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 1twa_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDQENERNIS RLWRAFRTVK EMVKDRGYFI TQEEVELPLE DFKAKYCDSM DATA SEQUENCE GRPQRKMMSF QANPTEESIS KFPDMGSLWV EFCDEPSVGV KTMKTFVIHI DATA SEQUENCE QEKNFQTGIF VYQNNITPSA MKLVPSIPPA TIETFNEAAL VVNITHHELV DATA SEQUENCE PKHIRLSSDE KRELLKRYRL KESQLPRIQR ADPVALYLGL KRGEVVKIIR DATA SEQUENCE KSETSGRYAS YRICM 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 D N 0.198 120.605 120.400 0.011 0.000 3.048 2 D HA 0.061 4.701 4.640 0.000 0.000 0.290 2 D C 1.165 177.475 176.300 0.017 0.000 1.667 2 D CA 0.185 54.193 54.000 0.014 0.000 0.835 2 D CB 0.503 41.313 40.800 0.015 0.000 1.438 2 D HN 0.318 nan 8.370 nan 0.000 0.463 3 Q N 0.809 120.618 119.800 0.015 0.000 2.165 3 Q HA -0.214 4.126 4.340 0.000 0.000 0.215 3 Q C 1.046 177.057 176.000 0.018 0.000 1.010 3 Q CA 1.712 57.524 55.803 0.015 0.000 0.896 3 Q CB -0.236 28.509 28.738 0.013 0.000 0.956 3 Q HN 0.308 nan 8.270 nan 0.000 0.413 4 E N -1.310 118.902 120.200 0.020 0.000 2.630 4 E HA 0.144 4.494 4.350 0.000 0.000 0.218 4 E C 0.704 177.320 176.600 0.027 0.000 0.977 4 E CA -0.101 56.312 56.400 0.023 0.000 1.038 4 E CB 0.175 29.887 29.700 0.020 0.000 1.051 4 E HN 0.444 nan 8.360 nan 0.000 0.487 5 N N 1.281 119.997 118.700 0.028 0.000 2.405 5 N HA -0.095 4.645 4.740 0.000 0.000 0.175 5 N C 1.647 177.181 175.510 0.041 0.000 1.051 5 N CA 0.560 53.630 53.050 0.033 0.000 0.899 5 N CB 0.651 39.155 38.487 0.029 0.000 1.000 5 N HN 0.048 nan 8.380 nan 0.000 0.451 6 E N 1.271 121.493 120.200 0.037 0.000 2.042 6 E HA -0.001 4.349 4.350 0.000 0.000 0.189 6 E C 2.044 178.676 176.600 0.054 0.000 0.974 6 E CA 0.822 57.247 56.400 0.042 0.000 0.806 6 E CB 0.053 29.771 29.700 0.031 0.000 0.769 6 E HN 0.162 nan 8.360 nan 0.000 0.451 7 R N 0.680 121.209 120.500 0.047 0.000 2.112 7 R HA -0.181 4.159 4.340 0.000 0.000 0.242 7 R C 2.276 178.610 176.300 0.056 0.000 1.137 7 R CA 1.529 57.660 56.100 0.051 0.000 0.944 7 R CB -0.990 29.331 30.300 0.036 0.000 0.857 7 R HN 0.318 nan 8.270 nan 0.000 0.435 8 N N 0.894 119.623 118.700 0.049 0.000 2.133 8 N HA -0.205 4.535 4.740 0.000 0.000 0.193 8 N C 1.839 177.393 175.510 0.073 0.000 1.012 8 N CA 1.701 54.783 53.050 0.052 0.000 0.871 8 N CB -0.150 38.366 38.487 0.049 0.000 1.011 8 N HN 0.294 nan 8.380 nan 0.000 0.435 9 I N -0.567 120.061 120.570 0.096 0.000 2.406 9 I HA -0.117 4.053 4.170 0.000 0.000 0.249 9 I C 2.498 178.707 176.117 0.154 0.000 1.122 9 I CA 0.350 61.739 61.300 0.149 0.000 1.431 9 I CB -0.348 37.752 38.000 0.167 0.000 1.087 9 I HN -0.037 nan 8.210 nan 0.000 0.424 10 S N 0.978 116.771 115.700 0.155 0.000 2.354 10 S HA -0.188 4.282 4.470 0.000 0.000 0.219 10 S C 2.175 176.848 174.600 0.121 0.000 1.035 10 S CA 1.536 59.884 58.200 0.246 0.000 1.037 10 S CB -0.183 63.127 63.200 0.184 0.000 0.956 10 S HN 0.290 nan 8.310 nan 0.000 0.428 11 R N 0.342 120.867 120.500 0.042 0.000 2.159 11 R HA -0.222 4.118 4.340 0.000 0.000 0.249 11 R C 2.308 178.580 176.300 -0.046 0.000 1.136 11 R CA 2.011 58.097 56.100 -0.023 0.000 0.951 11 R CB -0.973 29.321 30.300 -0.009 0.000 0.876 11 R HN 0.384 nan 8.270 nan 0.000 0.440 12 L N 0.112 121.338 121.223 0.006 0.000 2.083 12 L HA -0.161 4.179 4.340 0.000 0.000 0.209 12 L C 2.093 178.890 176.870 -0.121 0.000 1.083 12 L CA 1.673 56.519 54.840 0.009 0.000 0.752 12 L CB -0.455 41.664 42.059 0.100 0.000 0.899 12 L HN 0.332 nan 8.230 nan 0.000 0.433 13 W N 0.552 121.559 121.300 -0.488 0.000 2.443 13 W HA -0.065 4.595 4.660 0.000 0.000 0.296 13 W C 2.431 178.711 176.519 -0.398 0.000 1.202 13 W CA 1.204 58.019 57.345 -0.883 0.000 1.312 13 W CB -0.254 28.594 29.460 -1.019 0.000 1.120 13 W HN -0.012 nan 8.180 nan 0.000 0.536 14 R N 0.412 120.461 120.500 -0.752 0.000 2.081 14 R HA -0.094 4.246 4.340 0.000 0.000 0.235 14 R C 2.313 178.364 176.300 -0.415 0.000 1.131 14 R CA 1.688 57.338 56.100 -0.750 0.000 0.960 14 R CB -1.315 28.673 30.300 -0.519 0.000 0.856 14 R HN 0.277 nan 8.270 nan 0.000 0.436 15 A N 0.737 123.414 122.820 -0.239 0.000 2.015 15 A HA -0.143 4.177 4.320 0.000 0.000 0.219 15 A C 1.852 179.410 177.584 -0.044 0.000 1.163 15 A CA 0.711 52.672 52.037 -0.126 0.000 0.646 15 A CB -0.495 18.483 19.000 -0.037 0.000 0.806 15 A HN 0.329 nan 8.150 nan 0.000 0.448 16 F N 0.868 120.708 119.950 -0.184 0.000 2.259 16 F HA -0.049 4.478 4.527 0.000 0.000 0.298 16 F C 2.150 177.884 175.800 -0.110 0.000 1.088 16 F CA 1.333 59.288 58.000 -0.075 0.000 1.358 16 F CB -0.331 38.564 39.000 -0.176 0.000 1.040 16 F HN 0.265 nan 8.300 nan 0.000 0.505 17 R N -0.189 120.104 120.500 -0.345 0.000 2.096 17 R HA -0.173 4.167 4.340 0.000 0.000 0.240 17 R C 1.975 178.097 176.300 -0.296 0.000 1.139 17 R CA 2.400 58.270 56.100 -0.383 0.000 0.952 17 R CB -0.855 29.169 30.300 -0.460 0.000 0.854 17 R HN 0.257 nan 8.270 nan 0.000 0.436 18 T N 0.372 114.767 114.554 -0.266 0.000 2.746 18 T HA -0.079 4.271 4.350 0.000 0.000 0.267 18 T C 1.820 176.377 174.700 -0.239 0.000 1.039 18 T CA 1.465 63.428 62.100 -0.228 0.000 1.142 18 T CB -0.124 68.618 68.868 -0.210 0.000 0.866 18 T HN 0.085 nan 8.240 nan 0.000 0.444 19 V N 1.654 121.436 119.914 -0.220 0.000 2.469 19 V HA -0.157 3.963 4.120 0.000 0.000 0.251 19 V C 2.549 178.539 176.094 -0.173 0.000 1.064 19 V CA 1.343 63.502 62.300 -0.236 0.000 1.066 19 V CB -0.490 31.294 31.823 -0.066 0.000 0.667 19 V HN 0.357 nan 8.190 nan 0.000 0.461 20 K N 0.216 120.493 120.400 -0.204 0.000 2.025 20 K HA -0.128 4.192 4.320 0.000 0.000 0.207 20 K C 2.107 178.614 176.600 -0.155 0.000 1.049 20 K CA 1.288 57.455 56.287 -0.199 0.000 0.933 20 K CB -0.348 31.922 32.500 -0.383 0.000 0.714 20 K HN 0.559 nan 8.250 nan 0.000 0.438 21 E N 0.802 120.908 120.200 -0.156 0.000 2.097 21 E HA -0.197 4.153 4.350 0.000 0.000 0.196 21 E C 2.013 178.555 176.600 -0.097 0.000 1.000 21 E CA 1.361 57.715 56.400 -0.077 0.000 0.804 21 E CB -0.135 29.543 29.700 -0.038 0.000 0.740 21 E HN 0.220 nan 8.360 nan 0.000 0.454 22 M N 0.552 119.987 119.600 -0.275 0.000 2.086 22 M HA -0.179 4.301 4.480 0.000 0.000 0.261 22 M C 2.209 178.298 176.300 -0.353 0.000 1.067 22 M CA 1.361 56.289 55.300 -0.621 0.000 1.116 22 M CB 0.026 32.027 32.600 -0.998 0.000 1.348 22 M HN 0.006 nan 8.290 nan 0.000 0.407 23 V N 0.992 120.770 119.914 -0.226 0.000 2.287 23 V HA -0.327 3.793 4.120 0.000 0.000 0.248 23 V C 2.403 178.525 176.094 0.047 0.000 1.053 23 V CA 2.322 64.559 62.300 -0.106 0.000 1.027 23 V CB -0.863 30.925 31.823 -0.058 0.000 0.646 23 V HN 0.558 nan 8.190 nan 0.000 0.447 24 K N -0.208 120.190 120.400 -0.003 0.000 2.097 24 K HA -0.211 4.109 4.320 0.000 0.000 0.206 24 K C 1.720 178.339 176.600 0.032 0.000 1.049 24 K CA 1.829 58.125 56.287 0.015 0.000 0.933 24 K CB -0.176 32.300 32.500 -0.040 0.000 0.717 24 K HN 0.535 nan 8.250 nan 0.000 0.442 25 D N 0.284 120.701 120.400 0.029 0.000 2.234 25 D HA -0.084 4.556 4.640 0.000 0.000 0.205 25 D C 1.722 178.058 176.300 0.061 0.000 0.962 25 D CA 0.600 54.644 54.000 0.073 0.000 0.855 25 D CB -0.062 40.837 40.800 0.165 0.000 0.951 25 D HN 0.241 nan 8.370 nan 0.000 0.500 26 R N 0.340 120.864 120.500 0.040 0.000 2.249 26 R HA -0.004 4.336 4.340 0.000 0.000 0.230 26 R C 0.998 177.298 176.300 0.000 0.000 1.121 26 R CA 0.928 57.059 56.100 0.053 0.000 0.997 26 R CB -0.037 30.336 30.300 0.122 0.000 0.867 26 R HN 0.198 nan 8.270 nan 0.000 0.465 27 G N -0.333 108.485 108.800 0.029 0.000 2.455 27 G HA2 -0.205 