 0.000 2.156 6 L HA -0.019 4.322 4.340 0.001 0.000 0.208 6 L C 2.900 179.748 176.870 -0.036 0.000 1.095 6 L CA 1.539 56.355 54.840 -0.040 0.000 0.770 6 L CB -0.657 41.383 42.059 -0.031 0.000 0.914 6 L HN 0.618 nan 8.230 nan 0.000 0.439 7 T N -3.323 111.214 114.554 -0.029 0.000 3.060 7 T HA 0.299 4.649 4.350 0.001 0.000 0.249 7 T C 0.879 175.565 174.700 -0.023 0.000 1.079 7 T CA 0.130 62.216 62.100 -0.023 0.000 1.013 7 T CB -0.066 68.791 68.868 -0.017 0.000 0.975 7 T HN 0.152 nan 8.240 nan 0.000 0.518 8 A N 1.443 124.247 122.820 -0.027 0.000 2.567 8 A HA 0.411 4.732 4.320 0.001 0.000 0.240 8 A C 1.601 179.172 177.584 -0.022 0.000 1.053 8 A CA -0.275 51.748 52.037 -0.023 0.000 0.755 8 A CB 0.051 19.034 19.000 -0.028 0.000 0.978 8 A HN 0.234 nan 8.150 nan 0.000 0.507 9 V N 2.707 122.613 119.914 -0.013 0.000 2.307 9 V HA -0.089 4.032 4.120 0.001 0.000 0.245 9 V C 1.703 177.797 176.094 -0.000 0.000 1.045 9 V CA 2.218 64.514 62.300 -0.007 0.000 1.024 9 V CB -0.563 31.260 31.823 -0.001 0.000 0.651 9 V HN 0.916 nan 8.190 nan 0.000 0.449 10 S N 1.258 116.958 115.700 0.001 0.000 2.537 10 S HA 0.239 4.709 4.470 0.001 0.000 0.275 10 S C -1.111 173.488 174.600 -0.001 0.000 1.272 10 S CA -1.288 56.921 58.200 0.015 0.000 1.050 10 S CB 1.436 64.635 63.200 -0.002 0.000 0.961 10 S HN 0.252 nan 8.310 nan 0.000 0.496 11 P HA 0.006 nan 4.420 nan 0.000 0.237 11 P C 1.266 178.605 177.300 0.064 0.000 1.178 11 P CA 0.372 63.466 63.100 -0.011 0.000 0.766 11 P CB 0.029 31.771 31.700 0.071 0.000 0.876 12 V N 0.758 120.680 119.914 0.014 0.000 2.667 12 V HA -0.107 4.013 4.120 0.001 0.000 0.252 12 V C 1.862 177.941 176.094 -0.025 0.000 1.065 12 V CA 1.912 64.178 62.300 -0.058 0.000 1.083 12 V CB -0.770 30.884 31.823 -0.282 0.000 0.692 12 V HN 0.114 nan 8.190 nan 0.000 0.468 13 D N -0.811 119.571 120.400 -0.030 0.000 2.417 13 D HA 0.155 4.796 4.640 0.001 0.000 0.207 13 D C 1.482 177.763 176.300 -0.032 0.000 1.075 13 D CA 0.944 54.932 54.000 -0.020 0.000 0.851 13 D CB 0.941 41.731 40.800 -0.017 0.000 0.976 13 D HN 0.448 nan 8.370 nan 0.000 0.505 14 G N 0.724 109.490 108.800 -0.057 0.000 3.199 14 G HA2 -0.057 3.903 3.960 0.001 0.000 0.184 14 G HA3 -0.057 3.903 3.960 0.001 0.000 0.184 14 G C 1.294 176.101 174.900 -0.154 0.000 1.974 14 G CA -0.017 45.027 45.100 -0.093 0.000 0.885 14 G HN 0.015 nan 8.290 nan 0.000 0.575 15 R N -0.911 119.411 120.500 -0.296 0.000 2.133 15 R HA -0.146 4.195 4.340 0.001 0.000 0.247 15 R C 1.708 177.752 176.300 -0.426 0.000 1.151 15 R CA 1.743 57.570 56.100 -0.457 0.000 0.971 15 R CB -0.360 29.482 30.300 -0.764 0.000 0.866 15 R HN 0.516 nan 8.270 nan 0.000 0.447 16 Y N -1.016 119.278 120.300 -0.010 0.000 2.524 16 Y HA 0.343 4.893 4.550 0.001 0.000 0.266 16 Y C 1.833 177.721 175.900 -0.020 0.000 1.180 16 Y CA -0.145 57.946 58.100 -0.015 0.000 1.244 16 Y CB -0.122 38.325 38.460 -0.022 0.000 1.125 16 Y HN 0.137 nan 8.280 nan 0.000 0.524 17 G N 1.302 110.133 108.800 0.053 0.000 2.505 17 G HA2 -0.384 3.576 3.960 0.001 0.000 0.220 17 G HA3 -0.384 3.576 3.960 0.001 0.000 0.220 17 G C 1.226 176.156 174.900 0.050 0.000 1.145 17 G CA 1.625 46.747 45.100 0.036 0.000 0.761 17 G HN 0.561 nan 8.290 nan 0.000 0.571 18 D N -0.187 120.245 120.400 0.053 0.000 2.350 18 D HA -0.021 4.620 4.640 0.001 0.000 0.216 18 D C 1.960 178.306 176.300 0.077 0.000 0.968 18 D CA 0.646 54.680 54.000 0.056 0.000 0.894 18 D CB 0.008 40.836 40.800 0.047 0.000 0.909 18 D HN 0.159 nan 8.370 nan 0.000 0.520 19 K N 0.184 120.639 120.400 0.092 0.000 2.400 19 K HA 0.091 4.411 4.320 0.001 0.000 0.194 19 K C 1.266 177.911 176.600 0.076 0.000 1.033 19 K CA 0.591 56.929 56.287 0.086 0.000 1.021 19 K CB 0.935 33.480 32.500 0.075 0.000 0.808 19 K HN 0.400 nan 8.250 nan 0.000 0.505 20 V N -1.646 118.310 119.914 0.071 0.000 3.111 20 V HA 0.130 4.251 4.120 0.001 0.000 0.343 20 V C 1.525 177.670 176.094 0.086 0.000 1.417 20 V CA 0.338 62.681 62.300 0.072 0.000 1.142 20 V CB 0.135 31.975 31.823 0.027 0.000 1.114 20 V HN 0.067 nan 8.190 nan 0.000 0.520 21 S N 1.780 117.528 115.700 0.081 0.000 2.392 21 S HA -0.227 4.243 4.470 0.001 0.000 0.232 21 S C 2.068 176.719 174.600 0.084 0.000 1.041 21 S CA 1.910 60.151 58.200 0.069 0.000 1.026 21 S CB -0.678 62.555 63.200 0.055 0.000 0.845 21 S HN 1.347 nan 8.310 nan 0.000 0.465 22 A N 1.972 124.854 122.820 0.104 0.000 1.978 22 A HA 0.082 4.403 4.320 0.001 0.000 0.220 22 A C 2.294 179.957 177.584 0.131 0.000 1.170 22 A CA 1.518 53.621 52.037 0.110 0.000 0.636 22 A CB -0.849 18.226 19.000 0.125 0.000 0.810 22 A HN 0.608 nan 8.150 nan 0.000 0.448 23 L N -1.443 119.878 121.223 0.163 0.000 2.291 23 L HA -0.100 4.240 4.340 0.001 0.000 0.214 23 L C 2.618 179.612 176.870 0.207 0.000 1.120 23 L CA 0.758 55.740 54.840 0.237 0.000 0.799 23 L CB -0.461 41.768 42.059 0.283 0.000 0.925 23 L HN 0.368 nan 8.230 nan 0.000 0.446 24 R N 0.219 120.806 120.500 0.145 0.000 2.152 24 R HA -0.083 4.257 4.340 0.001 0.000 0.232 24 R C 2.091 178.495 176.300 0.173 0.000 1.117 24 R CA 1.170 57.349 56.100 0.131 0.000 0.981 24 R CB -0.373 29.967 30.300 0.067 0.000 0.870 24 R HN 0.370 nan 8.270 nan 0.000 0.451 25 G N -0.663 108.231 108.800 0.157 0.000 3.042 25 G HA2 0.074 4.034 3.960 0.001 0.000 0.212 25 G HA3 0.074 4.034 3.960 0.001 0.000 0.212 25 G C 1.070 176.048 174.900 0.130 0.000 1.166 25 G CA -0.041 45.188 45.100 0.215 0.000 0.767 25 G HN 0.140 nan 8.290 nan 0.000 0.546 26 I N -1.742 118.884 120.570 0.093 0.000 3.518 26 I HA 0.277 4.448 4.170 0.001 0.000 0.260 26 I C 1.402 177.455 176.117 -0.107 0.000 1.148 26 I CA 0.119 61.402 61.300 -0.028 0.000 1.440 26 I CB 0.208 38.031 38.000 -0.295 0.000 1.485 26 I HN -0.024 nan 8.210 nan 0.000 0.456 27 F N 1.769 121.833 119.950 0.190 0.000 2.754 27 F HA 0.142 4.670 4.527 0.001 0.000 0.297 27 F C 1.831 177.709 175.800 0.131 0.000 1.122 27 F CA -0.347 57.744 58.000 0.151 0.000 1.400 27 F CB -0.313 38.749 39.000 0.104 0.000 1.117 27 F HN -0.022 nan 8.300 nan 0.000 0.587 28 S N -0.321 115.546 115.700 0.279 0.000 2.626 28 S HA -0.011 4.460 4.470 0.001 0.000 0.257 28 S C 1.428 176.144 174.600 0.193 0.000 1.288 28 S CA -0.290 58.039 58.200 0.215 0.000 0.980 28 S CB 0.605 63.929 63.200 0.206 0.000 0.975 28 S HN 0.381 nan 8.310 nan 0.000 0.577 29 E N -0.353 119.946 120.200 0.165 0.000 2.150 29 E HA -0.185 4.165 4.350 0.001 0.000 0.193 29 E C 1.798 178.487 176.600 0.148 0.000 0.985 29 E CA 1.019 57.501 56.400 0.137 0.000 0.814 29 E CB -0.327 29.441 29.700 0.112 0.000 0.752 29 E HN 0.797 nan 8.360 nan 0.000 0.466 30 Y N 0.148 120.501 120.300 0.090 0.000 2.181 30 Y HA -0.079 4.472 4.550 0.001 0.000 0.288 30 Y C 2.063 178.025 175.900 0.103 0.000 1.146 30 Y CA 2.051 60.225 58.100 0.124 0.000 1.164 30 Y CB -0.663 37.851 38.460 0.090 0.000 0.982 30 Y HN 0.068 nan 8.280 nan 0.000 0.515 31 G N 1.048 109.857 108.800 0.015 0.000 2.402 31 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 31 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 31 G C 1.717 176.562 174.900 -0.092 0.000 1.162 31 G CA 0.866 45.887 45.100 -0.131 0.000 0.777 31 G HN 0.493 nan 8.290 nan 0.000 0.539 32 L N 0.057 121.312 121.223 0.052 0.000 2.012 32 L HA -0.039 4.301 4.340 0.001 0.000 0.210 32 L C 2.918 179.757 176.870 -0.052 0.000 1.073 32 L CA 1.303 56.199 54.840 0.095 0.000 0.748 32 L CB -0.259 41.871 42.059 0.118 0.000 0.891 32 L HN 0.232 nan 8.230 nan 0.000 0.431 33 L N -0.221 120.912 121.223 -0.151 0.000 2.083 33 L HA -0.276 4.065 4.340 0.001 0.000 0.209 33 L C 2.670 179.107 176.870 -0.721 0.000 1.083 33 L CA 1.428 56.094 54.840 -0.289 0.000 0.752 33 L CB -0.539 41.443 42.059 -0.128 0.000 0.899 33 L HN 0.311 nan 8.230 nan 0.000 0.433 34 K N 0.089 119.909 120.400 -0.967 0.000 2.057 34 K HA -0.184 4.136 4.320 0.001 0.000 0.207 34 K C 2.120 178.269 176.600 -0.750 0.000 1.049 34 K CA 1.577 57.071 56.287 -1.322 0.000 0.931 34 K CB -0.114 31.742 32.500 -1.073 0.000 0.714 34 K HN 0.035 nan 8.250 nan 0.000 0.440 35 F N 1.150 120.873 119.950 -0.379 0.000 2.186 35 F HA -0.030 4.498 4.527 0.001 0.000 0.299 35 F C 2.391 178.080 175.800 -0.184 0.000 1.090 35 F CA 1.101 58.966 58.000 -0.225 0.000 1.307 35 F CB -0.269 38.632 39.000 -0.164 0.000 1.019 35 F HN -0.020 nan 8.300 nan 0.000 0.489 36 R N -0.243 120.236 120.500 -0.035 0.000 2.091 36 R HA -0.140 4.200 4.340 0.001 0.000 0.238 36 R C 2.206 178.491 176.300 -0.026 0.000 1.136 36 R CA 1.513 57.595 56.100 -0.031 0.000 0.959 36 R CB -0.846 29.416 30.300 -0.064 0.000 0.856 36 R HN 0.138 nan 8.270 nan 0.000 0.437 37 V N 0.994 120.810 119.914 -0.163 0.000 2.343 37 V HA -0.285 3.835 4.120 0.001 0.000 0.247 37 V C 2.485 178.591 176.094 0.021 0.000 1.051 37 V CA 1.843 64.095 62.300 -0.080 0.000 1.036 37 V CB -0.532 31.134 31.823 -0.262 0.000 0.654 37 V HN 0.419 nan 8.190 nan 0.000 0.451 38 Q N -0.224 119.564 119.800 -0.021 0.000 2.030 38 Q HA -0.203 4.138 4.340 0.001 0.000 0.204 38 Q C 2.275 178.375 176.000 0.167 0.000 0.986 38 Q CA 2.475 58.319 55.803 0.068 0.000 0.843 38 Q CB -0.120 28.660 28.738 0.070 0.000 0.904 38 Q HN 0.518 nan 8.270 nan 0.000 0.420 39 V N 1.538 121.563 119.914 0.185 0.000 2.295 39 V HA -0.244 3.876 4.120 0.001 0.000 0.246 39 V C 2.328 178.663 176.094 0.401 0.000 1.049 39 V CA 2.011 64.492 62.300 0.301 0.000 1.024 39 V CB -0.632 31.331 31.823 0.234 0.000 0.648 39 V HN 0.385 nan 8.190 nan 0.000 0.447 40 E N 0.067 120.438 120.200 0.285 0.000 2.085 40 E HA -0.175 4.176 4.350 0.001 0.000 0.194 40 E C 2.339 179.167 176.600 0.380 0.000 0.994 40 E CA 1.441 58.034 56.400 0.321 0.000 0.801 40 E CB -0.428 29.425 29.700 0.256 0.000 0.743 40 E HN 0.494 nan 8.360 nan 0.000 0.453 41 V N 1.840 121.939 119.914 0.309 0.000 2.295 41 V HA -0.237 3.884 4.120 0.001 0.000 0.246 41 V C 2.353 178.656 176.094 0.349 0.000 1.049 41 V CA 1.573 64.049 62.300 0.294 0.000 1.024 41 V CB -0.400 31.552 31.823 0.215 0.000 0.648 41 V HN 0.137 nan 8.190 nan 0.000 0.447 42 R N -0.850 119.884 120.500 0.391 0.000 2.120 42 R HA -0.166 4.175 4.340 0.001 0.000 0.234 42 R C 2.004 178.704 176.300 0.668 0.000 1.123 42 R CA 1.423 57.801 56.100 0.462 0.000 0.975 42 R CB -1.002 29.538 30.300 0.401 0.000 0.866 42 R HN 0.755 nan 8.270 nan 0.000 0.446 43 W N 1.205 122.768 121.300 0.438 0.000 2.355 43 W HA -0.194 4.467 4.660 0.001 0.000 0.309 43 W C 1.667 178.292 176.519 0.176 0.000 1.206 43 W CA 0.894 58.282 57.345 0.073 0.000 1.284 43 W CB -0.258 29.148 29.460 -0.090 0.000 1.145 43 W HN 0.054 nan 8.180 nan 0.000 0.502 44 L N 1.811 123.231 121.223 0.328 0.000 2.046 44 L HA -0.243 4.097 4.340 0.001 0.000 0.208 44 L C 2.592 179.565 176.870 0.172 0.000 1.077 44 L CA 2.206 57.192 54.840 0.244 0.000 0.747 44 L CB -1.116 41.175 42.059 0.386 0.000 0.896 44 L HN 0.058 nan 8.230 nan 0.000 0.432 45 Q N -0.704 119.251 119.800 0.259 0.000 2.170 45 Q HA -0.268 4.073 4.340 0.001 0.000 0.203 45 Q C 2.243 178.236 176.000 -0.012 0.000 0.976 45 Q CA 1.888 57.804 55.803 0.189 0.000 0.858 45 Q CB -0.166 28.721 28.738 0.247 0.000 0.907 45 Q HN 0.522 nan 8.270 nan 0.000 0.433 46 K N 0.768 121.165 120.400 -0.005 0.000 2.103 46 K HA -0.098 4.223 4.320 0.001 0.000 0.204 46 K C 1.939 178.443 176.600 -0.159 0.000 1.052 46 K CA 0.621 56.840 56.287 -0.113 0.000 0.945 46 K CB 0.047 32.462 32.500 -0.141 0.000 0.722 46 K HN 0.133 nan 8.250 nan 0.000 0.443 47 L N 0.549 121.650 121.223 -0.204 0.000 2.046 47 L HA -0.178 4.163 4.340 0.001 0.000 0.208 47 L C 2.621 179.308 176.870 -0.306 0.000 1.077 47 L CA 1.330 56.029 54.840 -0.235 0.000 0.747 47 L CB -0.569 41.290 42.059 -0.333 0.000 0.896 47 L HN 0.275 nan 8.230 nan 0.000 0.432 48 A N 0.021 122.574 122.820 -0.444 0.000 1.873 48 A HA -0.118 4.202 4.320 0.001 0.000 0.215 48 A C 2.473 179.795 177.584 -0.437 0.000 1.186 48 A CA 1.621 53.251 52.037 -0.677 0.000 0.616 48 A CB -0.693 17.393 19.000 -1.523 0.000 0.823 48 A HN 0.386 nan 8.150 nan 0.000 0.442 49 A N -1.322 121.311 122.820 -0.311 0.000 2.119 49 A HA -0.010 4.310 4.320 0.001 0.000 0.217 49 A C 1.108 178.591 177.584 -0.169 0.000 1.153 49 A CA 0.915 52.827 52.037 -0.208 0.000 0.692 49 A CB -0.647 18.262 19.000 -0.152 0.000 0.799 49 A HN 0.633 nan 8.150 nan 0.000 0.458 50 H N -0.102 118.823 119.070 -0.242 0.000 3.015 50 H HA 0.479 5.036 4.556 0.001 0.000 0.268 50 H C 1.289 176.491 175.328 -0.209 0.000 1.113 50 H CA 0.068 55.991 56.048 -0.208 0.000 1.479 50 H CB 0.865 30.544 29.762 -0.139 0.000 1.493 50 H HN 0.184 nan 8.280 nan 0.000 0.486 51 A N 4.656 127.224 122.820 -0.420 0.000 1.948 51 A HA -0.218 4.103 4.320 0.001 0.000 0.220 51 A C 2.412 179.848 177.584 -0.246 0.000 1.177 51 A CA 1.670 53.527 52.037 -0.300 0.000 0.636 51 A CB -0.953 17.882 19.000 -0.276 0.000 0.815 51 A HN 0.798 nan 8.150 nan 0.000 0.449 52 A N -0.708 121.916 122.820 -0.326 0.000 2.067 52 A HA 0.140 4.460 4.320 0.001 0.000 0.219 52 A C 1.155 178.738 177.584 -0.002 0.000 1.158 52 A CA 0.722 52.696 52.037 -0.105 0.000 0.661 52 A CB -0.411 18.562 19.000 -0.044 0.000 0.801 52 A HN 0.460 nan 8.150 nan 0.000 0.452 53 I N 0.476 121.029 120.570 -0.028 0.000 2.243 53 I HA 0.068 4.238 4.170 0.001 0.000 0.289 53 I C 0.677 176.699 176.117 -0.158 0.000 1.140 53 I CA -0.204 60.991 61.300 -0.175 0.000 1.289 53 I CB 0.592 38.354 38.000 -0.397 0.000 1.498 53 I HN 0.230 nan 8.210 nan 0.000 0.561 54 K N 2.257 122.622 120.400 -0.057 0.000 2.209 54 K HA -0.156 4.165 4.320 0.001 0.000 0.204 54 K C 1.278 177.803 176.600 -0.125 0.000 1.048 54 K CA 1.118 57.355 56.287 -0.084 0.000 0.940 54 K CB 0.091 32.573 32.500 -0.030 0.000 0.729 54 K HN 0.387 nan 8.250 nan 0.000 0.451 55 E N 0.298 120.425 120.200 -0.121 0.000 2.409 55 E HA -0.069 4.282 4.350 0.001 0.000 0.198 55 E C -0.283 176.011 176.600 -0.510 0.000 1.024 55 E CA 0.562 56.836 56.400 -0.210 0.000 0.861 55 E CB 0.288 29.965 29.700 -0.038 0.000 0.788 55 E HN -0.057 nan 8.360 nan 0.000 0.521 56 V N 2.741 122.327 119.914 -0.546 0.000 2.315 56 V HA 0.218 4.339 4.120 0.001 0.000 0.265 56 V C -2.311 173.541 176.094 -0.402 0.000 1.019 56 V CA -1.759 60.201 62.300 -0.566 0.000 0.824 56 V CB 0.828 32.207 31.823 -0.739 0.000 1.072 56 V HN 0.014 nan 8.190 nan 0.000 0.448 57 P HA 0.153 nan 4.420 nan 0.000 0.270 57 P C 0.098 177.221 177.300 -0.295 0.000 1.223 57 P CA 0.113 63.086 63.100 -0.212 0.000 0.785 57 P CB 0.978 32.614 31.700 -0.105 0.000 0.923 58 A N 2.603 125.281 122.820 -0.237 0.000 2.531 58 A HA 0.157 4.478 4.320 0.001 0.000 0.236 58 A C 0.153 177.682 177.584 -0.091 0.000 1.062 58 A CA 0.008 51.898 52.037 -0.245 0.000 0.760 58 A CB -0.878 18.040 19.000 -0.138 0.000 0.995 58 A HN 0.448 nan 8.150 nan 0.000 0.501 59 F N 1.193 121.120 119.950 -0.038 0.000 2.399 59 F HA 0.447 4.975 4.527 0.001 0.000 0.342 59 F C 1.169 176.961 175.800 -0.013 0.000 1.106 59 F CA -0.271 57.717 58.000 -0.020 0.000 1.196 59 F CB 1.147 40.147 39.000 -0.000 0.000 1.163 59 F HN 0.747 nan 8.300 nan 0.000 0.547 60 A N 2.082 125.019 122.820 0.194 0.000 2.313 60 A HA 0.521 4.841 4.320 0.001 0.000 0.261 60 A C 1.159 178.798 177.584 0.091 0.000 1.090 60 A CA 0.115 52.211 52.037 0.098 0.000 0.807 60 A CB 0.214 19.248 19.000 0.057 0.000 1.055 60 A HN 0.977 nan 8.150 nan 0.000 0.492 61 A N 0.005 122.862 122.820 0.062 0.000 1.917 61 A HA -0.204 4.117 4.320 0.001 0.000 0.219 61 A C 1.582 179.198 177.584 0.054 0.000 1.182 61 A CA 2.223 54.294 52.037 0.056 0.000 0.633 61 A CB -0.708 18.315 19.000 0.038 0.000 0.819 61 A HN 0.831 nan 8.150 nan 0.000 0.448 62 D N -0.253 120.172 120.400 0.042 0.000 2.144 62 D HA -0.031 4.610 4.640 0.001 0.000 0.200 62 D C 2.238 178.566 176.300 0.047 0.000 0.978 62 D CA 1.374 55.399 54.000 0.043 0.000 0.833 62 D CB -0.262 40.553 40.800 0.025 0.000 0.961 62 D HN 0.469 nan 8.370 nan 0.000 0.470 63 A N 0.979 123.802 122.820 0.005 0.000 1.930 63 A HA -0.094 4.227 4.320 0.001 0.000 0.217 63 A C 2.323 179.893 177.584 -0.023 0.000 1.175 63 A CA 0.640 52.635 52.037 -0.071 0.000 0.627 63 A CB -0.566 18.316 19.000 -0.197 0.000 0.815 63 A