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 3hx2_1_M DATA FIRST_RESID 0 DATA SEQUENCE RMSSQIRQNY STDVEAAVNS LVNLYLQASY TYLSLGFYFD RDDVALEGVS DATA SEQUENCE HFFRELAEEK REGYERLLKM QNQRGGRALF QDIKKPAEDE WGKTPDAMKA DATA SEQUENCE AMALEKKLNQ ALLDLHALGS ARTDPHLCDF LETHFLDEEV KLIKKMGDHL DATA SEQUENCE TNLHRLGGPE AG 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.297 176.300 -0.004 0.000 0.893 0 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 0 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 1 M N 1.000 120.599 119.600 -0.003 0.000 2.368 1 M HA 0.439 4.918 4.480 -0.002 0.000 0.311 1 M C 0.185 176.485 176.300 -0.000 0.000 1.168 1 M CA -0.125 55.174 55.300 -0.002 0.000 1.044 1 M CB 1.485 34.085 32.600 -0.001 0.000 1.506 1 M HN 0.250 nan 8.290 nan 0.000 0.475 2 S N 0.967 116.667 115.700 0.001 0.000 2.568 2 S HA 0.456 4.925 4.470 -0.002 0.000 0.302 2 S C -0.357 174.247 174.600 0.006 0.000 1.082 2 S CA -0.914 57.290 58.200 0.006 0.000 1.009 2 S CB 1.577 64.783 63.200 0.009 0.000 1.069 2 S HN 0.793 nan 8.310 nan 0.000 0.500 3 S N 0.914 116.619 115.700 0.009 0.000 2.599 3 S HA -0.088 4.381 4.470 -0.002 0.000 0.303 3 S C 1.411 176.009 174.600 -0.004 0.000 1.267 3 S CA 0.403 58.604 58.200 0.001 0.000 1.055 3 S CB 0.119 63.318 63.200 -0.001 0.000 0.790 3 S HN 0.925 nan 8.310 nan 0.000 0.500 4 Q N 3.530 123.325 119.800 -0.008 0.000 2.364 4 Q HA -0.130 4.209 4.340 -0.002 0.000 0.209 4 Q C 1.382 177.372 176.000 -0.016 0.000 0.977 4 Q CA 1.911 57.708 55.803 -0.010 0.000 0.885 4 Q CB -0.611 28.121 28.738 -0.010 0.000 0.941 4 Q HN 1.001 nan 8.270 nan 0.000 0.464 5 I N -2.783 117.773 120.570 -0.023 0.000 4.018 5 I HA 0.296 4.465 4.170 -0.002 0.000 0.337 5 I C 0.759 176.851 176.117 -0.042 0.000 1.327 5 I CA -0.790 60.488 61.300 -0.036 0.000 1.100 5 I CB 0.203 38.174 38.000 -0.048 0.000 1.025 5 I HN -0.104 nan 8.210 nan 0.000 0.396 6 R N 2.846 123.333 120.500 -0.022 0.000 2.570 6 R HA 0.202 4.540 4.340 -0.002 0.000 0.277 6 R C -0.369 175.931 176.300 0.001 0.000 1.039 6 R CA 0.429 56.528 56.100 -0.001 0.000 1.065 6 R CB 0.374 30.695 30.300 0.034 0.000 0.964 6 R HN 0.569 nan 8.270 nan 0.000 0.428 7 Q N 3.631 123.439 119.800 0.013 0.000 2.548 7 Q HA 0.040 4.379 4.340 -0.002 0.000 0.232 7 Q C -1.235 174.784 176.000 0.032 0.000 0.838 7 Q CA -0.404 55.405 55.803 0.010 0.000 1.032 7 Q CB 0.653 29.379 28.738 -0.019 0.000 1.548 7 Q HN 0.832 nan 8.270 nan 0.000 0.479 8 N N 2.330 121.057 118.700 0.046 0.000 2.776 8 N HA -0.240 4.499 4.740 -0.002 0.000 0.250 8 N C -2.186 173.396 175.510 0.120 0.000 1.112 8 N CA 1.096 54.179 53.050 0.054 0.000 0.733 8 N CB -1.115 37.394 38.487 0.037 0.000 1.097 8 N HN 0.607 nan 8.380 nan 0.000 0.558 9 Y N 1.191 121.467 120.300 -0.039 0.000 2.575 9 Y HA 0.475 5.023 4.550 -0.002 0.000 0.326 9 Y C 0.250 176.126 175.900 -0.040 0.000 0.979 9 Y CA -0.672 57.403 58.100 -0.042 0.000 1.286 9 Y CB 0.147 38.576 38.460 -0.052 0.000 1.093 9 Y HN 0.234 nan 8.280 nan 0.000 0.501 10 S N 1.307 116.844 115.700 -0.272 0.000 2.566 10 S HA -0.020 4.449 4.470 -0.002 0.000 0.280 10 S C 1.323 175.703 174.600 -0.366 0.000 1.343 10 S CA 0.143 58.190 58.200 -0.254 0.000 1.036 10 S CB 0.962 64.044 63.200 -0.196 0.000 0.866 10 S HN 0.793 nan 8.310 nan 0.000 0.526 11 T N -2.190 112.233 114.554 -0.219 0.000 3.118 11 T HA 0.034 4.383 4.350 -0.002 0.000 0.260 11 T C 0.625 175.213 174.700 -0.187 0.000 1.139 11 T CA 0.779 62.763 62.100 -0.193 0.000 1.085 11 T CB -0.361 68.442 68.868 -0.109 0.000 0.934 11 T HN 0.558 nan 8.240 nan 0.000 0.518 12 D N 0.610 120.900 120.400 -0.185 0.000 2.271 12 D HA 0.131 4.770 4.640 -0.002 0.000 0.206 12 D C 2.095 178.292 176.300 -0.172 0.000 0.967 12 D CA 0.249 54.163 54.000 -0.144 0.000 0.867 12 D CB 0.100 40.836 40.800 -0.107 0.000 0.960 12 D HN 0.301 nan 8.370 nan 0.000 0.509 13 V N 0.665 120.416 119.914 -0.272 0.000 2.379 13 V HA -0.108 4.010 4.120 -0.002 0.000 0.243 13 V C 2.265 178.178 176.094 -0.301 0.000 1.035 13 V CA 1.138 63.269 62.300 -0.283 0.000 1.035 13 V CB -0.274 31.327 31.823 -0.370 0.000 0.673 13 V HN 0.189 nan 8.190 nan 0.000 0.457 14 E N 0.283 120.196 120.200 -0.478 0.000 2.331 14 E HA -0.214 4.135 4.350 -0.002 0.000 0.199 14 E C 1.872 178.402 176.600 -0.117 0.000 1.008 14 E CA 1.310 57.557 56.400 -0.255 0.000 0.843 14 E CB 0.007 29.566 29.700 -0.235 0.000 0.761 14 E HN 0.598 nan 8.360 nan 0.000 0.507 15 A N 0.089 122.834 122.820 -0.125 0.000 2.055 15 A HA 0.388 4.707 4.320 -0.002 0.000 0.205 15 A C 2.152 179.700 177.584 -0.061 0.000 1.235 15 A CA 0.610 52.597 52.037 -0.083 0.000 0.822 15 A CB -0.014 18.941 19.000 -0.076 0.000 0.903 15 A HN 0.301 nan 8.150 nan 0.000 0.473 16 A N -0.185 122.595 122.820 -0.066 0.000 1.969 16 A HA 0.077 4.396 4.320 -0.002 0.000 0.218 16 A C 2.117 179.689 177.584 -0.021 0.000 1.169 16 A CA 1.674 53.689 52.037 -0.037 0.000 0.635 16 A CB -0.707 18.269 19.000 -0.041 0.000 0.810 16 A HN 0.293 nan 8.150 nan 0.000 0.445 17 V N 0.806 120.701 119.914 -0.031 0.000 2.237 17 V HA -0.261 3.858 4.120 -0.002 0.000 0.245 17 V C 2.342 178.427 176.094 -0.015 0.000 1.046 17 V CA 2.277 64.567 62.300 -0.017 0.000 1.007 17 V CB -0.959 30.867 31.823 0.005 0.000 0.638 17 V HN 0.545 nan 8.190 nan 0.000 0.445 18 N N 0.010 118.684 118.700 -0.044 0.000 2.094 18 N HA -0.179 4.560 4.740 -0.002 0.000 0.191 18 N C 2.102 177.593 175.510 -0.031 0.000 1.023 18 N CA 1.868 54.870 53.050 -0.080 0.000 0.857 18 N CB -0.564 37.850 38.487 -0.121 0.000 1.013 18 N HN 0.439 nan 8.380 nan 0.000 0.426 19 S N -0.166 115.529 115.700 -0.009 0.000 2.383 19 S HA -0.019 4.449 4.470 -0.002 0.000 0.227 19 S C 1.774 176.415 174.600 0.068 0.000 1.026 19 S CA 0.451 58.665 58.200 0.022 0.000 0.981 19 S CB -0.250 62.959 