3.755 3.960 0.000 0.000 0.169 27 G HA3 -0.205 3.755 3.960 0.000 0.000 0.169 27 G C -0.772 174.076 174.900 -0.087 0.000 1.074 27 G CA -0.760 44.324 45.100 -0.027 0.000 0.796 27 G HN 0.204 nan 8.290 nan 0.000 0.489 28 Y N -1.326 118.997 120.300 0.038 0.000 2.570 28 Y HA 0.666 5.216 4.550 0.000 0.000 0.345 28 Y C 0.182 176.122 175.900 0.067 0.000 1.014 28 Y CA -1.423 56.725 58.100 0.080 0.000 1.063 28 Y CB 1.552 40.050 38.460 0.062 0.000 1.272 28 Y HN 0.210 nan 8.280 nan 0.000 0.477 29 F N 4.939 125.000 119.950 0.186 0.000 2.466 29 F HA 0.460 4.987 4.527 0.000 0.000 0.363 29 F C -0.958 174.898 175.800 0.093 0.000 1.109 29 F CA -0.186 57.882 58.000 0.113 0.000 1.161 29 F CB -0.126 38.933 39.000 0.098 0.000 1.117 29 F HN 0.117 nan 8.300 nan 0.000 0.539 30 I N 4.747 125.035 120.570 -0.471 0.000 2.686 30 I HA 0.207 4.377 4.170 0.000 0.000 0.295 30 I C -0.315 175.536 176.117 -0.443 0.000 1.114 30 I CA -0.645 60.477 61.300 -0.296 0.000 1.038 30 I CB 2.064 39.972 38.000 -0.154 0.000 1.238 30 I HN 0.465 nan 8.210 nan 0.000 0.420 31 T N 0.930 115.322 114.554 -0.270 0.000 2.882 31 T HA 0.237 4.587 4.350 0.000 0.000 0.287 31 T C 0.778 175.401 174.700 -0.127 0.000 0.992 31 T CA -0.474 61.512 62.100 -0.189 0.000 1.076 31 T CB 2.159 71.023 68.868 -0.007 0.000 0.961 31 T HN 0.580 nan 8.240 nan 0.000 0.490 32 Q N 1.267 121.007 119.800 -0.100 0.000 2.173 32 Q HA -0.218 4.122 4.340 0.000 0.000 0.208 32 Q C 1.580 177.557 176.000 -0.039 0.000 0.989 32 Q CA 2.266 58.030 55.803 -0.064 0.000 0.872 32 Q CB -0.317 28.396 28.738 -0.042 0.000 0.909 32 Q HN 0.940 nan 8.270 nan 0.000 0.420 33 E N -0.883 119.305 120.200 -0.020 0.000 2.489 33 E HA -0.014 4.336 4.350 0.000 0.000 0.193 33 E C 1.253 177.859 176.600 0.009 0.000 1.057 33 E CA 0.492 56.896 56.400 0.006 0.000 0.866 33 E CB 0.110 29.821 29.700 0.019 0.000 0.916 33 E HN 0.418 nan 8.360 nan 0.000 0.500 34 E N 0.414 120.599 120.200 -0.024 0.000 2.107 34 E HA -0.096 4.254 4.350 0.000 0.000 0.191 34 E C 1.673 178.218 176.600 -0.092 0.000 0.982 34 E CA 0.653 57.022 56.400 -0.052 0.000 0.809 34 E CB 0.201 29.842 29.700 -0.099 0.000 0.756 34 E HN 0.109 nan 8.360 nan 0.000 0.459 35 V N 0.727 120.583 119.914 -0.097 0.000 2.270 35 V HA -0.218 3.902 4.120 0.000 0.000 0.245 35 V C 1.936 178.011 176.094 -0.032 0.000 1.043 35 V CA 1.907 64.142 62.300 -0.109 0.000 1.014 35 V CB -0.273 31.499 31.823 -0.085 0.000 0.645 35 V HN 0.232 nan 8.190 nan 0.000 0.447 36 E N -0.533 119.679 120.200 0.020 0.000 2.482 36 E HA 0.004 4.354 4.350 0.000 0.000 0.196 36 E C 0.744 177.441 176.600 0.162 0.000 1.047 36 E CA -0.304 56.143 56.400 0.079 0.000 0.869 36 E CB 0.027 29.756 29.700 0.050 0.000 0.836 36 E HN 0.379 nan 8.360 nan 0.000 0.520 37 L N 2.808 124.127 121.223 0.159 0.000 3.021 37 L HA -0.141 4.199 4.340 0.000 0.000 0.301 37 L C -2.133 174.937 176.870 0.333 0.000 1.011 37 L CA -0.311 54.667 54.840 0.230 0.000 0.978 37 L CB 0.006 42.240 42.059 0.291 0.000 1.479 37 L HN -0.055 nan 8.230 nan 0.000 0.457 38 P HA -0.129 nan 4.420 nan 0.000 0.271 38 P C 0.557 177.736 177.300 -0.201 0.000 1.233 38 P CA -0.121 63.012 63.100 0.055 0.000 0.795 38 P CB 0.580 32.275 31.700 -0.008 0.000 0.936 39 L N 0.794 121.625 121.223 -0.655 0.000 2.049 39 L HA -0.049 4.291 4.340 0.000 0.000 0.203 39 L C 2.277 178.884 176.870 -0.438 0.000 1.074 39 L CA 1.877 56.002 54.840 -1.191 0.000 0.749 39 L CB -1.237 39.955 42.059 -1.446 0.000 0.907 39 L HN 0.175 nan 8.230 nan 0.000 0.439 40 E N 0.192 120.222 120.200 -0.284 0.000 2.118 40 E HA -0.234 4.116 4.350 0.000 0.000 0.195 40 E C 1.718 178.269 176.600 -0.081 0.000 0.992 40 E CA 1.601 57.918 56.400 -0.140 0.000 0.804 40 E CB -0.219 29.419 29.700 -0.103 0.000 0.741 40 E HN 0.593 nan 8.360 nan 0.000 0.458 41 D N -0.256 120.108 120.400 -0.059 0.000 2.156 41 D HA -0.232 4.408 4.640 0.000 0.000 0.190 41 D C 1.674 177.985 176.300 0.019 0.000 0.998 41 D CA 1.311 55.301 54.000 -0.017 0.000 0.842 41 D CB -0.860 39.955 40.800 0.024 0.000 0.974 41 D HN 0.213 nan 8.370 nan 0.000 0.447 42 F N 1.428 121.367 119.950 -0.020 0.000 2.079 42 F HA -0.344 4.183 4.527 0.000 0.000 0.296 42 F C 2.206 178.033 175.800 0.045 0.000 1.084 42 F CA 2.216 60.274 58.000 0.097 0.000 1.236 42 F CB -0.006 38.964 39.000 -0.051 0.000 0.984 42 F HN -0.106 nan 8.300 nan 0.000 0.488 43 K N -0.314 120.110 120.400 0.039 0.000 2.288 43 K HA -0.027 4.293 4.320 0.000 0.000 0.201 43 K C 1.981 178.530 176.600 -0.085 0.000 1.048 43 K CA 0.687 56.977 56.287 0.006 0.000 0.956 43 K CB -0.199 32.316 32.500 0.024 0.000 0.746 43 K HN 0.382 nan 8.250 nan 0.000 0.461 44 A N 1.719 124.472 122.820 -0.112 0.000 1.833 44 A HA -0.163 4.157 4.320 0.000 0.000 0.215 44 A C 1.865 179.308 177.584 -0.235 0.000 1.275 44 A CA 1.498 53.451 52.037 -0.140 0.000 0.602 44 A CB -0.716 18.213 19.000 -0.119 0.000 0.929 44 A HN 0.294 nan 8.150 nan 0.000 0.462 45 K N -2.090 118.108 120.400 -0.336 0.000 2.374 45 K HA -0.211 4.109 4.320 0.000 0.000 0.202 45 K C 0.268 176.336 176.600 -0.887 0.000 1.044 45 K CA 2.014 57.919 56.287 -0.637 0.000 0.933 45 K CB -0.251 31.806 32.500 -0.738 0.000 0.745 45 K HN 0.694 nan 8.250 nan 0.000 0.474 46 Y N -2.137 117.923 120.300 -0.400 0.000 2.825 46 Y HA 0.220 4.770 4.550 0.000 0.000 0.259 46 Y C -0.418 175.272 175.900 -0.349 0.000 1.113 46 Y CA -1.059 56.765 58.100 -0.460 0.000 1.241 46 Y CB 0.848 38.794 38.460 -0.856 0.000 1.331 46 Y HN -0.018 nan 8.280 nan 0.000 0.570 47 C N 2.706 121.916 119.300 -0.150 0.000 2.379 47 C HA 0.378 4.838 4.460 0.000 0.000 0.323 47 C C 0.204 175.154 174.990 -0.067 0.000 1.262 47 C CA -1.070 57.895 59.018 -0.088 0.000 1.581 47 C CB -0.480 27.220 27.740 -0.067 0.000 2.221 47 C HN 0.645 nan 8.230 nan 0.000 0.497 48 D N 2.879 123.254 120.400 -0.041 0.000 2.278 48 D HA -0.082 4.558 4.640 0.000 0.000 0.234 48 D C 0.004 176.286 176.300 -0.029 0.000 1.344 48 D CA 0.334 54.316 54.000 -0.030 0.000 0.892 48 D CB 0.412 41.203 40.800 -0.015 0.000 1.204 48 D HN 0.408 nan 8.370 nan 0.000 0.489 49 S N -0.290 115.397 115.700 -0.022 0.000 2.642 49 S HA 0.431 4.901 4.470 0.000 0.000 0.309 49 S C 0.334 174.928 174.600 -0.011 0.000 1.125 49 S CA -0.054 58.135 58.200 -0.018 0.000 1.055 49 S CB -0.890 62.298 63.200 -0.019 0.000 1.157 49 S HN 0.569 nan 8.310 nan 0.000 0.513 50 M N 2.527 122.122 119.600 -0.009 0.000 1.559 50 M HA 0.251 4.731 4.480 0.000 0.000 0.296 50 M C 0.686 176.986 176.300 -0.000 0.000 0.839 50 M CA 1.671 56.969 55.300 -0.003 0.000 1.052 50 M CB -0.370 32.230 32.600 0.000 0.000 2.107 50 M HN 0.599 nan 8.290 nan 0.000 0.808 51 G N 1.382 110.182 108.800 0.000 0.000 2.255 51 G HA2 -0.127 3.833 3.960 0.000 0.000 0.196 51 G HA3 -0.127 3.833 3.960 0.000 0.000 0.196 51 G C 0.061 174.973 174.900 0.019 0.000 0.998 51 G CA 0.029 45.133 45.100 0.008 0.000 0.656 51 G HN 0.613 nan 8.290 nan 0.000 0.490 52 R N 1.692 122.201 120.500 0.015 0.000 2.438 52 R HA 0.524 4.864 4.340 0.000 0.000 0.287 52 R C -2.516 173.793 176.300 0.016 0.000 1.077 52 R CA -1.212 54.901 56.100 0.021 0.000 1.034 52 R CB 0.840 31.152 30.300 0.019 0.000 0.993 52 R HN 0.140 nan 8.270 nan 0.000 0.459 53 P HA 0.179 nan 4.420 nan 0.000 0.296 53 P C -1.528 175.772 177.300 -0.001 0.000 1.301 53 P CA -0.699 62.411 63.100 0.018 0.000 0.862 53 P CB 1.574 33.312 31.700 0.064 0.000 1.046 54 Q N 2.693 122.478 119.800 -0.024 0.000 2.430 54 Q HA 0.278 4.618 4.340 0.000 0.000 0.245 54 Q C 0.939 176.915 176.000 -0.039 0.000 1.021 54 Q CA -0.117 55.678 55.803 -0.013 0.000 0.867 54 Q CB 1.197 29.933 28.738 -0.003 0.000 1.210 54 Q HN 0.401 nan 8.270 nan 0.000 0.487 55 R N 1.187 121.672 120.500 -0.025 0.000 2.066 55 R HA -0.111 4.229 4.340 0.000 0.000 0.232 55 R C 1.378 177.687 176.300 0.016 0.000 1.131 55 R CA 0.694 56.767 56.100 -0.044 0.000 0.955 55 R CB 0.108 30.434 30.300 0.042 0.000 0.851 55 R HN 0.327 nan 8.270 nan 0.000 0.432 56 K N 0.820 121.265 120.400 0.074 0.000 2.063 56 K HA -0.289 4.031 4.320 0.000 0.000 0.225 56 K C 1.942 178.615 176.600 0.121 0.000 0.954 56 K CA 2.513 58.867 56.287 0.112 0.000 0.988 56 K CB -0.836 31.712 32.500 0.082 0.000 0.842 56 K HN 0.381 nan 8.250 nan 0.000 0.475 57 M N -1.065 118.583 119.600 0.080 0.000 2.349 57 M HA 0.084 4.564 4.480 0.000 0.000 0.266 57 M C 2.240 178.632 176.300 0.154 0.000 1.076 57 M CA 1.314 56.692 55.300 0.130 0.000 1.126 57 M CB -0.753 31.908 32.600 0.101 0.000 1.392 57 M HN 0.062 nan 8.290 nan 0.000 0.440 58 M N 1.486 121.040 119.600 -0.077 0.000 2.106 58 M HA -0.111 4.369 4.480 0.000 0.000 0.259 58 M C 0.861 177.088 176.300 -0.121 0.000 1.068 58 M CA 0.936 55.899 55.300 -0.561 0.000 1.100 58 M CB -0.711 31.106 32.600 -1.304 0.000 1.351 58 M HN 0.254 nan 8.290 nan 0.000 0.404 59 S N 0.898 116.667 115.700 0.115 0.000 2.537 59 S HA 0.160 4.630 4.470 0.000 0.000 0.280 59 S C -0.319 174.336 174.600 0.092 0.000 1.335 59 S CA 0.203 58.498 58.200 0.157 0.000 1.025 59 S CB -0.019 63.370 63.200 0.315 0.000 0.836 59 S HN 0.363 nan 8.310 nan 0.000 0.523 60 F N -1.303 118.253 119.950 -0.658 0.000 2.890 60 F HA 0.540 5.067 4.527 0.000 0.000 0.326 60 F C -1.290 174.120 175.800 -0.650 0.000 1.143 60 F CA -1.138 56.617 58.000 -0.407 0.000 0.906 60 F CB 0.953 39.927 39.000 -0.042 0.000 1.303 60 F HN 0.643 nan 8.300 nan 0.000 0.447 61 Q N 3.005 122.890 119.800 0.141 0.000 2.496 61 Q HA 0.954 5.294 4.340 0.000 0.000 0.286 61 Q C -2.065 174.064 176.000 0.214 0.000 1.103 61 Q CA -0.866 54.951 55.803 0.023 0.000 0.813 61 Q CB 2.710 31.795 28.738 0.579 0.000 1.444 61 Q HN 1.826 nan 8.270 nan 0.000 0.443 62 A N 1.981 124.837 122.820 0.061 0.000 2.555 62 A HA 0.535 4.855 4.320 0.000 0.000 0.297 62 A C -1.788 175.943 177.584 0.246 0.000 1.060 62 A CA -0.818 51.322 52.037 0.173 0.000 0.710 62 A CB 1.650 20.704 19.000 0.091 0.000 1.282 62 A HN 0.759 nan 8.150 nan 0.000 0.399 63 N N 1.881 120.812 118.700 0.384 0.000 2.319 63 N HA 0.569 5.309 4.740 0.000 0.000 0.305 63 N C -2.648 173.068 175.510 0.343 0.000 1.103 63 N CA -1.327 51.963 53.050 0.399 0.000 0.815 63 N CB 2.247 40.886 38.487 0.253 0.000 1.288 63 N HN 0.308 nan 8.380 nan 0.000 0.493 64 P HA -0.061 nan 4.420 nan 0.000 0.279 64 P C -0.078 177.279 177.300 0.095 0.000 1.343 64 P CA 0.599 63.679 63.100 -0.033 0.000 0.940 64 P CB 0.270 31.954 31.700 -0.026 0.000 1.231 65 T N -6.201 108.398 114.554 0.075 0.000 2.792 65 T HA 0.327 4.677 4.350 0.000 0.000 0.303 65 T C 0.608 175.365 174.700 0.095 0.000 1.310 65 T CA -0.690 61.494 62.100 0.139 0.000 1.007 65 T CB 1.225 70.184 68.868 0.152 0.000 1.335 65 T HN 0.206 nan 8.240 nan 0.000 0.504 66 E N 0.188 120.448 120.200 0.099 0.000 2.106 66 E HA -0.100 4.250 4.350 0.000 0.000 0.192 66 E C 1.804 178.435 176.600 0.051 0.000 0.984 66 E CA 1.257 57.694 56.400 0.061 0.000 0.806 66 E CB 0.041 29.769 29.700 0.046 0.000 0.750 66 E HN 0.742 nan 8.360 nan 0.000 0.458 67 E N 0.015 120.253 120.200 0.063 0.000 2.072 67 E HA -0.135 4.215 4.350 0.000 0.000 0.191 67 E C 2.157 178.780 176.600 0.039 0.000 0.985 67 E CA 1.052 57.478 56.400 0.044 0.000 0.801 67 E CB 0.097 29.826 29.700 0.048 0.000 0.750 67 E HN 0.065 nan 8.360 nan 0.000 0.452 68 S N 1.105 116.849 115.700 0.072 0.000 2.353 68 S HA -0.185 4.285 4.470 0.000 0.000 0.222 68 S C 2.168 176.832 174.600 0.107 0.000 1.035 68 S CA 1.501 59.778 58.200 0.128 0.000 1.025 68 S CB -0.382 62.869 63.200 0.085 0.000 0.902 68 S HN 0.318 nan 8.310 nan 0.000 0.440 69 I N 1.576 122.183 120.570 0.062 0.000 2.493 69 I HA -0.063 4.107 4.170 0.000 0.000 0.254 69 I C 2.426 178.548 176.117 0.009 0.000 1.160 69 I CA 1.154 62.483 61.300 0.048 0.000 1.445 69 I CB -0.764 37.262 38.000 0.044 0.000 1.086 69 I HN 0.285 nan 8.210 nan 0.000 0.433 70 S N 1.762 117.459 115.700 -0.006 0.000 2.383 70 S HA -0.208 4.262 4.470 0.000 0.000 0.229 70 S C 2.027 176.566 174.600 -0.102 0.000 1.030 70 S CA 1.559 59.737 58.200 -0.038 0.000 1.002 70 S CB -0.201 62.983 63.200 -0.028 0.000 0.829 70 S HN 0.581 nan 8.310 nan 0.000 0.467 71 K N -0.655 119.623 120.400 -0.204 0.000 2.244 71 K HA 0.202 4.522 4.320 0.000 0.000 0.200 71 K C -0.477 175.760 176.600 -0.606 0.000 1.052 71 K CA 0.384 56.377 56.287 -0.490 0.000 0.980 71 K CB 0.173 32.140 32.500 -0.888 0.000 0.838 71 K HN 0.437 nan 8.250 nan 0.000 0.481 72 F N 1.388 121.335 119.950 -0.004 0.000 2.359 72 F HA 0.287 4.814 4.527 0.000 0.000 0.370 72 F C -2.171 173.625 175.800 -0.006 0.000 1.077 72 F CA -2.522 55.475 58.000 -0.005 0.000 1.136 72 F CB 1.293 40.286 39.000 -0.011 0.000 1.387 72 F HN -0.110 nan 8.300 nan 0.000 0.468 73 P HA -0.058 nan 4.420 nan 0.000 0.216 73 P C 0.553 177.903 177.300 0.083 0.000 1.156 73 P CA 0.997 64.138 63.100 0.068 0.000 0.855 73 P CB 0.278 31.997 31.700 0.032 0.000 0.786 74 D N -0.379 120.075 120.400 0.091 0.000 2.370 74 D HA -0.033 4.607 4.640 0.000 0.000 0.256 74 D C 0.627 176.981 176.300 0.090 0.000 1.197 74 D CA 0.346 54.397 54.000 0.084 0.000 0.922 74 D CB -0.787 40.057 40.800 0.072 0.000 0.911 74 D HN 0.258 nan 8.370 nan 0.000 0.517 75 M N 1.381 121.039 119.600 0.097 0.000 2.146 75 M HA 0.330 4.810 4.480 0.000 0.000 0.352 75 M C 0.631 176.985 176.300 0.090 0.000 1.343 75 M CA -0.222 55.120 55.300 0.071 0.000 1.115 75 M CB 1.001 33.620 32.600 0.033 0.000 1.657 75 M HN 0.025 nan 8.290 nan 0.000 0.471 76 G N 2.802 111.680 108.800 0.129 0.000 2.582 76 G HA2 0.529 4.489 3.960 0.000 0.000 0.232 76 G HA3 0.529 4.489 3.960 0.000 0.000 0.232 76 G C -0.563 174.482 174.900 0.243 0.000 1.458 76 G CA -0.091 45.113 45.100 0.173 0.000 1.062 76 G HN 0.793 nan 8.290 nan 0.000 0.566 77 S N -2.056 113.816 115.700 0.287 0.000 2.811 77 S HA 0.798 5.268 4.470 0.000 0.000 0.311 77 S C -0.976 173.675 174.600 0.086 0.000 1.152 77 S CA -0.612 57.773 58.200 0.308 0.000 0.864 77 S CB 1.672 65.055 63.200 0.304 0.000 1.226 77 S HN 1.385 nan 8.310 nan 0.000 0.541 78 L N 0.154 121.207 121.223 -0.283 0.000 2.545 78 L HA 0.638 4.978 4.340 0.000 0.000 0.258 78 L C -2.154 174.245 176.870 -0.785 0.000 0.942 78 L CA -0.469 54.056 54.840 -0.524 0.000 0.855 78 L CB 1.982 43.673 42.059 -0.615 0.000 1.374 78 L HN 0.980 nan 8.230 nan 0.000 0.411 79 W N 6.206 126.969 121.300 -0.895 0.000 2.702 79 W HA 0.760 5.420 4.660 0.000 0.000 0.331 79 W C -2.136 174.154 176.519 -0.382 0.000 1.049 79 W CA -0.544 56.367 57.345 -0.724 0.000 1.230 79 W CB 1.994 31.098 29.460 -0.593 0.000 1.408 79 W HN 0.431 nan 8.180 nan 0.000 0.492 80 V N 3.692 122.798 119.914 -1.346 0.000 3.040 80 V HA 0.511 4.631 4.120 0.000 0.000 0.312 80 V C -1.024 174.491 176.094 -0.965 0.000 1.115 80 V CA -0.722 61.011 62.300 -0.944 0.000 0.998 80 V CB 2.169 33.296 31.823 -1.160 0.000 1.042 80 V HN 0.568 nan 8.190 nan 0.000 0.433 81 E N 1.536 121.475 120.200 -0.435 0.000 2.354 81 E HA 0.610 4.960 4.350 0.000 0.000 0.283 81 E C -2.220 174.213 176.600 -0.278 0.000 0.938 81 E CA -0.446 55.911 56.400 -0.071 0.000 0.777 81 E CB 1.553 31.562 29.700 0.515 0.000 1.222 81 E HN 0.319 nan 8.360 nan 0.000 0.423 