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 2nyb_1_D DATA FIRST_RESID 1 DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK DATA SEQUENCE SLEEIIRSSE GGVFNNAAEV WNHTFYWNCL APNAGGEPTG KVAEAIAASF DATA SEQUENCE GSFADFKAQF TDAAIKNFGS GWTWLVKNSD GKLAIVSTSN AGTPLTTDAT DATA SEQUENCE PLLTVDVWEH AYYIDYRNAR PGYLEHFWAL VNWEFVAKNL AA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.524 174.600 -0.126 0.000 1.055 1 S CA 0.000 58.142 58.200 -0.096 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 F N 1.933 121.899 119.950 0.028 0.000 2.518 2 F HA 0.450 4.977 4.527 -0.001 0.000 0.359 2 F C 1.325 177.127 175.800 0.004 0.000 1.118 2 F CA 0.584 58.600 58.000 0.026 0.000 1.287 2 F CB 0.507 39.531 39.000 0.040 0.000 1.132 2 F HN 0.606 nan 8.300 nan 0.000 0.587 3 E N 1.925 122.238 120.200 0.189 0.000 2.343 3 E HA 0.327 4.677 4.350 -0.001 0.000 0.270 3 E C -1.452 175.171 176.600 0.040 0.000 0.895 3 E CA -1.434 55.011 56.400 0.076 0.000 0.767 3 E CB 2.675 32.393 29.700 0.031 0.000 1.248 3 E HN 0.301 nan 8.360 nan 0.000 0.440 4 L N 3.591 124.777 121.223 -0.061 0.000 2.500 4 L HA 0.177 4.517 4.340 -0.001 0.000 0.272 4 L C -2.303 174.539 176.870 -0.048 0.000 1.149 4 L CA -0.951 53.787 54.840 -0.169 0.000 0.897 4 L CB -0.267 41.587 42.059 -0.341 0.000 1.178 4 L HN 0.288 nan 8.230 nan 0.000 0.473 5 P HA 0.197 nan 4.420 nan 0.000 0.268 5 P C -0.823 176.529 177.300 0.087 0.000 1.205 5 P CA -0.315 62.820 63.100 0.058 0.000 0.771 5 P CB 0.538 32.290 31.700 0.087 0.000 0.858 6 A N 2.992 125.824 122.820 0.020 0.000 2.561 6 A HA 0.077 4.397 4.320 -0.001 0.000 0.234 6 A C 0.167 177.619 177.584 -0.219 0.000 1.055 6 A CA -0.179 51.828 52.037 -0.051 0.000 0.756 6 A CB -0.489 18.457 19.000 -0.089 0.000 0.986 6 A HN 0.623 nan 8.150 nan 0.000 0.505 7 L N 3.980 124.880 121.223 -0.539 0.000 2.490 7 L HA 0.241 4.581 4.340 -0.001 0.000 0.274 7 L C -1.419 174.999 176.870 -0.753 0.000 1.201 7 L CA -0.846 53.439 54.840 -0.925 0.000 0.869 7 L CB 0.456 41.710 42.059 -1.341 0.000 1.123 7 L HN 0.507 nan 8.230 nan 0.000 0.484 8 P HA 0.026 nan 4.420 nan 0.000 0.242 8 P C -1.673 175.321 177.300 -0.510 0.000 1.197 8 P CA 0.775 63.492 63.100 -0.639 0.000 0.765 8 P CB -0.113 31.292 31.700 -0.491 0.000 0.936 9 Y N -4.209 115.977 120.300 -0.190 0.000 2.725 9 Y HA 0.700 5.250 4.550 -0.001 0.000 0.333 9 Y C -0.305 175.489 175.900 -0.176 0.000 1.242 9 Y CA -2.886 55.124 58.100 -0.151 0.000 1.059 9 Y CB -0.018 38.367 38.460 -0.125 0.000 1.306 9 Y HN -0.242 nan 8.280 nan 0.000 0.454 10 A N 1.500 124.380 122.820 0.099 0.000 2.466 10 A HA 0.264 4.583 4.320 -0.001 0.000 0.238 10 A C 0.938 178.548 177.584 0.044 0.000 1.074 10 A CA -0.398 51.651 52.037 0.019 0.000 0.774 10 A CB 0.282 19.288 19.000 0.010 0.000 1.015 10 A HN 0.722 nan 8.150 nan 0.000 0.498 11 K N 0.824 121.204 120.400 -0.033 0.000 2.280 11 K HA -0.118 4.202 4.320 -0.001 0.000 0.202 11 K C 0.530 177.136 176.600 0.009 0.000 1.047 11 K CA 1.601 57.865 56.287 -0.039 0.000 0.942 11 K CB -0.112 32.352 32.500 -0.061 0.000 0.739 11 K HN 0.890 nan 8.250 nan 0.000 0.457 12 D N -0.680 119.724 120.400 0.007 0.000 2.363 12 D HA 0.107 4.746 4.640 -0.001 0.000 0.214 12 D C 1.267 177.562 176.300 -0.008 0.000 1.093 12 D CA 0.128 54.131 54.000 0.005 0.000 0.837 12 D CB 0.120 40.919 40.800 -0.002 0.000 0.948 12 D HN -0.046 nan 8.370 nan 0.000 0.507 13 A N 0.567 123.379 122.820 -0.014 0.000 2.067 13 A HA 0.023 4.343 4.320 -0.001 0.000 0.219 13 A C 2.055 179.567 177.584 -0.120 0.000 1.158 13 A CA 0.665 52.662 52.037 -0.067 0.000 0.661 13 A CB -0.509 18.446 19.000 -0.075 0.000 0.801 13 A HN 0.347 nan 8.150 nan 0.000 0.452 14 L N -0.853 120.305 121.223 -0.108 0.000 2.607 14 L HA 0.262 4.602 4.340 -0.001 0.000 0.228 14 L C 1.215 178.118 176.870 0.055 0.000 1.123 14 L CA -0.136 54.674 54.840 -0.050 