63.200 0.015 0.000 0.818 19 S HN 0.227 nan 8.310 nan 0.000 0.472 20 L N 1.395 122.665 121.223 0.079 0.000 2.093 20 L HA 0.089 4.428 4.340 -0.002 0.000 0.208 20 L C 2.314 179.325 176.870 0.234 0.000 1.085 20 L CA 1.344 56.279 54.840 0.159 0.000 0.755 20 L CB -0.744 41.374 42.059 0.098 0.000 0.904 20 L HN 0.183 nan 8.230 nan 0.000 0.435 21 V N 0.339 120.340 119.914 0.144 0.000 2.255 21 V HA -0.330 3.789 4.120 -0.002 0.000 0.247 21 V C 2.521 178.718 176.094 0.171 0.000 1.051 21 V CA 2.142 64.547 62.300 0.176 0.000 1.018 21 V CB -0.777 31.116 31.823 0.117 0.000 0.641 21 V HN 0.661 nan 8.190 nan 0.000 0.445 22 N N 0.047 118.820 118.700 0.121 0.000 2.205 22 N HA -0.178 4.561 4.740 -0.002 0.000 0.186 22 N C 1.849 177.432 175.510 0.121 0.000 1.015 22 N CA 1.613 54.724 53.050 0.101 0.000 0.862 22 N CB -0.120 38.416 38.487 0.082 0.000 0.986 22 N HN 0.427 nan 8.380 nan 0.000 0.429 23 L N 0.196 121.517 121.223 0.164 0.000 2.093 23 L HA -0.063 4.275 4.340 -0.002 0.000 0.208 23 L C 1.811 178.783 176.870 0.170 0.000 1.085 23 L CA 1.376 56.306 54.840 0.151 0.000 0.755 23 L CB -0.724 41.428 42.059 0.155 0.000 0.904 23 L HN 0.091 nan 8.230 nan 0.000 0.435 24 Y N -0.837 119.555 120.300 0.154 0.000 2.220 24 Y HA -0.128 4.420 4.550 -0.002 0.000 0.291 24 Y C 2.315 178.357 175.900 0.238 0.000 1.129 24 Y CA 1.558 59.807 58.100 0.249 0.000 1.161 24 Y CB -0.284 38.404 38.460 0.379 0.000 0.997 24 Y HN 0.089 nan 8.280 nan 0.000 0.522 25 L N -0.311 121.023 121.223 0.185 0.000 2.079 25 L HA -0.295 4.044 4.340 -0.002 0.000 0.210 25 L C 2.523 179.454 176.870 0.100 0.000 1.081 25 L CA 1.715 56.528 54.840 -0.046 0.000 0.752 25 L CB -0.458 41.453 42.059 -0.246 0.000 0.896 25 L HN 0.274 nan 8.230 nan 0.000 0.433 26 Q N -0.515 119.355 119.800 0.118 0.000 2.123 26 Q HA -0.166 4.173 4.340 -0.002 0.000 0.199 26 Q C 2.284 178.351 176.000 0.112 0.000 0.966 26 Q CA 1.329 57.216 55.803 0.140 0.000 0.845 26 Q CB -0.003 28.793 28.738 0.098 0.000 0.907 26 Q HN 0.530 nan 8.270 nan 0.000 0.439 27 A N -0.131 122.727 122.820 0.063 0.000 1.930 27 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 27 A C 2.133 179.759 177.584 0.069 0.000 1.175 27 A CA 1.553 53.568 52.037 -0.036 0.000 0.627 27 A CB -0.801 18.148 19.000 -0.085 0.000 0.815 27 A HN 0.419 nan 8.150 nan 0.000 0.443 28 S N -1.624 114.221 115.700 0.242 0.000 2.351 28 S HA -0.212 4.257 4.470 -0.002 0.000 0.220 28 S C 1.958 176.747 174.600 0.316 0.000 1.035 28 S CA 1.667 60.068 58.200 0.334 0.000 1.031 28 S CB -0.591 62.846 63.200 0.395 0.000 0.928 28 S HN 0.585 nan 8.310 nan 0.000 0.433 29 Y N 2.512 122.883 120.300 0.118 0.000 2.151 29 Y HA -0.138 4.411 4.550 -0.002 0.000 0.284 29 Y C 2.715 178.650 175.900 0.058 0.000 1.166 29 Y CA 1.914 60.070 58.100 0.094 0.000 1.163 29 Y CB -1.341 37.160 38.460 0.067 0.000 0.974 29 Y HN 0.331 nan 8.280 nan 0.000 0.511 30 T N -0.378 114.221 114.554 0.074 0.000 2.746 30 T HA -0.222 4.126 4.350 -0.002 0.000 0.267 30 T C 1.648 176.174 174.700 -0.290 0.000 1.039 30 T CA 1.791 63.785 62.100 -0.177 0.000 1.142 30 T CB -0.628 68.019 68.868 -0.369 0.000 0.866 30 T HN 0.286 nan 8.240 nan 0.000 0.444 31 Y N 0.879 121.135 120.300 -0.073 0.000 2.242 31 Y HA 0.039 4.588 4.550 -0.002 0.000 0.291 31 Y C 2.159 178.084 175.900 0.041 0.000 1.137 31 Y CA -0.136 57.911 58.100 -0.089 0.000 1.181 31 Y CB -0.872 37.580 38.460 -0.013 0.000 0.989 31 Y HN 0.099 nan 8.280 nan 0.000 0.527 32 L N -0.646 120.758 121.223 0.301 0.000 2.042 32 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 32 L C 2.592 179.698 176.870 0.393 0.000 1.076 32 L CA 2.230 57.294 54.840 0.373 0.000 0.749 32 L CB -1.237 41.082 42.059 0.433 0.000 0.893 32 L HN 0.220 nan 8.230 nan 0.000 0.432 33 S N -1.068 114.790 115.700 0.262 0.000 2.355 33 S HA -0.160 4.309 4.470 -0.002 0.000 0.222 33 S C 2.106 176.841 174.600 0.225 0.000 1.031 33 S CA 1.466 59.839 58.200 0.288 0.000 0.993 33 S CB -0.471 62.904 63.200 0.292 0.000 0.859 33 S HN 0.458 nan 8.310 nan 0.000 0.453 34 L N 1.183 122.283 121.223 -0.204 0.000 2.079 34 L HA 0.007 4.346 4.340 -0.002 0.000 0.210 34 L C 2.760 179.854 176.870 0.374 0.000 1.081 34 L CA 1.299 55.922 54.840 -0.361 0.000 0.752 34 L CB -0.894 40.613 42.059 -0.919 0.000 0.896 34 L HN 0.518 nan 8.230 nan 0.000 0.433 35 G N -0.614 108.388 108.800 0.336 0.000 2.453 35 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.215 35 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.215 35 G C 1.241 176.253 174.900 0.186 0.000 1.201 35 G CA 0.437 45.704 45.100 0.278 0.000 0.784 35 G HN 0.281 nan 8.290 nan 0.000 0.545 36 F N -0.368 119.748 119.950 0.276 0.000 2.771 36 F HA 0.140 4.666 4.527 -0.002 0.000 0.299 36 F C 1.973 177.913 175.800 0.233 0.000 1.177 36 F CA 0.220 58.355 58.000 0.224 0.000 1.450 36 F CB -0.049 39.062 39.000 0.184 0.000 1.114 36 F HN 0.261 nan 8.300 nan 0.000 0.587 37 Y N -0.756 119.737 120.300 0.321 0.000 2.269 37 Y HA -0.067 4.482 4.550 -0.002 0.000 0.294 37 Y C 1.600 177.510 175.900 0.016 0.000 1.120 37 Y CA 1.231 59.442 58.100 0.184 0.000 1.159 37 Y CB -0.677 37.927 38.460 0.240 0.000 1.024 37 Y HN -0.007 nan 8.280 nan 0.000 0.532 38 F N 0.300 120.281 119.950 0.052 0.000 2.802 38 F HA 0.019 4.545 4.527 -0.002 0.000 0.300 38 F C 1.704 177.470 175.800 -0.055 0.000 1.168 38 F CA 1.120 59.088 58.000 -0.053 0.000 1.433 38 F CB -0.176 38.886 39.000 0.103 0.000 1.115 38 F HN 0.147 nan 8.300 nan 0.000 0.582 39 D N 0.032 120.491 120.400 0.098 0.000 2.348 39 D HA -0.020 4.619 4.640 -0.002 0.000 0.211 39 D C 0.769 177.096 176.300 0.044 0.000 0.998 39 D CA 0.145 54.188 54.000 0.072 0.000 0.873 39 D CB 0.164 41.012 40.800 0.080 0.000 0.925 39 D HN 0.015 nan 8.370 nan 0.000 0.524 40 R N 1.117 121.597 120.500 -0.034 0.000 