82 F N 2.074 121.920 119.950 -0.173 0.000 2.523 82 F HA 0.723 5.250 4.527 0.000 0.000 0.329 82 F C -0.101 175.580 175.800 -0.197 0.000 1.061 82 F CA -1.314 56.530 58.000 -0.261 0.000 0.967 82 F CB 1.919 40.807 39.000 -0.185 0.000 1.218 82 F HN 0.590 nan 8.300 nan 0.000 0.480 83 C N 1.721 120.975 119.300 -0.077 0.000 2.609 83 C HA 0.437 4.897 4.460 0.000 0.000 0.313 83 C C 0.960 175.965 174.990 0.025 0.000 1.175 83 C CA -0.537 58.459 59.018 -0.036 0.000 1.434 83 C CB 0.844 28.488 27.740 -0.159 0.000 2.005 83 C HN 0.911 nan 8.230 nan 0.000 0.471 84 D N 1.365 121.806 120.400 0.068 0.000 2.183 84 D HA 0.011 4.651 4.640 0.000 0.000 0.203 84 D C 0.670 177.008 176.300 0.063 0.000 0.969 84 D CA 1.120 55.158 54.000 0.064 0.000 0.842 84 D CB 0.215 41.053 40.800 0.064 0.000 0.957 84 D HN 0.738 nan 8.370 nan 0.000 0.484 85 E N 0.621 120.866 120.200 0.075 0.000 2.257 85 E HA 0.027 4.377 4.350 0.000 0.000 0.278 85 E C -1.487 175.162 176.600 0.081 0.000 1.049 85 E CA -1.528 54.917 56.400 0.075 0.000 0.876 85 E CB 1.711 31.461 29.700 0.083 0.000 1.035 85 E HN 0.074 nan 8.360 nan 0.000 0.419 86 P HA -0.117 nan 4.420 nan 0.000 0.215 86 P C 0.436 177.794 177.300 0.096 0.000 1.157 86 P CA 0.829 63.979 63.100 0.083 0.000 0.863 86 P CB 0.271 32.010 31.700 0.064 0.000 0.787 87 S N -0.118 115.623 115.700 0.069 0.000 2.433 87 S HA 0.379 4.849 4.470 0.000 0.000 0.310 87 S C -0.519 174.106 174.600 0.041 0.000 1.097 87 S CA -0.737 57.490 58.200 0.046 0.000 1.103 87 S CB 0.313 63.531 63.200 0.030 0.000 0.992 87 S HN -0.213 nan 8.310 nan 0.000 0.469 88 V N 5.417 125.344 119.914 0.022 0.000 2.432 88 V HA 0.587 4.707 4.120 0.000 0.000 0.275 88 V C 1.205 177.300 176.094 0.002 0.000 1.043 88 V CA -0.068 62.261 62.300 0.049 0.000 0.925 88 V CB 1.114 33.007 31.823 0.117 0.000 0.985 88 V HN 1.004 nan 8.190 nan 0.000 0.466 89 G N 2.820 111.630 108.800 0.015 0.000 2.522 89 G HA2 0.388 4.349 3.960 0.000 0.000 0.304 89 G HA3 0.388 4.349 3.960 0.000 0.000 0.304 89 G C 1.068 175.963 174.900 -0.009 0.000 1.210 89 G CA -0.221 44.879 45.100 -0.001 0.000 0.960 89 G HN 0.498 nan 8.290 nan 0.000 0.497 90 V N 0.041 119.945 119.914 -0.016 0.000 2.363 90 V HA -0.209 3.911 4.120 0.000 0.000 0.254 90 V C 2.897 178.991 176.094 -0.001 0.000 1.074 90 V CA 2.569 64.859 62.300 -0.017 0.000 1.069 90 V CB -0.311 31.502 31.823 -0.016 0.000 0.659 90 V HN 0.738 nan 8.190 nan 0.000 0.455 91 K N -0.437 119.970 120.400 0.011 0.000 1.985 91 K HA -0.162 4.158 4.320 0.000 0.000 0.210 91 K C 2.139 178.764 176.600 0.040 0.000 1.047 91 K CA 2.213 58.514 56.287 0.022 0.000 0.932 91 K CB -0.765 31.749 32.500 0.024 0.000 0.716 91 K HN 0.696 nan 8.250 nan 0.000 0.439 92 T N 1.356 115.943 114.554 0.056 0.000 2.665 92 T HA -0.233 4.117 4.350 0.000 0.000 0.268 92 T C 1.859 176.625 174.700 0.111 0.000 1.035 92 T CA 1.710 63.872 62.100 0.103 0.000 1.151 92 T CB -0.245 68.702 68.868 0.132 0.000 0.862 92 T HN 0.109 nan 8.240 nan 0.000 0.438 93 M N 1.425 121.038 119.600 0.023 0.000 2.086 93 M HA 0.037 4.517 4.480 0.000 0.000 0.261 93 M C 2.061 178.379 176.300 0.030 0.000 1.067 93 M CA 1.483 56.754 55.300 -0.050 0.000 1.116 93 M CB -0.604 31.922 32.600 -0.123 0.000 1.348 93 M HN 0.045 nan 8.290 nan 0.000 0.407 94 K N -1.227 119.185 120.400 0.020 0.000 2.211 94 K HA -0.123 4.197 4.320 0.000 0.000 0.204 94 K C 1.575 178.190 176.600 0.026 0.000 1.047 94 K CA 1.789 58.085 56.287 0.015 0.000 0.935 94 K CB -0.263 32.241 32.500 0.006 0.000 0.728 94 K HN 0.466 nan 8.250 nan 0.000 0.452 95 T N 0.146 114.739 114.554 0.064 0.000 3.014 95 T HA -0.059 4.291 4.350 0.000 0.000 0.263 95 T C 1.334 176.092 174.700 0.097 0.000 1.078 95 T CA 0.451 62.590 62.100 0.066 0.000 1.135 95 T CB -0.147 68.775 68.868 0.090 0.000 0.895 95 T HN 0.186 nan 8.240 nan 0.000 0.480 96 F N 2.172 122.149 119.950 0.045 0.000 2.149 96 F HA 0.054 4.581 4.527 0.000 0.000 0.294 96 F C 2.092 177.931 175.800 0.066 0.000 1.095 96 F CA 0.585 58.645 58.000 0.101 0.000 1.276 96 F CB -0.513 38.521 39.000 0.058 0.000 1.023 96 F HN -0.115 nan 8.300 nan 0.000 0.480 97 V N 0.508 120.353 119.914 -0.115 0.000 2.626 97 V HA -0.256 3.864 4.120 0.000 0.000 0.252 97 V C 2.232 178.227 176.094 -0.164 0.000 1.067 97 V CA 1.411 63.607 62.300 -0.173 0.000 1.081 97 V CB -0.679 31.113 31.823 -0.051 0.000 0.686 97 V HN 0.289 nan 8.190 nan 0.000 0.468 98 I N -0.325 120.182 120.570 -0.104 0.000 2.333 98 I HA -0.122 4.048 4.170 0.000 0.000 0.246 98 I C 2.372 178.420 176.117 -0.115 0.000 1.106 98 I CA 1.332 62.580 61.300 -0.086 0.000 1.411 98 I CB -1.048 36.925 38.000 -0.046 0.000 1.082 98 I HN 0.354 nan 8.210 nan 0.000 0.420 99 H N 0.763 119.689 119.070 -0.240 0.000 2.319 99 H HA -0.198 4.358 4.556 0.000 0.000 0.297 99 H C 2.132 177.234 175.328 -0.376 0.000 1.097 99 H CA 2.059 57.917 56.048 -0.316 0.000 1.285 99 H CB -0.309 29.249 29.762 -0.340 0.000 1.368 99 H HN 0.223 nan 8.280 nan 0.000 0.495 100 I N 0.396 120.714 120.570 -0.419 0.000 2.133 100 I HA -0.247 3.923 4.170 0.000 0.000 0.238 100 I C 2.797 178.750 176.117 -0.273 0.000 1.074 100 I CA 1.717 62.804 61.300 -0.356 0.000 1.342 100 I CB -0.651 37.172 38.000 -0.295 0.000 1.053 100 I HN 0.377 nan 8.210 nan 0.000 0.404 101 Q N 0.386 120.063 119.800 -0.205 0.000 2.224 101 Q HA -0.312 4.028 4.340 0.000 0.000 0.213 101 Q C 2.016 177.902 176.000 -0.191 0.000 0.998 101 Q CA 2.251 57.962 55.803 -0.154 0.000 0.895 101 Q CB -0.149 28.516 28.738 -0.123 0.000 0.926 101 Q HN 0.518 nan 8.270 nan 0.000 0.417 102 E N -0.889 119.165 120.200 -0.244 0.000 2.250 102 E HA -0.046 4.304 4.350 0.000 0.000 0.192 102 E C 0.583 176.973 176.600 -0.350 0.000 0.986 102 E CA 0.537 56.796 56.400 -0.235 0.000 0.849 102 E CB 0.389 29.986 29.700 -0.172 0.000 0.797 102 E HN 0.363 nan 8.360 nan 0.000 0.482 103 K N 0.834 120.853 120.400 -0.636 0.000 2.500 103 K HA 0.101 4.421 4.320 0.000 0.000 0.206 103 K C 0.019 176.203 176.600 -0.693 0.000 1.034 103 K CA -0.168 55.661 56.287 -0.763 0.000 1.179 103 K CB -0.149 31.818 32.500 -0.890 0.000 0.884 103 K HN 0.059 nan 8.250 nan 0.000 0.493 104 N N 1.168 119.618 118.700 -0.417 0.000 2.727 104 N HA -0.180 4.560 4.740 0.000 0.000 0.251 104 N C -1.367 174.125 175.510 -0.029 0.000 1.040 104 N CA 0.106 53.053 53.050 -0.172 0.000 0.712 104 N CB -1.019 37.403 38.487 -0.109 0.000 0.912 104 N HN 0.264 nan 8.380 nan 0.000 0.545 105 F N 0.729 120.651 119.950 -0.046 0.000 2.411 105 F HA 0.106 4.633 4.527 0.000 0.000 0.350 105 F C 1.714 177.522 175.800 0.012 0.000 1.114 105 F CA -0.621 57.377 58.000 -0.003 0.000 1.135 105 F CB 1.438 40.417 39.000 -0.034 0.000 1.120 105 F HN 0.245 nan 8.300 nan 0.000 0.495 106 Q N 2.153 122.097 119.800 0.239 0.000 2.398 106 Q HA 0.028 4.368 4.340 0.000 0.000 0.204 106 Q C -0.413 175.658 176.000 0.118 0.000 0.932 106 Q CA 0.845 56.734 55.803 0.143 0.000 0.916 106 Q CB 0.473 29.288 28.738 0.128 0.000 1.024 106 Q HN 0.671 nan 8.270 nan 0.000 0.504 107 T N -0.614 114.006 114.554 0.111 0.000 2.893 107 T HA 0.712 5.062 4.350 0.000 0.000 0.293 107 T C -0.513 174.220 174.700 0.055 0.000 1.027 107 T CA -0.536 61.604 62.100 0.067 0.000 0.988 107 T CB 1.843 70.732 68.868 0.035 0.000 1.043 107 T HN 0.192 nan 8.240 nan 0.000 0.461 108 G N 1.308 110.186 108.800 0.131 0.000 2.701 108 G HA2 0.720 4.680 3.960 0.000 0.000 0.300 108 G HA3 0.720 4.680 3.960 0.000 0.000 0.300 108 G C -1.366 173.727 174.900 0.321 0.000 1.410 108 G CA -0.669 44.582 45.100 0.252 0.000 1.014 108 G