0.000 0.890 14 L CB -0.427 41.599 42.059 -0.055 0.000 1.103 14 L HN 0.327 nan 8.230 nan 0.000 0.468 15 A N 1.583 124.406 122.820 0.005 0.000 2.445 15 A HA 0.293 4.613 4.320 -0.001 0.000 0.242 15 A C -1.236 176.262 177.584 -0.142 0.000 1.075 15 A CA -0.718 51.295 52.037 -0.039 0.000 0.777 15 A CB -0.198 18.783 19.000 -0.032 0.000 1.013 15 A HN 0.062 nan 8.150 nan 0.000 0.493 16 P HA 0.014 nan 4.420 nan 0.000 0.255 16 P C 0.591 177.783 177.300 -0.181 0.000 1.248 16 P CA 0.566 63.535 63.100 -0.218 0.000 0.807 16 P CB 0.030 31.600 31.700 -0.216 0.000 1.150 17 H N 0.563 119.708 119.070 0.124 0.000 2.321 17 H HA 0.086 4.642 4.556 -0.000 0.000 0.300 17 H C 0.991 176.496 175.328 0.294 0.000 1.087 17 H CA 0.964 57.151 56.048 0.232 0.000 1.319 17 H CB 0.011 29.930 29.762 0.262 0.000 1.379 17 H HN 0.222 nan 8.280 nan 0.000 0.501 18 I N 1.566 122.335 120.570 0.331 0.000 2.478 18 I HA 0.080 4.250 4.170 -0.001 0.000 0.287 18 I C 0.114 176.346 176.117 0.192 0.000 1.042 18 I CA -0.656 60.842 61.300 0.331 0.000 1.067 18 I CB 2.030 40.278 38.000 0.412 0.000 1.233 18 I HN 0.061 nan 8.210 nan 0.000 0.431 19 S N 4.459 120.248 115.700 0.148 0.000 2.593 19 S HA 0.385 4.854 4.470 -0.001 0.000 0.269 19 S C 1.306 175.974 174.600 0.114 0.000 1.334 19 S CA 0.004 58.255 58.200 0.085 0.000 1.015 19 S CB 1.702 64.930 63.200 0.045 0.000 0.912 19 S HN 0.739 nan 8.310 nan 0.000 0.541 20 A N 0.789 123.653 122.820 0.072 0.000 1.940 20 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 20 A C 2.147 179.791 177.584 0.100 0.000 1.176 20 A CA 1.849 53.926 52.037 0.067 0.000 0.631 20 A CB -1.219 17.800 19.000 0.033 0.000 0.814 20 A HN 1.023 nan 8.150 nan 0.000 0.446 21 E N -0.850 119.423 120.200 0.121 0.000 2.077 21 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 21 E C 1.978 178.764 176.600 0.309 0.000 0.989 21 E CA 1.660 58.178 56.400 0.197 0.000 0.800 21 E CB -0.179 29.635 29.700 0.191 0.000 0.746 21 E HN 0.553 nan 8.360 nan 0.000 0.452 22 T N 1.597 116.314 114.554 0.270 0.000 2.720 22 T HA -0.146 4.204 4.350 -0.001 0.000 0.268 22 T C 1.815 176.766 174.700 0.418 0.000 1.037 22 T CA 1.168 63.477 62.100 0.348 0.000 1.144 22 T CB -0.088 68.978 68.868 0.330 0.000 0.864 22 T HN 0.167 nan 8.240 nan 0.000 0.444 23 I N 1.547 122.300 120.570 0.305 0.000 2.226 23 I HA -0.100 4.069 4.170 -0.001 0.000 0.245 23 I C 2.519 178.751 176.117 0.192 0.000 1.100 23 I CA 1.304 62.731 61.300 0.212 0.000 1.374 23 I CB -1.170 36.857 38.000 0.044 0.000 1.057 23 I HN 0.299 nan 8.210 nan 0.000 0.413 24 E N 0.030 120.307 120.200 0.127 0.000 2.118 24 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 24 E C 2.248 178.810 176.600 -0.064 0.000 0.992 24 E CA 1.505 57.902 56.400 -0.005 0.000 0.804 24 E CB -0.223 29.408 29.700 -0.116 0.000 0.741 24 E HN 0.548 nan 8.360 nan 0.000 0.458 25 Y N -0.441 119.974 120.300 0.191 0.000 2.262 25 Y HA -0.045 4.505 4.550 -0.001 0.000 0.295 25 Y C 2.456 178.587 175.900 0.385 0.000 1.121 25 Y CA 1.210 59.443 58.100 0.222 0.000 1.144 25 Y CB -0.531 38.051 38.460 0.204 0.000 1.043 25 Y HN 0.212 nan 8.280 nan 0.000 0.528 26 H N -1.776 117.583 119.070 0.482 0.000 2.326 26 H HA -0.237 4.318 4.556 -0.001 0.000 0.301 26 H C 1.988 177.666 175.328 0.583 0.000 1.081 26 H CA 1.661 58.008 56.048 0.498 0.000 1.334 26 H CB -0.100 30.061 29.762 0.666 0.000 1.385 26 H HN 0.378 nan 8.280 nan 0.000 0.504 27 Y N 0.196 120.749 120.300 0.422 0.000 2.201 27 Y HA 0.053 4.603 4.550 -0.001 0.000 0.292 27 Y C 2.582 178.545 175.900 0.105 0.000 1.119 27 Y CA 1.469 59.680 58.100 0.185 0.000 1.127 27 Y CB -0.558 37.657 38.460 -0.409 0.000 1.019 27 Y HN 0.163 nan 8.280 nan 0.000 0.514 28 G N 0.117 108.952 108.800 0.058 0.000 2.484 28 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.218 28 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.218 