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 2olm_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSAKRKQEEK HLKMLRDMTG LPHNRKCFDC DQRGPTYVNM TVGSFVCTSC DATA SEQUENCE SGSLRGLNPP HRVKSISMTT FTQQEIEFLQ KHGNEVCKQI WLGLFDDRSS DATA SEQUENCE AIPDFRDPQK VKEFLQEKYE KKRWYVPPEQ AKV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.598 174.600 -0.004 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 3 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 4 S N 1.970 117.667 115.700 -0.005 0.000 2.377 4 S HA 0.096 4.551 4.470 -0.025 0.000 0.223 4 S C 2.087 176.680 174.600 -0.011 0.000 1.030 4 S CA 1.606 59.801 58.200 -0.007 0.000 0.970 4 S CB -0.606 62.590 63.200 -0.006 0.000 0.830 4 S HN 1.012 nan 8.310 nan 0.000 0.473 5 A N 1.639 124.453 122.820 -0.010 0.000 1.933 5 A HA -0.119 4.186 4.320 -0.025 0.000 0.218 5 A C 2.075 179.649 177.584 -0.016 0.000 1.175 5 A CA 1.821 53.850 52.037 -0.012 0.000 0.628 5 A CB -0.617 18.379 19.000 -0.007 0.000 0.814 5 A HN 0.578 nan 8.150 nan 0.000 0.444 6 K N -0.425 119.969 120.400 -0.010 0.000 2.002 6 K HA -0.174 4.131 4.320 -0.025 0.000 0.209 6 K C 2.296 178.886 176.600 -0.017 0.000 1.048 6 K CA 1.492 57.775 56.287 -0.007 0.000 0.930 6 K CB -0.247 32.254 32.500 0.001 0.000 0.714 6 K HN 0.403 nan 8.250 nan 0.000 0.438 7 R N 0.804 121.296 120.500 -0.015 0.000 2.096 7 R HA -0.183 4.142 4.340 -0.025 0.000 0.240 7 R C 2.518 178.797 176.300 -0.035 0.000 1.139 7 R CA 2.115 58.205 56.100 -0.017 0.000 0.952 7 R CB -0.230 30.064 30.300 -0.011 0.000 0.854 7 R HN 0.232 nan 8.270 nan 0.000 0.436 8 K N 0.243 120.619 120.400 -0.040 0.000 2.009 8 K HA -0.222 4.083 4.320 -0.025 0.000 0.210 8 K C 2.076 178.613 176.600 -0.106 0.000 1.049 8 K CA 1.570 57.824 56.287 -0.055 0.000 0.929 8 K CB 0.094 32.569 32.500 -0.042 0.000 0.714 8 K HN 0.078 nan 8.250 nan 0.000 0.440 9 Q N 0.772 120.491 119.800 -0.136 0.000 2.079 9 Q HA -0.156 4.170 4.340 -0.025 0.000 0.200 9 Q C 1.933 177.671 176.000 -0.437 0.000 0.974 9 Q CA 1.529 57.151 55.803 -0.302 0.000 0.840 9 Q CB -0.150 28.468 28.738 -0.201 0.000 0.898 9 Q HN 0.490 nan 8.270 nan 0.000 0.430 10 E N 0.457 120.559 120.200 -0.163 0.000 2.058 10 E HA -0.181 4.154 4.350 -0.025 0.000 0.194 10 E C 1.859 178.446 176.600 -0.021 0.000 0.997 10 E CA 0.933 57.313 56.400 -0.032 0.000 0.801 10 E CB 0.122 29.833 29.700 0.018 0.000 0.746 10 E HN 0.297 nan 8.360 nan 0.000 0.450 11 E N 0.705 120.879 120.200 -0.043 0.000 2.152 11 E HA -0.140 4.195 4.350 -0.025 0.000 0.192 11 E C 1.844 178.434 176.600 -0.017 0.000 0.983 11 E CA 0.597 56.990 56.400 -0.012 0.000 0.818 11 E CB -0.115 29.577 29.700 -0.013 0.000 0.758 11 E HN 0.185 nan 8.360 nan 0.000 0.467 12 K N 0.529 120.879 120.400 -0.084 0.000 2.057 12 K HA -0.176 4.129 4.320 -0.025 0.000 0.207 12 K C 1.905 178.520 176.600 0.024 0.000 1.049 12 K CA 1.407 57.654 56.287 -0.068 0.000 0.931 12 K CB -0.142 32.274 32.500 -0.140 0.000 0.714 12 K HN 0.285 nan 8.250 nan 0.000 0.440 13 H N 0.055 119.158 119.070 0.054 0.000 2.387 13 H HA -0.069 4.473 4.556 -0.023 0.000 0.299 13 H C 2.125 177.500 175.328 0.078 0.000 1.090 13 H CA 1.244 57.336 56.048 0.073 0.000 1.332 13 H CB 0.098 29.924 29.762 0.107 0.000 1.386 13 H HN 0.127 nan 8.280 nan 0.000 0.516 14 L N 0.662 121.999 121.223 0.190 0.000 2.093 14 L HA -0.153 4.172 4.340 -0.025 0.000 0.208 14 L C 2.564 179.487 176.870 0.089 0.000 1.085 14 L CA 1.055 55.978 54.840 0.138 0.000 0.755 14 L CB -0.256 41.867 42.059 0.106 0.000 0.904 14 L HN 0.231 nan 8.230 nan 0.000 0.435 15 K N 0.571 121.012 120.400 0.068 0.000 2.026 15 K HA -0.197 4.108 4.320 -0.025 0.000 0.208 15 K C 2.173 178.801 176.600 0.046 0.000 1.048 15 K CA 1.525 57.838 56.287 0.044 0.000 0.929 15 K CB -0.051 32.466 32.500 0.029 0.000 0.713 15 K HN 0.178 nan 8.250 nan 0.000 0.439 16 M N 0.578 120.218 119.600 0.068 0.000 2.117 16 M HA -0.173 4.292 4.480 -0.025 0.000 0.262 16 M C 2.193 178.520 176.300 0.044 0.000 1.065 16 M CA 1.079 56.416 55.300 0.060 0.000 1.114 16 M CB -0.276 32.380 32.600 0.093 0.000 1.361 16 M HN 0.186 nan 8.290 nan 0.000 0.408 17 L N 0.384 121.641 121.223 0.057 0.000 2.017 17 L HA -0.172 4.154 4.340 -0.025 0.000 0.208 17 L C 2.462 179.349 176.870 0.028 0.000 1.073 17 L CA 1.895 56.763 54.840 0.045 0.000 0.745 17 L CB -0.474 41.623 42.059 0.063 0.000 0.894 17 L HN 0.142 nan 8.230 nan 0.000 0.432 18 R N -0.372 120.143 120.500 0.025 0.000 2.189 18 R HA -0.112 4.213 4.340 -0.025 0.000 0.218 18 R C 1.891 178.175 176.300 -0.028 0.000 1.074 18 R CA 1.214 57.313 56.100 -0.002 0.000 0.991 18 R CB -0.933 29.373 30.300 0.012 0.000 0.883 18 R