2.570 40 R HA 0.021 4.359 4.340 -0.002 0.000 0.277 40 R C 1.325 177.587 176.300 -0.064 0.000 1.039 40 R CA 0.521 56.584 56.100 -0.062 0.000 1.065 40 R CB 0.545 30.739 30.300 -0.177 0.000 0.964 40 R HN 0.347 nan 8.270 nan 0.000 0.428 41 D N 2.393 122.778 120.400 -0.025 0.000 2.265 41 D HA -0.194 4.444 4.640 -0.002 0.000 0.208 41 D C 0.308 176.587 176.300 -0.034 0.000 0.977 41 D CA 1.290 55.279 54.000 -0.018 0.000 0.871 41 D CB 0.045 40.844 40.800 -0.002 0.000 0.925 41 D HN 0.604 nan 8.370 nan 0.000 0.485 42 D N 0.296 120.662 120.400 -0.056 0.000 2.339 42 D HA -0.020 4.619 4.640 -0.002 0.000 0.217 42 D C 1.810 178.056 176.300 -0.090 0.000 1.050 42 D CA -0.036 53.930 54.000 -0.057 0.000 0.856 42 D CB 0.341 41.115 40.800 -0.044 0.000 0.922 42 D HN 0.280 nan 8.370 nan 0.000 0.518 43 V N 0.166 119.992 119.914 -0.147 0.000 2.854 43 V HA 0.358 4.477 4.120 -0.002 0.000 0.236 43 V C 1.013 177.068 176.094 -0.066 0.000 1.157 43 V CA 0.120 62.303 62.300 -0.196 0.000 1.187 43 V CB -0.790 30.712 31.823 -0.535 0.000 0.949 43 V HN 0.328 nan 8.190 nan 0.000 0.488 44 A N 1.278 124.069 122.820 -0.049 0.000 1.833 44 A HA -0.191 4.128 4.320 -0.002 0.000 0.244 44 A C -0.265 177.354 177.584 0.058 0.000 1.289 44 A CA 0.935 52.979 52.037 0.012 0.000 0.735 44 A CB -1.662 17.340 19.000 0.003 0.000 1.194 44 A HN 0.534 nan 8.150 nan 0.000 0.272 45 L N 1.313 122.605 121.223 0.114 0.000 2.514 45 L HA 0.260 4.599 4.340 -0.002 0.000 0.257 45 L C 1.215 178.129 176.870 0.073 0.000 1.101 45 L CA -0.124 54.783 54.840 0.113 0.000 0.911 45 L CB 1.195 43.383 42.059 0.216 0.000 1.162 45 L HN 0.826 nan 8.230 nan 0.000 0.477 46 E N 1.830 122.047 120.200 0.029 0.000 2.118 46 E HA -0.173 4.176 4.350 -0.002 0.000 0.195 46 E C 1.851 178.450 176.600 -0.002 0.000 0.992 46 E CA 1.640 58.047 56.400 0.012 0.000 0.804 46 E CB 0.296 29.989 29.700 -0.011 0.000 0.741 46 E HN 0.841 nan 8.360 nan 0.000 0.458 47 G N 0.648 109.426 108.800 -0.036 0.000 2.514 47 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.217 47 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.217 47 G C 1.646 176.464 174.900 -0.137 0.000 1.198 47 G CA 1.274 46.336 45.100 -0.063 0.000 0.780 47 G HN 0.243 nan 8.290 nan 0.000 0.565 48 V N 0.742 120.497 119.914 -0.265 0.000 2.295 48 V HA -0.194 3.925 4.120 -0.002 0.000 0.246 48 V C 3.019 178.873 176.094 -0.402 0.000 1.049 48 V CA 2.300 64.274 62.300 -0.544 0.000 1.024 48 V CB -0.723 30.616 31.823 -0.806 0.000 0.648 48 V HN 0.492 nan 8.190 nan 0.000 0.447 49 S N -1.242 114.396 115.700 -0.104 0.000 2.387 49 S HA -0.317 4.152 4.470 -0.002 0.000 0.230 49 S C 2.105 176.706 174.600 0.002 0.000 1.035 49 S CA 2.108 60.341 58.200 0.056 0.000 1.014 49 S CB -0.554 62.701 63.200 0.092 0.000 0.836 49 S HN 0.806 nan 8.310 nan 0.000 0.466 50 H N -1.131 117.877 119.070 -0.105 0.000 2.363 50 H HA -0.100 4.455 4.556 -0.002 0.000 0.301 50 H C 2.088 177.348 175.328 -0.113 0.000 1.074 50 H CA 1.605 57.594 56.048 -0.099 0.000 1.354 50 H CB -0.448 29.267 29.762 -0.079 0.000 1.397 50 H HN 0.573 nan 8.280 nan 0.000 0.516 51 F N 0.869 120.535 119.950 -0.473 0.000 2.091 51 F HA -0.248 4.278 4.527 -0.002 0.000 0.299 51 F C 1.890 177.360 175.800 -0.549 0.000 1.103 51 F CA 1.770 59.414 58.000 -0.593 0.000 1.228 51 F CB -0.703 37.873 39.000 -0.708 0.000 0.984 51 F HN 0.084 nan 8.300 nan 0.000 0.477 52 F N -0.022 119.860 119.950 -0.114 0.000 2.259 52 F HA -0.044 4.482 4.527 -0.002 0.000 0.298 52 F C 2.413 178.071 175.800 -0.236 0.000 1.088 52 F CA 0.611 58.496 58.000 -0.192 0.000 1.358 52 F CB -0.376 38.652 39.000 0.047 0.000 1.040 52 F HN -0.216 nan 8.300 nan 0.000 0.505 53 R N 0.345 120.809 120.500 -0.060 0.000 2.148 53 R HA -0.124 4.215 4.340 -0.002 0.000 0.227 53 R C 1.848 178.045 176.300 -0.173 0.000 1.103 53 R CA 1.027 57.084 56.100 -0.071 0.000 0.983 53 R CB -0.321 29.936 30.300 -0.071 0.000 0.874 53 R HN 0.407 nan 8.270 nan 0.000 0.451 54 E N 0.798 120.781 120.200 -0.361 0.000 2.028 54 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 54 E C 2.036 178.419 176.600 -0.363 0.000 0.988 54 E CA 0.937 57.099 56.400 -0.397 0.000 0.799 54 E CB -0.002 29.359 29.700 -0.565 0.000 0.755 54 E HN 0.237 nan 8.360 nan 0.000 0.447 55 L N 0.516 121.427 121.223 -0.519 0.000 2.042 55 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 55 L C 2.602 179.267 176.870 -0.341 0.000 1.076 55 L CA 1.029 55.507 54.840 -0.603 0.000 0.749 55 L CB -0.545 40.808 42.059 -1.177 0.000 0.893 55 L HN 0.165 nan 8.230 nan 0.000 0.432 56 A N -0.386 122.338 122.820 -0.159 0.000 2.024 56 A HA -0.256 4.063 4.320 -0.002 0.000 0.220 56 A C 2.167 179.789 177.584 0.063 0.000 1.164 56 A CA 1.996 54.101 52.037 0.114 0.000 0.643 56 A CB -0.379 18.738 19.000 0.195 0.000 0.806 56 A HN 0.367 nan 8.150 nan 0.000 0.451 57 E N -0.181 119.998 120.200 -0.035 0.000 2.122 57 E HA -0.040 4.309 4.350 -0.002 0.000 0.190 57 E C 1.926 178.478 176.600 -0.080 0.000 0.977 57 E CA 1.048 57.419 56.400 -0.048 0.000 0.820 57 E CB -0.168 29.492 29.700 -0.067 0.000 0.770 57 E HN 0.704 nan 8.360 nan 0.000 0.462 58 E N -0.003 120.131 120.200 -0.109 0.000 2.077 58 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 58 E C 1.753 178.344 176.600 -0.014 0.000 0.989 58 E CA 0.944 57.282 56.400 -0.104 0.000 0.800 58 E CB 0.084 29.697 29.700 -0.146 0.000 0.746 58 E HN 0.003 nan 8.360 nan 0.000 0.452 59 K N 0.630 121.077 120.400 0.080 0.000 2.097 59 K HA -0.141 4.178 4.320 -0.002 0.000 0.206 59 K C 1.989 178.694 176.600 0.175 0.000 1.049 59 K CA 0.884 57.344 56.287 0.289 0.000 0.933 59 K CB -0.411 32.296 32.500 0.345 0.000 0.717 59 K HN 0.081 nan 8.250 nan 0.000 0.442 60 R N 1.399 121.868 120.500 -0.052 0.000 2.096 60 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 