28 G C 1.545 176.368 174.900 -0.129 0.000 1.130 28 G CA 0.625 45.663 45.100 -0.103 0.000 0.784 28 G HN 0.211 nan 8.290 nan 0.000 0.543 29 K N -0.567 119.805 120.400 -0.045 0.000 2.324 29 K HA 0.185 4.505 4.320 -0.001 0.000 0.222 29 K C 2.049 178.544 176.600 -0.175 0.000 1.107 29 K CA 0.139 56.358 56.287 -0.113 0.000 0.873 29 K CB -0.684 31.767 32.500 -0.082 0.000 1.270 29 K HN 0.215 nan 8.250 nan 0.000 0.456 30 H N 0.448 119.449 119.070 -0.116 0.000 2.290 30 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 30 H C 2.206 177.367 175.328 -0.278 0.000 1.087 30 H CA 1.853 57.710 56.048 -0.318 0.000 1.291 30 H CB -0.157 29.360 29.762 -0.409 0.000 1.369 30 H HN 0.417 nan 8.280 nan 0.000 0.492 31 H N 0.345 119.381 119.070 -0.057 0.000 2.353 31 H HA -0.157 4.398 4.556 -0.001 0.000 0.300 31 H C 2.571 177.850 175.328 -0.081 0.000 1.090 31 H CA 1.131 57.155 56.048 -0.040 0.000 1.327 31 H CB 0.412 30.221 29.762 0.077 0.000 1.383 31 H HN 0.178 nan 8.280 nan 0.000 0.508 32 Q N 0.113 119.838 119.800 -0.125 0.000 2.096 32 Q HA -0.126 4.214 4.340 -0.001 0.000 0.204 32 Q C 2.255 178.182 176.000 -0.120 0.000 0.982 32 Q CA 2.370 58.056 55.803 -0.194 0.000 0.850 32 Q CB -0.334 28.266 28.738 -0.230 0.000 0.901 32 Q HN 0.350 nan 8.270 nan 0.000 0.422 33 T N -0.242 114.212 114.554 -0.167 0.000 2.788 33 T HA -0.138 4.212 4.350 -0.001 0.000 0.268 33 T C 1.106 175.729 174.700 -0.127 0.000 1.044 33 T CA 1.362 63.345 62.100 -0.195 0.000 1.139 33 T CB -0.407 68.270 68.868 -0.318 0.000 0.867 33 T HN 0.327 nan 8.240 nan 0.000 0.454 34 Y N 1.115 121.386 120.300 -0.048 0.000 2.165 34 Y HA -0.110 4.440 4.550 -0.000 0.000 0.286 34 Y C 2.558 178.446 175.900 -0.020 0.000 1.155 34 Y CA 0.108 58.193 58.100 -0.025 0.000 1.164 34 Y CB -1.113 37.343 38.460 -0.006 0.000 0.978 34 Y HN 0.020 nan 8.280 nan 0.000 0.513 35 V N -0.866 119.130 119.914 0.137 0.000 2.295 35 V HA -0.315 3.805 4.120 -0.001 0.000 0.246 35 V C 2.238 178.371 176.094 0.064 0.000 1.049 35 V CA 2.401 64.741 62.300 0.067 0.000 1.024 35 V CB -1.164 30.666 31.823 0.011 0.000 0.648 35 V HN 0.416 nan 8.190 nan 0.000 0.447 36 T N 0.516 115.086 114.554 0.027 0.000 2.684 36 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 36 T C 1.831 176.553 174.700 0.037 0.000 1.036 36 T CA 1.841 63.952 62.100 0.019 0.000 1.148 36 T CB -0.404 68.452 68.868 -0.020 0.000 0.863 36 T HN 0.436 nan 8.240 nan 0.000 0.436 37 N N 1.135 119.857 118.700 0.037 0.000 2.188 37 N HA -0.012 4.728 4.740 -0.001 0.000 0.184 37 N C 1.719 177.269 175.510 0.065 0.000 1.018 37 N CA 0.524 53.603 53.050 0.049 0.000 0.858 37 N CB -0.688 37.830 38.487 0.053 0.000 0.989 37 N HN 0.209 nan 8.380 nan 0.000 0.426 38 L N 1.603 122.868 121.223 0.070 0.000 1.989 38 L HA -0.134 4.206 4.340 -0.001 0.000 0.211 38 L C 1.458 178.394 176.870 0.110 0.000 1.071 38 L CA 1.745 56.617 54.840 0.053 0.000 0.749 38 L CB -1.011 41.039 42.059 -0.014 0.000 0.890 38 L HN 0.172 nan 8.230 nan 0.000 0.431 39 N N -0.548 118.238 118.700 0.143 0.000 2.061 39 N HA -0.235 4.505 4.740 -0.001 0.000 0.193 39 N C 1.472 177.048 175.510 0.110 0.000 1.030 39 N CA 1.502 54.647 53.050 0.158 0.000 0.856 39 N CB -0.232 38.333 38.487 0.130 0.000 1.023 39 N HN 0.443 nan 8.380 nan 0.000 0.424 40 N N 0.889 119.637 118.700 0.081 0.000 2.166 40 N HA -0.076 4.664 4.740 -0.001 0.000 0.186 40 N C 1.713 177.269 175.510 0.076 0.000 1.019 40 N CA 0.727 53.817 53.050 0.066 0.000 0.856 40 N CB -0.311 38.205 38.487 0.048 0.000 0.993 40 N HN 0.271 nan 8.380 nan 0.000 0.426 41 L N 0.826 122.099 121.223 0.082 0.000 2.156 41 L HA 0.003 4.343 4.340 -0.001 0.000 0.208 41 L C 2.054 179.002 176.870 0.129 0.000 1.095 41 L CA 0.745 55.639 54.840 0.090 0.000 0.770 41 L CB -0.251 41.849 42.059 0.069 0.000 0.914 41 L HN 0.204 nan 8.230 nan 0.000 0.439 42 I N -3.547 