HN 0.555 nan 8.270 nan 0.000 0.457 19 D N 0.486 120.875 120.400 -0.017 0.000 2.123 19 D HA -0.138 4.487 4.640 -0.025 0.000 0.196 19 D C 1.863 178.125 176.300 -0.063 0.000 0.992 19 D CA 1.363 55.346 54.000 -0.029 0.000 0.833 19 D CB 0.133 40.926 40.800 -0.011 0.000 0.954 19 D HN 0.094 nan 8.370 nan 0.000 0.455 20 M N -0.392 119.163 119.600 -0.076 0.000 2.200 20 M HA -0.060 4.405 4.480 -0.025 0.000 0.265 20 M C 2.212 178.308 176.300 -0.340 0.000 1.066 20 M CA 1.560 56.764 55.300 -0.159 0.000 1.127 20 M CB -0.221 32.337 32.600 -0.071 0.000 1.379 20 M HN 0.174 nan 8.290 nan 0.000 0.420 21 T N -2.463 111.908 114.554 -0.304 0.000 3.007 21 T HA -0.020 4.315 4.350 -0.025 0.000 0.270 21 T C 1.659 176.223 174.700 -0.226 0.000 1.107 21 T CA 1.210 63.093 62.100 -0.362 0.000 1.118 21 T CB -0.756 68.006 68.868 -0.176 0.000 0.889 21 T HN 0.496 nan 8.240 nan 0.000 0.506 22 G N 0.828 109.536 108.800 -0.153 0.000 2.880 22 G HA2 0.336 4.281 3.960 -0.025 0.000 0.209 22 G HA3 0.336 4.281 3.960 -0.025 0.000 0.209 22 G C 0.445 175.288 174.900 -0.094 0.000 1.157 22 G CA -0.489 44.551 45.100 -0.101 0.000 0.779 22 G HN 0.491 nan 8.290 nan 0.000 0.539 23 L N 1.379 122.532 121.223 -0.117 0.000 2.456 23 L HA 0.138 4.463 4.340 -0.025 0.000 0.272 23 L C -0.746 176.091 176.870 -0.054 0.000 1.189 23 L CA -1.484 53.314 54.840 -0.071 0.000 0.846 23 L CB 1.117 43.135 42.059 -0.068 0.000 1.111 23 L HN -0.024 nan 8.230 nan 0.000 0.475 24 P HA -0.204 nan 4.420 nan 0.000 0.215 24 P C 1.097 178.342 177.300 -0.092 0.000 1.157 24 P CA 1.733 64.790 63.100 -0.072 0.000 0.874 24 P CB 0.024 31.663 31.700 -0.101 0.000 0.790 25 H N -1.078 117.977 119.070 -0.024 0.000 2.491 25 H HA 0.006 4.547 4.556 -0.025 0.000 0.290 25 H C 1.555 176.887 175.328 0.007 0.000 1.050 25 H CA 1.086 57.143 56.048 0.015 0.000 1.309 25 H CB -0.628 29.159 29.762 0.042 0.000 1.392 25 H HN 0.139 nan 8.280 nan 0.000 0.554 26 N N 0.267 118.975 118.700 0.014 0.000 2.467 26 N HA -0.006 4.719 4.740 -0.025 0.000 0.184 26 N C 1.102 176.537 175.510 -0.126 0.000 1.106 26 N CA 0.303 53.263 53.050 -0.150 0.000 0.892 26 N CB 0.155 38.308 38.487 -0.556 0.000 0.969 26 N HN 0.384 nan 8.380 nan 0.000 0.454 27 R N 0.049 120.507 120.500 -0.070 0.000 2.276 27 R HA 0.117 4.442 4.340 -0.025 0.000 0.203 27 R C -0.086 176.207 176.300 -0.012 0.000 1.017 27 R CA 0.662 56.730 56.100 -0.053 0.000 1.010 27 R CB 0.298 30.564 30.300 -0.057 0.000 0.900 27 R HN -0.050 nan 8.270 nan 0.000 0.469 28 K N 0.335 120.746 120.400 0.018 0.000 2.371 28 K HA 0.145 4.450 4.320 -0.025 0.000 0.251 28 K C -0.779 175.876 176.600 0.091 0.000 0.934 28 K CA -0.873 55.432 56.287 0.030 0.000 0.798 28 K CB 2.388 34.889 32.500 0.000 0.000 1.204 28 K HN -0.054 nan 8.250 nan 0.000 0.427 29 C N 3.577 122.920 119.300 0.071 0.000 2.465 29 C HA -0.037 4.408 4.460 -0.025 0.000 0.402 29 C C 1.982 177.058 174.990 0.144 0.000 1.448 29 C CA -0.143 58.941 59.018 0.110 0.000 1.589 29 C CB -1.371 26.381 27.740 0.018 0.000 2.535 29 C HN 0.833 nan 8.230 nan 0.000 0.600 30 F N 3.342 123.348 119.950 0.094 0.000 2.269 30 F HA -0.022 4.491 4.527 -0.024 0.000 0.301 30 F C 1.844 177.686 175.800 0.071 0.000 1.082 30 F CA 2.175 60.237 58.000 0.104 0.000 1.360 30 F CB -0.087 39.011 39.000 0.163 0.000 1.041 30 F HN 0.713 nan 8.300 nan 0.000 0.512 31 D N -1.057 119.310 120.400 -0.054 0.000 2.259 31 D HA -0.055 4.570 4.640 -0.025 0.000 0.216 31 D C 2.291 178.487 176.300 -0.173 0.000 0.961 31 D CA 1.527 55.482 54.000 -0.074 0.000 0.878 31 D CB -0.424 40.470 40.800 0.157 0.000 1.009 31 D HN 0.476 nan 8.370 nan 0.000 0.490 32 C N -0.588 118.465 119.300 -0.411 0.000 3.019 32 C HA 0.242 4.687 4.460 -0.025 0.000 0.295 32 C C 1.004 175.642 174.990 -0.586 0.000 1.256 32 C CA -0.056 58.350 59.018 -1.020 0.000 1.706 32 C CB 0.248 27.181 27.740 -1.344 0.000 2.153 32 C HN 0.205 nan 8.230 nan 0.000 0.618 33 D N 0.413 120.634 120.400 -0.298 0.000 2.983 33 D HA -0.219 4.407 4.640 -0.025 0.000 0.225 33 D C 1.083 177.289 176.300 -0.156 0.000 1.174 33 D CA 1.537 55.435 54.000 -0.169 0.000 0.831 33 D CB -1.231 39.484 40.800 -0.142 0.000 1.104 33 D HN 0.800 nan 8.370 nan 0.000 0.421 34 Q N -1.285 118.397 119.800 -0.196 0.000 2.350 34 Q HA 0.134 4.460 4.340 -0.025 0.000 0.225 34 Q C 0.984 176.934 176.000 -0.083 0.000 0.878 34 Q CA 0.456 56.172 55.803 -0.145 0.000 0.935 34 Q CB 0.844 29.470 28.738 -0.186 0.000 1.099 34 Q HN 0.537 nan 8.270 nan 0.000 0.527 35 R N -1.787 118.673 120.500 -0.067 0.000 2.762 35 R HA 0.539 4.864 4.340 -0.025 0.000 0.271 35 R C -0.471 175.829 176.300 -0.001 0.000 1.038 35 R CA -0.744 55.340 56.100 -0.026 0.000 0.906 35 R CB 0.112 30.402 30.300 -0.016 0.000 1.259 35 R HN -0.036 nan 8.270 nan 0.000 0.457 36 G N 1.402 110.211 108.800 0.014 0.000 2.441 36 G HA2 0.377 4.322 3.960 -0.025 0.000 0.243 36 G HA3 0.377 4.322 3.960 -0.025 0.000 0.243 36 G C -2.148 172.794 174.900 0.069 0.000 1.281 36 G CA -0.979 44.141 45.100 0.032 0.000 0.854 36 G HN 0.452 nan 8.290 nan 0.000 0.560 37 P HA 0.188 nan 4.420 nan 0.000 0.275 37 P C 0.584 177.975 177.300 0.152 0.000 1.228 37 P CA -0.201 62.999 63.100 0.167 0.000 0.786 37 P CB 1.418 33.272 31.700 0.257 0.000 0.927 38 T N -2.138 112.528 114.554 0.186 0.000 2.958 38 T HA 0.235 4.570 4.350 -0.025 0.000 0.256 38 T C 0.112 174.752 174.700 -0.100 0.000 0.983 38 T CA 0.264 62.419 62.100 0.092 0.000 0.924 38 T CB -0.270 68.701 68.868 0.173 0.000 1.136 38 T HN 0.287 nan 8.240 nan 0.000 0.506 39 Y N 0.504 120.876 120.300 0.119 0.000 2.570 39 Y HA 0.662 5.194 4.550 -0.030 0.000 0.345 39 Y C -0.531 175.404 175.900 0.058 0.000 1.014 39 Y CA -1.452 56.708 58.100 0.100 0.000 1.063 39 Y CB 2.093 40.592 38.460 0.065 0.000 1.272 39 Y HN -0.165 nan 8.280 nan 0.000 0.477 40 V N 2.139 122.133 119.914 0.134 0.000 2.439 40 V HA 0.204 4.309 4.120 -0.025 0.000 0.282 40 V C -0.359 175.737 176.094 0.003 0.000 1.039 40 V CA -0.909 61.321 62.300 -0.116 0.000 0.913 40 V CB 1.279 32.979 31.823 -0.204 0.000 0.983 40 V HN 0.663 nan 8.190 nan 0.000 0.460 41 N N 5.313 123.977 118.700 -0.061 0.000 2.521 41 N HA 0.192 4.917 4.740 -0.025 0.000 0.236 41 N C 0.741 176.211 175.510 -0.067 0.000 1.067 41 N CA -0.387 52.646 53.050 -0.028 0.000 0.939 41 N CB 1.020 39.503 38.487 -0.007 0.000 1.201 41 N HN 0.523 nan 8.380 nan 0.000 0.511 42 M N 1.531 121.098 119.600 -0.055 0.000 2.460 42 M HA -0.054 4.411 4.480 -0.025 0.000 0.263 42 M C 1.270 177.467 176.300 -0.173 0.000 1.071 42 M CA 0.769 56.019 55.300 -0.083 0.000 1.096 42 M CB -0.997 31.555 32.600 -0.080 0.000 1.408 42 M HN 0.403 nan 8.290 nan 0.000 0.463 43 T N 0.784 115.211 114.554 -0.211 0.000 2.746 43 T HA -0.066 4.269 4.350 -0.025 0.000 0.267 43 T C 1.733 176.300 174.700 -0.222 0.000 1.039 43 T CA 1.912 63.813 62.100 -0.332 0.000 1.142 43 T CB -0.142 68.338 68.868 -0.646 0.000 0.866 43 T HN 0.443 nan 8.240 nan 0.000 0.444 44 V N -2.546 117.286 119.914 -0.136 0.000 3.604 44 V HA 0.676 4.781 4.120 -0.025 0.000 0.277 44 V C 1.251 177.397 176.094 0.087 0.000 1.399 44 V CA 0.385 62.705 62.300 0.034 0.000 1.034 44 V CB -0.192 31.590 31.823 -0.069 0.000 0.824 44 V HN 0.509 nan 8.190 nan 0.000 0.439 45 G N 1.610 110.465 108.800 0.091 0.000 2.203 45 G HA2 -0.160 3.785 3.960 -0.025 0.000 0.231 45 G HA3 -0.160 3.785 3.960 -0.025 0.000 0.231 45 G C 0.056 174.879 174.900 -0.128 0.000 1.058 45 G CA 0.545 45.641 45.100 -0.008 0.000 0.781 45 G HN 1.480 nan 8.290 nan 0.000 0.496 46 S N -0.974 114.626 115.700 -0.167 0.000 2.704 46 S HA 0.884 5.339 4.470 -0.025 0.000 0.305 46 S C -0.528 173.928 174.600 -0.240 0.000 1.107 46 S CA -1.068 57.049 58.200 -0.139 0.000 0.993 46 S CB 1.978 65.125 63.200 -0.088 0.000 1.110 46 S HN 0.521 nan 8.310 nan 0.000 0.534 47 F N 0.885 120.876 119.950 0.068 0.000 2.449 47 F HA 0.620 5.136 4.527 -0.020 0.000 0.342 47 F C 0.095 175.988 175.800 0.155 0.000 1.127 47 F CA -0.725 57.334 58.000 0.100 0.000 0.975 47 F CB 2.060 41.099 39.000 0.065 0.000 1.146 47 F HN 0.646 nan 8.300 nan 0.000 0.444 48 V N -0.045 120.032 119.914 0.272 0.000 3.102 48 V HA 0.711 4.816 4.120 -0.025 0.000 0.312 48 V C -0.042 176.182 176.094 0.218 0.000 1.135 48 V CA -1.478 60.957 62.300 0.225 0.000 1.022 48 V CB 1.111 33.041 31.823 0.179 0.000 1.056 48 V HN 0.973 nan 8.190 nan 0.000 0.436 49 C N 0.457 119.848 119.300 0.152 0.000 2.396 49 C HA 0.585 5.030 4.460 -0.025 0.000 0.359 49 C C 1.932 177.004 174.990 0.137 0.000 1.307 49 C CA 0.663 59.767 59.018 0.143 0.000 2.392 49 C CB 0.532 28.311 27.740 0.065 0.000 2.245 49 C HN 1.004 nan 8.230 nan 0.000 0.615 50 T N 0.601 115.238 114.554 0.138 0.000 2.821 50 T HA -0.143 4.192 4.350 -0.025 0.000 0.267 50 T C 2.039 176.722 174.700 -0.027 0.000 1.046 50 T CA 2.105 64.232 62.100 0.045 0.000 1.139 50 T CB -0.416 68.522 68.868 0.117 0.000 0.871 50 T HN 0.859 nan 8.240 nan 0.000 0.454 51 S N -0.011 115.698 115.700 0.015 0.000 2.355 51 S HA -0.134 4.321 4.470 -0.025 0.000 0.222 51 S C 2.343 176.958 174.600 0.025 0.000 1.031 51 S CA 1.193 59.404 58.200 0.019 0.000 0.993 51 S CB -0.785 62.440 63.200 0.040 0.000 0.859 51 S HN 0.648 nan 8.310 nan 0.000 0.453 52 C N 1.212 120.533 119.300 0.035 0.000 2.440 52 C HA 0.050 4.495 4.460 -0.025 0.000 0.278 52 C C 3.050 178.045 