HN 0.147 nan 8.150 nan 0.000 0.443 64 I N -0.358 120.242 120.570 0.049 0.000 2.315 64 I HA -0.174 3.997 4.170 0.001 0.000 0.248 64 I C 2.641 178.813 176.117 0.092 0.000 1.117 64 I CA 1.058 62.420 61.300 0.103 0.000 1.404 64 I CB -0.516 37.566 38.000 0.137 0.000 1.071 64 I HN 0.400 nan 8.210 nan 0.000 0.419 65 G N -0.162 108.689 108.800 0.086 0.000 2.408 65 G HA2 -0.310 3.650 3.960 0.001 0.000 0.217 65 G HA3 -0.310 3.650 3.960 0.001 0.000 0.217 65 G C 1.626 176.577 174.900 0.085 0.000 1.150 65 G CA 0.462 45.607 45.100 0.075 0.000 0.776 65 G HN 0.352 nan 8.290 nan 0.000 0.542 66 Y N 0.973 121.264 120.300 -0.014 0.000 2.200 66 Y HA 0.022 4.573 4.550 0.001 0.000 0.290 66 Y C 2.554 178.450 175.900 -0.006 0.000 1.137 66 Y CA 1.243 59.332 58.100 -0.018 0.000 1.163 66 Y CB -0.125 38.307 38.460 -0.048 0.000 0.988 66 Y HN 0.097 nan 8.280 nan 0.000 0.518 67 L N -0.335 120.983 121.223 0.157 0.000 2.056 67 L HA -0.216 4.124 4.340 0.001 0.000 0.207 67 L C 1.993 178.897 176.870 0.057 0.000 1.078 67 L CA 1.471 56.374 54.840 0.105 0.000 0.749 67 L CB -0.574 41.549 42.059 0.108 0.000 0.901 67 L HN 0.165 nan 8.230 nan 0.000 0.433 68 D N 0.215 120.649 120.400 0.057 0.000 2.178 68 D HA -0.153 4.488 4.640 0.001 0.000 0.201 68 D C 2.196 178.504 176.300 0.014 0.000 0.980 68 D CA 1.402 55.430 54.000 0.047 0.000 0.842 68 D CB -0.004 40.826 40.800 0.049 0.000 0.948 68 D HN 0.310 nan 8.370 nan 0.000 0.472 69 A N 0.565 123.364 122.820 -0.036 0.000 1.930 69 A HA -0.111 4.209 4.320 0.001 0.000 0.217 69 A C 2.338 179.887 177.584 -0.059 0.000 1.175 69 A CA 0.683 52.678 52.037 -0.070 0.000 0.627 69 A CB -0.616 18.294 19.000 -0.150 0.000 0.815 69 A HN 0.193 nan 8.150 nan 0.000 0.443 70 I N -0.395 120.126 120.570 -0.083 0.000 2.208 70 I HA -0.244 3.926 4.170 0.001 0.000 0.245 70 I C 2.342 178.546 176.117 0.146 0.000 1.097 70 I CA 1.301 62.618 61.300 0.027 0.000 1.363 70 I CB -0.366 37.665 38.000 0.051 0.000 1.051 70 I HN 0.173 nan 8.210 nan 0.000 0.413 71 V N 0.950 120.920 119.914 0.093 0.000 2.244 71 V HA -0.260 3.861 4.120 0.001 0.000 0.244 71 V C 2.717 178.852 176.094 0.068 0.000 1.042 71 V CA 2.021 64.363 62.300 0.069 0.000 1.006 71 V CB -1.080 30.770 31.823 0.047 0.000 0.641 71 V HN 0.481 nan 8.190 nan 0.000 0.446 72 A N 0.675 123.526 122.820 0.050 0.000 1.902 72 A HA -0.193 4.128 4.320 0.001 0.000 0.217 72 A C 2.361 179.986 177.584 0.068 0.000 1.181 72 A CA 2.351 54.414 52.037 0.043 0.000 0.623 72 A CB -0.655 18.361 19.000 0.026 0.000 0.818 72 A HN 0.701 nan 8.150 nan 0.000 0.443 73 S N -1.831 113.913 115.700 0.075 0.000 2.575 73 S HA 0.196 4.666 4.470 0.001 0.000 0.215 73 S C 0.352 175.023 174.600 0.118 0.000 0.966 73 S CA -0.572 57.670 58.200 0.071 0.000 0.911 73 S CB -0.772 62.441 63.200 0.023 0.000 0.780 73 S HN 0.349 nan 8.310 nan 0.000 0.514 74 F N 4.639 124.607 119.950 0.030 0.000 2.512 74 F HA 0.155 4.683 4.527 0.001 0.000 0.406 74 F C 0.686 176.571 175.800 0.141 0.000 0.990 74 F CA 0.372 58.400 58.000 0.048 0.000 1.137 74 F CB 0.171 39.136 39.000 -0.057 0.000 0.960 74 F HN 0.388 nan 8.300 nan 0.000 0.533 75 S N 3.600 119.031 115.700 -0.448 0.000 2.739 75 S HA 0.379 4.849 4.470 0.001 0.000 0.306 75 S C 0.723 175.150 174.600 -0.289 0.000 1.115 75 S CA -0.717 57.349 58.200 -0.222 0.000 0.985 75 S CB 1.591 64.698 63.200 -0.154 0.000 1.133 75 S HN 0.726 nan 8.310 nan 0.000 0.541 76 E N 0.564 120.657 120.200 -0.178 0.000 2.153 76 E HA -0.158 4.193 4.350 0.001 0.000 0.194 76 E C 1.502 178.020 176.600 -0.137 0.000 0.988 76 E CA 1.352 57.671 56.400 -0.135 0.000 0.811 76 E CB -0.196 29.391 29.700 -0.188 0.000 0.746 76 E HN 0.705 nan 8.360 nan 0.000 0.466 77 E N 1.080 121.192 120.200 -0.147 0.000 2.077 77 E HA -0.171 4.180 4.350 0.001 0.000 0.193 77 E C 1.676 178.204 176.600 -0.121 0.000 0.989 77 E CA 1.157 57.498 56.400 -0.099 0.000 0.800 77 E CB -0.023 29.638 29.700 -0.065 0.000 0.746 77 E HN 0.188 nan 8.360 nan 0.000 0.452 78 D N 0.372 120.615 120.400 -0.261 0.000 2.117 78 D HA -0.117 4.524 4.640 0.001 0.000 0.197 78 D C 1.932 177.966 176.300 -0.443 0.000 0.987 78 D CA 1.446 55.249 54.000 -0.327 0.000 0.829 78 D CB -0.339 40.079 40.800 -0.637 0.000 0.961 78 D HN 0.205 nan 8.370 nan 0.000 0.460 79 A N 1.253 123.803 122.820 -0.451 0.000 1.908 79 A HA -0.095 4.226 4.320 0.001 0.000 0.218 79 A C 2.339 179.895 177.584 -0.046 0.000 1.181 79 A CA 2.313 54.293 52.037 -0.095 0.000 0.627 79 A CB -0.701 18.371 19.000 0.121 0.000 0.818 79 A HN 0.243 nan 8.150 nan 0.000 0.445 80 A N -0.279 122.513 122.820 -0.047 0.000 1.933 80 A HA -0.150 4.170 4.320 0.001 0.000 0.218 80 A C 2.166 179.760 177.584 0.016 0.000 1.175 80 A CA 2.144 54.178 52.037 -0.005 0.000 0.628 80 A CB -0.435 18.560 19.000 -0.008 0.000 0.814 80 A HN 0.471 nan 8.150 nan 0.000 0.444 81 R N 0.470 120.983 120.500 0.022 0.000 2.073 81 R HA -0.049 4.291 4.340 0.001 0.000 0.234 81 R C 1.736 178.102 176.300 0.110 0.000 1.134 81 R CA 1.969 58.131 56.100 0.103 0.000 0.952 81 R CB -0.911 29.526 30.300 0.229 0.000 0.850 81 R HN 0.550 nan 8.270 nan 0.000 0.433 82 I N 0.815 121.401 120.570 0.026 0.000 2.163 82 I HA -0.306 3.865 4.170 0.001 0.000 0.243 82 I C 2.017 178.175 176.117 0.068 0.000 1.085 82 I CA 1.394 62.721 61.300 0.044 0.000 1.347 82 I CB -0.325 37.633 38.000 -0.069 0.000 1.044 82 I HN 0.109 nan 8.210 nan 0.000 0.408 83 K N 0.276 120.704 120.400 0.046 0.000 2.147 83 K HA -0.112 4.209 4.320 0.001 0.000 0.205 83 K C 2.105 178.742 176.600 0.061 0.000 1.049 83 K CA 1.492 57.810 56.287 0.051 0.000 0.936 83 K CB -0.727 31.798 32.500 0.042 0.000 0.722 83 K HN 0.339 nan 8.250 nan 0.000 0.446 84 T N 1.956 116.550 114.554 0.066 0.000 2.737 84 T HA -0.022 4.329 4.350 0.001 0.000 0.265 84 T C 2.056 176.806 174.700 0.084 0.000 1.038 84 T CA 0.930 63.071 62.100 0.067 0.000 1.144 84 T CB -0.124 68.784 68.868 0.067 0.000 0.866 84 T HN 0.129 nan 8.240 nan 0.000 0.434 85 I N 0.984 121.622 120.570 0.113 0.000 2.315 85 I HA -0.133 4.038 4.170 0.001 0.000 0.248 85 I C 2.678 178.877 176.117 0.137 0.000 1.117 85 I CA 1.220 62.606 61.300 0.142 0.000 1.404 85 I CB -0.354 37.773 38.000 0.212 0.000 1.071 85 I HN 0.344 nan 8.210 nan 0.000 0.419 86 E N 1.497 121.766 120.200 0.116 0.000 2.204 86 E HA -0.223 4.128 4.350 0.001 0.000 0.195 86 E C 2.244 178.895 176.600 0.085 0.000 0.990 86 E CA 0.856 57.317 56.400 0.102 0.000 0.821 86 E CB 0.080 29.825 29.700 0.076 0.000 0.750 86 E HN 0.403 nan 8.360 nan 0.000 0.477 87 R N -0.375 120.168 120.500 0.073 0.000 2.159 87 R HA -0.092 4.249 4.340 0.001 0.000 0.237 87 R C 2.057 178.394 176.300 0.061 0.000 1.131 87 R CA 1.658 57.793 56.100 0.058 0.000 0.982 87 R CB -0.125 30.204 30.300 0.049 0.000 0.868 87 R HN 0.189 nan 8.270 nan 0.000 0.453 88 T N -0.524 114.075 114.554 0.076 0.000 2.925 88 T HA -0.073 4.278 4.350 0.001 0.000 0.245 88 T C 2.005 176.761 174.700 0.092 0.000 1.025 88 T CA 1.546 63.691 62.100 0.074 0.000 1.149 88 T CB -0.082 68.828 68.868 0.071 0.000 0.866 88 T HN 0.445 nan 8.240 nan 0.000 0.437 89 T N 0.488 115.117 114.554 0.126 0.000 2.904 89 T HA -0.059 4.292 4.350 0.001 0.000 0.267 89 T C 1.119 175.896 174.700 0.129 0.000 1.059 89 T CA 1.285 63.470 62.100 0.140 0.000 1.137 89 T CB -0.705 68.266 68.868 0.170 0.000 0.879 89 T HN 0.588 nan 8.240 nan 0.000 0.467 90 N N 0.926 119.692 118.700 0.110 0.000 2.725 90 N HA -0.250 4.490 4.740 0.001 0.000 0.249 90 N C -0.752 174.827 175.510 0.115 0.000 1.103 90 N CA 0.484 53.587 53.050 0.088 0.000 0.707 90 N CB -0.944 37.586 38.487 0.071 0.000 1.043 90 N HN 0.759 nan 8.380 nan 0.000 0.553 91 H N 0.063 119.144 119.070 0.018 0.000 3.224 91 H HA 0.085 4.641 4.556 0.001 0.000 0.331 91 H C 0.184 175.504 175.328 -0.012 0.000 1.002 91 H CA -0.020 56.026 56.048 -0.003 0.000 1.473 91 H CB 1.085 30.833 29.762 -0.024 0.000 1.830 91 H HN 0.301 nan 8.280 nan 0.000 0.485 92 D N 3.552 123.931 120.400 -0.034 0.000 2.097 92 D HA -0.138 4.503 4.640 0.001 0.000 0.197 92 D C 1.706 178.051 176.300 0.075 0.000 0.984 92 D CA 0.921 54.935 54.000 0.023 0.000 0.826 92 D CB -0.257 40.529 40.800 -0.024 0.000 0.973 92 D HN 0.270 nan 8.370 nan 0.000 0.460 93 V N 0.178 120.157 119.914 0.109 0.000 2.515 93 V HA -0.181 3.939 4.120 0.001 0.000 0.250 93 V C 2.483 178.555 176.094 -0.038 0.000 1.058 93 V CA 1.640 63.984 62.300 0.074 0.000 1.064 93 V CB -0.676 31.212 31.823 0.109 0.000 0.675 93 V HN 0.113 nan 8.190 nan 0.000 0.461 94 K N 1.043 121.461 120.400 0.030 0.000 2.148 94 K HA -0.016 4.304 4.320 0.001 0.000 0.204 94 K C 2.050 178.467 176.600 -0.304 0.000 1.050 94 K CA 1.443 57.506 56.287 -0.374 0.000 0.942 94 K CB -0.582 31.617 32.500 -0.502 0.000 0.724 94 K HN 0.408 nan 8.250 nan 0.000 0.446 95 A N -0.146 122.660 122.820 -0.022 0.000 1.969 95 A HA -0.070 4.250 4.320 0.001 0.000 0.218 95 A C 2.195 179.864 177.584 0.141 0.000 1.169 95 A CA 1.566 53.667 52.037 0.107 0.000 0.635 95 A CB -0.556 18.521 19.000 0.129 0.000 0.810 95 A HN 0.101 nan 8.150 nan 0.000 0.445 96 V N 0.107 120.065 119.914 0.072 0.000 2.358 96 V HA -0.268 3.853 4.120 0.001 0.000 0.246 96 V C 2.507 178.713 176.094 0.186 0.000 1.047 96 V CA 2.254 64.634 62.300 0.133 0.000 1.035 96 V CB -0.728 31.124 31.823 0.049 0.000 0.658 96 V HN 0.804 nan 8.190 nan 0.000 0.452 97 E N -0.448 119.747 120.200 -0.009 0.000 2.058 97 E HA -0.249 4.101 4.350 0.001 0.000 0.194 97 E C 2.206 178.881 176.600 0.125 0.000 0.997 97 E CA 1.839 58.221 56.400 -0.030 0.000 0.801 97 E CB -0.341 29.170 29.700 -0.314 0.000 0.746 97 E HN 0.745 nan 8.360 nan 0.000 0.450 98 Y N -0.721 119.639 120.300 0.101 0.000 2.224 98 Y HA -0.217 4.334 4.550 0.001 0.000 0.289 98 Y C 2.257 178.245 175.900 0.147 0.000 1.146 98 Y CA 0.519 58.682 58.100 0.105 0.000 1.182 98 Y CB -0.214 38.299 38.460 0.088 0.000 0.983 98 Y HN 0.210 nan 8.280 nan 0.000 0.524 99 F N 0.931 121.018 119.950 0.229 0.000 2.069 99 F HA -0.279 4.249 4.527 0.001 0.000 0.298 99 F C 1.877 177.782 175.800 0.173 0.000 1.113 99 F CA 1.614 59.721 58.000 0.179 0.000 1.214 99 F CB -0.728 38.373 39.000 0.169 0.000 0.978 99 F HN -0.118 nan 8.300 nan 0.000 0.474 100 L N 0.171 121.452 121.223 0.097 0.000 2.083 100 L HA -0.227 4.114 4.340 0.001 0.000 0.209 100 L C 2.499 179.378 176.870 0.016 0.000 1.083 100 L CA 1.608 56.443 54.840 -0.007 0.000 0.752 100 L CB -0.772 41.402 42.059 0.192 0.000 0.899 100 L HN 0.129 nan 8.230 nan 0.000 0.433 101 K N 0.118 120.585 120.400 0.111 0.000 2.057 101 K HA -0.187 4.133 4.320 0.001 0.000 0.207 101 K C 1.991 178.639 176.600 0.080 0.000 1.049 101 K CA 1.476 57.846 56.287 0.139 0.000 0.931 101 K CB -0.092 32.533 32.500 0.209 0.000 0.714 101 K HN 0.403 nan 8.250 nan 0.000 0.440 102 E N 0.605 120.816 120.200 0.018 0.000 2.110 102 E HA -0.149 4.202 4.350 0.001 0.000 0.193 102 E C 1.914 178.470 176.600 -0.073 0.000 0.988 102 E CA 0.779 57.162 56.400 -0.028 0.000 0.804 102 E CB 0.104 29.780 29.700 -0.040 0.000 0.745 102 E HN 0.116 nan 8.360 nan 0.000 0.458 103 K N 0.691 120.992 120.400 -0.166 0.000 2.097 103 K HA -0.094 4.227 4.320 0.001 0.000 0.205 103 K C 2.283 178.937 176.600 0.089 0.000 1.050 103 K CA 1.213 57.438 56.287 -0.104 0.000 0.938 103 K CB -0.206 32.129 32.500 -0.275 0.000 0.718 103 K HN 0.223 nan 8.250 nan 0.000 0.442 104 V N -2.264 117.691 119.914 0.067 0.000 3.406 104 V HA 0.183 4.304 4.120 0.001 0.000 0.263 104 V C 2.134 178.223 176.094 -0.008 0.000 1.172 104 V CA 1.071 63.397 62.300 0.043 0.000 1.140 104 V CB -0.477 31.387 31.823 0.069 0.000 0.784 104 V HN 0.061 nan 8.190 nan 0.000 0.467 105 A N 2.198 125.019 122.820 0.001 0.000 2.032 105 A HA -0.251 4.070 4.320 0.001 0.000 0.221 105 A C 2.192 179.608 177.584 -0.280 0.000 1.165 105 A CA 2.093 54.029 52.037 -0.169 0.000 0.645 105 A CB -0.554 18.336 19.000 -0.184 0.000 0.807 105 A HN 0.896 nan 8.150 nan 0.000 0.453 106 E N -0.941 119.149 120.200 -0.182 0.000 2.478 106 E HA 0.062 4.413 4.350 0.001 0.000 0.194 106 E C -0.229 176.237 176.600 -0.223 0.000 1.045 106 E CA 0.006 56.297 56.400 -0.182 0.000 0.868 106 E CB -0.008 29.624 29.700 -0.115 0.000 0.885 106 E HN 0.429 nan 8.360 nan 0.000 0.505 107 I N 3.605 124.011 120.570 -0.273 0.000 2.371 107 I HA 0.151 4.322 4.170 0.001 0.000 0.282 107 I C -1.629 174.409 176.117 -0.131 0.000 1.031 107 I CA -2.873 58.250 61.300 -0.295 0.000 1.180 107 I CB 0.841 38.517 38.000 -0.541 0.000 1.336 107 I HN -0.145 nan 8.210 nan 0.000 0.467 108 P HA -0.269 nan 4.420 nan 0.000 0.217 108 P C 1.317 178.628 177.300 0.018 0.000 1.158 108 P CA 1.598 64.706 63.100 0.013 0.000 0.887 108 P CB 0.619 32.316 31.700 -0.005 0.000 0.792 109 E N -0.307 119.873 120.200 -0.033 0.000 2.049 109 E HA -0.172 4.178 4.350 0.001 0.000 0.198 109 E C 2.271 178.852 176.600 -0.032 0.000 1.007 109 E CA 1.239 57.626 56.400 -0.021 0.000 0.809 109 E CB -0.425 29.242 29.700 -0.054 0.000 0.749 109 E HN 0.193 nan 8.360 nan 0.000 0.450 110 L N -0.574 120.571 121.223 -0.131 0.000 2.072 110 L HA -0.128 4.213 4.340 0.001 0.000 0.205 110 L C 2.682 179.566 176.870 0.023 0.000 1.079 110 L CA 1.198 55.953 54.840 -0.141 0.000 0.752 110 L CB -0.606 41.315 42.059 -0.231 0.000 0.906 110 L HN 0.267 nan 8.230 nan 0.000 0.436 111 H N 0.740 119.777 119.070 -0.054 0.000 2.387 111 H HA -0.131 4.425 4.556 0.001 0.000 0.299 111 H C 2.101 177.456 175.328 0.045 0.000 1.099 111 H CA 1.321 57.367 56.048 -0.004 0.000 1.315 111 H CB 0.095 29.840 29.762 -0.028 0.000 1.380 111 H HN 0.271 nan 8.280 nan 0.000 0.513 112 A N 0.245 123.045 122.820 -0.034 0.000 2.019 112 A HA -0.068 4.253 4.320 0.001 0.000 0.219 112 A C 1.935 179.528 177.584 0.015 0.000 1.164 112 A CA 1.684 53.692 52.037 -0.049 0.000 0.644 112 A CB -0.561 18.450 19.000 0.017 0.000 0.805 112 A HN 0.469 nan 8.150 nan 0.000 0.449 113 V N -3.310 116.654 119.914 0.084 0.000 3.043 113 V HA 0.286 4.406 4.120 0.001 0.000 0.357 113 V C 1.403 177.667 176.094 0.284 0.000 1.372 113 V CA 0.618 63.044 62.300 0.209 0.000 1.214 113 V CB -0.660 31.259 31.823 0.159 0.000 1.224 113 V HN 0.338 nan 8.190 nan 0.000 0.507 114 S N 1.536 117.320 115.700 0.140 0.000 2.365 114 S HA -0.226 4.245 4.470 0.001 0.000 0.225 114 S C 1.763 176.479 174.600 0.193 0.000 1.039 114 S CA 2.123 60.407 58.200 0.139 0.000 1.033 114 S CB -0.223 62.992 63.200 0.025 0.000 0.887 114 S HN 0.729 nan 8.310 nan 0.000 0.447 115 E N -0.100 120.199 120.200 0.166 0.000 2.516 115 E HA 0.038 4.389 4.350 0.001 0.000 0.199 115 E C 0.690 177.320 176.600 0.050 0.000 1.069 115 E CA 0.262 56.718 56.400 0.093 0.000 0.876 115 E CB -0.251 29.451 29.700 0.002 0.000 0.843 115 E HN 0.648 nan 8.360 nan 0.000 0.530 116 F N -0.093 119.971 119.950 0.190 0.000 2.727 116 F HA 0.201 4.729 4.527 0.002 0.000 0.302 116 F C 1.092 177.084 175.800 0.321 0.000 1.097 116 F CA -0.172 57.965 58.000 0.227 0.000 1.330 116 F CB 0.323 39.349 39.000 0.044 0.000 1.084 116 F HN -0.140 nan 8.300 nan 0.000 0.578 117 I N 0.473 121.285 120.570 0.402 0.000 2.533 117 I HA -0.050 4.121 4.170 0.001 0.000 0.284 117 I C 0.940 177.299 176.117 0.403 0.000 1.109 117 I CA 0.392 61.924 61.300 0.387 0.000 1.412 117 I CB 0.088 38.264 38.000 0.293 0.000 1.396 117 I HN 0.305 nan 8.210 nan 0.000 0.543 118 H N 4.246 123.491 119.070 0.292 0.000 3.109 118 H HA -0.263 4.294 4.556 0.001 0.000 0.245 118 H C -0.072 175.314 175.328 0.098 0.000 1.187 118 H CA 0.120 56.232 56.048 0.107 0.000 1.136 118 H CB -1.630 28.130 29.762 -0.003 0.000 1.243 118 H HN 0.488 nan 8.280 nan 0.000 0.328 119 F N 0.982 121.041 119.950 0.182 0.000 2.580 119 F HA 0.237 4.764 4.527 0.002 0.000 0.398 119 F C 1.495 177.216 175.800 -0.131 0.000 1.023 119 F CA 1.610 59.647 58.000 0.061 0.000 1.188 119 F CB -0.306 38.809 39.000 0.191 0.000 1.005 119 F HN 0.473 nan 8.300 nan 0.000 0.546 120 A N 2.640 124.833 122.820 -1.045 0.000 3.420 120 A HA -0.311 4.009 4.320 0.001 0.000 0.269 120 A C 0.794 177.872 177.584 -0.842 0.000 1.122 120 A CA 1.040 52.389 52.037 -1.147 0.000 1.023 120 A CB -2.711 15.220 19.000 -1.780 0.000 1.099 120 A HN 0.733 nan 8.150 