117.112 120.570 0.149 0.000 3.603 42 I HA 0.031 4.200 4.170 -0.001 0.000 0.297 42 I C 1.136 177.359 176.117 0.175 0.000 1.269 42 I CA -0.113 61.317 61.300 0.217 0.000 1.361 42 I CB -0.114 38.043 38.000 0.262 0.000 1.063 42 I HN -0.042 nan 8.210 nan 0.000 0.448 43 K N 2.816 123.291 120.400 0.125 0.000 2.419 43 K HA 0.184 4.504 4.320 -0.001 0.000 0.282 43 K C 1.070 177.717 176.600 0.077 0.000 1.056 43 K CA 1.089 57.429 56.287 0.088 0.000 1.035 43 K CB 0.008 32.548 32.500 0.067 0.000 0.921 43 K HN 0.573 nan 8.250 nan 0.000 0.472 44 G N 2.615 111.453 108.800 0.063 0.000 2.143 44 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.249 44 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.249 44 G C 0.106 175.035 174.900 0.047 0.000 0.981 44 G CA 0.584 45.712 45.100 0.047 0.000 0.665 44 G HN 0.806 nan 8.290 nan 0.000 0.528 45 T N -3.671 110.926 114.554 0.071 0.000 2.938 45 T HA 0.799 5.149 4.350 -0.001 0.000 0.285 45 T C 1.559 176.254 174.700 -0.009 0.000 1.028 45 T CA 0.361 62.490 62.100 0.050 0.000 1.005 45 T CB 1.713 70.670 68.868 0.148 0.000 1.157 45 T HN 1.353 nan 8.240 nan 0.000 0.550 46 A N -0.285 122.447 122.820 -0.147 0.000 2.172 46 A HA 0.169 4.489 4.320 -0.001 0.000 0.216 46 A C 1.540 179.001 177.584 -0.205 0.000 1.154 46 A CA 0.735 52.641 52.037 -0.219 0.000 0.701 46 A CB -1.161 17.640 19.000 -0.330 0.000 0.789 46 A HN 0.733 nan 8.150 nan 0.000 0.465 47 F N 0.092 120.079 119.950 0.062 0.000 2.512 47 F HA 0.130 4.656 4.527 -0.001 0.000 0.296 47 F C 1.186 177.046 175.800 0.099 0.000 1.110 47 F CA 0.090 58.142 58.000 0.086 0.000 1.446 47 F CB -0.175 38.886 39.000 0.102 0.000 1.092 47 F HN 0.235 nan 8.300 nan 0.000 0.554 48 E N 0.012 120.346 120.200 0.223 0.000 2.417 48 E HA 0.287 4.637 4.350 -0.001 0.000 0.261 48 E C 1.177 177.824 176.600 0.078 0.000 1.000 48 E CA 0.837 57.318 56.400 0.136 0.000 0.919 48 E CB 0.190 29.941 29.700 0.084 0.000 0.955 48 E HN 0.449 nan 8.360 nan 0.000 0.455 49 G N 4.137 112.954 108.800 0.029 0.000 2.258 49 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.233 49 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.233 49 G C 0.035 174.963 174.900 0.046 0.000 1.006 49 G CA -0.081 45.020 45.100 0.002 0.000 0.620 49 G HN 0.463 nan 8.290 nan 0.000 0.511 50 K N 1.838 122.317 120.400 0.132 0.000 2.202 50 K HA 0.523 4.842 4.320 -0.001 0.000 0.264 50 K C 1.107 177.863 176.600 0.259 0.000 1.010 50 K CA 0.385 56.781 56.287 0.182 0.000 0.940 50 K CB 1.199 33.842 32.500 0.237 0.000 0.983 50 K HN 0.703 nan 8.250 nan 0.000 0.475 51 S N 0.938 116.775 115.700 0.230 0.000 2.600 51 S HA 0.121 4.591 4.470 -0.001 0.000 0.265 51 S C 1.672 176.447 174.600 0.292 0.000 1.325 51 S CA -0.593 57.780 58.200 0.289 0.000 1.002 51 S CB 0.366 63.681 63.200 0.193 0.000 0.921 51 S HN 0.518 nan 8.310 nan 0.000 0.554 52 L N 0.658 122.041 121.223 0.266 0.000 2.013 52 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 52 L C 2.800 179.656 176.870 -0.023 0.000 1.073 52 L CA 1.883 56.748 54.840 0.042 0.000 0.753 52 L CB -0.803 41.292 42.059 0.060 0.000 0.890 52 L HN 0.724 nan 8.230 nan 0.000 0.432 53 E N 0.081 120.276 120.200 -0.009 0.000 2.058 53 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 53 E C 2.092 178.658 176.600 -0.056 0.000 0.997 53 E CA 1.336 57.660 56.400 -0.126 0.000 0.801 53 E CB -0.111 29.537 29.700 -0.087 0.000 0.746 53 E HN 0.451 nan 8.360 nan 0.000 0.450 54 E N 0.126 120.346 120.200 0.033 0.000 2.051 54 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 54 E C 2.128 178.793 176.600 0.108 0.000 0.991 54 E CA 1.049 57.493 56.400 0.074 0.000 0.799 54 E CB -0.165 29.602 29.700 0.112 0.000 0.748 54 E HN 0.274 nan 8.360 nan 0.000 0.449 55 I N 0.867 121.501 120.570 0.107 0.000 2.179 55 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 55 I C 2.347 178.456 176.117 -0.014 0.000 1.088 55 I CA 1.052 62.390 61.300 0.064 0.000 1.357 55 I CB -0.255 37.721 38.000 -0.041 0.000 1.051 55 I HN 0.105 nan 8.210 nan 0.000 0.409 56 I N 0.443 120.969 120.570 -0.073 0.000 2.264 56 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 56 I C 2.248 178.436 176.117 0.118 0.000 1.111 56 I CA 1.492 62.751 61.300 -0.067 0.000 1.382 56 I CB -0.323 37.516 38.000 -0.268 0.000 1.060 56 I HN 0.169 nan 8.210 nan 0.000 0.418 57 R N -0.012 120.514 120.500 0.043 0.000 2.310 57 R HA 0.072 4.412 4.340 -0.001 0.000 0.202 57 R C 1.096 177.442 176.300 0.077 0.000 0.933 57 R CA 0.814 56.939 56.100 0.040 0.000 1.054 57 R CB 0.102 30.396 30.300 -0.009 0.000 0.985 57 R HN 0.376 nan 8.270 nan 0.000 0.489 58 S N -1.354 114.432 115.700 0.143 0.000 3.031 58 S HA 0.135 4.604 4.470 -0.001 0.000 0.253 58 S C 0.003 174.790 174.600 0.311 0.000 0.996 58 S CA -0.630 57.696 58.200 0.210 0.000 1.098 58 S CB 0.516 63.872 63.200 0.259 0.000 1.042 58 S HN 0.104 nan 8.310 nan 0.000 0.593 59 S N 0.712 116.528 115.700 0.193 0.000 2.661 59 S HA 0.879 5.349 4.470 -0.001 0.000 0.285 59 S C -1.076 173.574 174.600 0.083 0.000 1.138 59 S CA -0.661 57.622 58.200 0.139 0.000 0.855 59 S CB 2.076 65.179 63.200 -0.162 0.000 1.136 59 S HN 0.546 nan 8.310 nan 0.000 0.484 60 E N -0.400 119.844 120.200 0.074 0.000 2.458 60 E HA 0.774 5.124 4.350 -0.001 0.000 0.278 60 E C 0.546 177.199 176.600 0.088 0.000 1.004 60 E CA -0.431 55.975 56.400 0.009 0.000 0.823 60 E CB 0.346 30.017 29.700 -0.047 0.000 1.396 60 E HN 1.718 nan 8.360 nan 0.000 0.463 61 G N -0.035 108.815 108.800 0.083 0.000 2.566 61 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.280 61 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.280 61 G C 0.976 175.966 174.900 0.150 0.000 1.225 61 G CA 0.877 46.042 45.100 0.109 0.000 0.966 61 G HN 1.349 nan 8.290 nan 0.000 0.560 62 G N -0.896 107.970 108.800 0.111 0.000 2.440 62 G HA2 0.058 4.018 3.960 -0.001 0.000 0.218 62 G HA3 0.058 4.018 3.960 -0.001 0.000 0.218 62 G C 1.914 176.852 174.900 0.062 0.000 1.154 62 G CA 2.589 47.750 45.100 0.101 0.000 0.767 62 G HN 1.322 nan 8.290 nan 0.000 0.552 63 V N 0.356 120.279 119.914 0.015 0.000 2.287 63 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 63 V C 2.315 178.340 176.094 -0.115 0.000 1.053 63 V CA 1.980 64.214 62.300 -0.111 0.000 1.027 63 V CB -0.660 30.976 31.823 -0.312 0.000 0.646 63 V HN 0.395 nan 8.190 nan 0.000 0.447 64 F N 1.777 121.635 119.950 -0.153 0.000 2.075 64 F HA -0.198 4.329 4.527 -0.001 0.000 0.297 64 F C 2.390 178.147 175.800 -0.072 0.000 1.113 64 F CA 2.098 60.024 58.000 -0.124 0.000 1.218 64 F CB -0.438 38.514 39.000 -0.080 0.000 0.984 64 F HN 0.172 nan 8.300 nan 0.000 0.472 65 N N 0.860 119.609 118.700 0.082 0.000 2.104 65 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 65 N C 1.417 176.853 175.510 -0.123 0.000 1.024 65 N CA 1.917 54.989 53.050 0.036 0.000 0.853 65 N CB -0.877 37.742 38.487 0.219 0.000 1.008 65 N HN 0.468 nan 8.380 nan 0.000 0.424 66 N N 0.530 119.193 118.700 -0.061 0.000 2.171 66 N HA 0.020 4.760 4.740 -0.001 0.000 0.184 66 N C 1.783 177.169 175.510 -0.205 0.000 1.021 66 N CA 1.191 54.213 53.050 -0.046 0.000 0.854 66 N CB -0.149 38.378 38.487 0.066 0.000 0.994 66 N HN 0.203 nan 8.380 nan 0.000 0.426 67 A N 1.008 123.663 122.820 -0.274 0.000 1.877 67 A HA -0.020 4.300 4.320 -0.001 0.000 0.216 67 A C 2.288 179.661 177.584 -0.351 0.000 1.186 67 A CA 1.799 53.638 52.037 -0.331 0.000 0.620 67 A CB -1.084 17.710 19.000 -0.344 0.000 0.822 67 A HN 0.330 nan 8.150 nan 0.000 0.443 68 A N -0.545 121.946 122.820 -0.548 0.000 1.902 68 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 68 A C 1.966 179.355 177.584 -0.326 0.000 1.181 68 A CA 1.688 53.402 52.037 -0.539 0.000 0.623 68 A CB -0.447 18.001 19.000 -0.919 0.000 