60 R C 1.788 177.657 176.300 -0.718 0.000 1.127 60 R CA 1.479 57.231 56.100 -0.579 0.000 0.968 60 R CB 0.046 30.211 30.300 -0.225 0.000 0.861 60 R HN 0.263 nan 8.270 nan 0.000 0.440 61 E N -1.013 118.996 120.200 -0.318 0.000 2.107 61 E HA -0.086 4.263 4.350 -0.002 0.000 0.191 61 E C 1.816 178.284 176.600 -0.221 0.000 0.982 61 E CA 0.933 57.181 56.400 -0.254 0.000 0.809 61 E CB -0.104 29.481 29.700 -0.191 0.000 0.756 61 E HN 0.560 nan 8.360 nan 0.000 0.459 62 G N 1.158 109.871 108.800 -0.146 0.000 2.453 62 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.215 62 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.215 62 G C 1.451 176.378 174.900 0.044 0.000 1.201 62 G CA 1.206 46.261 45.100 -0.075 0.000 0.784 62 G HN 0.444 nan 8.290 nan 0.000 0.545 63 Y N 0.357 120.705 120.300 0.079 0.000 2.569 63 Y HA 0.220 4.770 4.550 -0.001 0.000 0.293 63 Y C 2.106 178.089 175.900 0.139 0.000 1.144 63 Y CA 1.012 59.172 58.100 0.099 0.000 1.321 63 Y CB -0.421 38.169 38.460 0.216 0.000 0.982 63 Y HN 0.349 nan 8.280 nan 0.000 0.558 64 E N 0.437 120.647 120.200 0.016 0.000 2.122 64 E HA -0.058 4.291 4.350 -0.002 0.000 0.190 64 E C 2.268 178.946 176.600 0.130 0.000 0.977 64 E CA 0.166 56.610 56.400 0.073 0.000 0.820 64 E CB -0.010 29.619 29.700 -0.117 0.000 0.770 64 E HN 0.449 nan 8.360 nan 0.000 0.462 65 R N 0.371 120.949 120.500 0.131 0.000 2.092 65 R HA -0.088 4.251 4.340 -0.002 0.000 0.231 65 R C 2.255 178.799 176.300 0.408 0.000 1.119 65 R CA 0.758 57.001 56.100 0.238 0.000 0.970 65 R CB -0.045 30.371 30.300 0.193 0.000 0.864 65 R HN 0.174 nan 8.270 nan 0.000 0.440 66 L N 0.447 121.906 121.223 0.392 0.000 1.976 66 L HA -0.218 4.120 4.340 -0.002 0.000 0.209 66 L C 2.324 179.272 176.870 0.130 0.000 1.071 66 L CA 1.366 56.361 54.840 0.258 0.000 0.746 66 L CB -0.479 41.674 42.059 0.157 0.000 0.890 66 L HN 0.236 nan 8.230 nan 0.000 0.432 67 L N -0.516 120.811 121.223 0.172 0.000 2.265 67 L HA -0.207 4.131 4.340 -0.002 0.000 0.215 67 L C 2.636 179.564 176.870 0.097 0.000 1.117 67 L CA 1.033 55.955 54.840 0.137 0.000 0.782 67 L CB -0.510 41.690 42.059 0.234 0.000 0.914 67 L HN 0.244 nan 8.230 nan 0.000 0.441 68 K N 0.050 120.520 120.400 0.117 0.000 2.007 68 K HA -0.163 4.156 4.320 -0.002 0.000 0.206 68 K C 2.221 178.844 176.600 0.039 0.000 1.047 68 K CA 1.257 57.598 56.287 0.090 0.000 0.937 68 K CB -0.097 32.475 32.500 0.121 0.000 0.718 68 K HN 0.196 nan 8.250 nan 0.000 0.438 69 M N 1.252 120.862 119.600 0.016 0.000 2.117 69 M HA -0.230 4.248 4.480 -0.002 0.000 0.262 69 M C 2.081 178.252 176.300 -0.215 0.000 1.065 69 M CA 1.781 56.996 55.300 -0.142 0.000 1.114 69 M CB -0.434 31.854 32.600 -0.520 0.000 1.361 69 M HN 0.083 nan 8.290 nan 0.000 0.408 70 Q N 1.185 120.887 119.800 -0.163 0.000 2.062 70 Q HA -0.241 4.098 4.340 -0.002 0.000 0.209 70 Q C 1.429 177.342 176.000 -0.144 0.000 0.996 70 Q CA 2.961 58.681 55.803 -0.138 0.000 0.859 70 Q CB -0.457 28.259 28.738 -0.037 0.000 0.920 70 Q HN 0.662 nan 8.270 nan 0.000 0.415 71 N N -0.785 117.868 118.700 -0.078 0.000 2.331 71 N HA -0.085 4.654 4.740 -0.002 0.000 0.180 71 N C 1.435 176.889 175.510 -0.094 0.000 1.019 71 N CA 0.993 54.007 53.050 -0.060 0.000 0.881 71 N CB 0.041 38.521 38.487 -0.012 0.000 0.972 71 N HN 0.334 nan 8.380 nan 0.000 0.435 72 Q N -0.262 119.467 119.800 -0.117 0.000 2.172 72 Q HA 0.047 4.385 4.340 -0.002 0.000 0.200 72 Q C 1.169 177.037 176.000 -0.220 0.000 0.964 72 Q CA 0.778 56.505 55.803 -0.126 0.000 0.855 72 Q CB 0.238 28.926 28.738 -0.083 0.000 0.918 72 Q HN 0.282 nan 8.270 nan 0.000 0.444 73 R N -1.058 119.225 120.500 -0.361 0.000 2.276 73 R HA 0.056 4.394 4.340 -0.002 0.000 0.196 73 R C 1.357 177.443 176.300 -0.356 0.000 0.961 73 R CA 0.878 56.644 56.100 -0.557 0.000 1.024 73 R CB 0.374 29.884 30.300 -1.317 0.000 0.940 73 R HN 0.441 nan 8.270 nan 0.000 0.480 74 G N -0.463 108.212 108.800 -0.208 0.000 2.201 74 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.212 74 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.212 74 G C 0.603 175.506 174.900 0.005 0.000 0.994 74 G CA -0.108 44.949 45.100 -0.070 0.000 0.644 74 G HN 0.611 nan 8.290 nan 0.000 0.508 75 G N -0.375 108.435 108.800 0.018 0.000 2.716 75 G HA2 0.461 4.420 3.960 -0.002 0.000 0.251 75 G HA3 0.461 4.420 3.960 -0.002 0.000 0.251 75 G C -0.083 174.843 174.900 0.044 0.000 1.224 75 G CA -0.173 45.019 45.100 0.153 0.000 0.891 75 G HN 0.372 nan 8.290 nan 0.000 0.561 76 R N -0.259 120.257 120.500 0.027 0.000 2.502 76 R HA 0.500 4.838 4.340 -0.002 0.000 0.300 76 R C -0.033 176.223 176.300 -0.073 0.000 0.984 76 R CA -0.714 55.376 56.100 -0.017 0.000 0.882 76 R CB 1.452 31.744 30.300 -0.012 0.000 1.180 76 R HN 0.676 nan 8.270 nan 0.000 0.444 77 A N 4.457 127.208 122.820 -0.116 0.000 2.477 77 A HA 0.477 4.795 4.320 -0.002 0.000 0.246 77 A C -0.222 177.123 177.584 -0.398 0.000 1.078 77 A CA 0.047 51.901 52.037 -0.306 0.000 0.770 77 A CB 0.285 19.079 19.000 -0.343 0.000 1.011 77 A HN 0.616 nan 8.150 nan 0.000 0.494 78 L N 2.209 123.107 121.223 -0.541 0.000 2.409 78 L HA 0.562 4.901 4.340 -0.002 0.000 0.272 78 L C -1.307 175.250 176.870 -0.523 0.000 0.980 78 L CA -0.260 54.354 54.840 -0.376 0.000 0.826 78 L CB 1.829 43.785 42.059 -0.171 0.000 1.268 78 L HN 0.696 nan 8.230 nan 0.000 0.407 79 F N 1.209 121.158 119.950 -0.002 0.000 2.492 79 F HA 0.626 5.152 4.527 -0.002 0.000 0.327 79 F C 0.188 175.982 175.800 -0.010 0.000 1.079 79 F CA -0.680 57.313 58.000 -0.012 0.000 0.967 79 F CB 1.739 40.725 39.000 -0.023 0.000 1.169 79 F HN 0.322 nan 8.300 nan 0.000 0.472 80 Q N 0.464 120.371 119.800 0.177 0.000 2.458 80 Q HA 0.300 4.639 4.340 -0.002 0.000 0.282 80 Q C -1.322 174.729 176.000 0.084 0.000 1.106 80 Q CA -1.075 