nan 0.000 0.860 121 C N -0.096 118.744 119.300 -0.767 0.000 2.534 121 C HA 0.655 5.116 4.460 0.001 0.000 0.385 121 C C 1.119 175.755 174.990 -0.590 0.000 1.264 121 C CA 0.568 59.091 59.018 -0.826 0.000 2.342 121 C CB 0.854 27.815 27.740 -1.299 0.000 2.564 121 C HN 0.724 nan 8.230 nan 0.000 0.603 122 T N 0.427 114.782 114.554 -0.332 0.000 2.925 122 T HA 0.225 4.576 4.350 0.001 0.000 0.285 122 T C 1.129 175.830 174.700 0.002 0.000 1.021 122 T CA -0.378 61.664 62.100 -0.097 0.000 1.042 122 T CB 1.186 70.007 68.868 -0.078 0.000 1.037 122 T HN 0.735 nan 8.240 nan 0.000 0.481 123 S N 2.255 118.039 115.700 0.140 0.000 2.374 123 S HA -0.119 4.352 4.470 0.001 0.000 0.227 123 S C 1.829 176.469 174.600 0.067 0.000 1.037 123 S CA 1.144 59.444 58.200 0.167 0.000 1.024 123 S CB -0.228 63.092 63.200 0.199 0.000 0.861 123 S HN 0.718 nan 8.310 nan 0.000 0.456 124 E N 1.187 121.406 120.200 0.032 0.000 2.265 124 E HA -0.109 4.242 4.350 0.001 0.000 0.196 124 E C 1.423 178.011 176.600 -0.021 0.000 0.996 124 E CA 0.613 57.021 56.400 0.013 0.000 0.832 124 E CB -0.408 29.303 29.700 0.018 0.000 0.756 124 E HN 0.479 nan 8.360 nan 0.000 0.491 125 D N 0.322 120.686 120.400 -0.061 0.000 2.144 125 D HA -0.121 4.520 4.640 0.001 0.000 0.199 125 D C 1.846 178.111 176.300 -0.058 0.000 0.984 125 D CA 0.634 54.577 54.000 -0.095 0.000 0.834 125 D CB 0.095 40.751 40.800 -0.239 0.000 0.955 125 D HN 0.186 nan 8.370 nan 0.000 0.465 126 I N 1.029 121.572 120.570 -0.045 0.000 2.339 126 I HA -0.109 4.062 4.170 0.001 0.000 0.245 126 I C 1.900 177.978 176.117 -0.064 0.000 1.096 126 I CA 0.617 61.913 61.300 -0.007 0.000 1.408 126 I CB -1.177 36.852 38.000 0.049 0.000 1.092 126 I HN -0.053 nan 8.210 nan 0.000 0.423 127 N N 2.208 120.847 118.700 -0.101 0.000 2.043 127 N HA -0.206 4.535 4.740 0.001 0.000 0.193 127 N C 1.611 176.802 175.510 -0.531 0.000 1.037 127 N CA 1.786 54.660 53.050 -0.293 0.000 0.851 127 N CB -0.800 37.608 38.487 -0.133 0.000 1.027 127 N HN 0.546 nan 8.380 nan 0.000 0.422 128 N N 1.673 120.270 118.700 -0.171 0.000 2.166 128 N HA -0.153 4.587 4.740 0.001 0.000 0.186 128 N C 1.768 177.268 175.510 -0.017 0.000 1.019 128 N CA 0.921 53.974 53.050 0.005 0.000 0.856 128 N CB -0.652 37.895 38.487 0.099 0.000 0.993 128 N HN 0.282 nan 8.380 nan 0.000 0.426 129 L N 0.523 121.721 121.223 -0.041 0.000 2.141 129 L HA -0.023 4.318 4.340 0.001 0.000 0.209 129 L C 2.531 179.335 176.870 -0.111 0.000 1.094 129 L CA 0.709 55.532 54.840 -0.027 0.000 0.763 129 L CB -0.283 41.805 42.059 0.047 0.000 0.908 129 L HN 0.170 nan 8.230 nan 0.000 0.437 130 S N -1.396 114.200 115.700 -0.174 0.000 2.371 130 S HA -0.133 4.337 4.470 0.001 0.000 0.224 130 S C 1.885 176.334 174.600 -0.252 0.000 1.029 130 S CA 0.729 58.800 58.200 -0.214 0.000 0.978 130 S CB -0.303 62.813 63.200 -0.141 0.000 0.833 130 S HN 0.454 nan 8.310 nan 0.000 0.466 131 H N 1.820 120.859 119.070 -0.053 0.000 2.353 131 H HA 0.078 4.635 4.556 0.001 0.000 0.300 131 H C 2.466 177.782 175.328 -0.021 0.000 1.090 131 H CA 1.228 57.273 56.048 -0.005 0.000 1.327 131 H CB -0.967 28.843 29.762 0.080 0.000 1.383 131 H HN 0.431 nan 8.280 nan 0.000 0.508 132 A N 1.203 124.086 122.820 0.106 0.000 1.902 132 A HA -0.101 4.220 4.320 0.001 0.000 0.217 132 A C 2.722 180.222 177.584 -0.141 0.000 1.181 132 A CA 1.190 53.249 52.037 0.037 0.000 0.623 132 A CB -0.886 18.085 19.000 -0.047 0.000 0.818 132 A HN 0.293 nan 8.150 nan 0.000 0.443 133 L N -1.439 119.588 121.223 -0.327 0.000 2.093 133 L HA -0.197 4.144 4.340 0.001 0.000 0.208 133 L C 2.840 179.266 176.870 -0.739 0.000 1.085 133 L CA 1.438 55.942 54.840 -0.560 0.000 0.755 133 L CB -0.480 41.076 42.059 -0.838 0.000 0.904 133 L HN 0.420 nan 8.230 nan 0.000 0.435 134 M N -0.604 118.513 119.600 -0.804 0.000 2.086 134 M HA -0.226 4.255 4.480 0.001 0.000 0.261 134 M C 2.257 178.383 176.300 -0.291 0.000 1.067 134 M CA 1.851 56.767 55.300 -0.639 0.000 1.116 134 M CB -0.338 31.994 32.600 -0.446 0.000 1.348 134 M HN 0.176 nan 8.290 nan 0.000 0.407 135 L N -0.315 120.900 121.223 -0.013 0.000 2.056 135 L HA -0.202 4.139 4.340 0.001 0.000 0.207 135 L C 2.577 179.482 176.870 0.059 0.000 1.078 135 L CA 1.241 56.182 54.840 0.168 0.000 0.749 135 L CB -0.650 41.537 42.059 0.213 0.000 0.901 135 L HN 0.307 nan 8.230 nan 0.000 0.433 136 K N -0.227 120.155 120.400 -0.030 0.000 2.057 136 K HA -0.166 4.155 4.320 0.001 0.000 0.207 136 K C 2.006 178.576 176.600 -0.050 0.000 1.049 136 K CA 1.869 58.125 56.287 -0.052 0.000 0.931 136 K CB -0.034 32.413 32.500 -0.087 0.000 0.714 136 K HN 0.203 nan 8.250 nan 0.000 0.440 137 T N 0.785 115.297 114.554 -0.069 0.000 2.708 137 T HA -0.132 4.218 4.350 0.001 0.000 0.266 137 T C 1.895 176.595 174.700 0.000 0.000 1.037 137 T CA 1.386 63.471 62.100 -0.025 0.000 1.146 137 T CB -0.343 68.530 68.868 0.009 0.000 0.865 137 T HN 0.417 nan 8.240 nan 0.000 0.435 138 A N 1.630 124.463 122.820 0.023 0.000 1.902 138 A HA -0.127 4.194 4.320 0.001 0.000 0.217 138 A C 2.300 179.915 177.584 0.052 0.000 1.181 138 A CA 1.884 53.993 52.037 0.120 0.000 0.623 138 A CB -0.599 18.619 19.000 0.363 0.000 0.818 138 A HN 0.442 nan 8.150 nan 0.000 0.443 139 R N -0.344 120.156 120.500 -0.000 0.000 2.070 139 R HA -0.156 4.185 4.340 0.001 0.000 0.232 139 R C 1.386 177.594 176.300 -0.152 0.000 1.138 139 R CA 1.950 57.978 56.100 -0.120 0.000 0.936 139 R CB -0.356 29.868 30.300 -0.127 0.000 0.839 139 R HN 0.439 nan 8.270 nan 0.000 0.429 140 D N -0.005 120.337 120.400 -0.097 0.000 2.183 140 D HA -0.107 4.533 4.640 0.001 0.000 0.203 140 D C 1.335 177.601 176.300 -0.057 0.000 0.969 140 D CA 1.208 55.158 54.000 -0.084 0.000 0.842 140 D CB 0.042 40.807 40.800 -0.057 0.000 0.957 140 D HN 0.478 nan 8.370 nan 0.000 0.484 141 E N -0.488 119.693 120.200 -0.032 0.000 2.431 141 E HA 0.060 4.410 4.350 0.001 0.000 0.200 141 E C 1.513 178.107 176.600 -0.010 0.000 0.995 141 E CA 0.051 56.442 56.400 -0.015 0.000 0.915 141 E CB 1.147 30.852 29.700 0.008 0.000 0.930 141 E HN 0.052 nan 8.360 nan 0.000 0.496 142 V N 0.053 119.974 119.914 0.013 0.000 3.054 142 V HA 0.012 4.133 4.120 0.001 0.000 0.227 142 V C 1.939 178.107 176.094 0.124 0.000 1.252 142 V CA 0.098 62.449 62.300 0.085 0.000 1.279 142 V CB -0.152 31.779 31.823 0.180 0.000 1.118 142 V HN 0.096 nan 8.190 nan 0.000 0.504 143 I N 0.590 121.171 120.570 0.017 0.000 2.113 143 I HA -0.249 3.921 4.170 0.001 0.000 0.238 143 I C 2.443 178.292 176.117 -0.446 0.000 1.070 143 I CA 1.911 63.112 61.300 -0.165 0.000 1.332 143 I CB -0.398 37.362 38.000 -0.400 0.000 1.044 143 I HN 0.228 nan 8.210 nan 0.000 0.402 144 L N 0.766 121.687 121.223 -0.504 0.000 2.079 144 L HA -0.149 4.192 4.340 0.001 0.000 0.210 144 L C -0.228 176.637 176.870 -0.008 0.000 1.081 144 L CA 1.393 55.989 54.840 -0.406 0.000 0.752 144 L CB -2.028 39.797 42.059 -0.391 0.000 0.896 144 L HN 0.262 nan 8.230 nan 0.000 0.433 145 P HA -0.202 nan 4.420 nan 0.000 0.219 145 P C 1.328 178.624 177.300 -0.007 0.000 1.150 145 P CA 1.565 64.645 63.100 -0.034 0.000 0.814 145 P CB -0.015 31.602 31.700 -0.139 0.000 0.787 146 Y N -1.731 118.620 120.300 0.085 0.000 2.263 146 Y HA -0.129 4.422 4.550 0.001 0.000 0.292 146 Y C 2.544 178.536 175.900 0.153 0.000 1.130 146 Y CA 0.674 58.856 58.100 0.136 0.000 1.179 146 Y CB -0.732 37.867 38.460 0.232 0.000 0.998 146 Y HN -0.096 nan 8.280 nan 0.000 0.532 147 W N 0.112 121.372 121.300 -0.066 0.000 2.363 147 W HA -0.148 4.513 4.660 0.001 0.000 0.296 147 W C 2.557 179.131 176.519 0.092 0.000 1.212 147 W CA 1.135 58.405 57.345 -0.125 0.000 1.260 147 W CB -0.855 28.416 29.460 -0.315 0.000 1.131 147 W HN -0.050 nan 8.180 nan 0.000 0.530 148 R N 0.799 121.504 120.500 0.341 0.000 2.092 148 R HA -0.135 4.206 4.340 0.001 0.000 0.231 148 R C 1.942 178.293 176.300 0.085 0.000 1.119 148 R CA 1.776 57.955 56.100 0.133 0.000 0.970 148 R CB -0.803 29.547 30.300 0.084 0.000 0.864 148 R HN 0.274 nan 8.270 nan 0.000 0.440 149 Q N -0.353 119.516 119.800 0.116 0.000 2.079 149 Q HA -0.087 4.254 4.340 0.001 0.000 0.200 149 Q C 2.118 178.176 176.000 0.098 0.000 0.974 149 Q CA 1.597 57.459 55.803 0.097 0.000 0.840 149 Q CB -0.099 28.717 28.738 0.129 0.000 0.898 149 Q HN 0.323 nan 8.270 nan 0.000 0.430 150 L N 0.168 121.468 121.223 0.128 0.000 2.027 150 L HA -0.190 4.150 4.340 0.001 0.000 0.206 150 L C 2.306 179.179 176.870 0.005 0.000 1.074 150 L CA 0.981 55.866 54.840 0.075 0.000 0.745 150 L CB -0.349 41.770 42.059 0.100 0.000 0.898 150 L HN 0.241 nan 8.230 nan 0.000 0.433 151 I N -0.133 120.458 120.570 0.035 0.000 2.127 151 I HA -0.329 3.842 4.170 0.001 0.000 0.241 151 I C 2.140 178.238 176.117 -0.031 0.000 1.075 151 I CA 1.386 62.676 61.300 -0.017 0.000 1.334 151 I CB -0.457 37.533 38.000 -0.016 0.000 1.040 151 I HN 0.295 nan 8.210 nan 0.000 0.405 152 D N 0.871 121.261 120.400 -0.017 0.000 2.144 152 D HA -0.132 4.509 4.640 0.001 0.000 0.199 152 D C 2.152 178.444 176.300 -0.013 0.000 0.984 152 D CA 1.553 55.542 54.000 -0.018 0.000 0.834 152 D CB -0.481 40.312 40.800 -0.011 0.000 0.955 152 D HN 0.441 nan 8.370 nan 0.000 0.465 153 G N 0.998 109.798 108.800 -0.000 0.000 2.404 153 G HA2 -0.179 3.781 3.960 0.001 0.000 0.215 153 G HA3 -0.179 3.781 3.960 0.001 0.000 0.215 153 G C 1.608 176.502 174.900 -0.011 0.000 1.174 153 G CA 0.076 45.182 45.100 0.010 0.000 0.780 153 G HN 0.182 nan 8.290 nan 0.000 0.537 154 L N 0.414 121.603 121.223 -0.057 0.000 2.083 154 L HA -0.007 4.334 4.340 0.001 0.000 0.209 154 L C 2.802 179.650 176.870 -0.036 0.000 1.083 154 L CA 1.542 56.330 54.840 -0.086 0.000 0.752 154 L CB -0.795 41.143 42.059 -0.203 0.000 0.899 154 L HN 0.306 nan 8.230 nan 0.000 0.433 155 K N -0.377 120.003 120.400 -0.034 0.000 2.097 155 K HA -0.160 4.160 4.320 0.001 0.000 0.206 155 K C 1.649 178.228 176.600 -0.035 0.000 1.049 155 K CA 1.193 57.467 56.287 -0.022 0.000 0.933 155 K CB -0.021 32.467 32.500 -0.019 0.000 0.717 155 K HN 0.323 nan 8.250 nan 0.000 0.442 156 D N 1.087 121.461 120.400 -0.042 0.000 2.117 156 D HA -0.126 4.514 4.640 0.001 0.000 0.198 156 D C 1.972 178.192 176.300 -0.134 0.000 0.982 156 D CA 1.004 54.963 54.000 -0.068 0.000 0.828 156 D CB -0.079 40.692 40.800 -0.049 0.000 0.967 156 D HN 0.153 nan 8.370 nan 0.000 0.464 157 L N 0.814 121.967 121.223 -0.116 0.000 2.093 157 L HA -0.110 4.230 4.340 0.001 0.000 0.208 157 L C 2.632 179.408 176.870 -0.157 0.000 1.085 157 L CA 0.903 55.612 54.840 -0.219 0.000 0.755 157 L CB -0.440 41.656 42.059 0.061 0.000 0.904 157 L HN -0.041 nan 8.230 nan 0.000 0.435 158 A N -0.074 122.733 122.820 -0.022 0.000 1.883 158 A HA -0.161 4.160 4.320 0.001 0.000 0.217 158 A C 2.339 179.918 177.584 -0.008 0.000 1.186 158 A CA 1.974 54.028 52.037 0.027 0.000 0.624 158 A CB -0.837 18.177 19.000 0.025 0.000 0.822 158 A HN 0.188 nan 8.150 nan 0.000 0.444 159 V N -0.164 119.719 119.914 -0.052 0.000 2.307 159 V HA -0.291 3.830 4.120 0.001 0.000 0.245 159 V C 2.713 178.762 176.094 -0.075 0.000 1.045 159 V CA 2.231 64.500 62.300 -0.050 0.000 1.024 159 V CB -0.835 30.957 31.823 -0.053 0.000 0.651 159 V HN 0.770 nan 8.190 nan 0.000 0.449 160 Q N -0.655 119.034 119.800 -0.186 0.000 2.181 160 Q HA -0.187 4.154 4.340 0.001 0.000 0.205 160 Q C 1.404 177.333 176.000 -0.118 0.000 0.980 160 Q CA 1.903 57.551 55.803 -0.259 0.000 0.862 160 Q CB -0.051 28.366 28.738 -0.535 0.000 0.905 160 Q HN 0.834 nan 8.270 nan 0.000 0.429 161 Y N -0.509 119.816 120.300 0.043 0.000 2.681 161 Y HA 0.209 4.760 4.550 0.001 0.000 0.267 161 Y C 1.613 177.512 175.900 -0.002 0.000 1.166 161 Y CA -0.666 57.447 58.100 0.023 0.000 1.209 161 Y CB 0.349 38.842 38.460 0.055 0.000 1.161 161 Y HN 0.130 nan 8.280 nan 0.000 0.534 162 R N 0.631 121.197 120.500 0.109 0.000 2.119 162 R HA -0.211 4.130 4.340 0.001 0.000 0.246 162 R C 0.479 176.800 176.300 0.034 0.000 1.146 162 R CA 2.254 58.387 56.100 0.055 0.000 0.962 162 R CB -0.631 29.684 30.300 0.024 0.000 0.863 162 R HN 0.310 nan 8.270 nan 0.000 0.442 163 D N 0.507 120.926 120.400 0.033 0.000 2.402 163 D HA 0.119 4.760 4.640 0.001 0.000 0.216 163 D C 0.361 176.650 176.300 -0.018 0.000 1.128 163 D CA -0.325 53.677 54.000 0.003 0.000 0.833 163 D CB -0.088 40.714 40.800 0.003 0.000 0.971 163 D HN 0.295 nan 8.370 nan 0.000 0.503 164 I N 1.808 122.368 120.570 -0.016 0.000 2.363 164 I HA 0.186 4.357 4.170 0.001 0.000 0.292 164 I C -2.164 173.875 176.117 -0.130 0.000 1.075 164 I CA -1.884 59.367 61.300 -0.081 0.000 1.333 164 I CB 0.724 38.652 38.000 -0.120 0.000 1.415 164 I HN -0.346 nan 8.210 nan 0.000 0.502 165 P HA 0.112 nan 4.420 nan 0.000 0.267 165 P C -0.949 176.217 177.300 -0.224 0.000 1.200 165 P CA -0.144 62.863 63.100 -0.156 0.000 0.772 165 P CB 0.674 32.292 31.700 -0.137 0.000 0.855 166 L N 3.382 124.477 121.223 -0.214 0.000 2.464 166 L HA 0.488 4.829 4.340 0.001 0.000 0.266 166 L C -1.582 175.181 176.870 -0.178 0.000 0.965 166 L CA -0.990 53.690 54.840 -0.268 0.000 0.833 166 L CB 1.875 43.767 42.059 -0.278 0.000 1.296 166 L HN 0.075 nan 8.230 nan 0.000 0.405 167 L N 4.242 125.365 121.223 -0.167 0.000 2.407 167 L HA 0.445 4.786 4.340 0.001 0.000 0.282 167 L C 0.136 177.005 176.870 -0.002 0.000 1.110 167 L CA 0.732 55.530 54.840 -0.070 0.000 0.863 167 L CB 0.199 42.235 42.059 -0.040 0.000 1.207 167 L HN 0.796 nan 8.230 nan 0.000 0.454 168 S N 5.452 121.151 115.700 -0.001 0.000 2.580 168 S HA 0.405 4.876 4.470 0.001 0.000 0.266 168 S C 0.027 174.671 174.600 0.073 0.000 1.354 168 S CA -0.415 57.812 58.200 0.043 0.000 1.008 168 S CB 0.346 63.555 63.200 0.015 0.000 0.898 168 S HN 0.517 nan 8.310 nan 0.000 0.555 169 R N 1.876 122.433 120.500 0.095 0.000 2.483 169 R HA 0.371 4.712 4.340 0.001 0.000 0.303 169 R C -0.893 175.441 176.300 0.058 0.000 0.987 169 R CA -0.449 55.700 56.100 0.082 0.000 0.881 169 R CB 1.453 31.815 30.300 0.103 0.000 1.177 169 R HN 0.826 nan 8.270 nan 0.000 0.451 170 T N -0.679 113.901 114.554 0.043 0.000 2.824 170 T HA 0.320 4.670 4.350 0.001 0.000 0.282 170 T C 0.199 174.916 174.700 0.027 0.000 0.993 170 T CA -0.755 61.365 62.100 0.032 0.000 0.967 170 T CB 1.250 70.136 68.868 0.030 0.000 0.960 170 T HN 0.631 nan 8.240 nan 0.000 0.441 171 N N 1.213 119.924 118.700 0.019 0.000 2.782 171 N HA -0.181 4.559 4.740 0.001 0.000 0.251 171 N C 1.171 176.691 175.510 0.017 0.000 1.101 171 N CA 1.674 54.733 53.050 0.015 0.000 0.764 171 N CB -1.563 36.934 38.487 0.017 0.000 1.122 171 N HN 1.646 nan 8.380 nan 0.000 0.561 172 G N -2.242 106.570 108.800 0.021 0.000 2.184 172 G HA2 -0.367 3.594 3.960 0.001 0.000 0.264 172 G HA3 -0.367 3.594 3.960 0.001 0.000 0.264 172 G C -0.159 174.761 174.900 0.035 0.000 0.975 172 G CA 0.705 45.820 45.100 0.025 0.000 0.642 172 G HN 0.417 nan 8.290 nan 0.000 0.536 173 Q N 0.408 120.230 119.800 0.035 0.000 2.222 173 Q HA 0.441 4.782 4.340 0.001 0.000 0.252 173 Q C -2.521 173.506 176.000 0.046 0.000 0.926 173 Q CA -2.118 53.708 55.803 0.038 0.000 0.899 173 Q CB 1.090 29.848 28.738 0.032 0.000 1.250 173 Q HN 0.132 nan 8.270 nan 0.000 0.441 174 P HA 0.013 nan 4.420 nan 0.000 0.261 174 P C -1.198 176.127 177.300 0.041 0.000 1.183 174 P CA 0.679 63.807 63.100 0.047 0.000 0.761 174 P CB 0.443 32.169 31.700 0.044 0.000 0.785 175 A N 2.867 125.711 122.820 0.040 0.000 2.552 175 A HA 0.652 4.972 4.320 0.001 0.000 0.288 175 A C -0.435 177.170 177.584 0.036 0.000 1.193 175 A CA -0.519 51.542 52.037 0.041 0.000 0.713 175 A CB 0.262 19.285 19.000 0.039 0.000 1.305 175 A HN 0.333 nan 8.150 nan 0.000 0.424 176 T N 3.468 118.051 114.554 0.048 0.000 2.765 176 T HA 0.221 4.572 4.350 0.001 0.000 0.275 176 T C -2.268 172.394 174.700 -0.064 0.000 1.007 176 T CA 0.575 62.691 62.100 0.026 0.000 1.175 176 T CB -0.538 68.327 68.868 -0.004 0.000 0.993 176 T HN 0.383 nan 8.240 nan 0.000 0.510 177 P HA 0.213 nan 4.420 nan 0.000 0.269 177 P C -0.051 177.151 177.300 -0.163 0.000 1.217 177 P CA -0.164 62.861 63.100 -0.125 0.000 0.783 177 P CB 0.668 32.296 31.700 -0.121 0.000 0.898 178 S N -0.617 