0.818 68 A HN 0.482 nan 8.150 nan 0.000 0.443 69 E N -0.120 119.834 120.200 -0.410 0.000 2.106 69 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 69 E C 2.214 178.677 176.600 -0.227 0.000 0.984 69 E CA 1.195 57.308 56.400 -0.478 0.000 0.806 69 E CB -0.488 28.395 29.700 -1.361 0.000 0.750 69 E HN 0.404 nan 8.360 nan 0.000 0.458 70 V N 0.296 120.115 119.914 -0.158 0.000 2.287 70 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 70 V C 2.039 178.222 176.094 0.149 0.000 1.053 70 V CA 2.056 64.418 62.300 0.103 0.000 1.027 70 V CB -0.630 31.203 31.823 0.017 0.000 0.646 70 V HN 0.380 nan 8.190 nan 0.000 0.447 71 W N 1.320 122.550 121.300 -0.116 0.000 2.355 71 W HA -0.170 4.490 4.660 -0.001 0.000 0.309 71 W C 2.453 178.919 176.519 -0.090 0.000 1.206 71 W CA 1.864 59.163 57.345 -0.075 0.000 1.284 71 W CB -0.289 29.078 29.460 -0.155 0.000 1.145 71 W HN 0.237 nan 8.180 nan 0.000 0.502 72 N N -0.477 118.249 118.700 0.045 0.000 2.104 72 N HA -0.224 4.516 4.740 -0.001 0.000 0.190 72 N C 1.291 176.477 175.510 -0.541 0.000 1.024 72 N CA 2.169 54.985 53.050 -0.390 0.000 0.853 72 N CB -1.073 36.763 38.487 -1.086 0.000 1.008 72 N HN 0.362 nan 8.380 nan 0.000 0.424 73 H N -0.251 118.573 119.070 -0.410 0.000 2.357 73 H HA 0.059 4.615 4.556 -0.000 0.000 0.301 73 H C 1.972 177.023 175.328 -0.461 0.000 1.082 73 H CA 1.644 57.350 56.048 -0.570 0.000 1.342 73 H CB -0.395 28.733 29.762 -1.057 0.000 1.389 73 H HN 0.145 nan 8.280 nan 0.000 0.511 74 T N 0.572 115.126 114.554 -0.000 0.000 2.746 74 T HA -0.190 4.159 4.350 -0.001 0.000 0.267 74 T C 1.725 176.375 174.700 -0.084 0.000 1.039 74 T CA 1.340 63.549 62.100 0.183 0.000 1.142 74 T CB -0.481 68.480 68.868 0.155 0.000 0.866 74 T HN 0.228 nan 8.240 nan 0.000 0.444 75 F N 0.770 120.454 119.950 -0.443 0.000 2.102 75 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 75 F C 2.184 177.895 175.800 -0.148 0.000 1.105 75 F CA 1.135 58.918 58.000 -0.361 0.000 1.239 75 F CB -0.523 38.091 39.000 -0.644 0.000 0.991 75 F HN 0.151 nan 8.300 nan 0.000 0.474 76 Y N -0.309 119.874 120.300 -0.194 0.000 2.114 76 Y HA -0.308 4.241 4.550 -0.001 0.000 0.282 76 Y C 2.025 177.763 175.900 -0.270 0.000 1.165 76 Y CA 1.992 59.943 58.100 -0.248 0.000 1.148 76 Y CB -1.195 37.045 38.460 -0.365 0.000 0.972 76 Y HN 0.198 nan 8.280 nan 0.000 0.504 77 W N 0.600 121.855 121.300 -0.074 0.000 2.342 77 W HA -0.220 4.440 4.660 -0.000 0.000 0.297 77 W C 2.225 178.582 176.519 -0.269 0.000 1.213 77 W CA 0.814 58.062 57.345 -0.162 0.000 1.251 77 W CB -0.496 28.907 29.460 -0.095 0.000 1.136 77 W HN 0.043 nan 8.180 nan 0.000 0.526 78 N N -0.331 118.168 118.700 -0.335 0.000 2.396 78 N HA -0.095 4.645 4.740 -0.001 0.000 0.180 78 N C 1.173 176.207 175.510 -0.795 0.000 1.028 78 N CA 1.120 53.676 53.050 -0.822 0.000 0.893 78 N CB -0.469 37.001 38.487 -1.696 0.000 0.967 78 N HN 0.176 nan 8.380 nan 0.000 0.440 79 C N 0.721 119.728 119.300 -0.489 0.000 2.522 79 C HA 0.213 4.672 4.460 -0.001 0.000 0.271 79 C C 1.108 175.918 174.990 -0.300 0.000 1.425 79 C CA -0.167 58.710 59.018 -0.235 0.000 1.751 79 C CB -1.173 26.492 27.740 -0.125 0.000 1.775 79 C HN 0.197 nan 8.230 nan 0.000 0.557 80 L N 0.220 121.288 121.223 -0.259 0.000 2.333 80 L HA 0.805 5.144 4.340 -0.001 0.000 0.269 80 L C -0.178 176.551 176.870 -0.236 0.000 1.010 80 L CA -0.205 54.465 54.840 -0.282 0.000 0.818 80 L CB 1.360 43.271 42.059 -0.247 0.000 1.306 80 L HN 0.032 nan 8.230 nan 0.000 0.430 81 A N 2.098 124.716 122.820 -0.337 0.000 2.605 81 A HA 0.810 5.130 4.320 -0.001 0.000 0.294 81 A C -2.938 174.464 177.584 -0.303 0.000 1.062 81 A CA -1.052 50.786 52.037 -0.331 0.000 0.682 81 A CB 1.726 20.644 19.000 -0.136 0.000 1.278 81 A HN 0.388 nan 8.150 nan 0.000 0.410 82 P HA 0.235 nan 4.420 nan 0.000 0.274 82 P C -0.331 176.923 177.300 -0.077 0.000 