HN 0.763 nan 8.290 nan 0.000 0.509 109 I N 0.933 121.655 120.570 0.252 0.000 2.569 109 I HA 0.572 4.742 4.170 0.000 0.000 0.296 109 I C -1.343 174.836 176.117 0.103 0.000 1.028 109 I CA -0.903 60.498 61.300 0.168 0.000 1.082 109 I CB 2.458 40.428 38.000 -0.050 0.000 1.264 109 I HN 0.422 nan 8.210 nan 0.000 0.429 110 F N 6.420 126.266 119.950 -0.174 0.000 2.562 110 F HA 0.639 5.166 4.527 0.000 0.000 0.319 110 F C -1.288 174.381 175.800 -0.218 0.000 1.154 110 F CA -0.619 57.130 58.000 -0.418 0.000 0.931 110 F CB 1.388 40.036 39.000 -0.587 0.000 1.198 110 F HN 0.020 nan 8.300 nan 0.000 0.444 111 V N 7.252 126.689 119.914 -0.795 0.000 2.459 111 V HA 0.490 4.610 4.120 0.000 0.000 0.295 111 V C -0.991 174.712 176.094 -0.652 0.000 1.029 111 V CA -0.759 61.168 62.300 -0.621 0.000 0.874 111 V CB 1.208 32.526 31.823 -0.841 0.000 0.985 111 V HN 0.685 nan 8.190 nan 0.000 0.438 112 Y N 1.755 121.820 120.300 -0.392 0.000 2.576 112 Y HA 0.659 5.209 4.550 0.000 0.000 0.346 112 Y C 0.627 176.457 175.900 -0.117 0.000 1.018 112 Y CA -1.116 56.809 58.100 -0.291 0.000 1.050 112 Y CB 1.647 40.026 38.460 -0.135 0.000 1.280 112 Y HN 0.444 nan 8.280 nan 0.000 0.474 113 Q N 0.876 120.737 119.800 0.102 0.000 2.204 113 Q HA 0.046 4.386 4.340 0.000 0.000 0.198 113 Q C 0.473 176.542 176.000 0.115 0.000 0.946 113 Q CA 1.554 57.382 55.803 0.042 0.000 0.859 113 Q CB 0.135 28.905 28.738 0.054 0.000 0.946 113 Q HN 0.873 nan 8.270 nan 0.000 0.474 114 N N -1.242 117.622 118.700 0.274 0.000 2.113 114 N HA 0.017 4.757 4.740 0.000 0.000 0.236 114 N C -0.564 175.116 175.510 0.283 0.000 1.263 114 N CA 0.237 53.425 53.050 0.230 0.000 0.831 114 N CB 0.351 38.906 38.487 0.113 0.000 1.259 114 N HN 0.128 nan 8.380 nan 0.000 0.469 115 N N -0.054 118.766 118.700 0.199 0.000 3.020 115 N HA 0.500 5.240 4.740 0.000 0.000 0.248 115 N C -1.547 173.776 175.510 -0.313 0.000 1.480 115 N CA -0.703 52.321 53.050 -0.042 0.000 0.874 115 N CB 0.843 39.323 38.487 -0.013 0.000 1.433 115 N HN -0.016 nan 8.380 nan 0.000 0.530 116 I N -0.615 119.717 120.570 -0.396 0.000 2.863 116 I HA 0.583 4.753 4.170 0.000 0.000 0.311 116 I C 0.442 176.473 176.117 -0.142 0.000 1.026 116 I CA -0.809 60.323 61.300 -0.280 0.000 1.077 116 I CB 1.509 39.297 38.000 -0.354 0.000 1.262 116 I HN 0.629 nan 8.210 nan 0.000 0.461 117 T N -0.308 114.185 114.554 -0.102 0.000 2.856 117 T HA 0.314 4.664 4.350 0.000 0.000 0.292 117 T C -2.019 172.644 174.700 -0.062 0.000 0.980 117 T CA -1.583 60.479 62.100 -0.064 0.000 1.091 117 T CB 0.914 69.754 68.868 -0.046 0.000 0.936 117 T HN 0.372 nan 8.240 nan 0.000 0.503 118 P HA -0.246 nan 4.420 nan 0.000 0.224 118 P C 1.220 178.495 177.300 -0.042 0.000 1.154 118 P CA 1.731 64.807 63.100 -0.041 0.000 0.868 118 P CB -0.013 31.670 31.700 -0.028 0.000 0.782 119 S N -3.922 111.753 115.700 -0.042 0.000 2.604 119 S HA 0.417 4.887 4.470 0.000 0.000 0.235 119 S C 1.745 176.319 174.600 -0.044 0.000 1.043 119 S CA 0.204 58.381 58.200 -0.037 0.000 0.997 119 S CB -0.345 62.839 63.200 -0.027 0.000 0.956 119 S HN 0.117 nan 8.310 nan 0.000 0.535 120 A N 4.325 127.112 122.820 -0.056 0.000 1.845 120 A HA -0.043 4.277 4.320 0.000 0.000 0.215 120 A C 2.298 179.828 177.584 -0.091 0.000 1.195 120 A CA 1.897 53.889 52.037 -0.076 0.000 0.616 120 A CB -0.938 18.007 19.000 -0.092 0.000 0.832 120 A HN 0.622 nan 8.150 nan 0.000 0.443 121 M N -0.540 119.001 119.600 -0.097 0.000 2.346 121 M HA -0.158 4.322 4.480 0.000 0.000 0.263 121 M C 1.219 177.480 176.300 -0.065 0.000 1.064 121 M CA 2.220 57.462 55.300 -0.096 0.000 1.083 121 M CB -0.719 31.823 32.600 -0.097 0.000 1.399 121 M HN 0.326 nan 8.290 nan 0.000 0.435 122 K N 0.724 121.093 120.400 -0.053 0.000 2.228 122 K HA 0.039 4.359 4.320 0.000 0.000 0.202 122 K C 1.835 178.414 176.600 -0.034 0.000 1.051 122 K CA 0.737 57.002 56.287 -0.037 0.000 0.960 122 K CB -0.190 32.292 32.500 -0.029 0.000 0.743 122 K HN 0.353 nan 8.250 nan 0.000 0.458 123 L N 1.043 122.241 121.223 -0.041 0.000 2.622 123 L HA -0.104 4.236 4.340 0.000 0.000 0.233 123 L C 1.804 178.658 176.870 -0.026 0.000 1.156 123 L CA 0.298 55.118 54.840 -0.034 0.000 0.866 123 L CB -0.054 41.982 42.059 -0.037 0.000 0.980 123 L HN -0.077 nan 8.230 nan 0.000 0.448 124 V N 0.005 119.902 119.914 -0.028 0.000 2.231 124 V HA -0.036 4.084 4.120 0.000 0.000 0.240 124 V C -1.578 174.515 176.094 -0.001 0.000 1.039 124 V CA 0.898 63.190 62.300 -0.013 0.000 0.998 124 V CB -1.171 30.638 31.823 -0.022 0.000 0.639 124 V HN 0.320 nan 8.190 nan 0.000 0.451 125 P HA 0.236 nan 4.420 nan 0.000 0.287 125 P C -0.109 177.188 177.300 -0.005 0.000 1.307 125 P CA 0.724 63.823 63.100 -0.002 0.000 0.777 125 P CB 1.740 33.437 31.700 -0.005 0.000 0.883 126 S N 2.706 118.403 115.700 -0.004 0.000 2.079 126 S HA 0.124 4.594 4.470 0.000 0.000 0.237 126 S C 0.442 175.035 174.600 -0.012 0.000 0.900 126 S CA -0.056 58.138 58.200 -0.009 0.000 1.599 126 S CB -0.486 62.706 63.200 -0.012 0.000 1.167 126 S HN 0.462 nan 8.310 nan 0.000 0.551 127 I N -0.432 120.133 120.570 -0.008 0.000 3.511 127 I HA 0.424 4.594 4.170 0.000 0.000 0.321 127 I C -2.705 173.410 176.117 -0.005 0.000 1.459 127 I CA -1.371 59.922 61.300 -0.012 0.000 0.946 127 I CB 0.340 38.326 38.000 -0.022 0.000 1.655 127 I HN -0.111 nan 8.210 nan 0.000 0.645 128 P HA -0.026 nan 4.420 nan 0.000 0.257 128 P C -1.513 175.792 177.300 0.008 0.000 1.144 128 P CA 0.113 63.218 63.100 0.008 0.000 0.761 128 P CB 0.057 31.761 31.700 0.007 0.000 0.734 129 P HA 0.127 nan 4.420 nan 0.000 0.238 129 P C 0.125 177.442 177.300 0.030 0.000 1.183 129 P CA 0.312 63.426 63.100 0.023 0.000 0.813 129 P CB 0.482 32.200 31.700 0.030 0.000 0.944 130 A N 1.258 124.096 122.820 0.030 0.000 2.488 130 A HA 0.441 4.761 4.320 0.000 0.000 0.249 130 A C 0.632 178.240 177.584 0.040 0.000 1.083 130 A CA 0.315 52.378 52.037 0.044 0.000 0.768 130 A CB -0.429 18.596 19.000 0.041 0.000 1.017 130 A HN 0.370 nan 8.150 nan 0.000 0.496 131 T N 0.072 114.658 114.554 0.054 0.000 2.940 131 T HA 0.734 5.084 4.350 0.000 0.000 0.288 131 T C -0.386 174.362 174.700 0.081 0.000 1.033 131 T CA -0.776 61.357 62.100 0.054 0.000 1.033 131 T CB 1.124 70.018 68.868 0.044 0.000 1.079 131 T HN 0.351 nan 8.240 nan 0.000 0.496 132 I N 1.742 122.364 120.570 0.086 0.000 2.466 132 I HA 0.418 4.588 4.170 0.000 0.000 0.289 132 I C -0.276 175.903 176.117 0.103 0.000 1.026 132 I CA -0.724 60.658 61.300 0.137 0.000 1.078 132 I CB 1.793 39.874 38.000 0.135 0.000 1.249 132 I HN 0.857 nan 8.210 nan 0.000 0.429 133 E N 3.597 123.879 120.200 0.137 0.000 2.199 133 E HA 0.512 4.862 4.350 0.000 0.000 0.269 133 E C -0.372 176.274 176.600 0.075 0.000 0.899 133 E CA -0.746 55.691 56.400 0.061 0.000 0.772 133 E CB 2.590 32.349 29.700 0.098 0.000 1.155 133 E HN 0.606 nan 8.360 nan 0.000 0.408 134 T N -0.116 114.397 114.554 -0.069 0.000 2.823 134 T HA 0.646 4.996 4.350 0.000 0.000 0.279 134 T C -0.866 173.656 174.700 -0.296 0.000 0.998 134 T CA -0.617 61.509 62.100 0.043 0.000 0.994 134 T CB 0.349 69.322 68.868 0.175 0.000 0.960 134 T HN 0.246 nan 8.240 nan 0.000 0.448 135 F N 2.457 122.428 119.950 0.034 0.000 2.518 135 F HA 0.447 4.974 4.527 0.000 0.000 0.323 135 F C 0.645 176.088 175.800 -0.595 0.000 1.129 135 F CA -1.234 56.665 58.000 -0.168 0.000 0.920 135 F CB 1.741 40.603 39.000 -0.229 0.000 1.160 135 F HN 0.599 nan 8.300 nan 0.000 0.440 136 N N 2.047 120.375 118.700 -0.619 0.000 2.416 136 N HA -0.035 4.705 4.740 0.000 0.000 