115.006 115.700 -0.129 0.000 2.973 178 S HA 0.761 5.232 4.470 0.001 0.000 0.317 178 S C -1.234 173.300 174.600 -0.111 0.000 1.196 178 S CA -0.290 57.842 58.200 -0.113 0.000 0.894 178 S CB 0.730 63.885 63.200 -0.074 0.000 1.292 178 S HN 0.545 nan 8.310 nan 0.000 0.614 179 T N 0.091 114.593 114.554 -0.086 0.000 2.907 179 T HA 0.547 4.898 4.350 0.001 0.000 0.292 179 T C 1.209 175.868 174.700 -0.068 0.000 1.043 179 T CA -0.821 61.229 62.100 -0.084 0.000 1.003 179 T CB 0.837 69.676 68.868 -0.047 0.000 1.084 179 T HN 0.368 nan 8.240 nan 0.000 0.483 180 I N 1.656 122.169 120.570 -0.096 0.000 2.208 180 I HA -0.086 4.085 4.170 0.001 0.000 0.245 180 I C 2.722 178.904 176.117 0.108 0.000 1.097 180 I CA 2.138 63.400 61.300 -0.063 0.000 1.363 180 I CB -1.771 36.131 38.000 -0.164 0.000 1.051 180 I HN 0.994 nan 8.210 nan 0.000 0.413 181 G N 0.820 109.704 108.800 0.140 0.000 2.422 181 G HA2 -0.323 3.638 3.960 0.001 0.000 0.218 181 G HA3 -0.323 3.638 3.960 0.001 0.000 0.218 181 G C 1.753 176.704 174.900 0.085 0.000 1.146 181 G CA 1.106 46.295 45.100 0.148 0.000 0.769 181 G HN 0.275 nan 8.290 nan 0.000 0.547 182 K N 0.886 121.312 120.400 0.043 0.000 2.057 182 K HA -0.058 4.263 4.320 0.001 0.000 0.207 182 K C 2.283 178.907 176.600 0.039 0.000 1.049 182 K CA 1.267 57.566 56.287 0.019 0.000 0.931 182 K CB -0.208 32.284 32.500 -0.013 0.000 0.714 182 K HN 0.175 nan 8.250 nan 0.000 0.440 183 E N -0.145 120.093 120.200 0.063 0.000 2.204 183 E HA -0.117 4.233 4.350 0.001 0.000 0.194 183 E C 1.830 178.524 176.600 0.157 0.000 0.989 183 E CA 0.868 57.334 56.400 0.110 0.000 0.824 183 E CB -0.151 29.629 29.700 0.133 0.000 0.756 183 E HN 0.370 nan 8.360 nan 0.000 0.477 184 M N -0.071 119.626 119.600 0.161 0.000 2.193 184 M HA 0.070 4.551 4.480 0.001 0.000 0.265 184 M C 2.309 178.651 176.300 0.070 0.000 1.071 184 M CA 0.911 56.306 55.300 0.159 0.000 1.140 184 M CB -1.103 31.610 32.600 0.188 0.000 1.369 184 M HN 0.031 nan 8.290 nan 0.000 0.423 185 A N 1.268 124.124 122.820 0.061 0.000 1.908 185 A HA -0.198 4.123 4.320 0.001 0.000 0.218 185 A C 1.985 179.599 177.584 0.050 0.000 1.181 185 A CA 1.833 53.896 52.037 0.043 0.000 0.627 185 A CB -0.829 18.187 19.000 0.026 0.000 0.818 185 A HN 0.480 nan 8.150 nan 0.000 0.445 186 N N 0.236 118.956 118.700 0.034 0.000 2.104 186 N HA -0.143 4.598 4.740 0.001 0.000 0.190 186 N C 1.711 177.257 175.510 0.061 0.000 1.024 186 N CA 1.737 54.803 53.050 0.026 0.000 0.853 186 N CB -0.673 37.826 38.487 0.019 0.000 1.008 186 N HN 0.297 nan 8.380 nan 0.000 0.424 187 V N 1.511 121.443 119.914 0.030 0.000 2.358 187 V HA -0.153 3.967 4.120 0.001 0.000 0.246 187 V C 2.453 178.501 176.094 -0.076 0.000 1.047 187 V CA 1.693 63.966 62.300 -0.046 0.000 1.035 187 V CB -1.007 30.737 31.823 -0.132 0.000 0.658 187 V HN 0.294 nan 8.190 nan 0.000 0.452 188 A N -0.907 121.884 122.820 -0.048 0.000 1.908 188 A HA -0.288 4.032 4.320 0.001 0.000 0.218 188 A C 2.167 179.781 177.584 0.050 0.000 1.181 188 A CA 2.166 54.183 52.037 -0.033 0.000 0.627 188 A CB -0.801 18.195 19.000 -0.007 0.000 0.818 188 A HN 0.636 nan 8.150 nan 0.000 0.445 189 Y N 0.438 120.742 120.300 0.007 0.000 2.181 189 Y HA -0.198 4.352 4.550 0.001 0.000 0.288 189 Y C 2.537 178.500 175.900 0.105 0.000 1.146 189 Y CA 2.089 60.246 58.100 0.095 0.000 1.164 189 Y CB -0.207 38.266 38.460 0.021 0.000 0.982 189 Y HN 0.265 nan 8.280 nan 0.000 0.515 190 R N -0.671 119.951 120.500 0.204 0.000 2.092 190 R HA -0.158 4.183 4.340 0.001 0.000 0.231 190 R C 2.329 178.613 176.300 -0.028 0.000 1.119 190 R CA 1.861 58.019 56.100 0.096 0.000 0.970 190 R CB -0.337 29.985 30.300 0.036 0.000 0.864 190 R HN 0.408 nan 8.270 nan 0.000 0.440 191 M N 0.378 119.921 119.600 -0.095 0.000 2.117 191 M HA -0.163 4.318 4.480 0.001 0.000 0.262 191 M C 1.962 178.299 176.300 0.062 0.000 1.065 191 M CA 1.521 56.764 55.300 -0.095 0.000 1.114 191 M CB -0.155 32.360 32.600 -0.142 0.000 1.361 191 M HN 0.097 nan 8.290 nan 0.000 0.408 192 E N 0.180 120.339 120.200 -0.067 0.000 2.110 192 E HA -0.172 4.179 4.350 0.001 0.000 0.193 192 E C 2.074 178.503 176.600 -0.286 0.000 0.988 192 E CA 1.068 57.331 56.400 -0.229 0.000 0.804 192 E CB -0.173 29.216 29.700 -0.518 0.000 0.745 192 E HN 0.538 nan 8.360 nan 0.000 0.458 193 R N 0.455 120.814 120.500 -0.235 0.000 2.073 193 R HA -0.124 4.217 4.340 0.001 0.000 0.234 193 R C 2.378 178.714 176.300 0.060 0.000 1.134 193 R CA 1.069 57.113 56.100 -0.093 0.000 0.952 193 R CB -0.132 30.184 30.300 0.026 0.000 0.850 193 R HN 0.139 nan 8.270 nan 0.000 0.433 194 Q N -0.300 119.578 119.800 0.130 0.000 2.167 194 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 194 Q C 1.833 178.072 176.000 0.399 0.000 0.970 194 Q CA 1.266 57.216 55.803 0.243 0.000 0.855 194 Q CB -0.414 28.467 28.738 0.238 0.000 0.911 194 Q HN 0.432 nan 8.270 nan 0.000 0.438 195 Y N 1.608 122.076 120.300 0.280 0.000 2.128 195 Y HA -0.323 4.228 4.550 0.001 0.000 0.284 195 Y C 2.743 178.727 175.900 0.139 0.000 1.154 195 Y CA 2.931 61.231 58.100 0.333 0.000 1.149 195 Y CB -0.402 38.180 38.460 0.203 0.000 0.976 195 Y HN 0.150 nan 8.280 nan 0.000 0.505 196 R N 0.538 121.221 120.500 0.306 0.000 2.081 196 R HA -0.185 4.155 4.340 0.001 0.000 0.235 196 R C 2.057 178.416 176.300 0.100 0.000 1.131 196 R CA 2.095 58.300 56.100 0.176 0.000 0.960 196 R CB -1.397 28.952 30.300 0.081 0.000 0.856 196 R HN 0.706 nan 8.270 nan 0.000 0.436 197 Q N -0.208 119.661 119.800 0.114 0.000 2.050 197 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 197 Q C 2.337 178.377 176.000 0.068 0.000 0.980 197 Q CA 1.382 57.243 55.803 0.098 0.000 0.840 197 Q CB -0.279 28.534 28.738 0.125 0.000 0.898 197 Q HN 0.425 nan 8.270 nan 0.000 0.424 198 L N 1.572 122.837 121.223 0.071 0.000 2.042 198 L HA -0.207 4.134 4.340 0.001 0.000 0.210 198 L C 1.803 178.596 176.870 -0.129 0.000 1.076 198 L CA 2.013 56.828 54.840 -0.042 0.000 0.749 198 L CB -0.748 41.187 42.059 -0.208 0.000 0.893 198 L HN 0.154 nan 8.230 nan 0.000 0.432 199 N N -0.734 117.863 118.700 -0.172 0.000 2.289 199 N HA -0.190 4.551 4.740 0.001 0.000 0.184 199 N C 1.751 177.227 175.510 -0.057 0.000 1.016 199 N CA 1.334 54.293 53.050 -0.152 0.000 0.872 199 N CB -0.042 38.370 38.487 -0.126 0.000 0.973 199 N HN 0.600 nan 8.380 nan 0.000 0.433 200 Q N -0.759 119.032 119.800 -0.015 0.000 2.424 200 Q HA 0.131 4.471 4.340 0.001 0.000 0.204 200 Q C -0.173 175.833 176.000 0.009 0.000 0.933 200 Q CA -0.061 55.746 55.803 0.007 0.000 0.929 200 Q CB 0.670 29.426 28.738 0.030 0.000 1.037 200 Q HN 0.110 nan 8.270 nan 0.000 0.511 201 V N 2.692 122.611 119.914 0.010 0.000 2.673 201 V HA -0.087 4.034 4.120 0.001 0.000 0.303 201 V C 0.411 176.513 176.094 0.012 0.000 1.046 201 V CA 0.536 62.854 62.300 0.030 0.000 1.126 201 V CB 0.636 32.490 31.823 0.051 0.000 0.934 201 V HN 0.224 nan 8.190 nan 0.000 0.487 202 E N 4.465 124.675 120.200 0.016 0.000 2.289 202 E HA 0.382 4.733 4.350 0.001 0.000 0.278 202 E C -0.651 175.868 176.600 -0.135 0.000 1.032 202 E CA -0.238 56.136 56.400 -0.043 0.000 0.854 202 E CB 1.217 30.896 29.700 -0.034 0.000 1.046 202 E HN 0.506 nan 8.360 nan 0.000 0.409 203 I N 5.042 125.453 120.570 -0.265 0.000 2.337 203 I HA 0.179 4.350 4.170 0.001 0.000 0.285 203 I C -0.290 175.399 176.117 -0.712 0.000 1.041 203 I CA -0.361 60.579 61.300 -0.600 0.000 1.199 203 I CB 0.326 38.158 38.000 -0.279 0.000 1.370 203 I HN 0.310 nan 8.210 nan 0.000 0.470 204 L N 5.533 126.039 121.223 -1.196 0.000 2.379 204 L HA 0.795 5.136 4.340 0.001 0.000 0.269 204 L C 0.612 177.283 176.870 -0.332 0.000 1.084 204 L CA -0.449 54.057 54.840 -0.557 0.000 0.802 204 L CB 1.395 43.272 42.059 -0.304 0.000 1.175 204 L HN 0.611 nan 8.230 nan 0.000 0.448 205 G N 0.997 109.744 108.800 -0.088 0.000 2.704 205 G HA2 0.678 4.639 3.960 0.001 0.000 0.293 205 G HA3 0.678 4.639 3.960 0.001 0.000 0.293 205 G C -1.777 173.197 174.900 0.124 0.000 1.421 205 G CA -0.526 44.591 45.100 0.028 0.000 0.870 205 G HN 0.600 nan 8.290 nan 0.000 0.492 206 K N -1.089 119.396 120.400 0.141 0.000 2.522 206 K HA 0.862 5.183 4.320 0.001 0.000 0.275 206 K C -1.523 175.193 176.600 0.194 0.000 1.006 206 K CA -0.993 55.407 56.287 0.188 0.000 0.890 206 K CB 2.243 34.767 32.500 0.041 0.000 1.475 206 K HN 0.909 nan 8.250 nan 0.000 0.441 207 I N 1.949 122.657 120.570 0.229 0.000 2.675 207 I HA 0.385 4.556 4.170 0.001 0.000 0.284 207 I C -1.947 174.245 176.117 0.125 0.000 1.285 207 I CA -0.043 61.330 61.300 0.121 0.000 1.079 207 I CB 1.410 39.512 38.000 0.171 0.000 1.318 207 I HN 0.923 nan 8.210 nan 0.000 0.439 208 N N 4.737 123.373 118.700 -0.107 0.000 2.194 208 N HA 0.426 5.166 4.740 0.001 0.000 0.233 208 N C -0.130 175.132 175.510 -0.412 0.000 1.392 208 N CA 0.079 52.873 53.050 -0.428 0.000 0.790 208 N CB 0.541 38.574 38.487 -0.756 0.000 1.291 208 N HN 0.994 nan 8.380 nan 0.000 0.518 209 G N 0.144 108.859 108.800 -0.141 0.000 2.796 209 G HA2 0.166 4.127 3.960 0.001 0.000 0.571 209 G HA3 0.166 4.127 3.960 0.001 0.000 0.571 209 G C 0.927 175.756 174.900 -0.119 0.000 1.370 209 G CA 0.095 45.164 45.100 -0.052 0.000 0.856 209 G HN 0.967 nan 8.290 nan 0.000 0.538 210 A N -1.050 121.710 122.820 -0.100 0.000 1.909 210 A HA -0.006 4.315 4.320 0.001 0.000 0.221 210 A C 2.568 180.105 177.584 -0.078 0.000 1.223 210 A CA 4.730 56.718 52.037 -0.082 0.000 0.658 210 A CB -0.801 18.154 19.000 -0.075 0.000 0.831 210 A HN 2.463 nan 8.150 nan 0.000 0.462 211 V N -5.983 113.872 119.914 -0.098 0.000 3.330 211 V HA 0.641 4.762 4.120 0.001 0.000 0.309 211 V C 1.076 177.090 176.094 -0.135 0.000 1.481 211 V CA 0.628 62.873 62.300 -0.091 0.000 1.068 211 V CB -0.479 31.302 31.823 -0.069 0.000 0.935 211 V HN 1.903 nan 8.190 nan 0.000 0.453 212 G N 1.500 110.175 108.800 -0.208 0.000 2.159 212 G HA2 -0.228 3.733 3.960 0.001 0.000 0.227 212 G HA3 -0.228 3.733 3.960 0.001 0.000 0.227 212 G C 0.232 174.857 174.900 -0.457 0.000 0.986 212 G CA 0.315 45.226 45.100 -0.316 0.000 0.651 212 G HN 0.506 nan 8.290 nan 0.000 0.523 213 N N -0.075 118.402 118.700 -0.372 0.000 2.200 213 N HA 0.261 5.001 4.740 0.001 0.000 0.224 213 N C 0.421 175.832 175.510 -0.165 0.000 1.179 213 N CA 0.061 52.937 53.050 -0.290 0.000 0.877 213 N CB 0.157 38.575 38.487 -0.116 0.000 1.072 213 N HN 0.498 nan 8.380 nan 0.000 0.519 214 Y N 0.044 120.248 120.300 -0.161 0.000 4.079 214 Y HA -0.326 4.225 4.550 0.001 0.000 0.223 214 Y C 1.378 177.239 175.900 -0.065 0.000 1.155 214 Y CA 0.026 57.966 58.100 -0.266 0.000 1.805 214 Y CB -2.914 35.385 38.460 -0.268 0.000 1.571 214 Y HN 0.258 nan 8.280 nan 0.000 0.654 215 N N 0.347 119.077 118.700 0.050 0.000 2.021 215 N HA -0.291 4.449 4.740 0.001 0.000 0.198 215 N C 2.083 177.595 175.510 0.003 0.000 1.041 215 N CA 1.711 54.775 53.050 0.023 0.000 0.862 215 N CB -0.264 38.207 38.487 -0.025 0.000 1.048 215 N HN 0.593 nan 8.380 nan 0.000 0.427 216 A N 1.505 124.299 122.820 -0.043 0.000 1.902 216 A HA -0.172 4.149 4.320 0.001 0.000 0.217 216 A C 1.800 179.223 177.584 -0.269 0.000 1.181 216 A CA 1.545 53.463 52.037 -0.198 0.000 0.623 216 A CB -0.889 17.897 19.000 -0.356 0.000 0.818 216 A HN 0.371 nan 8.150 nan 0.000 0.443 217 H N 0.044 118.851 119.070 -0.439 0.000 2.290 217 H HA -0.074 4.482 4.556 0.001 0.000 0.298 217 H C 1.859 177.025 175.328 -0.270 0.000 1.087 217 H CA 1.857 57.443 56.048 -0.771 0.000 1.291 217 H CB -0.451 28.346 29.762 -1.608 0.000 1.369 217 H HN 0.474 nan 8.280 nan 0.000 0.492 218 I N 0.240 120.844 120.570 0.058 0.000 2.394 218 I HA -0.212 3.959 4.170 0.001 0.000 0.251 218 I C 2.564 178.777 176.117 0.160 0.000 1.136 218 I CA 0.809 62.244 61.300 0.225 0.000 1.425 218 I CB -0.327 37.785 38.000 0.187 0.000 1.079 218 I HN 0.316 nan 8.210 nan 0.000 0.425 219 A N 0.754 123.616 122.820 0.069 0.000 1.902 219 A HA -0.140 4.180 4.320 0.001 0.000 0.217 219 A C 2.477 180.084 177.584 0.038 0.000 1.181 219 A CA 2.024 54.080 52.037 0.031 0.000 0.623 219 A CB -0.615 18.372 19.000 -0.023 0.000 0.818 219 A HN 0.434 nan 8.150 nan 0.000 0.443 220 A N -2.493 120.371 122.820 0.073 0.000 1.911 220 A HA 0.317 4.638 4.320 0.001 0.000 0.212 220 A C 0.608 178.154 177.584 -0.064 0.000 1.189 220 A CA 0.575 52.636 52.037 0.041 0.000 0.639 220 A CB -0.074 19.064 19.000 0.231 0.000 0.839 220 A HN 0.467 nan 8.150 nan 0.000 0.449 221 Y N -0.151 120.353 120.300 0.340 0.000 2.748 221 Y HA 0.290 4.840 4.550 0.001 0.000 0.359 221 Y C -1.830 174.297 175.900 0.377 0.000 1.030 221 Y CA -1.976 56.352 58.100 0.381 0.000 1.169 221 Y CB 1.254 40.048 38.460 0.556 0.000 1.127 221 Y HN 0.250 nan 8.280 nan 0.000 0.644 222 P HA -0.128 nan 4.420 nan 0.000 0.223 222 P C 1.042 178.450 177.300 0.181 0.000 1.151 222 P CA 1.650 64.889 63.100 0.232 0.000 0.787 222 P CB 0.396 32.178 31.700 0.136 0.000 0.788 223 E N 0.122 120.421 120.200 0.164 0.000 2.478 223 E HA 0.164 4.515 4.350 0.001 0.000 0.194 223 E C 1.000 177.619 176.600 0.031 0.000 1.045 223 E CA 0.179 56.634 56.400 0.091 0.000 0.868 223 E CB -0.568 29.182 29.700 0.083 0.000 0.885 223 E HN 0.109 nan 8.360 nan 0.000 0.505 224 V N 1.992 121.900 119.914 -0.011 0.000 2.509 224 V HA 0.249 4.370 4.120 0.001 0.000 0.284 224 V C -0.173 175.666 176.094 -0.426 0.000 1.047 224 V CA -0.748 61.352 62.300 -0.335 0.000 0.952 224 V CB 1.772 33.097 31.823 -0.831 0.000 0.988 224 V HN 0.398 nan 8.190 nan 0.000 0.469 225 D N 3.406 123.598 120.400 -0.347 0.000 2.483 225 D HA 0.107 4.748 4.640 0.001 0.000 0.220 225 D C 0.531 176.660 176.300 -0.284 0.000 1.173 225 D CA -0.202 53.674 54.000 -0.206 0.000 0.964 225 D CB 0.283 41.030 40.800 -0.088 0.000 1.046 225 D HN 0.559 nan 8.370 nan 0.000 0.517 226 W N 1.268 122.456 121.300 -0.187 0.000 2.465 226 W HA -0.043 4.617 4.660 0.002 0.000 0.268 226 W C 2.298 178.551 176.519 -0.444 0.000 1.242 226 W CA 0.189 57.331 57.345 -0.338 0.000 1.248 226 W CB -0.163 28.982 29.460 -0.524 0.000 1.118 226 W HN 0.609 nan 8.180 nan 0.000 0.587 227 H N 0.196 119.050 119.070 -0.360 0.000 2.357 227 H HA -0.197 4.360 4.556 0.001 0.000 0.301 227 H C 2.224 177.538 175.328 -0.023 0.000 1.082 227 H CA 1.628 57.592 56.048 -0.140 0.000 1.342 227 H CB 0.092 29.877 29.762 0.038 0.000 1.389 227 H HN 0.233 nan 8.280 nan 0.000 0.511 228 Q N -0.143 119.628 119.800 -0.049 0.000 2.083 228 Q HA -0.160 4.180 4.340 0.001 0.000 0.198 228 Q C 2.099 178.004 176.000 -0.159 0.000 0.969 228 Q CA 1.200 56.896 55.803 -0.178 0.000 0.838 228 Q CB -0.165 28.508 28.738 -0.108 0.000 0.900 228 Q HN 0.402 nan 8.270 nan 0.000 0.436 229 F N 0.833 120.665 119.950 -0.196 0.000 2.095 229 F HA -0.258 4.270 4.527 0.001 0.000 0.298 229 F C 2.662 178.482 175.800 0.033 0.000 1.104 229 F CA 1.862 59.781 58.000 -0.135 0.000 1.232 229 F CB -0.653 38.239 39.000 -0.179 0.000 0.987 229 F HN 0.127 nan 8.300 nan 0.000 0.475 230 S N -0.353 115.582 115.700 0.391 0.000 2.353 230 S HA -0.318 4.153 4.470 0.001 0.000 0.222 230 S C 2.192 176.733 174.600 -0.099 0.000 1.035 230 S CA 1.786 60.235 58.200 0.415 0.000 1.025 230 S CB -0.709 62.897 63.200 0.675 0.000 0.902 230 S HN 0.640 nan 8.310 nan 0.000 0.440 231 E N 0.347 120.020 120.200 -0.879 0.000 2.085 231 E HA -0.214 4.137 4.350 0.001 0.000 0.194 231 E C 1.958 178.187 176.600 -0.619 0.000 0.994 231 E CA 1.603 57.069 56.400 -1.558 0.000 0.801 231 E CB -0.248 28.280 29.700 -1.952 0.000 0.743 231 E HN 0.711 nan 8.360 nan 0.000 0.453 232 E N -0.176 119.785 120.200 -0.397 0.000 2.051 232 E HA -0.200 4.150 4.350 0.001 0.000 0.192 232 E C 1.935 178.451 176.600 -0.140 0.000 0.991 232 E CA 1.296 57.542 56.400 -0.257 0.000 0.799 232 E CB -0.330 29.204 29.700 -0.277 0.000 0.748 232 E HN 0.329 nan 8.360 nan 0.000 0.449 233 F N 1.383 121.224 119.950 -0.182 0.000 2.075 233 F HA -0.247 4.281 4.527 0.001 0.000 0.297 233 F C 2.226 178.042 175.800 0.027 0.000 1.113 233 F CA 1.205 59.193 58.000 -0.020 0.000 1.218 233 F CB -0.137 39.002 39.000 0.232 0.000 0.984 233 F HN -0.200 nan 8.300 nan 0.000 0.472 234 V N 0.482 120.427 119.914 0.051 