1.246 82 P CA 0.200 63.213 63.100 -0.144 0.000 0.795 82 P CB 0.087 31.718 31.700 -0.114 0.000 1.006 83 N N -1.925 116.753 118.700 -0.036 0.000 2.727 83 N HA -0.158 4.582 4.740 -0.001 0.000 0.249 83 N C 0.184 175.684 175.510 -0.015 0.000 1.048 83 N CA 0.726 53.767 53.050 -0.014 0.000 0.714 83 N CB -1.475 37.008 38.487 -0.007 0.000 0.959 83 N HN 0.634 nan 8.380 nan 0.000 0.544 84 A N -0.540 122.260 122.820 -0.034 0.000 3.891 84 A HA 0.978 5.298 4.320 -0.001 0.000 0.173 84 A C 1.244 178.826 177.584 -0.003 0.000 0.735 84 A CA 0.262 52.286 52.037 -0.021 0.000 0.892 84 A CB 0.054 19.003 19.000 -0.085 0.000 1.601 84 A HN 1.095 nan 8.150 nan 0.000 0.796 85 G N -1.752 107.042 108.800 -0.010 0.000 2.539 85 G HA2 0.360 4.319 3.960 -0.001 0.000 0.256 85 G HA3 0.360 4.319 3.960 -0.001 0.000 0.256 85 G C 1.582 176.633 174.900 0.251 0.000 1.233 85 G CA 1.049 46.194 45.100 0.076 0.000 0.936 85 G HN 2.885 nan 8.290 nan 0.000 0.571 86 G N -0.905 107.992 108.800 0.161 0.000 2.574 86 G HA2 0.026 3.985 3.960 -0.001 0.000 0.286 86 G HA3 0.026 3.985 3.960 -0.001 0.000 0.286 86 G C 0.006 174.862 174.900 -0.073 0.000 1.212 86 G CA 1.405 46.529 45.100 0.040 0.000 0.979 86 G HN 1.675 nan 8.290 nan 0.000 0.557 87 E N 1.413 121.373 120.200 -0.400 0.000 2.288 87 E HA 0.534 4.884 4.350 -0.001 0.000 0.268 87 E C -2.398 173.581 176.600 -1.035 0.000 0.885 87 E CA -1.658 54.129 56.400 -1.021 0.000 0.767 87 E CB 2.617 31.712 29.700 -1.009 0.000 1.220 87 E HN 0.486 nan 8.360 nan 0.000 0.427 88 P HA 0.063 nan 4.420 nan 0.000 0.274 88 P C -0.563 176.423 177.300 -0.524 0.000 1.237 88 P CA -0.278 62.243 63.100 -0.965 0.000 0.793 88 P CB 0.921 31.994 31.700 -1.045 0.000 0.977 89 T N -3.175 111.205 114.554 -0.290 0.000 2.910 89 T HA 0.662 5.012 4.350 -0.001 0.000 0.287 89 T C 0.602 175.231 174.700 -0.118 0.000 1.050 89 T CA 0.067 62.056 62.100 -0.186 0.000 1.011 89 T CB 1.117 69.907 68.868 -0.130 0.000 1.195 89 T HN 0.780 nan 8.240 nan 0.000 0.540 90 G N 1.378 110.128 108.800 -0.083 0.000 2.547 90 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.271 90 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.271 90 G C 0.829 175.706 174.900 -0.040 0.000 1.209 90 G CA 0.389 45.460 45.100 -0.048 0.000 0.959 90 G HN 0.826 nan 8.290 nan 0.000 0.563 91 K N -0.166 120.224 120.400 -0.017 0.000 2.032 91 K HA -0.053 4.267 4.320 -0.001 0.000 0.209 91 K C 2.820 179.418 176.600 -0.003 0.000 1.048 91 K CA 1.815 58.101 56.287 -0.003 0.000 0.927 91 K CB -0.892 31.616 32.500 0.013 0.000 0.712 91 K HN 0.393 nan 8.250 nan 0.000 0.441 92 V N 1.502 121.413 119.914 -0.005 0.000 2.358 92 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 92 V C 2.516 178.571 176.094 -0.065 0.000 1.047 92 V CA 1.858 64.156 62.300 -0.004 0.000 1.035 92 V CB -0.799 31.052 31.823 0.046 0.000 0.658 92 V HN 0.301 nan 8.190 nan 0.000 0.452 93 A N 1.077 123.825 122.820 -0.121 0.000 1.908 93 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 93 A C 2.208 179.762 177.584 -0.050 0.000 1.181 93 A CA 2.131 54.088 52.037 -0.134 0.000 0.627 93 A CB -0.504 18.392 19.000 -0.174 0.000 0.818 93 A HN 0.808 nan 8.150 nan 0.000 0.445 94 E N -0.250 119.930 120.200 -0.033 0.000 2.152 94 E HA 0.120 4.470 4.350 -0.001 0.000 0.192 94 E C 1.888 178.495 176.600 0.011 0.000 0.983 94 E CA 0.996 57.391 56.400 -0.008 0.000 0.818 94 E CB -0.399 29.295 29.700 -0.010 0.000 0.758 94 E HN 0.439 nan 8.360 nan 0.000 0.467 95 A N 1.527 124.356 122.820 0.016 0.000 1.898 95 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 95 A C 2.269 179.895 177.584 0.070 0.000 1.181 95 A CA 1.181 53.238 52.037 0.035 0.000 0.620 95 A CB -0.601 18.424 19.000 0.042 0.000 0.819 95 A HN 0.293 nan 8.150 nan 0.000 0.442 96 I N -0.256 120.358 120.570 0.073 0.000 2.179 96 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 