54.787 55.803 0.098 0.000 0.814 80 Q CB 1.886 30.660 28.738 0.061 0.000 1.425 80 Q HN 0.526 nan 8.270 nan 0.000 0.437 81 D N 0.944 121.379 120.400 0.058 0.000 2.515 81 D HA 0.025 4.663 4.640 -0.002 0.000 0.232 81 D C -0.076 176.255 176.300 0.052 0.000 1.157 81 D CA 0.784 54.812 54.000 0.046 0.000 0.871 81 D CB 0.458 41.284 40.800 0.042 0.000 1.200 81 D HN 0.274 nan 8.370 nan 0.000 0.466 82 I N 1.815 122.414 120.570 0.048 0.000 2.312 82 I HA 0.100 4.269 4.170 -0.002 0.000 0.290 82 I C 0.837 177.044 176.117 0.150 0.000 1.008 82 I CA -0.786 60.560 61.300 0.076 0.000 1.226 82 I CB 0.902 38.908 38.000 0.011 0.000 1.371 82 I HN 0.093 nan 8.210 nan 0.000 0.468 83 K N 7.949 128.430 120.400 0.136 0.000 2.412 83 K HA 0.083 4.402 4.320 -0.002 0.000 0.281 83 K C 0.278 176.976 176.600 0.163 0.000 1.027 83 K CA -0.406 55.952 56.287 0.120 0.000 0.989 83 K CB 0.715 33.257 32.500 0.070 0.000 0.935 83 K HN 0.605 nan 8.250 nan 0.000 0.475 84 K N 4.298 124.753 120.400 0.092 0.000 2.336 84 K HA 0.154 4.473 4.320 -0.002 0.000 0.262 84 K C -2.406 174.118 176.600 -0.126 0.000 0.992 84 K CA -1.209 55.030 56.287 -0.080 0.000 0.927 84 K CB 0.065 32.517 32.500 -0.080 0.000 0.956 84 K HN 0.280 nan 8.250 nan 0.000 0.495 85 P HA -0.026 nan 4.420 nan 0.000 0.269 85 P C -0.140 177.122 177.300 -0.064 0.000 1.215 85 P CA 0.004 63.063 63.100 -0.067 0.000 0.780 85 P CB 0.792 32.510 31.700 0.031 0.000 0.898 86 A N 1.670 124.477 122.820 -0.022 0.000 2.125 86 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 86 A C 0.752 178.147 177.584 -0.316 0.000 1.156 86 A CA 1.494 53.459 52.037 -0.121 0.000 0.671 86 A CB -0.387 18.575 19.000 -0.064 0.000 0.794 86 A HN 0.518 nan 8.150 nan 0.000 0.459 87 E N -1.862 118.001 120.200 -0.561 0.000 2.433 87 E HA 0.339 4.688 4.350 -0.002 0.000 0.273 87 E C -0.926 175.232 176.600 -0.737 0.000 0.950 87 E CA -0.577 55.282 56.400 -0.902 0.000 0.796 87 E CB 1.167 29.843 29.700 -1.707 0.000 1.330 87 E HN 0.093 nan 8.360 nan 0.000 0.455 88 D N 0.152 120.173 120.400 -0.632 0.000 2.469 88 D HA 0.104 4.743 4.640 -0.002 0.000 0.240 88 D C -0.495 175.587 176.300 -0.364 0.000 1.087 88 D CA 0.606 54.403 54.000 -0.338 0.000 0.876 88 D CB 1.036 41.722 40.800 -0.191 0.000 1.160 88 D HN 0.281 nan 8.370 nan 0.000 0.497 89 E N -0.107 119.726 120.200 -0.613 0.000 2.218 89 E HA 0.206 4.554 4.350 -0.002 0.000 0.263 89 E C -0.522 175.476 176.600 -1.003 0.000 0.879 89 E CA -0.521 55.537 56.400 -0.569 0.000 0.762 89 E CB 1.527 31.106 29.700 -0.201 0.000 1.166 89 E HN 0.048 nan 8.360 nan 0.000 0.415 90 W N 2.571 123.020 121.300 -1.418 0.000 3.391 90 W HA 0.258 4.918 4.660 -0.001 0.000 0.372 90 W C 1.286 177.526 176.519 -0.465 0.000 1.171 90 W CA 0.338 57.157 57.345 -0.876 0.000 1.862 90 W CB 0.174 29.184 29.460 -0.751 0.000 1.048 90 W HN 0.971 nan 8.180 nan 0.000 0.726 91 G N 1.374 110.060 108.800 -0.190 0.000 2.596 91 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.295 91 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.295 91 G C 0.425 175.464 174.900 0.232 0.000 1.240 91 G CA 0.208 45.349 45.100 0.068 0.000 0.985 91 G HN 0.199 nan 8.290 nan 0.000 0.555 92 K N -0.426 120.110 120.400 0.227 0.000 2.148 92 K HA 0.551 4.869 4.320 -0.002 0.000 0.239 92 K C 1.945 178.800 176.600 0.426 0.000 1.018 92 K CA -0.017 56.443 56.287 0.288 0.000 0.923 92 K CB 0.561 33.171 32.500 0.184 0.000 1.117 92 K HN 0.482 nan 8.250 nan 0.000 0.477 93 T N 1.697 116.511 114.554 0.433 0.000 2.607 93 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 93 T C -1.170 173.673 174.700 0.239 0.000 1.049 93 T CA 1.584 63.904 62.100 0.366 0.000 1.162 93 T CB -0.955 68.008 68.868 0.158 0.000 0.863 93 T HN 0.464 nan 8.240 nan 0.000 0.424 94 P HA -0.041 nan 4.420 nan 0.000 0.219 94 P C 0.987 178.388 177.300 0.168 0.000 1.146 94 P CA 1.004 64.189 63.100 0.142 0.000 0.808 94 P CB -0.100 31.672 31.700 0.119 0.000 0.779 95 D N -0.555 119.961 120.400 0.193 0.000 2.117 95 D HA -0.089 4.550 4.640 -0.002 0.000 0.198 95 D C 1.981 178.416 176.300 0.225 0.000 0.982 95 D CA 1.461 55.571 54.000 0.183 0.000 0.828 95 D CB -0.693 40.205 40.800 0.163 0.000 0.967 95 D HN 0.096 nan 8.370 nan 0.000 0.464 96 A N 0.645 123.654 122.820 0.315 0.000 1.968 96 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 96 A C 2.118 179.818 177.584 0.195 0.000 1.169 96 A CA 1.086 53.300 52.037 0.294 0.000 0.638 96 A CB -0.365 18.954 19.000 0.533 0.000 0.812 96 A HN 0.089 nan 8.150 nan 0.000 0.446 97 M N 0.197 119.953 119.600 0.261 0.000 2.117 97 M HA -0.079 4.400 4.480 -0.002 0.000 0.262 97 M C 1.809 178.221 176.300 0.188 0.000 1.065 97 M CA 1.679 57.133 55.300 0.257 0.000 1.114 97 M CB -0.427 32.268 32.600 0.158 0.000 1.361 97 M HN 0.363 nan 8.290 nan 0.000 0.408 98 K N -0.621 119.870 120.400 0.151 0.000 2.026 98 K HA -0.075 4.244 4.320 -0.002 0.000 0.208 98 K C 1.946 178.608 176.600 0.102 0.000 1.048 98 K CA 1.494 57.853 56.287 0.119 0.000 0.929 98 K CB -0.504 32.060 32.500 0.107 0.000 0.713 98 K HN 0.422 nan 8.250 nan 0.000 0.439 99 A N 1.372 124.255 122.820 0.104 0.000 2.019 99 A HA -0.117 4.202 4.320 -0.002 0.000 0.219 99 A C 2.272 179.856 177.584 -0.000 0.000 1.164 99 A CA 1.812 53.896 52.037 0.079 0.000 0.644 99 A CB -0.516 18.591 19.000 0.178 0.000 0.805 99 A HN 0.362 nan 8.150 nan 0.000 0.449 100 A N -0.759 122.073 122.820 0.019 0.000 1.874 100 A HA 0.011 4.330 4.320 -0.002 0.000 0.214 100 A C 2.207 179.880 177.584 0.148 0.000 1.189 100 A CA 1.662 53.749 52.037 0.084 0.000 0.615 100 A CB -0.474 18.703 19.000 0.295 0.000 0.830 100 A HN 0.577 nan 8.150 nan 0.000 0.443 101 M N -0.066 119.623 119.600 0.149 0.000 2.159 101 M HA -0.074 4.405 4.480 -0.002 0.000 0.263 101 M C 2.152 178.502 176.300 0.082 0.000 1.063 