0.000 2.287 234 V HA -0.355 3.765 4.120 0.001 0.000 0.248 234 V C 2.601 178.624 176.094 -0.119 0.000 1.053 234 V CA 2.462 64.751 62.300 -0.017 0.000 1.027 234 V CB -1.428 30.517 31.823 0.204 0.000 0.646 234 V HN 0.660 nan 8.190 nan 0.000 0.447 235 T N -1.172 113.309 114.554 -0.123 0.000 2.915 235 T HA -0.168 4.183 4.350 0.001 0.000 0.269 235 T C 1.948 176.562 174.700 -0.143 0.000 1.071 235 T CA 1.550 63.582 62.100 -0.114 0.000 1.132 235 T CB -0.564 68.234 68.868 -0.116 0.000 0.878 235 T HN 0.618 nan 8.240 nan 0.000 0.479 236 S N 1.586 117.173 115.700 -0.189 0.000 2.447 236 S HA 0.097 4.568 4.470 0.001 0.000 0.233 236 S C 1.853 176.333 174.600 -0.201 0.000 1.006 236 S CA 0.434 58.523 58.200 -0.185 0.000 0.957 236 S CB -0.864 62.220 63.200 -0.194 0.000 0.773 236 S HN 0.574 nan 8.310 nan 0.000 0.507 237 L N 0.908 121.974 121.223 -0.262 0.000 2.591 237 L HA 0.303 4.644 4.340 0.001 0.000 0.228 237 L C 1.824 178.612 176.870 -0.136 0.000 1.133 237 L CA 0.357 55.066 54.840 -0.219 0.000 0.880 237 L CB -0.645 41.245 42.059 -0.282 0.000 1.033 237 L HN 0.607 nan 8.230 nan 0.000 0.450 238 G N 0.394 109.123 108.800 -0.119 0.000 2.143 238 G HA2 -0.227 3.734 3.960 0.001 0.000 0.249 238 G HA3 -0.227 3.734 3.960 0.001 0.000 0.249 238 G C 0.153 175.000 174.900 -0.089 0.000 0.981 238 G CA -0.210 44.837 45.100 -0.088 0.000 0.665 238 G HN 0.151 nan 8.290 nan 0.000 0.528 239 I N 0.182 120.694 120.570 -0.097 0.000 2.607 239 I HA 0.402 4.573 4.170 0.001 0.000 0.305 239 I C 0.686 176.772 176.117 -0.051 0.000 0.995 239 I CA -1.048 60.197 61.300 -0.093 0.000 1.148 239 I CB 1.410 39.352 38.000 -0.096 0.000 1.323 239 I HN 0.159 nan 8.210 nan 0.000 0.461 240 Q N 2.536 122.299 119.800 -0.062 0.000 2.267 240 Q HA 0.123 4.464 4.340 0.001 0.000 0.255 240 Q C -0.958 175.095 176.000 0.089 0.000 0.923 240 Q CA -0.323 55.481 55.803 0.002 0.000 0.925 240 Q CB 1.274 29.985 28.738 -0.044 0.000 1.195 240 Q HN 0.465 nan 8.270 nan 0.000 0.417 241 W N 3.301 124.570 121.300 -0.051 0.000 2.253 241 W HA 0.090 4.751 4.660 0.001 0.000 0.322 241 W C -0.364 176.157 176.519 0.002 0.000 1.342 241 W CA -0.306 57.029 57.345 -0.017 0.000 1.218 241 W CB 0.335 29.793 29.460 -0.003 0.000 1.205 241 W HN 0.560 nan 8.180 nan 0.000 0.551 242 N N 7.656 126.182 118.700 -0.290 0.000 2.626 242 N HA 0.220 4.961 4.740 0.001 0.000 0.249 242 N C -1.481 173.581 175.510 -0.748 0.000 1.021 242 N CA -1.511 51.313 53.050 -0.376 0.000 0.886 242 N CB 1.562 39.960 38.487 -0.149 0.000 1.149 242 N HN 0.157 nan 8.380 nan 0.000 0.517 243 P HA -0.109 nan 4.420 nan 0.000 0.221 243 P C -0.678 176.272 177.300 -0.583 0.000 1.150 243 P CA 0.996 63.407 63.100 -1.149 0.000 0.800 243 P CB 0.159 31.121 31.700 -1.231 0.000 0.787 244 Y N 0.699 120.826 120.300 -0.288 0.000 2.334 244 Y HA 0.476 5.026 4.550 0.001 0.000 0.336 244 Y C 1.010 176.821 175.900 -0.149 0.000 0.960 244 Y CA -0.232 57.767 58.100 -0.168 0.000 1.164 244 Y CB 1.448 39.835 38.460 -0.121 0.000 1.155 244 Y HN -0.101 nan 8.280 nan 0.000 0.478 245 T N -1.765 112.756 114.554 -0.056 0.000 2.769 245 T HA 0.585 4.935 4.350 0.001 0.000 0.306 245 T C 0.130 174.784 174.700 -0.077 0.000 1.400 245 T CA -0.449 61.613 62.100 -0.064 0.000 1.007 245 T CB 1.486 70.297 68.868 -0.095 0.000 1.392 245 T HN 0.483 nan 8.240 nan 0.000 0.500 246 T N -0.969 113.547 114.554 -0.063 0.000 3.753 246 T HA 0.284 4.635 4.350 0.001 0.000 0.299 246 T C 1.464 176.121 174.700 -0.071 0.000 1.202 246 T CA 0.353 62.421 62.100 -0.053 0.000 0.945 246 T CB -0.385 68.472 68.868 -0.019 0.000 2.279 246 T HN 0.786 nan 8.240 nan 0.000 0.509 247 Q N 0.261 120.033 119.800 -0.046 0.000 2.172 247 Q HA 0.070 4.411 4.340 0.001 0.000 0.200 247 Q C 0.913 176.886 176.000 -0.046 0.000 0.964 247 Q CA 0.695 56.471 55.803 -0.045 0.000 0.855 247 Q CB -0.406 28.324 28.738 -0.014 0.000 0.918 247 Q HN 0.753 nan 8.270 nan 0.000 0.444 248 I N -1.983 118.555 120.570 -0.053 0.000 2.676 248 I HA 0.400 4.571 4.170 0.001 0.000 0.309 248 I C -0.156 175.871 176.117 -0.151 0.000 0.990 248 I CA -1.121 60.130 61.300 -0.082 0.000 1.168 248 I CB 1.356 39.299 38.000 -0.096 0.000 1.343 248 I HN -0.167 nan 8.210 nan 0.000 0.482 249 E N 5.415 125.508 120.200 -0.177 0.000 2.316 249 E HA 0.179 4.530 4.350 0.001 0.000 0.275 249 E C -1.857 174.479 176.600 -0.441 0.000 1.029 249 E CA -2.120 54.182 56.400 -0.164 0.000 0.871 249 E CB 1.309 31.005 29.700 -0.007 0.000 1.022 249 E HN 0.466 nan 8.360 nan 0.000 0.418 250 P HA -0.170 nan 4.420 nan 0.000 0.220 250 P C -0.293 176.843 177.300 -0.274 0.000 1.144 250 P CA 1.284 64.220 63.100 -0.274 0.000 0.800 250 P CB 0.080 31.721 31.700 -0.099 0.000 0.772 251 H N -2.829 116.220 119.070 -0.035 0.000 3.428 251 H HA -0.110 4.446 4.556 0.001 0.000 0.204 251 H C 0.833 176.024 175.328 -0.229 0.000 1.078 251 H CA 0.752 56.686 56.048 -0.191 0.000 1.183 251 H CB -2.749 26.893 29.762 -0.200 0.000 1.132 251 H HN 0.277 nan 8.280 nan 0.000 0.323 252 D N 0.642 121.038 120.400 -0.006 0.000 2.144 252 D HA -0.119 4.522 4.640 0.001 0.000 0.199 252 D C 2.131 178.414 176.300 -0.029 0.000 0.984 252 D CA 1.792 55.785 54.000 -0.013 0.000 0.834 252 D CB -0.508 40.305 40.800 0.022 0.000 0.955 252 D HN 0.730 nan 8.370 nan 0.000 0.465 253 Y N 0.434 120.714 120.300 -0.032 0.000 2.352 253 Y HA 0.001 4.551 4.550 0.001 0.000 0.292 253 Y C 2.070 177.908 175.900 -0.103 0.000 1.136 253 Y CA 0.605 58.676 58.100 -0.048 0.000 1.227 253 Y CB -0.713 37.725 38.460 -0.038 0.000 0.991 253 Y HN -0.092 nan 8.280 nan 0.000 0.545 254 I N 0.950 120.951 120.570 -0.948 0.000 2.252 254 I HA -0.225 3.945 4.170 0.001 0.000 0.245 254 I C 2.783 178.546 176.117 -0.591 0.000 1.102 254 I CA 1.144 61.872 61.300 -0.953 0.000 1.385 254 I CB -0.655 36.762 38.000 -0.972 0.000 1.064 254 I HN 0.423 nan 8.210 nan 0.000 0.414 255 A N 0.751 123.378 122.820 -0.322 0.000 1.902 255 A HA -0.218 4.103 4.320 0.001 0.000 0.217 255 A C 2.173 179.742 177.584 -0.025 0.000 1.181 255 A CA 1.645 53.610 52.037 -0.121 0.000 0.623 255 A CB -0.564 18.395 19.000 -0.069 0.000 0.818 255 A HN 0.427 nan 8.150 nan 0.000 0.443 256 E N -0.413 119.773 120.200 -0.024 0.000 2.077 256 E HA -0.175 4.175 4.350 0.001 0.000 0.193 256 E C 1.997 178.643 176.600 0.076 0.000 0.989 256 E CA 1.193 57.620 56.400 0.044 0.000 0.800 256 E CB -0.269 29.469 29.700 0.064 0.000 0.746 256 E HN 0.633 nan 8.360 nan 0.000 0.452 257 L N 0.059 121.305 121.223 0.039 0.000 2.027 257 L HA -0.158 4.183 4.340 0.001 0.000 0.206 257 L C 2.027 179.063 176.870 0.277 0.000 1.074 257 L CA 1.081 55.981 54.840 0.101 0.000 0.745 257 L CB -0.055 42.015 42.059 0.018 0.000 0.898 257 L HN 0.092 nan 8.230 nan 0.000 0.433 258 F N 0.251 120.207 119.950 0.010 0.000 2.293 258 F HA -0.161 4.366 4.527 0.001 0.000 0.300 258 F C 2.317 178.154 175.800 0.062 0.000 1.086 258 F CA 0.697 58.712 58.000 0.025 0.000 1.375 258 F CB -0.965 38.021 39.000 -0.024 0.000 1.045 258 F HN 0.228 nan 8.300 nan 0.000 0.516 259 D N -0.431 120.115 120.400 0.244 0.000 2.178 259 D HA -0.137 4.504 4.640 0.001 0.000 0.202 259 D C 2.454 178.865 176.300 0.185 0.000 0.974 259 D CA 1.446 55.547 54.000 0.169 0.000 0.841 259 D CB -0.486 40.384 40.800 0.117 0.000 0.953 259 D HN 0.389 nan 8.370 nan 0.000 0.478 260 C N -0.739 118.692 119.300 0.219 0.000 2.475 260 C HA 0.091 4.552 4.460 0.001 0.000 0.279 260 C C 2.665 177.892 174.990 0.395 0.000 1.322 260 C CA -0.212 58.965 59.018 0.266 0.000 1.734 260 C CB -0.961 26.930 27.740 0.253 0.000 2.005 260 C HN 0.052 nan 8.230 nan 0.000 0.495 261 V N 2.339 122.501 119.914 0.414 0.000 2.407 261 V HA -0.109 4.011 4.120 0.001 0.000 0.248 261 V C 3.232 179.557 176.094 0.386 0.000 1.055 261 V CA 2.280 64.903 62.300 0.538 0.000 1.049 261 V CB -1.373 30.665 31.823 0.358 0.000 0.662 261 V HN 0.698 nan 8.190 nan 0.000 0.455 262 A N -0.136 122.826 122.820 0.236 0.000 1.930 262 A HA -0.194 4.127 4.320 0.001 0.000 0.217 262 A C 2.387 180.053 177.584 0.136 0.000 1.175 262 A CA 1.552 53.678 52.037 0.150 0.000 0.627 262 A CB -0.443 18.616 19.000 0.098 0.000 0.815 262 A HN 0.498 nan 8.150 nan 0.000 0.443 263 R N -2.048 118.544 120.500 0.152 0.000 2.092 263 R HA -0.085 4.256 4.340 0.001 0.000 0.231 263 R C 2.004 178.338 176.300 0.057 0.000 1.119 263 R CA 1.514 57.673 56.100 0.098 0.000 0.970 263 R CB -0.467 29.900 30.300 0.111 0.000 0.864 263 R HN 0.613 nan 8.270 nan 0.000 0.440 264 F N 2.402 122.304 119.950 -0.080 0.000 2.113 264 F HA -0.169 4.358 4.527 0.001 0.000 0.297 264 F C 1.859 177.550 175.800 -0.183 0.000 1.103 264 F CA 1.461 59.276 58.000 -0.309 0.000 1.248 264 F CB -0.166 38.334 39.000 -0.833 0.000 0.999 264 F HN -0.065 nan 8.300 nan 0.000 0.475 265 N N -0.119 118.695 118.700 0.190 0.000 2.149 265 N HA -0.155 4.586 4.740 0.001 0.000 0.188 265 N C 1.783 177.294 175.510 0.001 0.000 1.019 265 N CA 1.911 55.056 53.050 0.158 0.000 0.857 265 N CB -0.944 37.657 38.487 0.190 0.000 0.997 265 N HN 0.310 nan 8.380 nan 0.000 0.426 266 T N 1.366 115.909 114.554 -0.018 0.000 2.777 266 T HA 0.058 4.409 4.350 0.001 0.000 0.266 266 T C 2.060 176.712 174.700 -0.080 0.000 1.040 266 T CA 0.518 62.595 62.100 -0.037 0.000 1.141 266 T CB -0.104 68.753 68.868 -0.018 0.000 0.868 266 T HN 0.189 nan 8.240 nan 0.000 0.444 267 I N 0.588 121.062 120.570 -0.159 0.000 2.286 267 I HA -0.128 4.042 4.170 0.001 0.000 0.248 267 I C 2.223 178.234 176.117 -0.176 0.000 1.115 267 I CA 0.818 61.999 61.300 -0.199 0.000 1.392 267 I CB -0.248 37.542 38.000 -0.350 0.000 1.065 267 I HN 0.175 nan 8.210 nan 0.000 0.418 268 L N 0.663 121.745 121.223 -0.234 0.000 2.156 268 L HA -0.096 4.245 4.340 0.001 0.000 0.208 268 L C 2.218 179.129 176.870 0.069 0.000 1.095 268 L CA 1.656 56.450 54.840 -0.076 0.000 0.770 268 L CB -0.317 41.699 42.059 -0.072 0.000 0.914 268 L HN 0.107 nan 8.230 nan 0.000 0.439 269 I N -0.503 120.073 120.570 0.010 0.000 2.179 269 I HA -0.288 3.883 4.170 0.001 0.000 0.242 269 I C 2.178 178.288 176.117 -0.012 0.000 1.088 269 I CA 1.617 62.915 61.300 -0.002 0.000 1.357 269 I CB -0.376 37.603 38.000 -0.035 0.000 1.051 269 I HN 0.314 nan 8.210 nan 0.000 0.409 270 D N 0.741 121.136 120.400 -0.009 0.000 2.123 270 D HA -0.283 4.357 4.640 0.001 0.000 0.196 270 D C 2.024 178.344 176.300 0.033 0.000 0.992 270 D CA 1.503 55.498 54.000 -0.008 0.000 0.833 270 D CB -0.136 40.662 40.800 -0.003 0.000 0.954 270 D HN 0.266 nan 8.370 nan 0.000 0.455 271 F N 1.157 121.066 119.950 -0.068 0.000 2.084 271 F HA -0.094 4.433 4.527 0.001 0.000 0.296 271 F C 1.924 177.699 175.800 -0.042 0.000 1.111 271 F CA 1.526 59.501 58.000 -0.041 0.000 1.224 271 F CB -0.491 38.493 39.000 -0.028 0.000 0.991 271 F HN -0.120 nan 8.300 nan 0.000 0.471 272 D N 0.260 120.639 120.400 -0.036 0.000 2.133 272 D HA -0.192 4.449 4.640 0.001 0.000 0.195 272 D C 2.428 178.602 176.300 -0.210 0.000 0.997 272 D CA 1.431 55.381 54.000 -0.084 0.000 0.840 272 D CB -0.369 40.497 40.800 0.110 0.000 0.947 272 D HN 0.359 nan 8.370 nan 0.000 0.452 273 R N 0.363 120.756 120.500 -0.178 0.000 2.075 273 R HA -0.094 4.247 4.340 0.001 0.000 0.232 273 R C 1.816 177.984 176.300 -0.220 0.000 1.126 273 R CA 1.074 57.048 56.100 -0.209 0.000 0.963 273 R CB -0.083 30.092 30.300 -0.208 0.000 0.858 273 R HN 0.142 nan 8.270 nan 0.000 0.435 274 D N 0.136 120.360 120.400 -0.294 0.000 2.097 274 D HA -0.118 4.523 4.640 0.001 0.000 0.195 274 D C 1.952 177.859 176.300 -0.656 0.000 0.989 274 D CA 1.060 54.780 54.000 -0.467 0.000 0.827 274 D CB -0.170 40.439 40.800 -0.318 0.000 0.966 274 D HN -0.013 nan 8.370 nan 0.000 0.456 275 V N 0.020 119.580 119.914 -0.590 0.000 2.427 275 V HA -0.194 3.926 4.120 0.001 0.000 0.248 275 V C 2.076 177.891 176.094 -0.464 0.000 1.051 275 V CA 1.227 63.166 62.300 -0.601 0.000 1.048 275 V CB -0.620 30.443 31.823 -1.267 0.000 0.666 275 V HN 0.317 nan 8.190 nan 0.000 0.456 276 W N 1.469 122.412 121.300 -0.595 0.000 2.338 276 W HA -0.138 4.523 4.660 0.001 0.000 0.304 276 W C 2.275 178.635 176.519 -0.264 0.000 1.212 276 W CA 1.887 59.015 57.345 -0.360 0.000 1.264 276 W CB -0.447 28.863 29.460 -0.250 0.000 1.142 276 W HN 0.240 nan 8.180 nan 0.000 0.512 277 G N -1.303 107.554 108.800 0.095 0.000 2.403 277 G HA2 -0.290 3.670 3.960 0.001 0.000 0.216 277 G HA3 -0.290 3.670 3.960 0.001 0.000 0.216 277 G C 1.074 175.891 174.900 -0.138 0.000 1.154 277 G CA 0.949 46.039 45.100 -0.017 0.000 0.784 277 G HN 0.304 nan 8.290 nan 0.000 0.538 278 Y N 0.689 120.967 120.300 -0.037 0.000 2.293 278 Y HA 0.079 4.630 4.550 0.001 0.000 0.291 278 Y C 2.644 178.530 175.900 -0.022 0.000 1.137 278 Y CA 0.045 58.170 58.100 0.043 0.000 1.202 278 Y CB -0.359 38.279 38.460 0.297 0.000 0.990 278 Y HN 0.153 nan 8.280 nan 0.000 0.537 279 I N -0.788 119.801 120.570 0.031 0.000 2.353 279 I HA -0.251 3.920 4.170 0.001 0.000 0.248 279 I C 2.508 178.489 176.117 -0.226 0.000 1.119 279 I CA 1.030 62.283 61.300 -0.079 0.000 1.417 279 I CB -0.525 37.360 38.000 -0.192 0.000 1.078 279 I HN 0.132 nan 8.210 nan 0.000 0.421 280 A N 0.830 123.438 122.820 -0.352 0.000 1.933 280 A HA -0.121 4.200 4.320 0.001 0.000 0.218 280 A C 2.194 179.612 177.584 -0.276 0.000 1.175 280 A CA 1.312 53.113 52.037 -0.394 0.000 0.628 280 A CB -0.714 17.993 19.000 -0.489 0.000 0.814 280 A HN 0.418 nan 8.150 nan 0.000 0.444 281 L N -1.365 119.695 121.223 -0.271 0.000 2.554 281 L HA 0.002 4.342 4.340 0.001 0.000 0.226 281 L C 0.988 177.591 176.870 -0.445 0.000 1.137 281 L CA 0.623 55.253 54.840 -0.349 0.000 0.863 281 L CB -0.387 41.335 42.059 -0.563 0.000 0.985 281 L HN 0.594 nan 8.230 nan 0.000 0.451 282 N N -0.428 118.069 118.700 -0.339 0.000 2.815 282 N HA -0.254 4.487 4.740 0.001 0.000 0.249 282 N C 0.587 175.993 175.510 -0.174 0.000 1.114 282 N CA 0.699 53.552 53.050 -0.329 0.000 0.717 282 N CB -1.752 36.407 38.487 -0.547 0.000 1.074 282 N HN 0.512 nan 8.380 nan 0.000 0.555 283 H N -1.870 117.172 119.070 -0.047 0.000 2.535 283 H HA 0.200 4.757 4.556 0.001 0.000 0.273 283 H C -0.196 174.875 175.328 -0.429 0.000 0.983 283 H CA 0.637 56.599 56.048 -0.145 0.000 1.238 283 H CB 0.267 29.936 29.762 -0.156 0.000 1.412 283 H HN 0.164 nan 8.280 nan 0.000 0.562 284 F N 0.515 120.480 119.950 0.025 0.000 2.569 284 F HA 0.357 4.884 4.527 0.001 0.000 0.312 284 F C -0.194 175.585 175.800 -0.034 0.000 1.109 284 F CA -1.067 56.917 58.000 -0.025 0.000 0.919 284 F CB 2.018 41.004 39.000 -0.023 0.000 1.211 284 F HN -0.266 nan 8.300 nan 0.000 0.446 285 K N 1.693 122.197 120.400 0.174 0.000 2.139 285 K HA 0.569 4.890 4.320 0.001 0.000 0.243 285 K C -1.100 175.573 176.600 0.120 0.000 0.983 285 K CA -1.053 55.289 56.287 0.093 0.000 0.890 285 K CB 1.663 34.196 32.500 0.055 0.000 1.090 285 K HN 0.605 nan 8.250 nan 0.000 0.445 286 Q N 1.337 121.183 119.800 0.076 0.000 2.316 286 Q HA 0.233 4.574 4.340 0.001 0.000 0.264 286 Q C -1.001 175.039 176.000 0.067 0.000 0.987 286 Q CA -0.705 55.147 55.803 0.082 0.000 0.852 286 Q CB 2.328 31.102 28.738 0.061 0.000 1.287 286 Q HN 0.288 nan 8.270 nan 0.000 0.448 287 K N 1.752 122.198 120.400 0.076 0.000 2.368 287 K HA 0.263 4.584 4.320 0.001 0.000 0.282 287 K C -0.751 175.876 176.600 0.045 0.000 1.035 287 K CA 0.356 56.679 56.287 0.061 0.000 0.973 287 K CB 0.849 33.389 32.500 0.068 0.000 0.957 287 K HN 0.604 nan 8.250 nan 0.000 0.474 288 T N 4.010 118.585 114.554 0.035 0.000 2.883 288 T HA 0.487 4.838 4.350 0.001 0.000 0.301 288 T C -1.152 173.562 174.700 0.024 0.000 1.158 288 T CA -0.891 61.225 62.100 0.026 0.000 1.007 288 T CB 0.752 69.631 68.868 0.018 0.000 1.186 288 T HN 0.377 nan 8.240 nan 0.000 0.499 289 I N 2.681 123.263 120.570 0.020 0.000 2.525 289 I HA 0.559 4.730 4.170 0.001 0.000 0.301 289 I C 1.012 177.138 176.117 0.015 0.000 0.992 289 I CA -1.123 60.189 61.300 0.019 0.000 1.162 289 I CB 1.162 39.173 38.000 0.019 0.000 1.332 289 I HN 0.895 nan 8.210 nan 0.000 0.458 290 A N 3.448 126.278 122.820 0.015 0.000 2.540 290 A HA 0.452 4.773 4.320 0.001 0.000 0.239 290 A C 1.189 178.780 177.584 0.012 0.000 1.061 