0.246 136 N C 0.936 176.206 175.510 -0.399 0.000 1.260 136 N CA 0.429 52.959 53.050 -0.866 0.000 0.897 136 N CB 0.960 39.229 38.487 -0.363 0.000 1.110 136 N HN 0.832 nan 8.380 nan 0.000 0.439 137 E N 1.880 121.868 120.200 -0.353 0.000 2.046 137 E HA -0.072 4.278 4.350 0.000 0.000 0.190 137 E C 1.714 178.242 176.600 -0.120 0.000 0.982 137 E CA 1.193 57.485 56.400 -0.180 0.000 0.800 137 E CB -0.154 29.480 29.700 -0.110 0.000 0.756 137 E HN 0.729 nan 8.360 nan 0.000 0.449 138 A N 1.055 123.807 122.820 -0.113 0.000 1.948 138 A HA -0.199 4.121 4.320 0.000 0.000 0.220 138 A C 2.302 179.850 177.584 -0.060 0.000 1.177 138 A CA 1.825 53.819 52.037 -0.072 0.000 0.636 138 A CB -0.744 18.222 19.000 -0.056 0.000 0.815 138 A HN 0.339 nan 8.150 nan 0.000 0.449 139 A N -0.930 121.858 122.820 -0.055 0.000 2.121 139 A HA 0.162 4.482 4.320 0.000 0.000 0.218 139 A C 1.854 179.431 177.584 -0.011 0.000 1.154 139 A CA 1.140 53.168 52.037 -0.015 0.000 0.679 139 A CB -0.390 18.632 19.000 0.037 0.000 0.795 139 A HN 0.482 nan 8.150 nan 0.000 0.458 140 L N -0.960 120.233 121.223 -0.051 0.000 2.585 140 L HA 0.043 4.383 4.340 0.000 0.000 0.226 140 L C 1.863 178.662 176.870 -0.117 0.000 1.113 140 L CA -0.079 54.704 54.840 -0.095 0.000 0.876 140 L CB 0.196 42.172 42.059 -0.139 0.000 1.072 140 L HN 0.167 nan 8.230 nan 0.000 0.468 141 V N -0.441 119.411 119.914 -0.103 0.000 2.515 141 V HA -0.114 4.006 4.120 0.000 0.000 0.250 141 V C 1.002 177.005 176.094 -0.152 0.000 1.058 141 V CA 0.911 63.133 62.300 -0.129 0.000 1.064 141 V CB 0.054 31.818 31.823 -0.099 0.000 0.675 141 V HN 0.080 nan 8.190 nan 0.000 0.461 142 V N 0.707 120.549 119.914 -0.120 0.000 2.513 142 V HA 0.356 4.476 4.120 0.000 0.000 0.299 142 V C -0.054 175.953 176.094 -0.145 0.000 1.035 142 V CA -0.834 61.389 62.300 -0.128 0.000 0.889 142 V CB 1.781 33.558 31.823 -0.077 0.000 0.988 142 V HN 0.363 nan 8.190 nan 0.000 0.440 143 N N 4.040 122.602 118.700 -0.230 0.000 2.402 143 N HA 0.132 4.872 4.740 0.000 0.000 0.259 143 N C 1.043 176.406 175.510 -0.245 0.000 1.167 143 N CA -0.138 52.722 53.050 -0.315 0.000 0.949 143 N CB 0.796 38.885 38.487 -0.663 0.000 1.212 143 N HN 0.765 nan 8.380 nan 0.000 0.493 144 I N 1.211 121.672 120.570 -0.181 0.000 2.676 144 I HA -0.082 4.088 4.170 0.000 0.000 0.259 144 I C 1.496 177.511 176.117 -0.171 0.000 1.194 144 I CA 1.002 62.218 61.300 -0.140 0.000 1.473 144 I CB -0.508 37.404 38.000 -0.146 0.000 1.096 144 I HN 0.356 nan 8.210 nan 0.000 0.443 145 T N -2.447 111.905 114.554 -0.337 0.000 3.163 145 T HA -0.057 4.293 4.350 0.000 0.000 0.260 145 T C 1.203 175.932 174.700 0.047 0.000 1.156 145 T CA 0.753 62.705 62.100 -0.247 0.000 1.072 145 T CB -0.703 67.880 68.868 -0.475 0.000 0.937 145 T HN 0.464 nan 8.240 nan 0.000 0.528 146 H N -0.024 119.005 119.070 -0.068 0.000 2.526 146 H HA 0.325 4.881 4.556 0.000 0.000 0.274 146 H C 0.349 175.693 175.328 0.028 0.000 0.999 146 H CA -0.847 55.188 56.048 -0.022 0.000 1.157 146 H CB -0.569 29.172 29.762 -0.034 0.000 1.407 146 H HN 0.708 nan 8.280 nan 0.000 0.568 147 H N 0.818 119.915 119.070 0.045 0.000 2.511 147 H HA 0.066 4.622 4.556 0.000 0.000 0.346 147 H C 1.299 176.631 175.328 0.005 0.000 1.128 147 H CA -0.254 55.802 56.048 0.014 0.000 1.342 147 H CB 1.236 30.991 29.762 -0.012 0.000 1.470 147 H HN 0.360 nan 8.280 nan 0.000 0.546 148 E N 3.445 123.652 120.200 0.011 0.000 2.265 148 E HA -0.153 4.197 4.350 0.000 0.000 0.196 148 E C 0.829 177.522 176.600 0.155 0.000 0.996 148 E CA 0.673 57.097 56.400 0.040 0.000 0.832 148 E CB 0.112 29.779 29.700 -0.055 0.000 0.756 148 E HN 0.410 nan 8.360 nan 0.000 0.491 149 L N 1.217 122.678 121.223 0.398 0.000 2.592 149 L HA 0.171 4.511 4.340 0.000 0.000 0.227 149 L C 0.179 177.111 176.870 0.104 0.000 1.127 149 L CA 0.054 55.007 54.840 0.188 0.000 0.884 149 L CB 0.670 42.832 42.059 0.172 0.000 1.065 149 L HN -0.026 nan 8.230 nan 0.000 0.457 150 V N 3.001 122.984 119.914 0.115 0.000 2.333 150 V HA 0.332 4.452 4.120 0.000 0.000 0.274 150 V C -1.697 174.440 176.094 0.072 0.000 1.028 150 V CA -1.182 61.158 62.300 0.067 0.000 0.851 150 V CB 1.254 33.098 31.823 0.034 0.000 1.000 150 V HN 0.149 nan 8.190 nan 0.000 0.456 151 P HA 0.292 nan 4.420 nan 0.000 0.282 151 P C -0.708 176.629 177.300 0.063 0.000 1.287 151 P CA -0.926 62.177 63.100 0.004 0.000 0.792 151 P CB 1.077 32.730 31.700 -0.077 0.000 1.163 152 K N 0.592 121.008 120.400 0.028 0.000 2.338 152 K HA 0.137 4.457 4.320 0.000 0.000 0.290 152 K C -0.504 176.159 176.600 0.104 0.000 1.069 152 K CA -0.035 56.299 56.287 0.078 0.000 0.941 152 K CB -0.382 32.137 32.500 0.033 0.000 1.023 152 K HN 0.467 nan 8.250 nan 0.000 0.477 153 H N 2.805 121.871 119.070 -0.008 0.000 2.458 153 H HA 0.414 4.970 4.556 0.000 0.000 0.330 153 H C -0.841 174.505 175.328 0.030 0.000 1.111 153 H CA -0.445 55.603 56.048 0.000 0.000 1.245 153 H CB 0.968 30.731 29.762 0.001 0.000 1.456 153 H HN 0.349 nan 8.280 nan 0.000 0.488 154 I N 1.978 122.642 120.570 0.157 0.000 2.478 154 I HA 0.214 4.384 4.170 0.000 0.000 0.287 154 I C -0.176 176.030 176.117 0.148 0.000 1.042 154 I CA -0.497 60.883 61.300 0.133 0.000 1.067 154 I CB 1.608 39.675 38.000 0.111 0.000 1.233 154 I HN 0.427 nan 8.210 nan 0.000 0.431 155 R N 6.334 126.920 120.500 0.143 0.000 2.389 155 R HA 0.488 4.828 4.340 0.000 0.000 0.295 155 R C -0.955 175.502 176.300 0.262 0.000 1.075 155 R CA -0.445 55.740 56.100 0.143 0.000 1.005 155 R CB 0.553 30.863 30.300 0.018 0.000 0.987 155 R HN 0.597 nan 8.270 nan 0.000 0.452 156 L N 4.322 125.685 121.223 0.234 0.000 2.360 156 L HA 0.137 4.477 4.340 0.000 0.000 0.276 156 L C 0.896 177.977 176.870 0.352 0.000 1.121 156 L CA -0.368 54.621 54.840 0.249 0.000 0.845 156 L CB 1.175 43.332 42.059 0.164 0.000 1.143 156 L HN 0.823 nan 8.230 nan 0.000 0.452 157 S N 1.370 117.258 115.700 0.313 0.000 2.549 157 S HA -0.101 4.369 4.470 0.000 0.000 0.278 157 S C 1.307 175.982 174.600 0.125 0.000 1.344 157 S CA 0.072 58.361 58.200 0.148 0.000 1.025 157 S CB 0.953 64.014 63.200 -0.232 0.000 0.851 157 S HN 0.787 nan 8.310 nan 0.000 0.530 158 S N 0.565 116.331 115.700 0.110 0.000 2.515 158 S HA -0.086 4.384 4.470 0.000 0.000 0.231 158 S C 1.248 175.868 174.600 0.033 0.000 0.987 158 S CA 0.973 59.220 58.200 0.079 0.000 0.936 158 S CB -0.542 62.707 63.200 0.082 0.000 0.766 158 S HN 0.760 nan 8.310 nan 0.000 0.528 159 D N 1.522 121.925 120.400 0.006 0.000 2.091 159 D HA -0.052 4.588 4.640 0.000 0.000 0.199 159 D C 1.994 178.291 176.300 -0.005 0.000 0.980 159 D CA 1.152 55.146 54.000 -0.009 0.000 0.831 159 D CB -0.324 40.456 40.800 -0.034 0.000 0.987 159 D HN 0.599 nan 8.370 nan 0.000 0.460 160 E N 0.492 120.690 120.200 -0.003 0.000 2.065 160 E HA -0.231 4.119 4.350 0.000 0.000 0.201 160 E C 2.054 178.661 176.600 0.011 0.000 1.016 160 E CA 1.042 57.448 56.400 0.010 0.000 0.818 160 E CB 0.063 29.780 29.700 0.030 0.000 0.749 160 E HN -0.012 nan 8.360 nan 0.000 0.453 161 K N 1.126 121.542 120.400 0.026 0.000 2.020 161 K HA -0.183 4.137 4.320 0.000 0.000 0.212 161 K C 2.042 178.642 176.600 0.000 0.000 1.050 161 K CA 1.466 57.762 56.287 0.015 0.000 0.929 161 K CB -0.276 32.250 32.500 0.043 0.000 0.714 161 K HN 0.041 nan 8.250 nan 0.000 0.443 162 R N 0.290 120.793 120.500 0.005 0.000 2.091 162 R HA -0.179 4.161 4.340 0.000 0.000 0.238 162 R C 2.338 178.632 176.300 -0.011 0.000 1.136 162 R CA 1.871 57.971 56.100 -0.001 0.000 0.959 162 R CB -0.213 30.087 30.300 0.001 