174.990 0.007 0.000 1.295 52 C CA 0.924 59.977 59.018 0.058 0.000 1.738 52 C CB -1.548 26.234 27.740 0.070 0.000 1.987 52 C HN 0.610 nan 8.230 nan 0.000 0.492 53 S N 0.812 116.483 115.700 -0.048 0.000 2.370 53 S HA -0.102 4.353 4.470 -0.025 0.000 0.226 53 S C 2.107 176.626 174.600 -0.136 0.000 1.033 53 S CA 1.613 59.730 58.200 -0.138 0.000 1.011 53 S CB -0.714 62.274 63.200 -0.354 0.000 0.852 53 S HN 0.769 nan 8.310 nan 0.000 0.457 54 G N 1.080 109.812 108.800 -0.114 0.000 2.440 54 G HA2 -0.186 3.759 3.960 -0.025 0.000 0.218 54 G HA3 -0.186 3.759 3.960 -0.025 0.000 0.218 54 G C 1.567 176.441 174.900 -0.043 0.000 1.154 54 G CA 1.202 46.255 45.100 -0.079 0.000 0.767 54 G HN 0.536 nan 8.290 nan 0.000 0.552 55 S N 0.359 116.050 115.700 -0.014 0.000 2.383 55 S HA 0.036 4.491 4.470 -0.025 0.000 0.227 55 S C 2.273 176.853 174.600 -0.033 0.000 1.026 55 S CA 0.580 58.782 58.200 0.004 0.000 0.981 55 S CB -0.198 63.039 63.200 0.061 0.000 0.818 55 S HN 0.300 nan 8.310 nan 0.000 0.472 56 L N 1.114 122.298 121.223 -0.065 0.000 2.131 56 L HA -0.078 4.247 4.340 -0.025 0.000 0.210 56 L C 2.443 179.246 176.870 -0.111 0.000 1.092 56 L CA 0.911 55.660 54.840 -0.151 0.000 0.759 56 L CB -0.342 41.624 42.059 -0.155 0.000 0.903 56 L HN 0.142 nan 8.230 nan 0.000 0.435 57 R N -0.006 120.451 120.500 -0.072 0.000 2.280 57 R HA -0.003 4.322 4.340 -0.025 0.000 0.207 57 R C 1.955 178.232 176.300 -0.038 0.000 1.043 57 R CA 0.959 57.028 56.100 -0.050 0.000 1.006 57 R CB -0.799 29.467 30.300 -0.056 0.000 0.885 57 R HN 0.362 nan 8.270 nan 0.000 0.467 58 G N 0.178 108.954 108.800 -0.039 0.000 2.880 58 G HA2 0.091 4.036 3.960 -0.025 0.000 0.209 58 G HA3 0.091 4.036 3.960 -0.025 0.000 0.209 58 G C 0.670 175.555 174.900 -0.025 0.000 1.157 58 G CA -0.291 44.794 45.100 -0.025 0.000 0.779 58 G HN 0.078 nan 8.290 nan 0.000 0.539 59 L N 0.368 121.565 121.223 -0.045 0.000 2.464 59 L HA 0.289 4.614 4.340 -0.025 0.000 0.264 59 L C -0.104 176.761 176.870 -0.008 0.000 1.199 59 L CA -0.578 54.240 54.840 -0.037 0.000 0.818 59 L CB 0.708 42.713 42.059 -0.091 0.000 1.102 59 L HN -0.021 nan 8.230 nan 0.000 0.473 60 N N 1.193 119.896 118.700 0.004 0.000 2.491 60 N HA 0.424 5.149 4.740 -0.025 0.000 0.274 60 N C -2.563 172.959 175.510 0.020 0.000 1.023 60 N CA -1.404 51.652 53.050 0.010 0.000 0.902 60 N CB 1.275 39.764 38.487 0.004 0.000 1.267 60 N HN 0.216 nan 8.380 nan 0.000 0.503 61 P HA 0.357 nan 4.420 nan 0.000 0.274 61 P C -2.653 174.678 177.300 0.050 0.000 1.231 61 P CA -0.968 62.144 63.100 0.020 0.000 0.790 61 P CB 0.159 31.862 31.700 0.004 0.000 0.951 62 P HA 0.132 nan 4.420 nan 0.000 0.277 62 P C -0.465 176.896 177.300 0.101 0.000 1.240 62 P CA -0.072 63.056 63.100 0.047 0.000 0.798 62 P CB 0.741 32.442 31.700 0.003 0.000 0.979 63 H N 0.878 119.866 119.070 -0.136 0.000 2.562 63 H HA 0.248 4.790 4.556 -0.023 0.000 0.352 63 H C 0.433 175.687 175.328 -0.123 0.000 1.125 63 H CA -0.495 55.451 56.048 -0.170 0.000 1.379 63 H CB 1.000 30.605 29.762 -0.261 0.000 1.464 63 H HN 0.200 nan 8.280 nan 0.000 0.563 64 R N 2.513 122.990 120.500 -0.038 0.000 2.205 64 R HA 0.163 4.488 4.340 -0.025 0.000 0.342 64 R C -1.255 175.041 176.300 -0.007 0.000 1.058 64 R CA -0.516 55.561 56.100 -0.039 0.000 0.904 64 R CB -0.344 29.910 30.300 -0.077 0.000 1.089 64 R HN 0.450 nan 8.270 nan 0.000 0.471 65 V N 0.905 120.831 119.914 0.019 0.000 2.547 65 V HA 0.679 4.784 4.120 -0.025 0.000 0.299 65 V C -0.534 175.668 176.094 0.180 0.000 1.040 65 V CA -0.805 61.546 62.300 0.086 0.000 0.913 65 V CB 1.861 33.694 31.823 0.017 0.000 0.992 65 V HN 0.620 nan 8.190 nan 0.000 0.449 66 K N 2.485 123.057 120.400 0.288 0.000 2.427 66 K HA 0.524 4.829 4.320 -0.025 0.000 0.252 66 K C -0.511 176.222 176.600 0.221 0.000 0.931 66 K CA -0.522 55.907 56.287 0.237 0.000 0.793 66 K CB 2.207 34.778 32.500 0.118 0.000 1.211 66 K HN 0.836 nan 8.250 nan 0.000 0.426 67 S N 2.481 118.155 115.700 -0.043 0.000 2.533 67 S HA 0.087 4.542 4.470 -0.025 0.000 0.282 67 S C 1.467 175.968 174.600 -0.165 0.000 1.304 67 S CA -0.388 57.501 58.200 -0.519 0.000 1.063 67 S CB 0.076 63.053 63.200 -0.371 0.000 0.881 67 S HN 0.568 nan 8.310 nan 0.000 0.493 68 I N 4.317 124.805 120.570 -0.138 0.000 2.208 68 I HA -0.182 3.974 4.170 -0.025 0.000 0.245 68 I C 2.494 178.681 176.117 0.116 0.000 1.097 68 I CA 1.675 63.055 61.300 0.134 0.000 1.363 68 I CB -0.422 37.640 38.000 0.103 0.000 1.051 68 I HN 0.832 nan 8.210 nan 0.000 0.413 69 S N -0.077 115.611 115.700 -0.019 0.000 2.478 69 S HA 0.089 4.544 4.470 -0.025 0.000 0.222 69 S C 1.705 176.290 174.600 -0.026 0.000 1.008 69 S