290 A CA 0.900 52.945 52.037 0.013 0.000 0.758 290 A CB -0.272 18.736 19.000 0.013 0.000 0.991 290 A HN 1.381 nan 8.150 nan 0.000 0.502 291 G N 1.259 110.065 108.800 0.010 0.000 2.345 291 G HA2 -0.193 3.768 3.960 0.001 0.000 0.218 291 G HA3 -0.193 3.768 3.960 0.001 0.000 0.218 291 G C 0.203 175.108 174.900 0.007 0.000 1.058 291 G CA 0.249 45.355 45.100 0.009 0.000 0.632 291 G HN 0.869 nan 8.290 nan 0.000 0.508 292 E N 0.991 121.196 120.200 0.008 0.000 2.415 292 E HA 0.364 4.714 4.350 0.001 0.000 0.262 292 E C -0.069 176.532 176.600 0.001 0.000 1.038 292 E CA 0.125 56.529 56.400 0.006 0.000 0.921 292 E CB 0.860 30.564 29.700 0.008 0.000 0.950 292 E HN 0.245 nan 8.360 nan 0.000 0.438 293 I N 2.119 122.689 120.570 -0.001 0.000 2.406 293 I HA 0.131 4.301 4.170 0.001 0.000 0.290 293 I C 1.141 177.249 176.117 -0.016 0.000 0.999 293 I CA 0.074 61.369 61.300 -0.008 0.000 1.124 293 I CB 1.140 39.137 38.000 -0.005 0.000 1.289 293 I HN 0.708 nan 8.210 nan 0.000 0.441 294 G N 4.372 113.153 108.800 -0.032 0.000 2.417 294 G HA2 -0.035 3.925 3.960 0.001 0.000 0.212 294 G HA3 -0.035 3.925 3.960 0.001 0.000 0.212 294 G C 0.569 175.437 174.900 -0.053 0.000 1.187 294 G CA 0.388 45.458 45.100 -0.049 0.000 0.804 294 G HN 0.518 nan 8.290 nan 0.000 0.534 295 S N -1.196 114.465 115.700 -0.064 0.000 2.548 295 S HA 0.437 4.908 4.470 0.001 0.000 0.286 295 S C 1.218 175.801 174.600 -0.028 0.000 1.098 295 S CA 0.394 58.563 58.200 -0.052 0.000 0.930 295 S CB 1.859 65.007 63.200 -0.087 0.000 1.070 295 S HN 0.425 nan 8.310 nan 0.000 0.480 296 S N 2.419 118.111 115.700 -0.014 0.000 2.461 296 S HA -0.019 4.451 4.470 0.001 0.000 0.228 296 S C 1.413 176.012 174.600 -0.000 0.000 1.005 296 S CA 1.485 59.682 58.200 -0.005 0.000 0.942 296 S CB -0.309 62.891 63.200 -0.001 0.000 0.776 296 S HN 0.734 nan 8.310 nan 0.000 0.514 297 T N 0.022 114.576 114.554 0.000 0.000 2.987 297 T HA 0.429 4.779 4.350 0.001 0.000 0.248 297 T C 0.266 174.982 174.700 0.026 0.000 0.997 297 T CA -0.233 61.874 62.100 0.012 0.000 1.013 297 T CB -0.090 68.787 68.868 0.014 0.000 1.077 297 T HN 0.342 nan 8.240 nan 0.000 0.483 298 M N 3.408 123.016 119.600 0.013 0.000 2.208 298 M HA 0.334 4.815 4.480 0.001 0.000 0.352 298 M C -1.891 174.400 176.300 -0.015 0.000 1.137 298 M CA -2.134 53.195 55.300 0.047 0.000 1.091 298 M CB 1.911 34.520 32.600 0.015 0.000 1.309 298 M HN -0.023 nan 8.290 nan 0.000 0.408 299 P HA -0.205 nan 4.420 nan 0.000 0.223 299 P C 0.831 178.147 177.300 0.028 0.000 1.144 299 P CA 1.508 64.628 63.100 0.033 0.000 0.783 299 P CB -0.361 31.371 31.700 0.053 0.000 0.771 300 H N -1.765 117.300 119.070 -0.008 0.000 2.548 300 H HA 0.171 4.728 4.556 0.001 0.000 0.268 300 H C 0.440 175.758 175.328 -0.016 0.000 0.975 300 H CA 0.086 56.126 56.048 -0.012 0.000 1.195 300 H CB -0.306 29.447 29.762 -0.016 0.000 1.397 300 H HN -0.102 nan 8.280 nan 0.000 0.572 301 K N 1.923 121.944 120.400 -0.631 0.000 2.448 301 K HA 0.206 4.526 4.320 0.001 0.000 0.278 301 K C -0.496 175.996 176.600 -0.179 0.000 1.009 301 K CA -0.216 55.813 56.287 -0.431 0.000 0.995 301 K CB 1.619 33.902 32.500 -0.363 0.000 0.917 301 K HN 0.060 nan 8.250 nan 0.000 0.481 302 V N 4.737 124.574 119.914 -0.128 0.000 2.462 302 V HA 0.209 4.330 4.120 0.001 0.000 0.288 302 V C -0.565 175.487 176.094 -0.069 0.000 1.020 302 V CA -1.093 61.167 62.300 -0.067 0.000 0.857 302 V CB 1.534 33.335 31.823 -0.036 0.000 1.013 302 V HN 0.656 nan 8.190 nan 0.000 0.431 303 N N 5.644 124.315 118.700 -0.049 0.000 2.384 303 N HA 0.529 5.269 4.740 0.001 0.000 0.301 303 N C -2.532 172.985 175.510 0.011 0.000 1.133 303 N CA -1.647 51.378 53.050 -0.042 0.000 0.853 303 N CB 2.361 40.833 38.487 -0.024 0.000 1.241 303 N HN 0.323 nan 8.380 nan 0.000 0.502 304 P HA 0.151 nan 4.420 nan 0.000 0.220 304 P C 1.165 178.589 177.300 0.207 0.000 1.778 304 P CA -0.151 63.050 63.100 0.169 0.000 0.912 304 P CB -0.543 31.259 31.700 0.170 0.000 1.861 305 I N -2.410 118.228 120.570 0.112 0.000 2.423 305 I HA -0.193 3.978 4.170 0.001 0.000 0.254 305 I C 1.136 177.288 176.117 0.059 0.000 1.151 305 I CA 1.426 62.782 61.300 0.093 0.000 1.421 305 I CB -0.618 37.415 38.000 0.055 0.000 1.079 305 I HN -0.113 nan 8.210 nan 0.000 0.431 306 D N 1.511 121.905 120.400 -0.010 0.000 2.117 306 D HA -0.131 4.510 4.640 0.001 0.000 0.198 306 D C 2.093 178.304 176.300 -0.148 0.000 0.982 306 D CA 1.570 55.488 54.000 -0.137 0.000 0.828 306 D CB -0.379 40.248 40.800 -0.289 0.000 0.967 306 D HN 0.495 nan 8.370 nan 0.000 0.464 307 F N 1.687 121.664 119.950 0.045 0.000 2.186 307 F HA -0.062 4.466 4.527 0.001 0.000 0.299 307 F C 2.500 178.323 175.800 0.038 0.000 1.090 307 F CA 0.809 58.833 58.000 0.041 0.000 1.307 307 F CB -0.167 38.857 39.000 0.040 0.000 1.019 307 F HN -0.089 nan 8.300 nan 0.000 0.489 308 E N 0.011 120.361 120.200 0.250 0.000 2.072 308 E HA -0.219 4.132 4.350 0.001 0.000 0.191 308 E C 2.061 178.688 176.600 0.045 0.000 0.985 308 E CA 0.979 57.460 56.400 0.135 0.000 0.801 308 E CB -0.375 29.432 29.700 0.178 0.000 0.750 308 E HN 0.353 nan 8.360 nan 0.000 0.452 309 N N 0.809 119.527 118.700 0.030 0.000 2.120 309 N HA -0.180 4.561 4.740 0.001 0.000 0.188 309 N C 1.946 177.415 175.510 -0.068 0.000 1.024 309 N CA 1.449 54.482 53.050 -0.028 0.000 0.852 309 N CB -0.036 38.422 38.487 -0.048 0.000 1.003 309 N HN 0.013 nan 8.380 nan 0.000 0.424 310 S N 0.721 116.396 115.700 -0.041 0.000 2.348 310 S HA -0.183 4.288 4.470 0.001 0.000 0.221 310 S C 1.851 176.439 174.600 -0.021 0.000 1.033 310 S CA 1.586 59.767 58.200 -0.032 0.000 1.010 310 S CB -0.491 62.730 63.200 0.034 0.000 0.891 310 S HN 0.499 nan 8.310 nan 0.000 0.442 311 E N -0.031 120.170 120.200 0.002 0.000 2.058 311 E HA -0.126 4.225 4.350 0.001 0.000 0.194 311 E C 2.118 178.674 176.600 -0.074 0.000 0.997 311 E CA 1.330 57.710 56.400 -0.033 0.000 0.801 311 E CB -0.837 28.826 29.700 -0.061 0.000 0.746 311 E HN 0.638 nan 8.360 nan 0.000 0.450 312 G N 0.813 109.566 108.800 -0.079 0.000 2.418 312 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 312 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 312 G C 1.530 176.349 174.900 -0.135 0.000 1.158 312 G CA 0.714 45.753 45.100 -0.100 0.000 0.771 312 G HN 0.217 nan 8.290 nan 0.000 0.545 313 N N 0.302 118.924 118.700 -0.130 0.000 2.309 313 N HA 0.019 4.760 4.740 0.001 0.000 0.182 313 N C 2.260 177.679 175.510 -0.151 0.000 1.018 313 N CA 0.470 53.428 53.050 -0.154 0.000 0.876 313 N CB -0.058 38.349 38.487 -0.134 0.000 0.972 313 N HN 0.293 nan 8.380 nan 0.000 0.434 314 L N 0.172 121.330 121.223 -0.108 0.000 2.093 314 L HA -0.032 4.308 4.340 0.001 0.000 0.208 314 L C 2.475 179.287 176.870 -0.097 0.000 1.085 314 L CA 1.026 55.821 54.840 -0.074 0.000 0.755 314 L CB -0.676 41.371 42.059 -0.020 0.000 0.904 314 L HN 0.156 nan 8.230 nan 0.000 0.435 315 G N 0.108 108.834 108.800 -0.124 0.000 2.418 315 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 315 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 315 G C 1.638 176.427 174.900 -0.186 0.000 1.158 315 G CA 0.469 45.490 45.100 -0.132 0.000 0.771 315 G HN 0.192 nan 8.290 nan 0.000 0.545 316 L N 0.572 121.617 121.223 -0.297 0.000 2.017 316 L HA -0.101 4.239 4.340 0.001 0.000 0.208 316 L C 3.145 179.780 176.870 -0.392 0.000 1.073 316 L CA 1.378 55.918 54.840 -0.500 0.000 0.745 316 L CB -0.459 40.990 42.059 -1.017 0.000 0.894 316 L HN 0.367 nan 8.230 nan 0.000 0.432 317 S N 0.274 115.825 115.700 -0.249 0.000 2.359 317 S HA -0.231 4.240 4.470 0.001 0.000 0.222 317 S C 1.858 176.404 174.600 -0.089 0.000 1.038 317 S CA 2.045 60.206 58.200 -0.064 0.000 1.051 317 S CB -0.270 62.905 63.200 -0.041 0.000 0.944 317 S HN 0.429 nan 8.310 nan 0.000 0.433 318 N N 1.702 120.354 118.700 -0.080 0.000 2.149 318 N HA 0.019 4.760 4.740 0.001 0.000 0.188 318 N C 1.807 177.287 175.510 -0.050 0.000 1.019 318 N CA 1.336 54.354 53.050 -0.052 0.000 0.857 318 N CB -0.877 37.591 38.487 -0.031 0.000 0.997 318 N HN 0.537 nan 8.380 nan 0.000 0.426 319 A N 0.224 122.999 122.820 -0.075 0.000 1.902 319 A HA -0.069 4.252 4.320 0.001 0.000 0.217 319 A C 2.411 179.984 177.584 -0.018 0.000 1.181 319 A CA 1.323 53.326 52.037 -0.056 0.000 0.623 319 A CB -0.648 18.293 19.000 -0.099 0.000 0.818 319 A HN 0.113 nan 8.150 nan 0.000 0.443 320 V N -0.493 119.400 119.914 -0.034 0.000 2.407 320 V HA -0.154 3.967 4.120 0.001 0.000 0.245 320 V C 2.453 178.546 176.094 -0.001 0.000 1.041 320 V CA 1.500 63.806 62.300 0.010 0.000 1.040 320 V CB -0.717 31.125 31.823 0.031 0.000 0.671 320 V HN 0.443 nan 8.190 nan 0.000 0.455 321 L N -0.038 121.120 121.223 -0.108 0.000 2.012 321 L HA -0.177 4.164 4.340 0.001 0.000 0.210 321 L C 2.515 179.412 176.870 0.045 0.000 1.073 321 L CA 1.843 56.568 54.840 -0.192 0.000 0.748 321 L CB -1.129 40.755 42.059 -0.292 0.000 0.891 321 L HN 0.317 nan 8.230 nan 0.000 0.431 322 Q N -1.199 118.625 119.800 0.040 0.000 2.119 322 Q HA -0.246 4.095 4.340 0.001 0.000 0.201 322 Q C 2.293 178.337 176.000 0.072 0.000 0.972 322 Q CA 1.688 57.528 55.803 0.063 0.000 0.847 322 Q CB -0.154 28.609 28.738 0.042 0.000 0.903 322 Q HN 0.645 nan 8.270 nan 0.000 0.433 323 H N -0.173 118.901 119.070 0.006 0.000 2.321 323 H HA -0.087 4.469 4.556 0.001 0.000 0.300 323 H C 1.827 177.162 175.328 0.011 0.000 1.087 323 H CA 1.705 57.752 56.048 -0.000 0.000 1.319 323 H CB -0.139 29.615 29.762 -0.013 0.000 1.379 323 H HN 0.134 nan 8.280 nan 0.000 0.501 324 L N 0.289 121.503 121.223 -0.015 0.000 2.046 324 L HA -0.063 4.277 4.340 0.001 0.000 0.208 324 L C 2.747 179.573 176.870 -0.073 0.000 1.077 324 L CA 1.695 56.503 54.840 -0.053 0.000 0.747 324 L CB -1.095 41.058 42.059 0.157 0.000 0.896 324 L HN 0.471 nan 8.230 nan 0.000 0.432 325 A N -0.970 121.875 122.820 0.043 0.000 1.902 325 A HA -0.216 4.104 4.320 0.001 0.000 0.217 325 A C 2.471 180.020 177.584 -0.058 0.000 1.181 325 A CA 2.134 54.174 52.037 0.004 0.000 0.623 325 A CB -0.770 18.285 19.000 0.090 0.000 0.818 325 A HN 0.532 nan 8.150 nan 0.000 0.443 326 S N -1.460 114.194 115.700 -0.077 0.000 2.478 326 S HA 0.054 4.524 4.470 0.001 0.000 0.222 326 S C 1.811 176.331 174.600 -0.134 0.000 1.008 326 S CA 0.932 59.081 58.200 -0.084 0.000 0.928 326 S CB 0.056 63.224 63.200 -0.053 0.000 0.781 326 S HN 0.479 nan 8.310 nan 0.000 0.518 327 K N 1.611 121.864 120.400 -0.244 0.000 2.202 327 K HA 0.260 4.580 4.320 0.001 0.000 0.201 327 K C 1.987 178.482 176.600 -0.175 0.000 1.051 327 K CA 0.471 56.603 56.287 -0.259 0.000 0.977 327 K CB -0.491 31.699 32.500 -0.516 0.000 0.792 327 K HN 0.429 nan 8.250 nan 0.000 0.469 328 L N 1.250 122.358 121.223 -0.191 0.000 2.013 328 L HA -0.139 4.201 4.340 0.001 0.000 0.212 328 L C -0.729 176.154 176.870 0.021 0.000 1.073 328 L CA 1.407 56.153 54.840 -0.156 0.000 0.753 328 L CB -1.334 40.533 42.059 -0.319 0.000 0.890 328 L HN 0.124 nan 8.230 nan 0.000 0.432 329 P HA -0.046 nan 4.420 nan 0.000 0.239 329 P C -0.367 176.937 177.300 0.006 0.000 1.184 329 P CA 0.791 63.910 63.100 0.031 0.000 0.760 329 P CB 0.082 31.778 31.700 -0.007 0.000 0.884 330 V N -0.368 119.540 119.914 -0.010 0.000 2.334 330 V HA 0.433 4.554 4.120 0.001 0.000 0.281 330 V C 0.122 176.202 176.094 -0.023 0.000 1.016 330 V CA -0.283 62.000 62.300 -0.028 0.000 0.832 330 V CB 1.384 33.178 31.823 -0.047 0.000 0.999 330 V HN -0.127 nan 8.190 nan 0.000 0.439 331 S N 5.087 120.772 115.700 -0.024 0.000 2.619 331 S HA 0.500 4.971 4.470 0.001 0.000 0.280 331 S C -0.262 174.308 174.600 -0.051 0.000 1.150 331 S CA -0.879 57.309 58.200 -0.021 0.000 0.978 331 S CB 1.017 64.228 63.200 0.018 0.000 1.041 331 S HN 0.740 nan 8.310 nan 0.000 0.485 332 R N 3.678 124.116 120.500 -0.103 0.000 2.480 332 R HA 0.003 4.344 4.340 0.001 0.000 0.303 332 R C 0.479 176.752 176.300 -0.045 0.000 0.985 332 R CA 0.351 56.316 56.100 -0.225 0.000 1.051 332 R CB 0.034 30.124 30.300 -0.350 0.000 0.935 332 R HN 0.720 nan 8.270 nan 0.000 0.410 333 W N 0.798 122.093 121.300 -0.009 0.000 2.047 333 W HA -0.381 4.279 4.660 0.000 0.000 0.283 333 W C 1.477 177.986 176.519 -0.017 0.000 1.201 333 W CA 1.036 58.373 57.345 -0.012 0.000 1.140 333 W CB -1.415 28.038 29.460 -0.011 0.000 0.885 333 W HN 0.511 nan 8.180 nan 0.000 0.538 334 Q N 2.035 121.996 119.800 0.268 0.000 2.482 334 Q HA 0.090 4.431 4.340 0.001 0.000 0.209 334 Q C 0.342 176.391 176.000 0.081 0.000 0.961 334 Q CA 1.775 57.648 55.803 0.116 0.000 0.945 334 Q CB -0.181 28.596 28.738 0.065 0.000 1.012 334 Q HN 0.346 nan 8.270 nan 0.000 0.515 335 R N -1.786 118.774 120.500 0.101 0.000 7.395 335 R HA -0.005 4.336 4.340 0.001 0.000 0.232 335 R C -2.288 174.051 176.300 0.065 0.000 0.867 335 R CA -0.139 55.998 56.100 0.062 0.000 1.754 335 R CB -1.479 28.847 30.300 0.043 0.000 1.221 335 R HN 0.045 nan 8.270 nan 0.000 0.878 336 D N 2.047 122.469 120.400 0.036 0.000 2.350 336 D HA 0.452 5.093 4.640 0.001 0.000 0.238 336 D C 0.161 176.479 176.300 0.029 0.000 0.989 336 D CA -1.061 52.954 54.000 0.026 0.000 0.921 336 D CB 1.233 42.025 40.800 -0.013 0.000 1.297 336 D HN 0.428 nan 8.370 nan 0.000 0.490 337 L N 1.023 122.261 121.223 0.026 0.000 2.627 337 L HA 0.088 4.429 4.340 0.001 0.000 0.233 337 L C 1.853 178.732 176.870 0.016 0.000 1.144 337 L CA 1.090 55.945 54.840 0.024 0.000 0.892 337 L CB -1.022 41.047 42.059 0.017 0.000 1.039 337 L HN 0.782 nan 8.230 nan 0.000 0.442 338 T N -3.596 110.963 114.554 0.008 0.000 2.929 338 T HA -0.179 4.172 4.350 0.001 0.000 0.271 338 T C 1.489 176.185 174.700 -0.007 0.000 1.085 338 T CA 1.160 63.261 62.100 0.001 0.000 1.125 338 T CB -0.510 68.356 68.868 -0.004 0.000 0.874 338 T HN 0.556 nan 8.240 nan 0.000 0.494 339 D N 1.213 121.611 120.400 -0.004 0.000 2.277 339 D HA -0.027 4.613 4.640 0.001 0.000 0.208 339 D C 2.201 178.472 176.300 -0.049 0.000 0.962 339 D CA 0.952 54.925 54.000 -0.045 0.000 0.865 339 D CB -0.635 40.157 40.800 -0.012 0.000 0.939 339 D HN 0.481 nan 8.370 nan 0.000 0.510 340 S N -0.044 115.659 115.700 0.005 0.000 2.351 340 S HA -0.219 4.252 4.470 0.001 0.000 0.220 340 S C 2.065 176.666 174.600 0.000 0.000 1.035 340 S CA 2.369 60.582 58.200 0.021 0.000 1.031 340 S CB -0.881 62.335 63.200 0.026 0.000 0.928 340 S HN 0.384 nan 8.310 nan 0.000 0.433 341 T N 0.787 115.341 114.554 -0.001 0.000 2.788 341 T HA -0.047 4.304 4.350 0.001 0.000 0.268 341 T C 1.707 176.403 174.700 -0.006 0.000 1.044 341 T CA 1.485 63.587 62.100 0.003 0.000 1.139 341 T CB -0.454 68.418 68.868 0.006 0.000 0.867 341 T HN 0.247 nan 8.240 nan 0.000 0.454 342 V N 1.318 121.219 119.914 -0.022 0.000 2.407 342 V HA -0.055 4.066 4.120 0.001 0.000 0.248 342 V C 2.511 178.562 176.094 -0.072 0.000 1.055 342 V CA 1.423 63.706 62.300 -0.028 0.000 1.049 342 V CB -0.549 31.249 31.823 -0.041 0.000 0.662 342 V HN 0.483 nan 8.190 nan 0.000 0.455 343 L N -0.417 120.723 121.223 -0.138 0.000 2.549 343 L HA -0.054 4.287 4.340 0.001 0.000 0.229 343 L C 2.355 179.164 176.870 -0.102 0.000 1.158 343 L CA 0.927 55.629 54.840 -0.230 0.000 0.842 343 L CB -0.436 41.341 42.059 -0.471 0.000 0.952 343 L HN 0.258 nan 8.230 nan 0.000 0.452 344 R N -0.233 120.255 120.500 -0.019 0.000 2.313 344 R HA 0.034 4.375 4.340 0.001 0.000 0.199 344 R C 0.819 177.141 176.300 0.036 0.000 0.958 344 R CA 0.237 56.366 56.100 0.047 0.000 1.047 344 R CB -0.066 30.265 30.300 0.051 0.000 0.955 344 R HN 0.402 nan 8.270 nan 0.000 0.481 345 N N 0.326 119.022 118.700 -0.007 0.000 2.204 345 N HA 0.086 4.827 4.740 0.001 0.000 0.219 345 N C 1.154 176.609 175.510 -0.093 0.000 1.151 345 N CA 0.038 53.069 53.050 -0.033 0.000 0.867 345 N CB 0.672 39.154 38.487 -0.009 0.000 1.043 345 N HN 0.163 nan 8.380 nan 0.000 0.516 346 L N 0.221 121.383 121.223 -0.102 0.000 2.079 346 L HA -0.105 4.236 4.340 0.001 0.000 0.210 346 L C 2.359 178.823 176.870 -0.676 0.000 1.081 346 L CA 1.504 56.236 54.840 -0.181 0.000 0.752 346 L CB -0.453 41.569 42.059 -0.063 0.000 0.896 346 L HN 0.206 nan 8.230 nan 0.000 0.433 347 G N -1.137 107.133 108.800 -0.884 0.000 2.572 347 G HA2 -0.057 3.904 3.960 0.001 0.000 0.216 347 G HA3 -0.057 3.904 3.960 0.001 0.000 0.216 347 G C 1.544 176.189 174.900 -0.424 0.000 1.133 347 G CA 0.423 44.959 45.100 -0.940 0.000 0.791 347 G HN 0.174 nan 8.290 nan 0.000 0.538 348 V N 1.591 121.322 119.914 -0.305 0.000 2.261 348 V HA -0.064 4.057 4.120 0.001 0.000 0.246 348 V C 3.125 179.053 176.094 -0.276 0.000 1.047 348 V CA 2.102 64.230 62.300 -0.286 0.000 1.015 348 V CB -1.056 30.674 31.823 -0.154 0.000 0.642 348 V HN 0.385 nan 8.190 nan 0.000 0.446 349 G N -0.234 108.437 108.800 -0.214 0.000 2.418 349 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 349 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 349 G C 1.586 176.340 174.900 -0.243 0.000 1.158 349 G CA 0.983 45.973 45.100 -0.183 0.000 0.771 349 G HN 0.487 nan 8.290 nan 0.000 0.545 350 I N 1.189 121.552 120.570 -0.344 0.000 2.315 350 I HA -0.060 4.110 4.170 0.001 0.000 0.248 350 I C 3.059 179.053 176.117 -0.204 0.000 1.117 350 I CA 0.863 62.011 61.300 -0.253 0.000 1.404 350 I CB -0.410 37.440 38.000 -0.252 0.000 1.071 350 I HN 0.247 nan 8.210 nan 0.000 0.419 351 G N 0.246 108.898 108.800 -0.246 0.000 2.421 351 G HA2 -0.272 3.689 3.960 0.001 0.000 0.216 351 G HA3 -0.272 3.689 3.960 0.001 0.000 0.216 351 G C 1.454 176.193 174.900 -0.267 0.000 1.171 351 G CA 0.646 45.598 45.100 -0.247 0.000 0.775 351 G HN 0.241 nan 8.290 nan 0.000 0.543 352 Y N 1.403 121.588 120.300 -0.191 0.000 2.207 352 Y HA -0.017 4.533 4.550 0.001 0.000 0.287 352 Y C 3.137 178.844 175.900 -0.321 0.000 1.156 352 Y CA 0.652 58.622 58.100 -0.216 0.000 1.182 352 Y CB -0.675 37.681 38.460 -0.174 0.000 0.979 352 Y HN 0.272 nan 8.280 nan 0.000 0.521 353 A N 0.087 122.773 122.820 -0.223 0.000 1.877 353 A HA -0.141 4.180 4.320 0.001 0.000 0.216 353 A C 2.295 179.233 177.584 -1.076 0.000 1.186 353 A CA 1.589 53.279 52.037 -0.578 0.000 0.620 353 A CB -1.085 17.677 19.000 -0.396 0.000 0.822 353 A HN 0.448 nan 8.150 nan 0.000 0.443 354 L N -0.623 120.207 121.223 -0.656 0.000 2.042 354 L HA -0.204 4.136 4.340 0.001 0.000 0.210 354 L C 2.518 179.093 176.870 -0.491 0.000 1.076 354 L CA 1.391 55.886 54.840 -0.575 0.000 0.749 354 L CB -0.721 41.172 42.059 -0.277 0.000 0.893 354 L HN 0.373 nan 8.230 nan 0.000 0.432 355 I N 0.234 120.588 120.570 -0.360 0.000 2.208 355 I HA -0.297 3.873 4.170 0.001 0.000 0.245 355 I C 2.841 178.784 176.117 -0.290 0.000 1.097 355 I CA 1.304 62.420 61.300 -0.306 0.000 1.363 355 I CB -0.447 37.340 38.000 -0.355 0.000 1.051 355 I HN 0.208 nan 8.210 nan 0.000 0.413 356 A N 0.217 122.851 122.820 -0.310 0.000 1.933 356 A HA -0.212 4.109 4.320 0.001 0.000 0.218 356 A C 2.136 179.707 177.584 -0.022 0.000 1.175 356 A CA 1.454 53.381 52.037 -0.183 0.000 0.628 356 A CB -0.841 18.058 19.000 -0.168 0.000 0.814 356 A HN 0.384 nan 8.150 nan 0.000 0.444 357 Y N 0.151 120.405 120.300 -0.075 0.000 2.181 357 Y HA -0.188 4.363 4.550 0.001 0.000 0.288 357 Y C 2.615 178.486 175.900 -0.048 0.000 1.146 357 Y CA 1.166 59.246 58.100 -0.032 0.000 1.164 357 Y CB -1.149 37.256 38.460 -0.092 0.000 0.982 357 Y HN 0.450 nan 8.280 nan 0.000 0.515 358 Q N -0.667 119.135 119.800 0.002 0.000 2.119 358 Q HA -0.126 4.215 4.340 0.001 0.000 0.201 358 Q C 2.457 178.459 176.000 0.004 0.000 0.972 358 Q CA 1.648 57.468 55.803 0.029 0.000 0.847 358 Q CB -0.228 28.502 28.738 -0.014 0.000 0.903 358 Q HN 0.321 nan 8.270 nan 0.000 0.433 359 S N 0.050 115.718 115.700 -0.052 0.000 2.368 359 S HA -0.138 4.332 4.470 0.001 0.000 0.225 359 S C 2.028 176.538 174.600 -0.150 0.000 1.030 359 S CA 1.552 59.694 58.200 -0.097 0.000 0.999 359 S CB -0.320 62.809 63.200 -0.118 0.000 0.844 359 S HN 0.410 nan 8.310 nan 0.000 0.459 360 T N 2.772 117.289 114.554 -0.063 0.000 2.746 360 T HA 0.031 4.381 4.350 0.001 0.000 0.267 360 T C 1.745 176.411 174.700 -0.057 0.000 1.039 360 T CA 0.947 63.008 62.100 -0.065 0.000 1.142 360 T CB -0.409 68.581 68.868 0.202 0.000 0.866 360 T HN 0.242 nan 8.240 nan 0.000 0.444 361 L N 0.585 121.835 121.223 0.044 0.000 2.083 361 L HA -0.102 4.238 4.340 0.001 0.000 0.209 361 L C 2.664 179.537 176.870 0.004 0.000 1.083 361 L CA 1.344 56.226 54.840 0.070 0.000 0.752 361 L CB -0.408 41.729 42.059 0.129 0.000 0.899 361 L HN 0.210 nan 8.230 nan 0.000 0.433 362 K N 0.088 120.458 120.400 -0.050 0.000 2.057 362 K HA -0.128 4.193 4.320 0.001 0.000 0.206 362 K C 2.083 178.592 176.600 -0.152 0.000 1.050 362 K CA 1.319 57.565 56.287 -0.068 0.000 0.935 362 K CB -0.294 32.166 32.500 -0.066 0.000 0.715 362 K HN 0.304 nan 8.250 nan 0.000 0.439 363 G N 0.481 109.047 108.800 -0.390 0.000 2.418 363 G HA2 -0.216 3.745 3.960 0.001 0.000 0.217 363 G HA3 -0.216 3.745 3.960 0.001 0.000 0.217 363 G C 1.479 176.242 174.900 -0.229 0.000 1.158 363 G CA 0.904 45.585 45.100 -0.698 0.000 0.771 363 G HN 0.200 nan 8.290 nan 0.000 0.545 364 V N 1.953 121.831 119.914 -0.060 0.000 2.332 364 V HA -0.221 3.899 4.120 0.001 0.000 0.248 364 V C 3.260 179.442 176.094 0.146 0.000 1.055 364 V CA 2.381 64.810 62.300 0.216 0.000 1.038 364 V CB -0.541 31.427 31.823 0.241 0.000 0.651 364 V HN 0.636 nan 8.190 nan 0.000 0.450 365 S N 0.045 115.792 115.700 0.078 0.000 2.442 365 S HA -0.202 4.268 4.470 0.001 0.000 0.236 365 S C 1.662 176.314 174.600 0.087 0.000 1.007 365 S CA 1.326 59.572 58.200 0.076 0.000 0.965 365 S CB -0.400 62.830 63.200 0.049 0.000 0.773 365 S HN 0.701 nan 8.310 nan 0.000 0.504 366 K N 0.479 120.931 120.400 0.086 0.000 2.374 366 K HA 0.355 4.676 4.320 0.001 0.000 0.196 366 K C -0.174 176.510 176.600 0.141 0.000 1.023 366 K CA -0.194 56.151 56.287 0.097 0.000 1.103 366 K CB 0.057 32.598 32.500 0.069 0.000 0.848 366 K HN 0.379 nan 8.250 nan 0.000 0.528 367 L N 2.069 123.397 121.223 0.174 0.000 2.426 367 L HA 0.100 4.440 4.340 0.001 0.000 0.271 367 L C -0.102 176.940 176.870 0.285 0.000 1.169 367 L CA 0.342 55.303 54.840 0.200 0.000 0.836 367 L CB 0.525 42.651 42.059 0.112 0.000 1.112 367 L HN 0.106 nan 8.230 nan 0.000 0.465 368 E N 2.588 122.987 120.200 0.333 0.000 2.373 368 E HA 0.193 4.544 4.350 0.001 0.000 0.251 368 E C -0.974 175.775 176.600 0.249 0.000 0.923 368 E CA -0.544 56.020 56.400 0.273 0.000 0.798 368 E CB 2.476 32.275 29.700 0.164 0.000 1.303 368 E HN 0.284 nan 8.360 nan 0.000 0.412 369 V N 3.335 123.329 119.914 0.134 0.000 2.788 369 V HA -0.061 4.060 4.120 0.001 0.000 0.307 369 V C 0.137 176.090 176.094 -0.236 0.000 1.069 369 V CA 0.691 62.767 62.300 -0.372 0.000 1.173 369 V CB 0.524 31.900 31.823 -0.746 0.000 0.925 369 V HN 0.749 nan 8.190 nan 0.000 0.492 370 N N 5.361 123.873 118.700 -0.312 0.000 3.091 370 N HA 0.304 5.044 4.740 0.001 0.000 0.255 370 N C 1.107 176.530 175.510 -0.145 0.000 1.204 370 N CA -0.580 52.387 53.050 -0.138 0.000 0.990 370 N CB 0.205 38.657 38.487 -0.059 0.000 1.260 370 N HN 0.663 nan 8.380 nan 0.000 0.502 371 R N 0.644 121.058 120.500 -0.143 0.000 2.103 371 R HA -0.153 4.188 4.340 0.001 0.000 0.242 371 R C 0.771 177.021 176.300 -0.083 0.000 1.142 371 R CA 1.448 57.468 56.100 -0.133 0.000 0.960 371 R CB -0.067 30.179 30.300 -0.090 0.000 0.858 371 R HN 0.545 nan 8.270 nan 0.000 0.439 372 D N -0.339 120.041 120.400 -0.033 0.000 2.104 372 D HA -0.194 4.447 4.640 0.001 0.000 0.194 372 D C 1.831 178.137 176.300 0.009 0.000 0.994 372 D CA 1.530 55.528 54.000 -0.003 0.000 0.830 372 D CB -0.426 40.386 40.800 0.021 0.000 0.959 372 D HN 0.348 nan 8.370 nan 0.000 0.452 373 H N 0.342 119.383 119.070 -0.048 0.000 2.357 373 H HA 0.027 4.584 4.556 0.001 0.000 0.301 373 H C 2.249 177.556 175.328 -0.035 0.000 1.082 373 H CA 1.085 57.121 56.048 -0.021 0.000 1.342 373 H CB -0.418 29.350 29.762 0.011 0.000 1.389 373 H HN 0.023 nan 8.280 nan 0.000 0.511 374 L N -0.291 120.832 121.223 -0.167 0.000 2.012 374 L HA -0.209 4.131 4.340 0.001 0.000 0.210 374 L C 2.496 179.208 176.870 -0.263 0.000 1.073 374 L CA 1.316 55.954 54.840 -0.337 0.000 0.748 374 L CB -0.414 41.408 42.059 -0.395 0.000 0.891 374 L HN 0.323 nan 8.230 nan 0.000 0.431 375 L N -0.765 120.353 121.223 -0.175 0.000 2.072 375 L HA -0.214 4.127 4.340 0.001 0.000 0.205 375 L C 2.185 179.014 176.870 -0.069 0.000 1.079 375 L CA 1.426 56.197 54.840 -0.114 0.000 0.752 375 L CB -0.569 41.447 42.059 -0.073 0.000 0.906 375 L HN 0.305 nan 8.230 nan 0.000 0.436 376 D N 0.081 120.439 120.400 -0.071 0.000 2.144 376 D HA -0.267 4.374 4.640 0.001 0.000 0.199 376 D C 2.131 178.446 176.300 0.025 0.000 0.984 376 D CA 1.176 55.182 54.000 0.011 0.000 0.834 376 D CB 0.180 40.966 40.800 -0.023 0.000 0.955 376 D HN 0.283 nan 8.370 nan 0.000 0.465 377 E N -0.307 119.782 120.200 -0.184 0.000 2.072 377 E HA -0.160 4.191 4.350 0.001 0.000 0.191 377 E C 2.227 178.820 176.600 -0.013 0.000 0.985 377 E CA 0.619 56.928 56.400 -0.152 0.000 0.801 377 E CB -0.107 29.446 29.700 -0.245 0.000 0.750 377 E HN 0.371 nan 8.360 nan 0.000 0.452 378 L N 0.814 121.997 121.223 -0.068 0.000 2.083 378 L HA -0.182 4.159 4.340 0.001 0.000 0.209 378 L C 2.166 178.989 176.870 -0.078 0.000 1.083 378 L CA 1.386 56.170 54.840 -0.093 0.000 0.752 378 L CB -0.218 41.750 42.059 -0.150 0.000 0.899 378 L HN 0.179 nan 8.230 nan 0.000 0.433 379 D N -1.263 119.167 120.400 0.050 0.000 2.371 379 D HA -0.142 4.499 4.640 0.001 0.000 0.221 379 D C 1.272 177.725 176.300 0.255 0.000 0.986 379 D CA 0.842 54.946 54.000 0.173 0.000 0.899 379 D CB 0.156 41.068 40.800 0.186 0.000 0.902 379 D HN 0.368 nan 8.370 nan 0.000 0.530 380 H N -1.206 117.954 119.070 0.150 0.000 2.592 380 H HA 0.383 4.940 4.556 0.001 0.000 0.279 380 H C -0.097 175.324 175.328 0.155 0.000 1.089 380 H CA -0.152 55.995 56.048 0.165 0.000 1.150 380 H CB 0.369 30.176 29.762 0.074 0.000 1.575 380 H HN -0.023 nan 8.280 nan 0.000 0.547 381 N N -0.071 118.753 118.700 0.207 0.000 2.642 381 N HA -0.014 4.727 4.740 0.001 0.000 0.308 381 N C -0.224 175.320 175.510 0.057 0.000 1.914 381 N CA -0.027 53.092 53.050 0.115 0.000 0.893 381 N CB 0.103 38.617 38.487 0.046 0.000 1.322 381 N HN 0.341 nan 8.380 nan 0.000 0.490 382 W N 0.968 122.259 121.300 -0.014 0.000 2.611 382 W HA 0.006 4.667 4.660 0.001 0.000 0.251 382 W C 1.616 178.109 176.519 -0.044 0.000 1.265 382 W CA 0.294 57.620 57.345 -0.032 0.000 1.295 382 W CB 0.193 29.625 29.460 -0.047 0.000 1.129 382 W HN 0.247 nan 8.180 nan 0.000 0.630 383 E N -0.159 120.120 120.200 0.132 0.000 2.265 383 E HA -0.170 4.181 4.350 0.001 0.000 0.196 383 E C 2.243 178.845 176.600 0.003 0.000 0.996 383 E CA 1.455 57.882 56.400 0.044 0.000 0.832 383 E CB -0.614 29.100 29.700 0.024 0.000 0.756 383 E HN 0.249 nan 8.360 nan 0.000 0.491 384 V N -1.341 118.575 119.914 0.004 0.000 3.078 384 V HA -0.083 4.038 4.120 0.001 0.000 0.265 384 V C 1.528 177.598 176.094 -0.039 0.000 1.122 384 V CA 1.159 63.467 62.300 0.012 0.000 1.141 384 V CB -0.593 31.256 31.823 0.043 0.000 0.735 384 V HN 0.225 nan 8.190 nan 0.000 0.498 385 L N 0.287 121.446 121.223 -0.106 0.000 2.599 385 L HA 0.270 4.611 4.340 0.001 0.000 0.230 385 L C 2.722 179.490 176.870 -0.170 0.000 1.141 385 L CA 0.640 55.340 54.840 -0.234 0.000 0.877 385 L CB -0.613 41.354 42.059 -0.152 0.000 1.009 385 L HN 0.409 nan 8.230 nan 0.000 0.447 386 A N 0.507 123.260 122.820 -0.112 0.000 1.933 386 A HA -0.237 4.084 4.320 0.001 0.000 0.218 386 A C 2.274 179.803 177.584 -0.092 0.000 1.175 386 A CA 1.734 53.697 52.037 -0.124 0.000 0.628 386 A CB -0.275 18.634 19.000 -0.152 0.000 0.814 386 A HN 0.505 nan 8.150 nan 0.000 0.444 387 E N 0.063 120.231 120.200 -0.053 0.000 2.017 387 E HA -0.161 4.190 4.350 0.001 0.000 0.193 387 E C -0.536 176.068 176.600 0.006 0.000 0.997 387 E CA 1.517 57.930 56.400 0.022 0.000 0.804 387 E CB -0.671 29.099 29.700 0.116 0.000 0.757 387 E HN 0.473 nan 8.360 nan 0.000 0.448 388 P HA -0.151 nan 4.420 nan 0.000 0.217 388 P C 1.630 178.906 177.300 -0.040 0.000 1.150 388 P CA 1.304 64.338 63.100 -0.111 0.000 0.832 388 P CB -0.138 31.279 31.700 -0.472 0.000 0.787 389 I N 0.547 121.089 120.570 -0.047 0.000 2.142 389 I HA -0.298 3.873 4.170 0.001 0.000 0.240 389 I C 2.919 179.087 176.117 0.085 0.000 1.078 389 I CA 2.006 63.331 61.300 0.043 0.000 1.343 389 I CB -0.911 37.138 38.000 0.081 0.000 1.046 389 I HN 0.025 nan 8.210 nan 0.000 0.405 390 Q N 0.452 120.289 119.800 0.062 0.000 2.124 390 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 390 Q C 1.841 177.897 176.000 0.093 0.000 0.977 390 Q CA 2.266 58.120 55.803 0.085 0.000 0.850 390 Q CB -1.013 27.759 28.738 0.057 0.000 0.901 390 Q HN 0.298 nan 8.270 nan 0.000 0.429 391 T N 0.405 115.006 114.554 0.079 0.000 2.777 391 T HA -0.069 4.281 4.350 0.001 0.000 0.266 391 T C 1.908 176.640 174.700 0.053 0.000 1.040 391 T CA 1.353 63.494 62.100 0.068 0.000 1.141 391 T CB -0.300 68.611 68.868 0.071 0.000 0.868 391 T HN 0.151 nan 8.240 nan 0.000 0.444 392 V N 1.520 121.480 119.914 0.077 0.000 2.358 392 V HA -0.164 3.956 4.120 0.001 0.000 0.246 392 V C 2.448 178.638 176.094 0.159 0.000 1.047 392 V CA 1.593 63.962 62.300 0.116 0.000 1.035 392 V CB -0.618 31.304 31.823 0.165 0.000 0.658 392 V HN 0.486 nan 8.190 nan 0.000 0.452 393 M N -0.882 118.805 119.600 0.145 0.000 2.159 393 M HA -0.180 4.301 4.480 0.001 0.000 0.263 393 M C 2.424 178.786 176.300 0.104 0.000 1.063 393 M CA 1.815 57.203 55.300 0.147 0.000 1.110 393 M CB -0.455 32.223 32.600 0.130 0.000 1.374 393 M HN 0.181 nan 8.290 nan 0.000 0.411 394 R N -0.263 120.277 120.500 0.066 0.000 2.073 394 R HA -0.157 4.184 4.340 0.001 0.000 0.234 394 R C 2.332 178.614 176.300 -0.029 0.000 1.134 394 R CA 1.659 57.778 56.100 0.031 0.000 0.952 394 R CB -0.443 29.874 30.300 0.030 0.000 0.850 394 R HN 0.347 nan 8.270 nan 0.000 0.433 395 R N 0.203 120.637 120.500 -0.111 0.000 2.083 395 R HA -0.181 4.160 4.340 0.001 0.000 0.237 395 R C 0.895 176.968 176.300 -0.378 0.000 1.137 395 R CA 1.709 57.627 56.100 -0.304 0.000 0.951 395 R CB -0.197 29.788 30.300 -0.525 0.000 0.851 395 R HN 0.306 nan 8.270 nan 0.000 0.434 396 Y N -0.078 120.234 120.300 0.019 0.000 2.537 396 Y HA 0.244 4.795 4.550 0.001 0.000 0.303 396 Y C 1.236 177.144 175.900 0.012 0.000 1.176 396 Y CA 0.143 58.250 58.100 0.013 0.000 1.273 396 Y CB 0.595 39.060 38.460 0.008 0.000 1.110 396 Y HN 0.438 nan 8.280 nan 0.000 0.518 397 G N 1.001 109.853 108.800 0.086 0.000 2.203 397 G HA2 -0.330 3.631 3.960 0.001 0.000 0.263 397 G HA3 -0.330 3.631 3.960 0.001 0.000 0.263 397 G C 0.164 175.106 174.900 0.071 0.000 1.012 397 G CA 0.052 45.193 45.100 0.067 0.000 0.749 397 G HN 0.434 nan 8.290 nan 0.000 0.512 398 I N 1.157 121.779 120.570 0.086 0.000 2.529 398 I HA 0.495 4.666 4.170 0.001 0.000 0.284 398 I C 1.164 177.319 176.117 0.063 0.000 1.082 398 I CA 0.283 61.625 61.300 0.069 0.000 1.406 398 I CB 0.565 38.609 38.000 0.073 0.000 1.405 398 I HN 0.420 nan 8.210 nan 0.000 0.548 399 E N 6.709 126.940 120.200 0.053 0.000 2.404 399 E HA 0.101 4.452 4.350 0.001 0.000 0.261 399 E C 0.489 177.130 176.600 0.069 0.000 1.074 399 E CA -0.676 55.756 56.400 0.053 0.000 0.917 399 E CB 0.192 29.917 29.700 0.042 0.000 0.965 399 E HN 0.549 nan 8.360 nan 0.000 0.433 400 K N 0.719 121.162 120.400 0.073 0.000 3.356 400 K HA -0.158 4.163 4.320 0.001 0.000 0.270 400 K C -1.610 175.059 176.600 0.115 0.000 0.901 400 K CA 0.831 57.174 56.287 0.093 0.000 0.688 400 K CB -1.379 31.170 32.500 0.082 0.000 1.460 400 K HN 0.656 nan 8.250 nan 0.000 0.458 401 P HA -0.243 nan 4.420 nan 0.000 0.213 401 P C 1.411 178.787 177.300 0.127 0.000 1.170 401 P CA 1.283 64.462 63.100 0.131 0.000 0.898 401 P CB -0.196 31.578 31.700 0.123 0.000 0.787 402 Y N 1.808 122.135 120.300 0.045 0.000 2.128 402 Y HA -0.218 4.333 4.550 0.001 0.000 0.284 402 Y C 2.233 178.145 175.900 0.020 0.000 1.154 402 Y CA 2.091 60.208 58.100 0.028 0.000 1.149 402 Y CB -0.962 37.510 38.460 0.020 0.000 0.976 402 Y HN -0.103 nan 8.280 nan 0.000 0.505 403 E N 0.485 120.821 120.200 0.227 0.000 2.110 403 E HA -0.176 4.175 4.350 0.001 0.000 0.193 403 E C 2.065 178.659 176.600 -0.009 0.000 0.988 