0.000 0.856 162 R HN 0.239 nan 8.270 nan 0.000 0.437 163 E N 0.672 120.863 120.200 -0.015 0.000 2.047 163 E HA -0.160 4.190 4.350 0.000 0.000 0.191 163 E C 1.753 178.335 176.600 -0.030 0.000 0.987 163 E CA 0.768 57.154 56.400 -0.024 0.000 0.799 163 E CB -0.212 29.475 29.700 -0.021 0.000 0.752 163 E HN 0.120 nan 8.360 nan 0.000 0.449 164 L N 0.386 121.589 121.223 -0.033 0.000 1.990 164 L HA -0.177 4.163 4.340 0.000 0.000 0.213 164 L C 2.095 178.974 176.870 0.014 0.000 1.072 164 L CA 1.866 56.683 54.840 -0.039 0.000 0.755 164 L CB -0.623 41.346 42.059 -0.150 0.000 0.889 164 L HN 0.283 nan 8.230 nan 0.000 0.432 165 L N -0.783 120.436 121.223 -0.007 0.000 2.141 165 L HA -0.197 4.143 4.340 0.000 0.000 0.209 165 L C 2.634 179.512 176.870 0.013 0.000 1.094 165 L CA 1.459 56.309 54.840 0.018 0.000 0.763 165 L CB -0.663 41.400 42.059 0.007 0.000 0.908 165 L HN 0.330 nan 8.230 nan 0.000 0.437 166 K N -0.028 120.365 120.400 -0.012 0.000 2.031 166 K HA -0.116 4.204 4.320 0.000 0.000 0.205 166 K C 2.288 178.853 176.600 -0.058 0.000 1.049 166 K CA 0.820 57.091 56.287 -0.026 0.000 0.939 166 K CB 0.147 32.627 32.500 -0.032 0.000 0.717 166 K HN 0.043 nan 8.250 nan 0.000 0.438 167 R N -0.264 120.173 120.500 -0.105 0.000 2.193 167 R HA -0.109 4.231 4.340 0.000 0.000 0.229 167 R C 1.381 177.457 176.300 -0.374 0.000 1.110 167 R CA 1.170 57.133 56.100 -0.228 0.000 0.988 167 R CB -0.501 29.624 30.300 -0.292 0.000 0.871 167 R HN 0.409 nan 8.270 nan 0.000 0.458 168 Y N -0.023 120.252 120.300 -0.042 0.000 2.458 168 Y HA 0.218 4.768 4.550 0.000 0.000 0.256 168 Y C 0.201 176.089 175.900 -0.021 0.000 1.159 168 Y CA -0.389 57.692 58.100 -0.031 0.000 1.261 168 Y CB 0.266 38.700 38.460 -0.043 0.000 1.119 168 Y HN -0.126 nan 8.280 nan 0.000 0.524 169 R N 0.892 121.418 120.500 0.043 0.000 3.188 169 R HA -0.192 4.148 4.340 0.000 0.000 0.247 169 R C -1.180 175.156 176.300 0.059 0.000 0.918 169 R CA 0.280 56.402 56.100 0.036 0.000 0.629 169 R CB -2.463 27.848 30.300 0.020 0.000 1.087 169 R HN 0.302 nan 8.270 nan 0.000 0.462 170 L N 0.495 121.758 121.223 0.067 0.000 2.334 170 L HA 0.444 4.784 4.340 0.000 0.000 0.270 170 L C 0.622 177.509 176.870 0.029 0.000 1.018 170 L CA -1.149 53.721 54.840 0.050 0.000 0.811 170 L CB 1.425 43.511 42.059 0.046 0.000 1.271 170 L HN 0.070 nan 8.230 nan 0.000 0.443 171 K N 0.497 120.910 120.400 0.023 0.000 2.168 171 K HA 0.137 4.457 4.320 0.000 0.000 0.258 171 K C 0.677 177.285 176.600 0.014 0.000 1.010 171 K CA -0.487 55.810 56.287 0.017 0.000 0.929 171 K CB 0.932 33.441 32.500 0.015 0.000 0.998 171 K HN 0.466 nan 8.250 nan 0.000 0.479 172 E N 0.580 120.788 120.200 0.013 0.000 2.118 172 E HA -0.209 4.141 4.350 0.000 0.000 0.195 172 E C 1.675 178.283 176.600 0.013 0.000 0.992 172 E CA 1.805 58.213 56.400 0.013 0.000 0.804 172 E CB -0.047 29.662 29.700 0.015 0.000 0.741 172 E HN 0.667 nan 8.360 nan 0.000 0.458 173 S N 0.403 116.111 115.700 0.013 0.000 2.555 173 S HA -0.101 4.369 4.470 0.000 0.000 0.230 173 S C 1.568 176.175 174.600 0.012 0.000 0.978 173 S CA 0.500 58.708 58.200 0.013 0.000 0.934 173 S CB -0.004 63.203 63.200 0.012 0.000 0.766 173 S HN 0.209 nan 8.310 nan 0.000 0.533 174 Q N 0.333 120.140 119.800 0.012 0.000 2.365 174 Q HA 0.376 4.716 4.340 0.000 0.000 0.203 174 Q C -0.187 175.816 176.000 0.005 0.000 0.929 174 Q CA 0.017 55.826 55.803 0.010 0.000 0.948 174 Q CB 0.072 28.819 28.738 0.014 0.000 1.043 174 Q HN 0.557 nan 8.270 nan 0.000 0.505 175 L N 1.091 122.317 121.223 0.006 0.000 2.344 175 L HA 0.428 4.768 4.340 0.000 0.000 0.272 175 L C -2.168 174.712 176.870 0.016 0.000 1.035 175 L CA -2.345 52.498 54.840 0.005 0.000 0.807 175 L CB 1.101 43.166 42.059 0.009 0.000 1.237 175 L HN -0.113 nan 8.230 nan 0.000 0.442 176 P HA 0.204 nan 4.420 nan 0.000 0.272 176 P C -1.159 176.161 177.300 0.032 0.000 1.230 176 P CA -0.208 62.907 63.100 0.025 0.000 0.788 176 P CB 0.546 32.263 31.700 0.028 0.000 0.949 177 R N 1.132 121.649 120.500 0.029 0.000 2.787 177 R HA 0.783 5.123 4.340 0.000 0.000 0.271 177 R C -0.540 175.782 176.300 0.037 0.000 0.993 177 R CA -0.997 55.122 56.100 0.032 0.000 0.993 177 R CB 1.772 32.087 30.300 0.024 0.000 1.155 177 R HN 0.458 nan 8.270 nan 0.000 0.486 178 I N 1.274 121.869 120.570 0.042 0.000 2.569 178 I HA 0.171 4.341 4.170 0.000 0.000 0.290 178 I C -0.670 175.466 176.117 0.033 0.000 1.088 178 I CA -0.758 60.571 61.300 0.048 0.000 1.047 178 I CB 2.026 40.072 38.000 0.077 0.000 1.237 178 I HN 0.511 nan 8.210 nan 0.000 0.421 179 Q N 5.925 125.739 119.800 0.023 0.000 2.382 179 Q HA 0.222 4.562 4.340 0.000 0.000 0.229 179 Q C 0.570 176.577 176.000 0.012 0.000 1.006 179 Q CA -0.391 55.421 55.803 0.015 0.000 0.916 179 Q CB 1.130 29.873 28.738 0.008 0.000 1.235 179 Q HN 0.700 nan 8.270 nan 0.000 0.512 180 R N 0.719 121.223 120.500 0.006 0.000 2.081 180 R HA -0.095 4.245 4.340 0.000 0.000 0.235 180 R C 1.253 177.549 176.300 -0.006 0.000 1.131 180 R CA 1.625 57.726 56.100 0.003 0.000 0.960 180 R CB -0.107 30.193 30.300 -0.001 0.000 0.856 180 R HN 0.681 nan 8.270 nan 0.000 0.436 181 A N 0.663 123.477 122.820 -0.010 0.000 2.462 181 A HA 0.057 4.377 4.320 0.000 0.000 0.261 181 A C -0.251 177.324 177.584 -0.015 0.000 1.323 181 A CA -0.410 51.615 52.037 -0.020 0.000 0.913 181 A CB -0.221 18.764 19.000 -0.026 0.000 1.028 181 A HN 0.359 nan 8.150 nan 0.000 0.511 182 D N 0.550 120.946 120.400 -0.007 0.000 2.472 182 D HA 0.013 4.653 4.640 0.000 0.000 0.237 182 D C -1.578 174.715 176.300 -0.013 0.000 1.141 182 D CA -1.001 52.995 54.000 -0.007 0.000 0.875 182 D CB 1.155 41.956 40.800 0.001 0.000 1.192 182 D HN 0.017 nan 8.370 nan 0.000 0.450 183 P HA -0.142 nan 4.420 nan 0.000 0.217 183 P C 1.200 178.487 177.300 -0.022 0.000 1.148 183 P CA 0.637 63.728 63.100 -0.015 0.000 0.828 183 P CB 0.363 32.039 31.700 -0.039 0.000 0.783 184 V N -1.147 118.714 119.914 -0.089 0.000 3.125 184 V HA 0.044 4.164 4.120 0.000 0.000 0.249 184 V C 2.249 178.288 176.094 -0.093 0.000 1.113 184 V CA 1.409 63.591 62.300 -0.196 0.000 1.106 184 V CB -1.202 30.286 31.823 -0.557 0.000 0.768 184 V HN 0.047 nan 8.190 nan 0.000 0.468 185 A N 0.203 122.990 122.820 -0.055 0.000 1.930 185 A HA -0.113 4.207 4.320 0.000 0.000 0.217 185 A C 2.164 179.776 177.584 0.048 0.000 1.175 185 A CA 1.510 53.544 52.037 -0.006 0.000 0.627 185 A CB -0.432 18.571 19.000 0.004 0.000 0.815 185 A HN 0.477 nan 8.150 nan 0.000 0.443 186 L N -2.213 119.050 121.223 0.066 0.000 2.046 186 L HA -0.206 4.134 4.340 0.000 0.000 0.208 186 L C 2.570 179.586 176.870 0.243 0.000 1.077 186 L CA 1.872 56.778 54.840 0.110 0.000 0.747 186 L CB -0.679 41.430 42.059 0.084 0.000 0.896 186 L HN 0.611 nan 8.230 nan 0.000 0.432 187 Y N 0.405 120.756 120.300 0.085 0.000 2.256 187 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 187 Y C 2.061 177.959 175.900 -0.002 0.000 1.155 187 Y CA 1.328 59.453 58.100 0.041 0.000 1.203 187 Y CB 0.138 38.576 38.460 -0.038 0.000 0.980 187 Y HN 0.075 nan 8.280 nan 0.000 0.530 188 L N -0.447 120.897 121.223 0.202 0.000 2.607 188 L HA 0.245 4.585 4.340 0.000 0.000 0.228 188 L C 1.414 178.303 176.870 0.031 0.000 1.123 188 L CA 0.389 55.287 54.840 0.096 0.000 0.890 188 L CB -0.409 41.701 42.059 0.084 0.000 1.103 188 L HN 0.387 nan 8.230 nan 0.000 0.468 189 G N 1.692 110.524 108.800 0.053 0.000 2.390 189 G HA2 -0.286 3.674 3.960 0.000 0.000 0.299 189 G HA3 -0.286 3.674 3.960 0.000 0.000 0.299 189 G C 0.319 175.230 174.900 