CA 0.219 58.417 58.200 -0.003 0.000 0.928 69 S CB 0.029 63.215 63.200 -0.024 0.000 0.781 69 S HN 0.394 nan 8.310 nan 0.000 0.518 70 M N 1.058 120.611 119.600 -0.079 0.000 2.331 70 M HA 0.212 4.677 4.480 -0.025 0.000 0.266 70 M C -0.227 175.988 176.300 -0.142 0.000 1.055 70 M CA 0.123 55.371 55.300 -0.086 0.000 1.048 70 M CB 0.437 32.993 32.600 -0.074 0.000 1.460 70 M HN 0.044 nan 8.290 nan 0.000 0.519 71 T N 1.734 116.133 114.554 -0.257 0.000 2.897 71 T HA 0.180 4.515 4.350 -0.025 0.000 0.294 71 T C 0.320 174.762 174.700 -0.430 0.000 1.004 71 T CA 0.087 61.905 62.100 -0.470 0.000 1.106 71 T CB 1.227 69.503 68.868 -0.986 0.000 0.949 71 T HN 0.054 nan 8.240 nan 0.000 0.520 72 T N 4.391 118.760 114.554 -0.309 0.000 2.997 72 T HA 0.326 4.661 4.350 -0.025 0.000 0.311 72 T C -0.004 174.587 174.700 -0.181 0.000 1.079 72 T CA -0.334 61.677 62.100 -0.148 0.000 0.982 72 T CB -0.729 68.106 68.868 -0.054 0.000 1.032 72 T HN 0.290 nan 8.240 nan 0.000 0.581 73 F N 2.910 122.868 119.950 0.012 0.000 2.459 73 F HA 0.277 4.790 4.527 -0.022 0.000 0.346 73 F C 1.792 177.528 175.800 -0.107 0.000 1.128 73 F CA -0.640 57.333 58.000 -0.045 0.000 1.268 73 F CB 0.419 39.388 39.000 -0.052 0.000 1.161 73 F HN 0.390 nan 8.300 nan 0.000 0.583 74 T N -0.634 113.951 114.554 0.051 0.000 2.874 74 T HA 0.174 4.509 4.350 -0.025 0.000 0.281 74 T C 0.890 175.401 174.700 -0.315 0.000 0.994 74 T CA -0.718 61.331 62.100 -0.086 0.000 1.015 74 T CB 1.285 70.143 68.868 -0.017 0.000 1.028 74 T HN 0.607 nan 8.240 nan 0.000 0.523 75 Q N 0.424 120.028 119.800 -0.328 0.000 2.112 75 Q HA -0.187 4.138 4.340 -0.025 0.000 0.206 75 Q C 2.394 178.344 176.000 -0.083 0.000 0.987 75 Q CA 2.056 57.720 55.803 -0.232 0.000 0.858 75 Q CB -0.539 28.237 28.738 0.064 0.000 0.905 75 Q HN 0.847 nan 8.270 nan 0.000 0.420 76 Q N -0.289 119.493 119.800 -0.030 0.000 2.061 76 Q HA -0.210 4.115 4.340 -0.025 0.000 0.204 76 Q C 2.079 178.101 176.000 0.036 0.000 0.984 76 Q CA 1.776 57.586 55.803 0.013 0.000 0.846 76 Q CB -0.085 28.655 28.738 0.003 0.000 0.902 76 Q HN 0.536 nan 8.270 nan 0.000 0.421 77 E N 0.151 120.358 120.200 0.013 0.000 2.051 77 E HA -0.178 4.158 4.350 -0.025 0.000 0.192 77 E C 2.012 178.628 176.600 0.027 0.000 0.991 77 E CA 0.777 57.207 56.400 0.049 0.000 0.799 77 E CB 0.000 29.770 29.700 0.117 0.000 0.748 77 E HN 0.280 nan 8.360 nan 0.000 0.449 78 I N 1.639 122.172 120.570 -0.061 0.000 2.208 78 I HA -0.256 3.899 4.170 -0.025 0.000 0.245 78 I C 2.116 178.235 176.117 0.004 0.000 1.097 78 I CA 1.587 62.839 61.300 -0.080 0.000 1.363 78 I CB -0.984 36.949 38.000 -0.111 0.000 1.051 78 I HN 0.186 nan 8.210 nan 0.000 0.413 79 E N -0.004 120.219 120.200 0.037 0.000 2.106 79 E HA -0.239 4.096 4.350 -0.025 0.000 0.192 79 E C 2.149 178.816 176.600 0.112 0.000 0.984 79 E CA 0.964 57.403 56.400 0.065 0.000 0.806 79 E CB -0.266 29.475 29.700 0.068 0.000 0.750 79 E HN 0.373 nan 8.360 nan 0.000 0.458 80 F N 1.576 121.539 119.950 0.021 0.000 2.095 80 F HA -0.193 4.327 4.527 -0.012 0.000 0.298 80 F C 1.908 177.791 175.800 0.140 0.000 1.104 80 F CA 1.321 59.368 58.000 0.078 0.000 1.232 80 F CB -0.134 38.857 39.000 -0.014 0.000 0.987 80 F HN -0.088 nan 8.300 nan 0.000 0.475 81 L N -0.138 121.118 121.223 0.055 0.000 2.083 81 L HA -0.248 4.077 4.340 -0.025 0.000 0.209 81 L C 2.504 179.373 176.870 -0.003 0.000 1.083 81 L CA 1.438 56.264 54.840 -0.024 0.000 0.752 81 L CB -0.813 41.224 42.059 -0.037 0.000 0.899 81 L HN 0.233 nan 8.230 nan 0.000 0.433 82 Q N -0.007 119.791 119.800 -0.003 0.000 2.170 82 Q HA -0.210 4.115 4.340 -0.025 0.000 0.203 82 Q C 1.934 177.885 176.000 -0.082 0.000 0.976 82 Q CA 1.313 57.105 55.803 -0.019 0.000 0.858 82 Q CB 0.001 28.735 28.738 -0.008 0.000 0.907 82 Q HN 0.465 nan 8.270 nan 0.000 0.433 83 K N -0.962 119.357 120.400 -0.136 0.000 2.459 83 K HA -0.001 4.304 4.320 -0.025 0.000 0.193 83 K C 0.387 176.625 176.600 -0.604 0.000 1.030 83 K CA 0.441 56.548 56.287 -0.299 0.000 1.026 83 K CB 0.287 32.618 32.500 -0.281 0.000 0.809 83 K HN 0.253 nan 8.250 nan 0.000 0.504 84 H N -1.028 117.853 119.070 -0.316 0.000 5.104 84 H HA 0.413 4.956 4.556 -0.022 0.000 0.167 84 H C 0.532 175.773 175.328 -0.144 0.000 1.341 84 H CA 0.325 56.196 56.048 -0.295 0.000 0.513 84 H CB 0.024 29.479 29.762 -0.512 0.000 1.576 84 H HN 0.130 nan 8.280 nan 0.000 0.320 85 G N -0.104 108.740 108.800 0.073 0.000 2.795 85 G HA2 -0.277 3.668 3.960 -0.025 0.000 0.664 85 G HA3 -0.277 3.668 3.960 -0.025 0.000 0.664 85 G C 0.112 175.015 174.900 0.005 0.000 1.381 85 G CA 0.082 45.278 45.100 0.159 0.000 0.853 85 G HN 0.499 nan 8.290 nan 