101 M CA 1.667 57.043 55.300 0.126 0.000 1.110 101 M CB -0.229 32.440 32.600 0.114 0.000 1.374 101 M HN 0.399 nan 8.290 nan 0.000 0.411 102 A N 0.471 123.329 122.820 0.062 0.000 1.851 102 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 102 A C 2.041 179.639 177.584 0.024 0.000 1.195 102 A CA 1.897 53.958 52.037 0.040 0.000 0.622 102 A CB -1.307 17.715 19.000 0.035 0.000 0.831 102 A HN 0.600 nan 8.150 nan 0.000 0.444 103 L N -0.367 120.855 121.223 -0.001 0.000 2.081 103 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 103 L C 2.133 179.003 176.870 -0.000 0.000 1.080 103 L CA 2.434 57.249 54.840 -0.040 0.000 0.754 103 L CB -0.586 41.381 42.059 -0.154 0.000 0.893 103 L HN 0.369 nan 8.230 nan 0.000 0.433 104 E N 0.115 120.348 120.200 0.056 0.000 2.047 104 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 104 E C 2.229 178.863 176.600 0.055 0.000 0.987 104 E CA 1.219 57.664 56.400 0.075 0.000 0.799 104 E CB -0.244 29.525 29.700 0.115 0.000 0.752 104 E HN 0.550 nan 8.360 nan 0.000 0.449 105 K N 0.791 121.222 120.400 0.052 0.000 2.147 105 K HA -0.139 4.180 4.320 -0.002 0.000 0.205 105 K C 2.188 178.811 176.600 0.038 0.000 1.049 105 K CA 1.025 57.340 56.287 0.046 0.000 0.936 105 K CB -0.062 32.463 32.500 0.042 0.000 0.722 105 K HN -0.027 nan 8.250 nan 0.000 0.446 106 K N 1.267 121.683 120.400 0.027 0.000 2.097 106 K HA -0.110 4.208 4.320 -0.002 0.000 0.205 106 K C 2.023 178.638 176.600 0.026 0.000 1.050 106 K CA 0.948 57.248 56.287 0.021 0.000 0.938 106 K CB 0.032 32.536 32.500 0.007 0.000 0.718 106 K HN 0.074 nan 8.250 nan 0.000 0.442 107 L N 0.945 122.177 121.223 0.014 0.000 2.072 107 L HA -0.167 4.172 4.340 -0.002 0.000 0.205 107 L C 2.377 179.305 176.870 0.096 0.000 1.079 107 L CA 0.929 55.781 54.840 0.020 0.000 0.752 107 L CB -0.552 41.459 42.059 -0.081 0.000 0.906 107 L HN 0.293 nan 8.230 nan 0.000 0.436 108 N N 0.080 118.832 118.700 0.087 0.000 2.069 108 N HA -0.256 4.483 4.740 -0.002 0.000 0.191 108 N C 1.849 177.408 175.510 0.081 0.000 1.031 108 N CA 1.446 54.553 53.050 0.096 0.000 0.852 108 N CB -0.066 38.465 38.487 0.073 0.000 1.018 108 N HN 0.147 nan 8.380 nan 0.000 0.423 109 Q N 0.335 120.172 119.800 0.063 0.000 2.045 109 Q HA -0.006 4.333 4.340 -0.002 0.000 0.206 109 Q C 1.865 177.903 176.000 0.064 0.000 0.991 109 Q CA 2.309 58.145 55.803 0.054 0.000 0.851 109 Q CB -0.902 27.861 28.738 0.043 0.000 0.911 109 Q HN 0.436 nan 8.270 nan 0.000 0.418 110 A N -0.475 122.389 122.820 0.073 0.000 2.070 110 A HA -0.118 4.201 4.320 -0.002 0.000 0.220 110 A C 2.032 179.671 177.584 0.092 0.000 1.159 110 A CA 1.227 53.313 52.037 0.082 0.000 0.656 110 A CB -0.556 18.502 19.000 0.097 0.000 0.800 110 A HN 0.439 nan 8.150 nan 0.000 0.453 111 L N -1.185 120.103 121.223 0.108 0.000 2.084 111 L HA -0.049 4.290 4.340 -0.002 0.000 0.202 111 L C 2.475 179.404 176.870 0.098 0.000 1.074 111 L CA 0.728 55.627 54.840 0.098 0.000 0.757 111 L CB -0.482 41.655 42.059 0.130 0.000 0.918 111 L HN 0.337 nan 8.230 nan 0.000 0.444 112 L N -0.225 121.049 121.223 0.084 0.000 2.079 112 L HA -0.270 4.068 4.340 -0.002 0.000 0.210 112 L C 2.199 179.130 176.870 0.102 0.000 1.081 112 L CA 1.159 56.046 54.840 0.077 0.000 0.752 112 L CB -0.599 41.489 42.059 0.047 0.000 0.896 112 L HN 0.306 nan 8.230 nan 0.000 0.433 113 D N -0.135 120.311 120.400 0.077 0.000 2.078 113 D HA -0.192 4.447 4.640 -0.002 0.000 0.193 113 D C 1.987 178.324 176.300 0.062 0.000 0.990 113 D CA 1.045 55.081 54.000 0.061 0.000 0.827 113 D CB -0.312 40.516 40.800 0.046 0.000 0.975 113 D HN 0.079 nan 8.370 nan 0.000 0.451 114 L N 0.612 121.872 121.223 0.061 0.000 2.187 114 L HA -0.172 4.167 4.340 -0.002 0.000 0.213 114 L C 2.042 178.947 176.870 0.058 0.000 1.100 114 L CA 1.784 56.648 54.840 0.041 0.000 0.765 114 L CB -0.757 41.319 42.059 0.028 0.000 0.904 114 L HN 0.222 nan 8.230 nan 0.000 0.437 115 H N -0.577 118.499 119.070 0.011 0.000 2.299 115 H HA -0.108 4.447 4.556 -0.002 0.000 0.302 115 H C 1.996 177.332 175.328 0.012 0.000 1.078 115 H CA 1.527 57.585 56.048 0.016 0.000 1.323 115 H CB 0.230 30.006 29.762 0.022 0.000 1.381 115 H HN 0.435 nan 8.280 nan 0.000 0.498 116 A N 1.600 124.489 122.820 0.115 0.000 1.859 116 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 116 A C 2.539 180.112 177.584 -0.019 0.000 1.198 116 A CA 1.836 53.903 52.037 0.050 0.000 0.629 116 A CB -1.187 17.850 19.000 0.062 0.000 0.830 116 A HN 0.455 nan 8.150 nan 0.000 0.446 117 L N 0.153 121.367 121.223 -0.015 0.000 2.089 117 L HA -0.151 4.188 4.340 -0.002 0.000 0.213 117 L C 2.284 179.114 176.870 -0.066 0.000 1.079 117 L CA 2.537 57.355 54.840 -0.036 0.000 0.758 117 L CB -0.975 41.065 42.059 -0.033 0.000 0.891 117 L HN 0.328 nan 8.230 nan 0.000 0.433 118 G N -2.272 106.470 108.800 -0.097 0.000 2.403 118 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.216 118 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.216 118 G C 1.600 176.422 174.900 -0.131 0.000 1.154 118 G CA 0.676 45.703 45.100 -0.122 0.000 0.784 118 G HN 0.448 nan 8.290 nan 0.000 0.538 119 S N 0.847 116.448 115.700 -0.164 0.000 2.368 119 S HA 0.007 4.476 4.470 -0.002 0.000 0.225 119 S C 2.801 177.367 174.600 -0.056 0.000 1.030 119 S CA 1.168 59.302 58.200 -0.109 0.000 0.999 119 S CB -0.346 62.806 63.200 -0.080 0.000 0.844 119 S HN 0.570 nan 8.310 nan 0.000 0.459 120 A N 2.292 125.083 122.820 -0.048 0.000 1.859 120 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 120 A C 1.818 179.381 177.584 -0.036 0.000 1.198 120 A CA 1.320 53.337 52.037 -0.033 0.000 0.629 120 A CB -0.435 18.547 19.000 -0.030 0.000 0.830 120 A HN 0.315 nan 8.150 nan 0.000 0.446 121 R N 0.751 121.224 120.500 -0.046 0.000 2.346 121 R HA 0.047 4.386 4.340 -0.002 0.000 