403 E CA 1.736 58.217 56.400 0.134 0.000 0.804 403 E CB -0.185 29.613 29.700 0.162 0.000 0.745 403 E HN 0.485 nan 8.360 nan 0.000 0.458 404 K N -0.040 120.371 120.400 0.019 0.000 2.057 404 K HA -0.051 4.269 4.320 0.001 0.000 0.206 404 K C 1.830 178.364 176.600 -0.110 0.000 1.050 404 K CA 0.739 57.048 56.287 0.037 0.000 0.935 404 K CB -0.062 32.547 32.500 0.182 0.000 0.715 404 K HN 0.072 nan 8.250 nan 0.000 0.439 405 L N 1.504 122.601 121.223 -0.209 0.000 2.156 405 L HA -0.111 4.230 4.340 0.001 0.000 0.208 405 L C 2.306 178.960 176.870 -0.360 0.000 1.095 405 L CA 1.471 56.084 54.840 -0.378 0.000 0.770 405 L CB -0.760 41.101 42.059 -0.330 0.000 0.914 405 L HN 0.219 nan 8.230 nan 0.000 0.439 406 K N 0.712 120.884 120.400 -0.379 0.000 2.057 406 K HA -0.191 4.130 4.320 0.001 0.000 0.206 406 K C 2.025 178.525 176.600 -0.166 0.000 1.050 406 K CA 1.752 57.858 56.287 -0.303 0.000 0.935 406 K CB 0.284 32.613 32.500 -0.285 0.000 0.715 406 K HN 0.370 nan 8.250 nan 0.000 0.439 407 E N 1.170 121.294 120.200 -0.127 0.000 2.153 407 E HA -0.164 4.186 4.350 0.001 0.000 0.194 407 E C 1.846 178.384 176.600 -0.102 0.000 0.988 407 E CA 1.361 57.715 56.400 -0.077 0.000 0.811 407 E CB -0.681 28.998 29.700 -0.036 0.000 0.746 407 E HN 0.292 nan 8.360 nan 0.000 0.466 408 L N 0.609 121.725 121.223 -0.178 0.000 2.179 408 L HA 0.034 4.375 4.340 0.001 0.000 0.208 408 L C 2.529 179.290 176.870 -0.182 0.000 1.096 408 L CA 2.671 57.379 54.840 -0.219 0.000 0.779 408 L CB 0.234 42.015 42.059 -0.463 0.000 0.922 408 L HN 0.493 nan 8.230 nan 0.000 0.443 409 T N -4.293 110.153 114.554 -0.180 0.000 2.964 409 T HA 0.130 4.481 4.350 0.001 0.000 0.249 409 T C 1.166 175.816 174.700 -0.082 0.000 1.000 409 T CA -0.401 61.623 62.100 -0.127 0.000 0.992 409 T CB -0.290 68.495 68.868 -0.140 0.000 1.087 409 T HN 0.137 nan 8.240 nan 0.000 0.489 410 R N 1.544 121.993 120.500 -0.085 0.000 2.446 410 R HA 0.401 4.742 4.340 0.001 0.000 0.314 410 R C 1.374 177.657 176.300 -0.028 0.000 1.003 410 R CA 1.261 57.333 56.100 -0.047 0.000 1.018 410 R CB -0.606 29.671 30.300 -0.038 0.000 0.945 410 R HN 0.602 nan 8.270 nan 0.000 0.419 411 G N 3.201 111.991 108.800 -0.016 0.000 2.184 411 G HA2 -0.310 3.651 3.960 0.001 0.000 0.264 411 G HA3 -0.310 3.651 3.960 0.001 0.000 0.264 411 G C -0.271 174.623 174.900 -0.011 0.000 0.975 411 G CA 0.433 45.528 45.100 -0.008 0.000 0.642 411 G HN 0.553 nan 8.290 nan 0.000 0.536 412 K N -0.101 120.287 120.400 -0.019 0.000 2.318 412 K HA 0.791 5.111 4.320 0.001 0.000 0.249 412 K C 0.199 176.791 176.600 -0.014 0.000 0.942 412 K CA -0.312 55.963 56.287 -0.020 0.000 0.808 412 K CB 1.478 33.957 32.500 -0.035 0.000 1.189 412 K HN 0.424 nan 8.250 nan 0.000 0.428 413 R N 1.116 121.612 120.500 -0.007 0.000 2.265 413 R HA 0.506 4.847 4.340 0.001 0.000 0.319 413 R C -0.617 175.678 176.300 -0.008 0.000 1.006 413 R CA -0.545 55.557 56.100 0.004 0.000 0.880 413 R CB 0.570 30.877 30.300 0.012 0.000 1.077 413 R HN 0.397 nan 8.270 nan 0.000 0.454 414 V N 4.319 124.233 119.914 0.000 0.000 2.525 414 V HA 0.320 4.441 4.120 0.001 0.000 0.299 414 V C -0.803 175.286 176.094 -0.008 0.000 1.034 414 V CA -1.090 61.200 62.300 -0.017 0.000 0.863 414 V CB 1.603 33.409 31.823 -0.029 0.000 0.999 414 V HN 1.081 nan 8.190 nan 0.000 0.423 415 D N 4.226 124.571 120.400 -0.091 0.000 2.466 415 D HA 0.494 5.134 4.640 0.001 0.000 0.262 415 D C 1.327 177.370 176.300 -0.427 0.000 1.177 415 D CA -0.026 53.832 54.000 -0.237 0.000 1.035 415 D CB 1.360 42.001 40.800 -0.265 0.000 1.105 415 D HN 0.451 nan 8.370 nan 0.000 0.551 416 A N -0.319 121.877 122.820 -1.040 0.000 1.917 416 A HA -0.275 4.046 4.320 0.001 0.000 0.219 416 A C 1.989 179.228 177.584 -0.574 0.000 1.182 416 A CA 2.416 53.631 52.037 -1.370 0.000 0.633 416 A CB -1.039 16.702 19.000 -2.098 0.000 0.819 416 A HN 0.699 nan 8.150 nan 0.000 0.448 417 E N -0.116 119.835 120.200 -0.415 0.000 2.051 417 E HA -0.044 4.307 4.350 0.001 0.000 0.192 417 E C 2.050 178.569 176.600 -0.134 0.000 0.991 417 E CA 1.716 57.980 56.400 -0.227 0.000 0.799 417 E CB -0.927 28.662 29.700 -0.184 0.000 0.748 417 E HN 0.381 nan 8.360 nan 0.000 0.449 418 G N 0.269 108.996 108.800 -0.121 0.000 2.422 418 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 418 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 418 G C 1.475 176.378 174.900 0.004 0.000 1.146 418 G CA 1.200 46.270 45.100 -0.049 0.000 0.769 418 G HN 0.190 nan 8.290 nan 0.000 0.547 419 M N 1.040 120.633 119.600 -0.011 0.000 2.175 419 M HA 0.048 4.528 4.480 0.001 0.000 0.264 419 M C 2.991 179.356 176.300 0.109 0.000 1.063 419 M CA 1.705 57.047 55.300 0.070 0.000 1.119 419 M CB -1.193 31.480 32.600 0.121 0.000 1.377 419 M HN 0.411 nan 8.290 nan 0.000 0.415 420 K N 0.567 120.985 120.400 0.029 0.000 2.057 420 K HA -0.147 4.174 4.320 0.001 0.000 0.207 420 K C 1.805 178.424 176.600 0.031 0.000 1.049 420 K CA 1.673 57.974 56.287 0.023 0.000 0.931 420 K CB -1.227 31.250 32.500 -0.039 0.000 0.714 420 K HN 0.592 nan 8.250 nan 0.000 0.440 421 Q N -1.464 118.351 119.800 0.026 0.000 2.096 421 Q HA -0.077 4.263 4.340 0.001 0.000 0.204 421 Q C 2.102 178.132 176.000 0.050 0.000 0.982 421 Q CA 1.631 57.448 55.803 0.023 0.000 0.850 421 Q CB -0.312 28.437 28.738 0.020 0.000 0.901 421 Q HN 0.642 nan 8.270 nan 0.000 0.422 422 F N 1.244 121.176 119.950 -0.030 0.000 2.095 422 F HA -0.205 4.322 4.527 0.001 0.000 0.298 422 F C 1.878 177.667 175.800 -0.019 0.000 1.104 422 F CA 1.297 59.283 58.000 -0.023 0.000 1.232 422 F CB -0.117 38.870 39.000 -0.022 0.000 0.987 422 F HN -0.035 nan 8.300 nan 0.000 0.475 423 I N 0.096 120.695 120.570 0.049 0.000 2.264 423 I HA -0.309 3.862 4.170 0.001 0.000 0.248 423 I C 1.941 177.987 176.117 -0.117 0.000 1.111 423 I CA 1.488 62.766 61.300 -0.036 0.000 1.382 423 I CB -0.656 37.375 38.000 0.052 0.000 1.060 423 I HN 0.092 nan 8.210 nan 0.000 0.418 424 D N 0.993 121.341 120.400 -0.086 0.000 2.182 424 D HA -0.129 4.511 4.640 0.001 0.000 0.201 424 D C 2.130 178.353 176.300 -0.127 0.000 0.986 424 D CA 1.491 55.438 54.000 -0.087 0.000 0.847 424 D CB -0.376 40.389 40.800 -0.058 0.000 0.942 424 D HN 0.407 nan 8.370 nan 0.000 0.467 425 G N -0.219 108.466 108.800 -0.190 0.000 2.848 425 G HA2 0.057 4.017 3.960 0.001 0.000 0.208 425 G HA3 0.057 4.017 3.960 0.001 0.000 0.208 425 G C 0.681 175.435 174.900 -0.244 0.000 1.152 425 G CA -0.181 44.795 45.100 -0.207 0.000 0.789 425 G HN 0.182 nan 8.290 nan 0.000 0.531 426 L N 1.067 122.127 121.223 -0.272 0.000 2.397 426 L HA 0.413 4.754 4.340 0.001 0.000 0.271 426 L C 0.862 177.650 176.870 -0.137 0.000 1.148 426 L CA -0.738 53.966 54.840 -0.226 0.000 0.825 426 L CB 1.450 43.382 42.059 -0.212 0.000 1.117 426 L HN 0.050 nan 8.230 nan 0.000 0.456 427 A N 6.182 128.940 122.820 -0.105 0.000 3.091 427 A HA 0.525 4.846 4.320 0.001 0.000 0.264 427 A C -0.168 177.363 177.584 -0.088 0.000 1.673 427 A CA -0.145 51.844 52.037 -0.081 0.000 1.362 427 A CB -0.686 18.281 19.000 -0.055 0.000 1.137 427 A HN 0.590 nan 8.150 nan 0.000 0.617 428 L N 1.504 122.654 121.223 -0.120 0.000 2.323 428 L HA 0.534 4.874 4.340 0.001 0.000 0.265 428 L C -2.103 174.641 176.870 -0.209 0.000 1.012 428 L CA -2.468 52.254 54.840 -0.197 0.000 0.820 428 L CB 2.395 44.344 42.059 -0.184 0.000 1.334 428 L HN 0.280 nan 8.230 nan 0.000 0.427 429 P HA 0.106 nan 4.420 nan 0.000 0.271 429 P C 0.441 177.648 177.300 -0.155 0.000 1.216 429 P CA 0.071 63.044 63.100 -0.212 0.000 0.771 429 P CB 0.886 32.432 31.700 -0.256 0.000 0.864 430 E N 2.846 122.985 120.200 -0.102 0.000 2.136 430 E HA -0.339 4.012 4.350 0.001 0.000 0.208 430 E C 2.074 178.637 176.600 -0.061 0.000 1.035 430 E CA 2.896 59.253 56.400 -0.071 0.000 0.838 430 E CB -1.790 27.879 29.700 -0.052 0.000 0.748 430 E HN 0.706 nan 8.360 nan 0.000 0.459 431 E N 0.973 121.137 120.200 -0.061 0.000 2.085 431 E HA -0.258 4.093 4.350 0.001 0.000 0.194 431 E C 2.051 178.631 176.600 -0.033 0.000 0.994 431 E CA 1.557 57.935 56.400 -0.037 0.000 0.801 431 E CB -0.531 29.152 29.700 -0.028 0.000 0.743 431 E HN 0.677 nan 8.360 nan 0.000 0.453 432 E N 0.213 120.372 120.200 -0.070 0.000 2.152 432 E HA -0.091 4.260 4.350 0.001 0.000 0.192 432 E C 2.152 178.737 176.600 -0.025 0.000 0.983 432 E CA 1.176 57.551 56.400 -0.042 0.000 0.818 432 E CB -0.133 29.492 29.700 -0.124 0.000 0.758 432 E HN 0.618 nan 8.360 nan 0.000 0.467 433 K N 0.775 121.144 120.400 -0.052 0.000 2.057 433 K HA -0.029 4.292 4.320 0.001 0.000 0.206 433 K C 2.202 178.796 176.600 -0.010 0.000 1.050 433 K CA 1.121 57.388 56.287 -0.034 0.000 0.935 433 K CB -0.121 32.348 32.500 -0.053 0.000 0.715 433 K HN 0.021 nan 8.250 nan 0.000 0.439 434 A N 1.661 124.474 122.820 -0.012 0.000 1.902 434 A HA -0.186 4.135 4.320 0.001 0.000 0.217 434 A C 2.145 179.738 177.584 0.016 0.000 1.181 434 A CA 1.486 53.524 52.037 0.001 0.000 0.623 434 A CB -0.445 18.553 19.000 -0.003 0.000 0.818 434 A HN 0.193 nan 8.150 nan 0.000 0.443 435 R N -0.482 120.028 120.500 0.018 0.000 2.081 435 R HA -0.042 4.299 4.340 0.001 0.000 0.235 435 R C 1.986 178.306 176.300 0.034 0.000 1.131 435 R CA 1.492 57.610 56.100 0.030 0.000 0.960 435 R CB -0.389 29.934 30.300 0.039 0.000 0.856 435 R HN 0.542 nan 8.270 nan 0.000 0.436 436 L N 0.146 121.388 121.223 0.032 0.000 2.093 436 L HA -0.147 4.194 4.340 0.001 0.000 0.208 436 L C 2.119 179.018 176.870 0.049 0.000 1.085 436 L CA 1.431 56.289 54.840 0.031 0.000 0.755 436 L CB -0.221 41.860 42.059 0.036 0.000 0.904 436 L HN 0.122 nan 8.230 nan 0.000 0.435 437 K N -0.136 120.293 120.400 0.048 0.000 2.439 437 K HA -0.014 4.307 4.320 0.001 0.000 0.197 437 K C 1.897 178.545 176.600 0.081 0.000 1.041 437 K CA 0.849 57.174 56.287 0.064 0.000 0.970 437 K CB -0.014 32.508 32.500 0.035 0.000 0.773 437 K HN 0.256 nan 8.250 nan 0.000 0.479 438 A N 1.176 124.034 122.820 0.063 0.000 2.147 438 A HA 0.104 4.425 4.320 0.001 0.000 0.211 438 A C 1.009 178.634 177.584 0.068 0.000 1.160 438 A CA -0.064 52.011 52.037 0.064 0.000 0.781 438 A CB -0.306 18.720 19.000 0.043 0.000 0.842 438 A HN 0.289 nan 8.150 nan 0.000 0.475 439 M N -0.160 119.475 119.600 0.057 0.000 2.291 439 M HA 0.603 5.083 4.480 0.001 0.000 0.324 439 M C -0.081 176.207 176.300 -0.019 0.000 1.148 439 M CA 0.013 55.324 55.300 0.019 0.000 1.104 439 M CB 1.053 33.647 32.600 -0.011 0.000 1.483 439 M HN 0.152 nan 8.290 nan 0.000 0.467 440 T N -1.992 112.474 114.554 -0.146 0.000 2.865 440 T HA 0.553 4.903 4.350 0.001 0.000 0.294 440 T C -2.638 171.786 174.700 -0.460 0.000 1.119 440 T CA -1.597 60.207 62.100 -0.494 0.000 1.007 440 T CB 1.702 70.358 68.868 -0.353 0.000 1.225 440 T HN 0.420 nan 8.240 nan 0.000 0.515 441 P HA -0.041 nan 4.420 nan 0.000 0.216 441 P C 1.679 178.850 177.300 -0.215 0.000 1.153 441 P CA 1.828 64.687 63.100 -0.402 0.000 0.858 441 P CB -0.278 31.103 31.700 -0.532 0.000 0.789 442 A N 0.305 122.981 122.820 -0.239 0.000 1.972 442 A HA -0.202 4.119 4.320 0.001 0.000 0.219 442 A C 1.872 179.399 177.584 -0.095 0.000 1.169 442 A CA 1.854 53.803 52.037 -0.147 0.000 0.635 442 A CB -1.544 17.381 19.000 -0.125 0.000 0.810 442 A HN 0.462 nan 8.150 nan 0.000 0.446 443 N N -3.022 115.634 118.700 -0.072 0.000 2.236 443 N HA 0.017 4.757 4.740 0.001 0.000 0.196 443 N C 0.382 175.913 175.510 0.036 0.000 1.114 443 N CA -0.306 52.730 53.050 -0.023 0.000 0.859 443 N CB -0.064 38.417 38.487 -0.010 0.000 0.982 443 N HN 0.531 nan 8.380 nan 0.000 0.493 444 Y N 2.636 122.866 120.300 -0.116 0.000 2.830 444 Y HA 0.254 4.804 4.550 0.001 0.000 0.371 444 Y C 0.888 176.742 175.900 -0.077 0.000 1.246 444 Y CA -0.825 57.220 58.100 -0.091 0.000 1.890 444 Y CB -0.125 38.267 38.460 -0.112 0.000 1.995 444 Y HN 0.225 nan 8.280 nan 0.000 0.430 445 I N -0.803 119.645 120.570 -0.202 0.000 4.025 445 I HA 0.495 4.666 4.170 0.001 0.000 0.336 445 I C 1.227 177.209 176.117 -0.224 0.000 1.390 445 I CA 0.103 61.263 61.300 -0.235 0.000 1.099 445 I CB -0.211 37.709 38.000 -0.133 0.000 1.049 445 I HN 0.545 nan 8.210 nan 0.000 0.394 446 G N 2.876 111.535 108.800 -0.234 0.000 2.634 446 G HA2 -0.405 3.556 3.960 0.001 0.000 0.309 446 G HA3 -0.405 3.556 3.960 0.001 0.000 0.309 446 G C 0.726 175.578 174.900 -0.081 0.000 1.265 446 G CA 0.799 45.809 45.100 -0.150 0.000 0.998 446 G HN 0.546 nan 8.290 nan 0.000 0.551 447 R N 1.307 121.765 120.500 -0.070 0.000 2.356 447 R HA 0.472 4.813 4.340 0.001 0.000 0.234 447 R C 2.741 179.015 176.300 -0.043 0.000 0.929 447 R CA 1.350 57.425 56.100 -0.042 0.000 1.084 447 R CB -0.622 29.660 30.300 -0.031 0.000 1.105 447 R HN 0.781 nan 8.270 nan 0.000 0.515 448 A N 1.346 124.129 122.820 -0.061 0.000 1.896 448 A HA -0.248 4.072 4.320 0.001 0.000 0.220 448 A C 1.904 179.470 177.584 -0.030 0.000 1.206 448 A CA 1.720 53.725 52.037 -0.053 0.000 0.647 448 A CB -0.515 18.443 19.000 -0.069 0.000 0.828 448 A HN 0.394 nan 8.150 nan 0.000 0.455 449 I N -0.981 119.574 120.570 -0.025 0.000 2.226 449 I HA -0.205 3.965 4.170 0.001 0.000 0.245 449 I C 2.534 178.651 176.117 -0.001 0.000 1.100 449 I CA 1.784 63.078 61.300 -0.010 0.000 1.374 449 I CB -0.862 37.133 38.000 -0.008 0.000 1.057 449 I HN 0.273 nan 8.210 nan 0.000 0.413 450 T N 0.909 115.464 114.554 0.001 0.000 2.867 450 T HA -0.102 4.249 4.350 0.001 0.000 0.268 450 T C 1.980 176.693 174.700 0.022 0.000 1.057 450 T CA 1.082 63.191 62.100 0.015 0.000 1.136 450 T CB -0.078 68.801 68.868 0.018 0.000 0.874 450 T HN 0.153 nan 8.240 nan 0.000 0.466 451 M N 0.890 120.493 119.600 0.005 0.000 2.080 451 M HA -0.056 4.425 4.480 0.001 0.000 0.260 451 M C 2.473 178.777 176.300 0.007 0.000 1.068 451 M CA 1.180 56.480 55.300 -0.000 0.000 1.109 451 M CB -1.400 31.179 32.600 -0.035 0.000 1.342 451 M HN 0.147 nan 8.290 nan 0.000 0.405 452 V N 0.748 120.663 119.914 0.002 0.000 2.295 452 V HA -0.263 3.858 4.120 0.001 0.000 0.246 452 V C 1.921 178.017 176.094 0.003 0.000 1.049 452 V CA 1.900 64.204 62.300 0.006 0.000 1.024 452 V CB -0.831 30.997 31.823 0.008 0.000 0.648 452 V HN 0.349 nan 8.190 nan 0.000 0.447 453 D N -0.072 120.329 120.400 0.001 0.000 2.218 453 D HA -0.144 4.496 4.640 0.001 0.000 0.204 453 D C 2.045 178.318 176.300 -0.045 0.000 0.976 453 D CA 1.075 55.065 54.000 -0.016 0.000 0.853 453 D CB -0.129 40.672 40.800 0.001 0.000 0.939 453 D HN 0.596 nan 8.370 nan 0.000 0.481 454 E N -0.171 120.042 120.200 0.020 0.000 2.474 454 E HA -0.007 4.343 4.350 0.001 0.000 0.194 454 E C 1.805 178.482 176.600 0.129 0.000 1.041 454 E CA -0.305 56.141 56.400 0.077 0.000 0.874 454 E CB 0.222 30.055 29.700 0.222 0.000 0.914 454 E HN 0.079 nan 8.360 nan 0.000 0.498 455 L N 2.661 123.945 121.223 0.102 0.000 2.043 455 L HA -0.265 4.075 4.340 0.001 0.000 0.212 455 L C 2.225 179.188 176.870 0.156 0.000 1.075 455 L CA 2.033 56.978 54.840 0.175 0.000 0.752 455 L CB -0.368 41.744 42.059 0.088 0.000 0.891 455 L HN 0.016 nan 8.230 nan 0.000 0.432 456 K N -1.952 118.429 120.400 -0.032 0.000 2.286 456 K HA -0.236 4.085 4.320 0.001 0.000 0.203 456 K C 1.557 178.126 176.600 -0.053 0.000 1.045 456 K CA 2.168 58.406 56.287 -0.082 0.000 0.935 456 K CB -0.829 31.556 32.500 -0.192 0.000 0.737 456 K HN 0.566 nan 8.250 nan 0.000 0.460 457 H N -0.440 118.651 119.070 0.035 0.000 2.551 457 H HA 0.126 4.683 4.556 0.001 0.000 0.266 457 H C 0.108 175.301 175.328 -0.225 0.000 0.977 457 H CA -0.269 55.718 56.048 -0.101 0.000 1.163 457 H CB 0.141 29.802 29.762 -0.168 0.000 1.381 457 H HN 0.242 nan 8.280 nan 0.000 0.581 458 H N -0.027 119.114 119.070 0.119 0.000 2.533 458 H HA 0.212 4.768 4.556 0.001 0.000 0.343 458 H C 0.138 175.484 175.328 0.030 0.000 1.160 458 H CA -0.560 55.509 56.048 0.035 0.000 1.218 458 H CB 1.005 30.803 29.762 0.059 0.000 1.566 458 H HN 0.425 nan 8.280 nan 0.000 0.522 459 H N 0.000 119.148 119.070 0.130 0.000 2.539 459 H HA 0.000 4.557 4.556 0.001 0.000 0.296 459 H CA 0.000 56.064 56.048 0.027 0.000 1.023 459 H CB 0.000 29.730 29.762 -0.054 0.000 1.292 459 H HN 0.000 nan 8.280 nan 0.000 0.496