0.000 0.545 86 N N -0.068 118.666 118.700 0.055 0.000 2.331 86 N HA -0.026 4.699 4.740 -0.025 0.000 0.180 86 N C 1.959 177.443 175.510 -0.042 0.000 1.019 86 N CA 1.529 54.558 53.050 -0.034 0.000 0.881 86 N CB -0.113 38.522 38.487 0.247 0.000 0.972 86 N HN 0.753 nan 8.380 nan 0.000 0.435 87 E N 0.520 120.636 120.200 -0.139 0.000 2.046 87 E HA -0.068 4.267 4.350 -0.025 0.000 0.190 87 E C 1.655 178.135 176.600 -0.200 0.000 0.982 87 E CA 0.690 56.855 56.400 -0.393 0.000 0.800 87 E CB 0.146 29.472 29.700 -0.624 0.000 0.756 87 E HN -0.042 nan 8.360 nan 0.000 0.449 88 V N 0.821 120.640 119.914 -0.159 0.000 2.287 88 V HA -0.364 3.741 4.120 -0.025 0.000 0.248 88 V C 2.543 178.600 176.094 -0.062 0.000 1.053 88 V CA 1.801 64.024 62.300 -0.128 0.000 1.027 88 V CB -0.518 31.202 31.823 -0.171 0.000 0.646 88 V HN 0.557 nan 8.190 nan 0.000 0.447 89 C N -0.471 118.785 119.300 -0.075 0.000 2.425 89 C HA -0.156 4.289 4.460 -0.025 0.000 0.277 89 C C 2.783 177.929 174.990 0.260 0.000 1.280 89 C CA 1.334 60.359 59.018 0.013 0.000 1.744 89 C CB -0.973 26.429 27.740 -0.562 0.000 1.989 89 C HN 0.613 nan 8.230 nan 0.000 0.491 90 K N 0.714 121.272 120.400 0.263 0.000 2.063 90 K HA -0.230 4.076 4.320 -0.025 0.000 0.208 90 K C 2.019 178.745 176.600 0.211 0.000 1.048 90 K CA 1.631 58.176 56.287 0.431 0.000 0.928 90 K CB -0.225 32.460 32.500 0.308 0.000 0.713 90 K HN 0.567 nan 8.250 nan 0.000 0.442 91 Q N 0.086 119.931 119.800 0.074 0.000 2.226 91 Q HA -0.110 4.215 4.340 -0.025 0.000 0.204 91 Q C 1.959 177.916 176.000 -0.072 0.000 0.975 91 Q CA 1.409 57.209 55.803 -0.005 0.000 0.866 91 Q CB 0.020 28.722 28.738 -0.060 0.000 0.915 91 Q HN 0.408 nan 8.270 nan 0.000 0.440 92 I N -1.720 118.779 120.570 -0.118 0.000 2.731 92 I HA -0.121 4.034 4.170 -0.025 0.000 0.235 92 I C 1.519 177.440 176.117 -0.327 0.000 1.064 92 I CA 0.624 61.673 61.300 -0.418 0.000 1.439 92 I CB -0.209 37.422 38.000 -0.616 0.000 1.255 92 I HN 0.204 nan 8.210 nan 0.000 0.446 93 W N 0.709 122.144 121.300 0.224 0.000 2.519 93 W HA 0.074 4.719 4.660 -0.025 0.000 0.266 93 W C 1.395 178.054 176.519 0.234 0.000 1.253 93 W CA 0.352 57.879 57.345 0.303 0.000 1.274 93 W CB -0.043 29.631 29.460 0.358 0.000 1.114 93 W HN 0.052 nan 8.180 nan 0.000 0.596 94 L N -0.064 121.371 121.223 0.352 0.000 3.202 94 L HA 0.393 4.718 4.340 -0.025 0.000 0.278 94 L C 2.046 179.060 176.870 0.240 0.000 1.268 94 L CA -0.089 54.884 54.840 0.221 0.000 1.034 94 L CB -0.289 41.750 42.059 -0.033 0.000 1.407 94 L HN 0.007 nan 8.230 nan 0.000 0.581 95 G N 0.475 109.386 108.800 0.185 0.000 2.448 95 G HA2 -0.146 3.799 3.960 -0.025 0.000 0.219 95 G HA3 -0.146 3.799 3.960 -0.025 0.000 0.219 95 G C 1.270 176.268 174.900 0.164 0.000 1.127 95 G CA 0.610 45.777 45.100 0.112 0.000 0.766 95 G HN 0.351 nan 8.290 nan 0.000 0.552 96 L N -0.963 120.420 121.223 0.267 0.000 2.640 96 L HA 0.408 4.733 4.340 -0.025 0.000 0.230 96 L C 0.466 177.556 176.870 0.367 0.000 1.123 96 L CA -0.674 54.338 54.840 0.286 0.000 0.900 96 L CB 0.164 42.390 42.059 0.279 0.000 1.146 96 L HN 0.097 nan 8.230 nan 0.000 0.484 97 F N 1.911 121.963 119.950 0.171 0.000 2.456 97 F HA 0.110 4.623 4.527 -0.023 0.000 0.358 97 F C 0.645 176.434 175.800 -0.018 0.000 1.095 97 F CA -0.197 57.766 58.000 -0.061 0.000 1.216 97 F CB 0.566 39.349 39.000 -0.361 0.000 1.125 97 F HN -0.081 nan 8.300 nan 0.000 0.549 98 D N 5.446 125.641 120.400 -0.342 0.000 2.329 98 D HA 0.050 4.675 4.640 -0.025 0.000 0.232 98 D C 0.095 176.242 176.300 -0.254 0.000 1.088 98 D CA -0.335 53.554 54.000 -0.185 0.000 0.835 98 D CB 1.121 41.835 40.800 -0.144 0.000 1.078 98 D HN 0.600 nan 8.370 nan 0.000 0.495 99 D N 3.058 123.487 120.400 0.048 0.000 2.310 99 D HA -0.086 4.539 4.640 -0.025 0.000 0.212 99 D C 1.625 177.944 176.300 0.032 0.000 0.965 99 D CA 0.697 54.782 54.000 0.143 0.000 0.879 99 D CB 0.350 41.237 40.800 0.146 0.000 0.921 99 D HN 0.461 nan 8.370 nan 0.000 0.510 100 R N -0.171 120.311 120.500 -0.030 0.000 2.127 100 R HA 0.044 4.369 4.340 -0.025 0.000 0.217 100 R C 1.650 177.912 176.300 -0.064 0.000 1.074 100 R CA 1.191 57.271 56.100 -0.032 0.000 0.991 100 R CB 0.277 30.563 30.300 -0.024 0.000 0.895 100 R HN 0.132 nan 8.270 nan 0.000 0.450 101 S N -1.967 113.653 115.700 -0.134 0.000 2.760 101 S HA 0.199 4.654 4.470 -0.025 0.000 0.263 101 S C 0.074 174.551 174.600 -0.204 0.000 1.007 101 S CA -0.670 57.452 58.200 -0.130 0.000 1.358 101 S CB 0.501 63.655 63.200 -0.076 0.000 1.228 101 S HN -0.061 nan 8.310 nan 0.000 0.684 102 S N 2.356 117.782 115.700 -0.456 0.000 2.576 102 S HA 0.620 5.075 4.470 -0.025 0.000 0.272 102 