0.018 0.000 1.002 189 G CA 0.144 45.270 45.100 0.043 0.000 0.979 189 G HN 0.274 nan 8.290 nan 0.000 0.513 190 L N -0.985 120.249 121.223 0.018 0.000 2.452 190 L HA 0.371 4.711 4.340 0.000 0.000 0.267 190 L C 0.980 177.857 176.870 0.012 0.000 1.188 190 L CA 0.148 54.994 54.840 0.009 0.000 0.821 190 L CB 0.528 42.599 42.059 0.020 0.000 1.102 190 L HN 0.147 nan 8.230 nan 0.000 0.470 191 K N 1.791 122.198 120.400 0.012 0.000 2.267 191 K HA 0.358 4.678 4.320 0.000 0.000 0.246 191 K C -0.427 176.185 176.600 0.019 0.000 0.954 191 K CA -0.995 55.301 56.287 0.015 0.000 0.824 191 K CB 2.217 34.726 32.500 0.014 0.000 1.167 191 K HN 0.497 nan 8.250 nan 0.000 0.431 192 R N 0.302 120.813 120.500 0.018 0.000 2.678 192 R HA -0.109 4.231 4.340 0.000 0.000 0.264 192 R C 0.598 176.913 176.300 0.025 0.000 0.995 192 R CA 1.940 58.052 56.100 0.020 0.000 1.098 192 R CB -0.174 30.136 30.300 0.016 0.000 0.949 192 R HN 0.910 nan 8.270 nan 0.000 0.422 193 G N 2.095 110.911 108.800 0.028 0.000 2.234 193 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 193 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 193 G C -0.193 174.731 174.900 0.040 0.000 0.987 193 G CA 0.490 45.608 45.100 0.031 0.000 0.625 193 G HN 0.707 nan 8.290 nan 0.000 0.532 194 E N -0.021 120.205 120.200 0.042 0.000 2.354 194 E HA 0.463 4.813 4.350 0.000 0.000 0.269 194 E C -0.214 176.426 176.600 0.066 0.000 1.036 194 E CA -0.321 56.112 56.400 0.055 0.000 0.876 194 E CB 2.017 31.743 29.700 0.044 0.000 1.009 194 E HN 0.099 nan 8.360 nan 0.000 0.416 195 V N 3.750 123.715 119.914 0.085 0.000 2.417 195 V HA 0.201 4.321 4.120 0.000 0.000 0.291 195 V C -0.076 176.096 176.094 0.130 0.000 1.024 195 V CA -0.675 61.685 62.300 0.101 0.000 0.861 195 V CB 1.540 33.418 31.823 0.091 0.000 0.985 195 V HN 0.439 nan 8.190 nan 0.000 0.436 196 V N 2.659 122.656 119.914 0.138 0.000 2.612 196 V HA 0.647 4.767 4.120 0.000 0.000 0.301 196 V C -0.246 175.929 176.094 0.136 0.000 1.046 196 V CA -1.077 61.312 62.300 0.148 0.000 0.946 196 V CB 1.474 33.402 31.823 0.175 0.000 1.003 196 V HN 0.851 nan 8.190 nan 0.000 0.459 197 K N 2.463 122.922 120.400 0.098 0.000 2.206 197 K HA 0.729 5.049 4.320 0.000 0.000 0.264 197 K C -1.601 174.926 176.600 -0.122 0.000 0.967 197 K CA -0.738 55.529 56.287 -0.035 0.000 0.844 197 K CB 1.531 34.049 32.500 0.030 0.000 1.099 197 K HN 0.710 nan 8.250 nan 0.000 0.441 198 I N 5.354 125.754 120.570 -0.284 0.000 2.389 198 I HA 0.338 4.508 4.170 0.000 0.000 0.288 198 I C -0.694 175.265 176.117 -0.263 0.000 0.999 198 I CA -0.334 60.798 61.300 -0.280 0.000 1.129 198 I CB 1.668 39.454 38.000 -0.357 0.000 1.288 198 I HN 0.542 nan 8.210 nan 0.000 0.444 199 I N 7.074 127.540 120.570 -0.173 0.000 2.362 199 I HA 0.479 4.649 4.170 0.000 0.000 0.289 199 I C -0.289 175.775 176.117 -0.089 0.000 0.994 199 I CA -0.533 60.681 61.300 -0.143 0.000 1.158 199 I CB 0.741 38.689 38.000 -0.088 0.000 1.315 199 I HN 0.539 nan 8.210 nan 0.000 0.451 200 R N 4.991 125.460 120.500 -0.052 0.000 2.803 200 R HA 0.642 4.982 4.340 0.000 0.000 0.276 200 R C -0.957 175.359 176.300 0.026 0.000 0.978 200 R CA -1.298 54.799 56.100 -0.005 0.000 0.939 200 R CB 1.287 31.594 30.300 0.012 0.000 1.179 200 R HN 0.152 nan 8.270 nan 0.000 0.472 201 K N 0.939 121.348 120.400 0.015 0.000 2.276 201 K HA 0.226 4.546 4.320 0.000 0.000 0.259 201 K C -0.172 176.441 176.600 0.022 0.000 1.001 201 K CA -0.099 56.198 56.287 0.018 0.000 0.927 201 K CB 1.081 33.584 32.500 0.006 0.000 0.969 201 K HN 0.688 nan 8.250 nan 0.000 0.490 202 S N 0.151 115.861 115.700 0.016 0.000 2.562 202 S HA 0.133 4.603 4.470 0.000 0.000 0.274 202 S C 0.094 174.687 174.600 -0.012 0.000 1.160 202 S CA -0.686 57.512 58.200 -0.003 0.000 0.933 202 S CB 0.632 63.837 63.200 0.009 0.000 1.100 202 S HN 0.592 nan 8.310 nan 0.000 0.468 203 E N 2.399 122.584 120.200 -0.025 0.000 2.502 203 E HA 0.106 4.456 4.350 0.000 0.000 0.194 203 E C 0.671 177.256 176.600 -0.024 0.000 1.062 203 E CA 0.371 56.759 56.400 -0.021 0.000 0.867 203 E CB 0.034 29.720 29.700 -0.023 0.000 0.888 203 E HN 0.485 nan 8.360 nan 0.000 0.510 204 T N -0.222 114.313 114.554 -0.032 0.000 2.999 204 T HA 0.007 4.357 4.350 0.000 0.000 0.247 204 T C 1.617 176.307 174.700 -0.016 0.000 1.012 204 T CA 0.802 62.883 62.100 -0.031 0.000 1.048 204 T CB 0.425 69.261 68.868 -0.053 0.000 1.020 204 T HN 0.316 nan 8.240 nan 0.000 0.478 205 S N -0.785 114.913 115.700 -0.004 0.000 2.687 205 S HA 0.503 4.973 4.470 0.000 0.000 0.247 205 S C 1.750 176.367 174.600 0.028 0.000 1.050 205 S CA 0.755 58.967 58.200 0.021 0.000 1.063 205 S CB 0.622 63.849 63.200 0.045 0.000 1.039 205 S HN 0.563 nan 8.310 nan 0.000 0.580 206 G N 2.081 110.893 108.800 0.021 0.000 2.900 206 G HA2 -0.274 3.686 3.960 0.000 0.000 0.223 206 G HA3 -0.274 3.686 3.960 0.000 0.000 0.223 206 G C 0.143 175.062 174.900 0.031 0.000 1.293 206 G CA 0.171 45.283 45.100 0.021 0.000 0.792 206 G HN 0.650 nan 8.290 nan 0.000 0.527 207 R N -0.748 119.780 120.500 0.048 0.000 2.750 207 R HA 0.665 5.005 4.340 0.000 0.000 0.281 207 R C -1.664 174.710 176.300 0.123 0.000 0.972 207 R CA -0.734 55.401 56.100 0.059 0.000 0.912 207 R CB 2.154 32.473 30.300 0.031 0.000 1.187 207 R HN 0.396 nan 8.270 nan 0.000 0.464 208 Y N 0.465 120.740 120.300 -0.041 0.000 2.479 208 Y HA 0.560 5.110 4.550 0.000 0.000 0.338 208 Y C -1.735 174.109 175.900 -0.093 0.000 1.055 208 Y CA -0.680 57.389 58.100 -0.052 0.000 1.023 208 Y CB 1.929 40.359 38.460 -0.050 0.000 1.287 208 Y HN 0.735 nan 8.280 nan 0.000 0.447 209 A N 3.896 126.285 122.820 -0.718 0.000 2.317 209 A HA 0.770 5.090 4.320 0.000 0.000 0.327 209 A C -0.667 176.264 177.584 -1.088 0.000 1.178 209 A CA -0.041 51.562 52.037 -0.724 0.000 0.817 209 A CB 1.339 20.030 19.000 -0.515 0.000 1.189 209 A HN 0.769 nan 8.150 nan 0.000 0.489 210 S N 0.760 115.956 115.700 -0.839 0.000 2.823 210 S HA 0.903 5.373 4.470 0.000 0.000 0.316 210 S C -1.460 172.661 174.600 -0.798 0.000 1.116 210 S CA -0.415 57.384 58.200 -0.668 0.000 0.911 210 S CB 0.811 63.844 63.200 -0.279 0.000 1.276 210 S HN 0.590 nan 8.310 nan 0.000 0.565 211 Y N -0.172 120.048 120.300 -0.133 0.000 2.513 211 Y HA 0.626 5.176 4.550 0.000 0.000 0.340 211 Y C -0.090 175.782 175.900 -0.048 0.000 1.055 211 Y CA -0.860 57.190 58.100 -0.083 0.000 1.020 211 Y CB 1.916 40.323 38.460 -0.089 0.000 1.301 211 Y HN 0.573 nan 8.280 nan 0.000 0.453 212 R N 2.001 122.561 120.500 0.101 0.000 2.795 212 R HA 0.667 5.007 4.340 0.000 0.000 0.275 212 R C -1.674 174.678 176.300 0.086 0.000 0.981 212 R CA -1.010 55.138 56.100 0.081 0.000 0.917 212 R CB 2.999 33.336 30.300 0.061 0.000 1.202 212 R HN 0.701 nan 8.270 nan 0.000 0.469 213 I N 1.116 121.725 120.570 0.064 0.000 2.377 213 I HA 0.261 4.431 4.170 0.000 0.000 0.293 213 I C -0.310 175.835 176.117 0.048 0.000 0.987 213 I CA -0.750 60.583 61.300 0.055 0.000 1.185 213 I CB 1.125 39.150 38.000 0.042 0.000 1.341 213 I HN 0.688 nan 8.210 nan 0.000 0.455 214 C N 8.940 128.268 119.300 0.047 0.000 2.648 214 C HA 0.234 4.694 4.460 0.000 0.000 0.419 214 C C 0.682 175.689 174.990 0.028 0.000 1.352 214 C CA -0.547 58.493 59.018 0.037 0.000 1.816 214 C CB -0.395 27.366 27.740 0.035 0.000 2.598 214 C HN 0.703 nan 8.230 nan 0.000 0.598 215 M N 0.000 119.614 119.600 0.023 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.310 55.300 0.017 0.000 0.988 215 M CB 0.000 32.609 32.600 0.014 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411