0.225 121 R C 0.408 176.689 176.300 -0.032 0.000 0.987 121 R CA 0.829 56.903 56.100 -0.044 0.000 1.106 121 R CB -1.804 28.459 30.300 -0.062 0.000 1.090 121 R HN 0.832 nan 8.270 nan 0.000 0.502 122 T N -0.991 113.545 114.554 -0.030 0.000 3.433 122 T HA -0.214 4.135 4.350 -0.002 0.000 0.412 122 T C -0.245 174.451 174.700 -0.006 0.000 0.768 122 T CA 0.702 62.791 62.100 -0.019 0.000 2.077 122 T CB -1.328 67.534 68.868 -0.009 0.000 1.700 122 T HN 0.213 nan 8.240 nan 0.000 0.666 123 D N 2.281 122.674 120.400 -0.012 0.000 2.485 123 D HA 0.268 4.907 4.640 -0.002 0.000 0.256 123 D C -0.670 175.643 176.300 0.022 0.000 1.141 123 D CA -2.236 51.781 54.000 0.027 0.000 0.942 123 D CB 1.457 42.281 40.800 0.040 0.000 1.003 123 D HN 0.293 nan 8.370 nan 0.000 0.507 124 P HA -0.174 nan 4.420 nan 0.000 0.220 124 P C 1.355 178.699 177.300 0.073 0.000 1.148 124 P CA 0.830 63.953 63.100 0.039 0.000 0.803 124 P CB 0.305 32.033 31.700 0.047 0.000 0.782 125 H N 0.410 119.493 119.070 0.022 0.000 2.363 125 H HA -0.021 4.533 4.556 -0.002 0.000 0.301 125 H C 1.967 177.331 175.328 0.059 0.000 1.074 125 H CA 0.957 57.026 56.048 0.034 0.000 1.354 125 H CB -0.323 29.444 29.762 0.009 0.000 1.397 125 H HN 0.041 nan 8.280 nan 0.000 0.516 126 L N 0.254 121.500 121.223 0.039 0.000 2.291 126 L HA -0.089 4.250 4.340 -0.002 0.000 0.214 126 L C 2.356 179.248 176.870 0.037 0.000 1.120 126 L CA 0.891 55.731 54.840 0.000 0.000 0.799 126 L CB -0.374 41.721 42.059 0.061 0.000 0.925 126 L HN 0.270 nan 8.230 nan 0.000 0.446 127 C N -0.413 118.878 119.300 -0.014 0.000 2.475 127 C HA -0.072 4.386 4.460 -0.002 0.000 0.279 127 C C 2.338 177.407 174.990 0.131 0.000 1.322 127 C CA 0.778 59.788 59.018 -0.013 0.000 1.734 127 C CB -0.659 26.978 27.740 -0.171 0.000 2.005 127 C HN 0.654 nan 8.230 nan 0.000 0.495 128 D N 0.129 120.553 120.400 0.040 0.000 2.084 128 D HA -0.152 4.487 4.640 -0.002 0.000 0.196 128 D C 1.850 178.127 176.300 -0.037 0.000 0.985 128 D CA 1.093 55.094 54.000 0.001 0.000 0.826 128 D CB -0.389 40.388 40.800 -0.038 0.000 0.978 128 D HN 0.431 nan 8.370 nan 0.000 0.456 129 F N 0.962 120.763 119.950 -0.249 0.000 2.063 129 F HA -0.221 4.305 4.527 -0.002 0.000 0.298 129 F C 2.009 177.754 175.800 -0.092 0.000 1.109 129 F CA 1.621 59.472 58.000 -0.249 0.000 1.212 129 F CB -0.358 38.498 39.000 -0.240 0.000 0.973 129 F HN 0.012 nan 8.300 nan 0.000 0.480 130 L N -0.148 121.187 121.223 0.186 0.000 2.093 130 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 130 L C 2.365 179.279 176.870 0.074 0.000 1.085 130 L CA 1.571 56.489 54.840 0.130 0.000 0.755 130 L CB -0.760 41.426 42.059 0.213 0.000 0.904 130 L HN 0.221 nan 8.230 nan 0.000 0.435 131 E N -0.558 119.666 120.200 0.040 0.000 2.106 131 E HA -0.155 4.193 4.350 -0.002 0.000 0.192 131 E C 2.101 178.662 176.600 -0.065 0.000 0.984 131 E CA 1.678 58.070 56.400 -0.014 0.000 0.806 131 E CB -0.007 29.696 29.700 0.006 0.000 0.750 131 E HN 0.407 nan 8.360 nan 0.000 0.458 132 T N 0.039 114.490 114.554 -0.171 0.000 2.732 132 T HA -0.082 4.266 4.350 -0.002 0.000 0.261 132 T C 1.300 175.870 174.700 -0.216 0.000 1.040 132 T CA 1.122 63.063 62.100 -0.265 0.000 1.145 132 T CB -0.118 68.463 68.868 -0.477 0.000 0.866 132 T HN 0.231 nan 8.240 nan 0.000 0.427 133 H N -1.175 117.777 119.070 -0.196 0.000 2.622 133 H HA 0.363 4.917 4.556 -0.002 0.000 0.269 133 H C 0.867 175.945 175.328 -0.417 0.000 0.977 133 H CA -0.056 55.786 56.048 -0.343 0.000 1.179 133 H CB 0.145 29.571 29.762 -0.561 0.000 1.458 133 H HN 0.404 nan 8.280 nan 0.000 0.531 134 F N -0.883 119.007 119.950 -0.099 0.000 2.658 134 F HA 0.164 4.690 4.527 -0.001 0.000 0.293 134 F C 2.042 177.846 175.800 0.006 0.000 0.986 134 F CA -0.050 57.938 58.000 -0.021 0.000 1.182 134 F CB 0.335 39.337 39.000 0.003 0.000 0.965 134 F HN -0.099 nan 8.300 nan 0.000 0.659 135 L N 0.237 121.563 121.223 0.171 0.000 2.005 135 L HA -0.189 4.150 4.340 -0.002 0.000 0.207 135 L C 1.928 178.825 176.870 0.046 0.000 1.072 135 L CA 1.988 56.876 54.840 0.081 0.000 0.744 135 L CB -0.491 41.566 42.059 -0.002 0.000 0.895 135 L HN 0.110 nan 8.230 nan 0.000 0.433 136 D N -0.485 119.925 120.400 0.018 0.000 2.219 136 D HA -0.178 4.461 4.640 -0.002 0.000 0.205 136 D C 2.076 178.376 176.300 0.001 0.000 0.970 136 D CA 0.721 54.722 54.000 0.001 0.000 0.851 136 D CB 0.239 41.031 40.800 -0.013 0.000 0.943 136 D HN 0.104 nan 8.370 nan 0.000 0.488 137 E N 0.522 120.722 120.200 0.001 0.000 2.051 137 E HA -0.142 4.206 4.350 -0.002 0.000 0.192 137 E C 2.052 178.663 176.600 0.017 0.000 0.991 137 E CA 0.733 57.123 56.400 -0.017 0.000 0.799 137 E CB -0.226 29.433 29.700 -0.068 0.000 0.748 137 E HN 0.410 nan 8.360 nan 0.000 0.449 138 E N 0.431 120.669 120.200 0.063 0.000 2.051 138 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 138 E C 2.333 178.962 176.600 0.049 0.000 0.991 138 E CA 0.644 57.091 56.400 0.078 0.000 0.799 138 E CB -0.333 29.439 29.700 0.119 0.000 0.748 138 E HN 0.083 nan 8.360 nan 0.000 0.449 139 V N 1.349 121.285 119.914 0.035 0.000 2.332 139 V HA -0.268 3.850 4.120 -0.002 0.000 0.248 139 V C 2.353 178.455 176.094 0.013 0.000 1.055 139 V CA 1.867 64.180 62.300 0.022 0.000 1.038 139 V CB -0.399 31.431 31.823 0.010 0.000 0.651 139 V HN 0.184 nan 8.190 nan 0.000 0.450 140 K N -0.478 119.925 120.400 0.005 0.000 2.002 140 K HA -0.174 4.145 4.320 -0.002 0.000 0.209 140 K C 2.086 178.685 176.600 -0.002 0.000 1.048 140 K CA 1.490 57.773 56.287 -0.007 0.000 0.930 140 K CB -0.462 32.027 32.500 -0.018 0.000 0.714 140 K HN 0.279 nan 8.250 nan 0.000 0.438 141 L N 1.630 122.857 121.223 0.006 0.000 2.012 141 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 141 L C 1.803 178.704 176.870 0.052 0.000 1.073 141 L CA 1.675 56.526 