S C 0.624 175.052 174.600 -0.287 0.000 1.352 102 S CA 0.133 57.991 58.200 -0.569 0.000 1.021 102 S CB 0.606 62.881 63.200 -1.541 0.000 0.887 102 S HN 0.852 nan 8.310 nan 0.000 0.542 103 A N 2.398 125.245 122.820 0.045 0.000 2.444 103 A HA 0.479 4.784 4.320 -0.025 0.000 0.273 103 A C 0.150 177.843 177.584 0.182 0.000 1.136 103 A CA -0.341 51.800 52.037 0.174 0.000 0.799 103 A CB -0.826 18.370 19.000 0.326 0.000 1.081 103 A HN 0.734 nan 8.150 nan 0.000 0.509 104 I N 0.907 121.463 120.570 -0.024 0.000 2.785 104 I HA 0.786 4.941 4.170 -0.025 0.000 0.302 104 I C -2.423 173.453 176.117 -0.402 0.000 1.069 104 I CA -2.487 58.615 61.300 -0.329 0.000 1.045 104 I CB 2.169 40.038 38.000 -0.220 0.000 1.236 104 I HN 0.404 nan 8.210 nan 0.000 0.429 105 P HA 0.189 nan 4.420 nan 0.000 0.278 105 P C -1.173 175.765 177.300 -0.604 0.000 1.266 105 P CA -0.208 62.524 63.100 -0.613 0.000 0.807 105 P CB 0.734 31.995 31.700 -0.732 0.000 1.094 106 D N 0.190 120.390 120.400 -0.332 0.000 2.346 106 D HA 0.022 4.647 4.640 -0.025 0.000 0.260 106 D C 0.338 176.499 176.300 -0.232 0.000 1.252 106 D CA -0.142 53.744 54.000 -0.190 0.000 0.895 106 D CB -0.335 40.411 40.800 -0.089 0.000 1.097 106 D HN 0.106 nan 8.370 nan 0.000 0.489 107 F N 2.616 122.528 119.950 -0.063 0.000 2.699 107 F HA 0.011 4.523 4.527 -0.025 0.000 0.298 107 F C 2.669 178.456 175.800 -0.021 0.000 1.154 107 F CA 0.892 58.863 58.000 -0.048 0.000 1.457 107 F CB -0.259 38.706 39.000 -0.059 0.000 1.106 107 F HN 0.494 nan 8.300 nan 0.000 0.585 108 R N -0.181 120.381 120.500 0.103 0.000 2.276 108 R HA -0.008 4.317 4.340 -0.025 0.000 0.203 108 R C 0.441 176.762 176.300 0.035 0.000 1.017 108 R CA 1.158 57.297 56.100 0.066 0.000 1.010 108 R CB -0.889 29.437 30.300 0.044 0.000 0.900 108 R HN 0.150 nan 8.270 nan 0.000 0.469 109 D N -0.367 120.038 120.400 0.008 0.000 2.412 109 D HA 0.259 4.885 4.640 -0.025 0.000 0.224 109 D C -1.989 174.310 176.300 -0.002 0.000 1.093 109 D CA -2.583 51.413 54.000 -0.007 0.000 0.850 109 D CB 1.946 42.727 40.800 -0.032 0.000 1.046 109 D HN -0.043 nan 8.370 nan 0.000 0.507 110 P HA -0.159 nan 4.420 nan 0.000 0.216 110 P C 1.364 178.674 177.300 0.017 0.000 1.150 110 P CA 1.759 64.873 63.100 0.024 0.000 0.837 110 P CB 0.298 32.010 31.700 0.021 0.000 0.786 111 Q N 0.479 120.283 119.800 0.007 0.000 2.079 111 Q HA -0.175 4.150 4.340 -0.025 0.000 0.200 111 Q C 2.083 178.087 176.000 0.007 0.000 0.974 111 Q CA 1.487 57.295 55.803 0.007 0.000 0.840 111 Q CB -1.323 27.417 28.738 0.003 0.000 0.898 111 Q HN 0.195 nan 8.270 nan 0.000 0.430 112 K N 0.056 120.448 120.400 -0.014 0.000 2.103 112 K HA 0.033 4.338 4.320 -0.025 0.000 0.204 112 K C 2.153 178.739 176.600 -0.024 0.000 1.052 112 K CA 1.153 57.422 56.287 -0.031 0.000 0.945 112 K CB -0.469 31.982 32.500 -0.082 0.000 0.722 112 K HN 0.386 nan 8.250 nan 0.000 0.443 113 V N 1.878 121.772 119.914 -0.033 0.000 2.358 113 V HA -0.232 3.873 4.120 -0.025 0.000 0.246 113 V C 2.579 178.758 176.094 0.140 0.000 1.047 113 V CA 1.732 64.054 62.300 0.037 0.000 1.035 113 V CB -0.427 31.454 31.823 0.098 0.000 0.658 113 V HN 0.351 nan 8.190 nan 0.000 0.452 114 K N 0.548 120.998 120.400 0.082 0.000 2.020 114 K HA -0.278 4.027 4.320 -0.025 0.000 0.212 114 K C 2.293 178.939 176.600 0.077 0.000 1.050 114 K CA 2.410 58.737 56.287 0.066 0.000 0.929 114 K CB -0.312 32.208 32.500 0.034 0.000 0.714 114 K HN 0.560 nan 8.250 nan 0.000 0.443 115 E N 0.620 120.869 120.200 0.081 0.000 2.077 115 E HA -0.218 4.118 4.350 -0.025 0.000 0.193 115 E C 1.672 178.355 176.600 0.138 0.000 0.989 115 E CA 1.505 57.955 56.400 0.083 0.000 0.800 115 E CB -1.015 28.728 29.700 0.072 0.000 0.746 115 E HN 0.526 nan 8.360 nan 0.000 0.452 116 F N 0.902 120.877 119.950 0.042 0.000 2.102 116 F HA -0.013 4.499 4.527 -0.025 0.000 0.298 116 F C 2.213 178.100 175.800 0.145 0.000 1.105 116 F CA 1.694 59.759 58.000 0.108 0.000 1.239 116 F CB -0.231 38.781 39.000 0.021 0.000 0.991 116 F HN 0.149 nan 8.300 nan 0.000 0.474 117 L N -0.029 121.183 121.223 -0.018 0.000 2.083 117 L HA -0.228 4.097 4.340 -0.025 0.000 0.209 117 L C 2.522 179.374 176.870 -0.030 0.000 1.083 117 L CA 1.366 56.164 54.840 -0.071 0.000 0.752 117 L CB -0.915 41.196 42.059 0.086 0.000 0.899 117 L HN 0.244 nan 8.230 nan 0.000 0.433 118 Q N -0.029 119.768 119.800 -0.004 0.000 2.061 118 Q HA -0.240 4.085 4.340 -0.025 0.000 0.204 118 Q C 2.127 178.109 176.000 -0.029 0.000 0.984 118 Q CA 1.613 57.418 55.803 0.003 0.000 0.846 118 Q CB -0.120 28.624 28.738 0.009 0.000 0.902 118 Q HN 0.538 nan 8.270 nan 0.000 0.421 119 E N 0.613 120.776 120.200 -0.061 0.000 2.110 119 E HA -0.191 4.144 4.350 -0.025 0.000 0.193 119 E C 1.915 178.428 176.600 -0.145 0.000 0.988 119 E CA 0.816 57.138 56.400 -0.130 0.000 0.804 119 E CB 0.028 29.648 29.700 -0.132 0.000 0.745 119 E HN 0.192 nan 8.360 nan 0.000 0.458 120 K N -0.096 120.214 120.400 -0.150 0.000 2.007 120 K HA -0.136 4.169 4.320 -0.025 0.000 0.206 120 K C 1.543 178.061 176.600 -0.137 0.000 1.047 120 K CA 1.288 57.475 56.287 -0.167 0.000 0.937 120 K CB 0.063 32.125 32.500 -0.729 0.000 0.718 120 K HN 0.073 nan 8.250 nan 0.000 0.438 121 Y N 0.192 120.516 120.300 0.041 0.000 2.522 121 Y HA 0.159 4.697 4.550 -0.020 0.000 0.277 121 Y C 1.832 177.795 175.900 0.105 0.000 1.104 121 Y CA 0.343 58.452 58.100 0.015 0.000 1.260 121 Y CB 0.424 38.760 38.460 -0.206 0.000 1.151 121 Y HN 0.118 nan 8.280 nan 0.000 0.539 122 E N 0.252 120.549 120.200 0.161 0.000 2.065 122 E HA -0.022 4.313 4.350 -0.025 0.000 0.191 122 E C 1.573 178.191 176.600 0.031 0.000 0.960 122 E CA 0.559 57.016 56.400 0.094 0.000 0.824 122 E CB -0.000 29.735 29.700 0.059 0.000 0.793 122 E HN 0.286 nan 8.360 nan 0.000 0.459 123 K N 0.789 121.184 120.400 -0.008 0.000 2.365 123 K HA 0.049 4.354 4.320 -0.025 0.000 0.197 123 K C 0.014 176.566 176.600 -0.081 0.000 1.042 123 K CA 0.229 56.483 56.287 -0.056 0.000 0.987 123 K CB 0.164 32.613 32.500 -0.085 0.000 0.779 123 K HN -0.044 nan 8.250 nan 0.000 0.484 124 K N 0.420 120.796 120.400 -0.040 0.000 3.162 124 K HA -0.248 4.057 4.320 -0.025 0.000 0.268 124 K C 0.665 177.235 176.600 -0.049 0.000 1.062 124 K CA 0.340 56.625 56.287 -0.004 0.000 0.769 124 K CB -1.070 31.301 32.500 -0.215 0.000 1.274 124 K HN 0.239 nan 8.250 nan 0.000 0.478 125 R N 0.405 120.753 120.500 -0.253 0.000 2.120 125 R HA -0.110 4.215 4.340 -0.025 0.000 0.234 125 R C 0.719 176.732 176.300 -0.479 0.000 1.123 125 R CA 1.628 57.384 56.100 -0.573 0.000 0.975 125 R CB 0.123 29.680 30.300 -1.240 0.000 0.866 125 R HN 0.508 nan 8.270 nan 0.000 0.446 126 W N -0.504 120.901 121.300 0.175 0.000 2.771 126 W HA 0.147 4.791 4.660 -0.026 0.000 0.412 126 W C -0.703 175.934 176.519 0.196 0.000 0.965 126 W CA -0.980 56.485 57.345 0.199 0.000 2.045 126 W CB -0.366 29.264 29.460 0.284 0.000 1.176 126 W HN -0.017 nan 8.180 nan 0.000 0.634 127 Y N 1.516 121.916 120.300 0.167 0.000 2.304 127 Y HA 0.411 4.945 4.550 -0.026 0.000 0.328 127 Y C -0.283 175.619 175.900 0.004 0.000 1.123 127 Y CA -0.112 58.025 58.100 0.061 0.000 1.218 127 Y CB 0.989 39.452 38.460 0.005 0.000 1.207 127 Y HN -0.277 nan 8.280 nan 0.000 0.495 128 V N 8.670 128.295 119.914 -0.481 0.000 2.448 128 V HA 0.364 4.469 4.120 -0.025 0.000 0.295 128 V C -2.264 173.315 176.094 -0.859 0.000 1.025 128 V CA -2.317 59.711 62.300 -0.452 0.000 0.859 128 V CB 1.501 33.188 31.823 -0.227 0.000 0.988 128 V HN 0.741 nan 8.190 nan 0.000 0.431 129 P HA 0.136 nan 4.420 nan 0.000 0.266 129 P C -2.081 175.010 177.300 -0.349 0.000 1.195 129 P CA -1.023 61.798 63.100 -0.464 0.000 0.768 129 P CB 0.191 31.830 31.700 -0.102 0.000 0.838 130 P HA -0.227 nan 4.420 nan 0.000 0.216 130 P C 1.551 178.778 177.300 -0.123 0.000 1.150 130 P CA 2.128 65.115 63.100 -0.188 0.000 0.843 130 P CB -0.417 31.230 31.700 -0.088 0.000 0.787 131 E N 0.430 120.579 120.200 -0.085 0.000 2.077 131 E HA -0.286 4.049 4.350 -0.025 0.000 0.193 131 E C 2.071 178.629 176.600 -0.070 0.000 0.989 131 E CA 1.746 58.110 56.400 -0.060 0.000 0.800 131 E CB -1.563 28.117 29.700 -0.034 0.000 0.746 131 E HN 0.431 nan 8.360 nan 0.000 0.452 132 Q N -0.722 119.027 119.800 -0.085 0.000 2.083 132 Q HA 0.047 4.372 4.340 -0.025 0.000 0.198 132 Q C 2.507 178.452 176.000 -0.092 0.000 0.969 132 Q CA 1.373 57.128 55.803 -0.079 0.000 0.838 132 Q CB -0.292 28.399 28.738 -0.079 0.000 0.900 132 Q HN 0.525 nan 8.270 nan 0.000 0.436 133 A N 0.997 123.738 122.820 -0.131 0.000 1.908 133 A HA -0.241 4.064 4.320 -0.025 0.000 0.218 133 A C 2.285 179.809 177.584 -0.101 0.000 1.181 133 A CA 2.467 54.426 52.037 -0.130 0.000 0.627 133 A CB -1.156 17.731 19.000 -0.188 0.000 0.818 133 A HN 0.502 nan 8.150 nan 0.000 0.445 134 K N -0.511 119.828 120.400 -0.101 0.000 2.097 134 K HA 0.279 4.584 4.320 -0.025 0.000 0.205 134 K C 1.150 177.709 176.600 -0.068 0.000 1.050 134 K CA 1.391 57.625 56.287 -0.089 0.000 0.938 134 K CB -1.150 31.296 32.500 -0.089 0.000 0.718 134 K HN 0.316 nan 8.250 nan 0.000 0.442 135 V N 0.000 119.879 119.914 -0.059 0.000 2.409 135 V HA 0.000 4.105 4.120 -0.025 0.000 0.244 135 V CA 0.000 62.274 62.300 -0.044 0.000 1.235 135 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 135 V HN 0.000 nan 8.190 nan 0.000 0.556