54.840 0.019 0.000 0.748 141 L CB -0.492 41.575 42.059 0.013 0.000 0.891 141 L HN 0.224 nan 8.230 nan 0.000 0.431 142 I N -0.331 120.269 120.570 0.051 0.000 2.179 142 I HA -0.306 3.863 4.170 -0.002 0.000 0.242 142 I C 2.464 178.606 176.117 0.041 0.000 1.088 142 I CA 1.595 62.931 61.300 0.059 0.000 1.357 142 I CB -0.447 37.584 38.000 0.052 0.000 1.051 142 I HN 0.284 nan 8.210 nan 0.000 0.409 143 K N 1.683 122.094 120.400 0.018 0.000 2.152 143 K HA -0.196 4.123 4.320 -0.002 0.000 0.206 143 K C 1.883 178.468 176.600 -0.026 0.000 1.048 143 K CA 1.607 57.892 56.287 -0.003 0.000 0.933 143 K CB -0.170 32.323 32.500 -0.011 0.000 0.721 143 K HN 0.127 nan 8.250 nan 0.000 0.447 144 K N -0.079 120.304 120.400 -0.028 0.000 1.985 144 K HA -0.036 4.283 4.320 -0.002 0.000 0.210 144 K C 2.080 178.613 176.600 -0.112 0.000 1.047 144 K CA 2.151 58.378 56.287 -0.100 0.000 0.932 144 K CB -0.154 32.325 32.500 -0.034 0.000 0.716 144 K HN 0.167 nan 8.250 nan 0.000 0.439 145 M N -0.161 119.488 119.600 0.082 0.000 2.267 145 M HA -0.123 4.356 4.480 -0.002 0.000 0.263 145 M C 2.188 178.554 176.300 0.110 0.000 1.063 145 M CA 1.645 57.059 55.300 0.190 0.000 1.090 145 M CB -0.592 32.150 32.600 0.237 0.000 1.392 145 M HN 0.340 nan 8.290 nan 0.000 0.422 146 G N 0.870 109.699 108.800 0.048 0.000 2.433 146 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.216 146 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.216 146 G C 1.162 176.069 174.900 0.011 0.000 1.186 146 G CA 0.956 46.074 45.100 0.030 0.000 0.779 146 G HN 0.397 nan 8.290 nan 0.000 0.543 147 D N 0.034 120.410 120.400 -0.039 0.000 2.123 147 D HA -0.114 4.524 4.640 -0.002 0.000 0.196 147 D C 2.130 178.416 176.300 -0.024 0.000 0.992 147 D CA 0.910 54.873 54.000 -0.063 0.000 0.833 147 D CB -0.262 40.460 40.800 -0.130 0.000 0.954 147 D HN 0.240 nan 8.370 nan 0.000 0.455 148 H N 0.973 120.024 119.070 -0.032 0.000 2.267 148 H HA -0.058 4.497 4.556 -0.002 0.000 0.297 148 H C 2.598 177.906 175.328 -0.034 0.000 1.080 148 H CA 0.688 56.692 56.048 -0.074 0.000 1.278 148 H CB -0.723 28.954 29.762 -0.141 0.000 1.365 148 H HN 0.140 nan 8.280 nan 0.000 0.489 149 L N 0.062 121.367 121.223 0.138 0.000 2.043 149 L HA -0.213 4.126 4.340 -0.002 0.000 0.212 149 L C 2.540 179.467 176.870 0.096 0.000 1.075 149 L CA 1.746 56.648 54.840 0.104 0.000 0.752 149 L CB -0.612 41.502 42.059 0.091 0.000 0.891 149 L HN 0.293 nan 8.230 nan 0.000 0.432 150 T N -0.803 113.787 114.554 0.061 0.000 2.788 150 T HA -0.138 4.211 4.350 -0.002 0.000 0.268 150 T C 1.693 176.439 174.700 0.077 0.000 1.044 150 T CA 1.303 63.429 62.100 0.044 0.000 1.139 150 T CB -0.206 68.669 68.868 0.012 0.000 0.867 150 T HN 0.330 nan 8.240 nan 0.000 0.454 151 N N 1.023 119.764 118.700 0.070 0.000 2.207 151 N HA 0.113 4.852 4.740 -0.002 0.000 0.182 151 N C 1.954 177.502 175.510 0.064 0.000 1.020 151 N CA 0.671 53.758 53.050 0.061 0.000 0.858 151 N CB -0.311 38.208 38.487 0.053 0.000 0.991 151 N HN 0.342 nan 8.380 nan 0.000 0.427 152 L N 0.602 121.865 121.223 0.067 0.000 2.017 152 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 152 L C 2.517 179.433 176.870 0.077 0.000 1.073 152 L CA 1.204 56.075 54.840 0.050 0.000 0.745 152 L CB -0.793 41.291 42.059 0.042 0.000 0.894 152 L HN 0.333 nan 8.230 nan 0.000 0.432 153 H N 0.918 120.002 119.070 0.023 0.000 2.387 153 H HA -0.180 4.375 4.556 -0.002 0.000 0.299 153 H C 2.336 177.675 175.328 0.018 0.000 1.090 153 H CA 1.589 57.652 56.048 0.024 0.000 1.332 153 H CB 0.128 29.906 29.762 0.026 0.000 1.386 153 H HN 0.215 nan 8.280 nan 0.000 0.516 154 R N 0.302 120.893 120.500 0.151 0.000 2.189 154 R HA -0.069 4.270 4.340 -0.002 0.000 0.223 154 R C 0.484 176.796 176.300 0.020 0.000 1.092 154 R CA 0.135 56.290 56.100 0.091 0.000 0.989 154 R CB -0.070 30.279 30.300 0.082 0.000 0.876 154 R HN 0.091 nan 8.270 nan 0.000 0.457 155 L N 0.994 122.219 121.223 0.004 0.000 2.511 155 L HA 0.149 4.488 4.340 -0.002 0.000 0.239 155 L C 0.811 177.662 176.870 -0.033 0.000 1.400 155 L CA 0.436 55.270 54.840 -0.010 0.000 1.226 155 L CB 0.739 42.795 42.059 -0.005 0.000 1.475 155 L HN 0.254 nan 8.230 nan 0.000 0.428 156 G N -1.295 107.480 108.800 -0.042 0.000 2.652 156 G HA2 0.316 4.274 3.960 -0.002 0.000 0.187 156 G HA3 0.316 4.274 3.960 -0.002 0.000 0.187 156 G C 0.668 175.549 174.900 -0.033 0.000 1.219 156 G CA 0.491 45.559 45.100 -0.054 0.000 0.667 156 G HN 0.460 nan 8.290 nan 0.000 0.781 157 G N 0.805 109.589 108.800 -0.027 0.000 3.137 157 G HA2 0.469 4.428 3.960 -0.002 0.000 0.163 157 G HA3 0.469 4.428 3.960 -0.002 0.000 0.163 157 G C -0.241 174.656 174.900 -0.003 0.000 1.602 157 G CA 0.624 45.716 45.100 -0.012 0.000 1.067 157 G HN 0.231 nan 8.290 nan 0.000 0.568 158 P HA -0.061 nan 4.420 nan 0.000 0.216 158 P C 0.481 177.785 177.300 0.007 0.000 1.150 158 P CA 1.090 64.194 63.100 0.005 0.000 0.837 158 P CB 0.145 31.849 31.700 0.008 0.000 0.786 159 E N -0.390 119.816 120.200 0.011 0.000 2.368 159 E HA 0.314 4.663 4.350 -0.002 0.000 0.283 159 E C 1.386 177.992 176.600 0.010 0.000 1.476 159 E CA -0.338 56.070 56.400 0.013 0.000 1.786 159 E CB -0.095 29.618 29.700 0.022 0.000 1.518 159 E HN 0.194 nan 8.360 nan 0.000 0.456 160 A N 0.856 123.679 122.820 0.004 0.000 1.929 160 A HA 0.059 4.378 4.320 -0.002 0.000 0.216 160 A C 1.586 179.171 177.584 0.002 0.000 1.176 160 A CA 0.921 52.958 52.037 0.001 0.000 0.628 160 A CB -0.398 18.601 19.000 -0.002 0.000 0.816 160 A HN 0.456 nan 8.150 nan 0.000 0.444 161 G N 0.000 108.801 108.800 0.002 0.000 5.446 161 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 161 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 161 G CA 0.000 45.101 45.100 0.001 0.000 0.502 161 G HN 0.000 nan 8.290 nan 0.000 0.925