96 I C 2.992 179.246 176.117 0.228 0.000 1.088 96 I CA 1.040 62.436 61.300 0.160 0.000 1.357 96 I CB -0.337 37.644 38.000 -0.032 0.000 1.051 96 I HN 0.362 nan 8.210 nan 0.000 0.409 97 A N 0.739 123.633 122.820 0.123 0.000 1.908 97 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 97 A C 2.518 180.152 177.584 0.083 0.000 1.181 97 A CA 1.967 54.068 52.037 0.108 0.000 0.627 97 A CB -0.836 18.198 19.000 0.057 0.000 0.818 97 A HN 0.447 nan 8.150 nan 0.000 0.445 98 A N -1.065 121.784 122.820 0.048 0.000 1.930 98 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 98 A C 2.388 179.955 177.584 -0.029 0.000 1.175 98 A CA 2.034 54.077 52.037 0.011 0.000 0.627 98 A CB -0.550 18.451 19.000 0.001 0.000 0.815 98 A HN 0.444 nan 8.150 nan 0.000 0.443 99 S N -1.801 113.862 115.700 -0.062 0.000 2.439 99 S HA 0.172 4.641 4.470 -0.001 0.000 0.224 99 S C 0.944 175.276 174.600 -0.446 0.000 1.029 99 S CA 0.681 58.704 58.200 -0.295 0.000 0.946 99 S CB -0.205 62.721 63.200 -0.457 0.000 0.797 99 S HN 0.564 nan 8.310 nan 0.000 0.504 100 F N 0.222 120.213 119.950 0.068 0.000 2.706 100 F HA 0.395 4.922 4.527 -0.000 0.000 0.313 100 F C 1.826 177.664 175.800 0.064 0.000 1.096 100 F CA 0.239 58.293 58.000 0.091 0.000 1.219 100 F CB 0.420 39.514 39.000 0.157 0.000 1.051 100 F HN 0.286 nan 8.300 nan 0.000 0.568 101 G N 0.594 109.500 108.800 0.177 0.000 2.812 101 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.219 101 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.219 101 G C 0.362 175.333 174.900 0.119 0.000 1.275 101 G CA 0.244 45.414 45.100 0.116 0.000 0.769 101 G HN 0.753 nan 8.290 nan 0.000 0.527 102 S N -1.177 114.617 115.700 0.155 0.000 2.596 102 S HA 0.670 5.140 4.470 -0.001 0.000 0.270 102 S C 0.348 175.045 174.600 0.162 0.000 1.155 102 S CA 0.382 58.662 58.200 0.133 0.000 0.827 102 S CB 1.450 64.703 63.200 0.088 0.000 1.130 102 S HN 1.212 nan 8.310 nan 0.000 0.467 103 F N 1.962 121.920 119.950 0.014 0.000 2.134 103 F HA 0.078 4.605 4.527 -0.001 0.000 0.299 103 F C 2.478 178.273 175.800 -0.008 0.000 1.097 103 F CA 2.111 60.112 58.000 0.002 0.000 1.264 103 F CB -0.761 38.173 39.000 -0.111 0.000 1.001 103 F HN 0.841 nan 8.300 nan 0.000 0.479 104 A N -0.031 122.798 122.820 0.015 0.000 1.908 104 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 104 A C 2.091 179.560 177.584 -0.190 0.000 1.181 104 A CA 2.069 54.038 52.037 -0.113 0.000 0.627 104 A CB -1.011 17.974 19.000 -0.025 0.000 0.818 104 A HN 0.480 nan 8.150 nan 0.000 0.445 105 D N -1.109 119.242 120.400 -0.081 0.000 2.097 105 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 105 D C 1.710 177.935 176.300 -0.126 0.000 0.984 105 D CA 1.562 55.538 54.000 -0.040 0.000 0.826 105 D CB -0.414 40.437 40.800 0.085 0.000 0.973 105 D HN 0.503 nan 8.370 nan 0.000 0.460 106 F N 2.485 122.218 119.950 -0.361 0.000 2.091 106 F HA -0.221 4.306 4.527 -0.001 0.000 0.299 106 F C 2.256 177.721 175.800 -0.559 0.000 1.103 106 F CA 1.698 59.261 58.000 -0.729 0.000 1.228 106 F CB -0.217 38.201 39.000 -0.969 0.000 0.984 106 F HN -0.228 nan 8.300 nan 0.000 0.477 107 K N 0.464 120.185 120.400 -1.133 0.000 2.032 107 K HA -0.182 4.137 4.320 -0.001 0.000 0.209 107 K C 2.279 178.513 176.600 -0.610 0.000 1.048 107 K CA 1.467 57.002 56.287 -1.253 0.000 0.927 107 K CB -0.613 31.105 32.500 -1.303 0.000 0.712 107 K HN 0.363 nan 8.250 nan 0.000 0.441 108 A N 1.021 123.597 122.820 -0.407 0.000 1.908 108 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 108 A C 2.050 179.561 177.584 -0.123 0.000 1.181 108 A CA 1.730 53.649 52.037 -0.196 0.000 0.627 108 A CB -0.577 18.341 19.000 -0.136 0.000 0.818 108 A HN 0.525 nan 8.150 nan 0.000 0.445 109 Q N -2.026 117.684 119.800 -0.151 0.000 2.079 109 Q HA -0.096 4.244 4.340 -0.001 0.000 0.200 109 Q C 1.914 177.887 176.000 -0.044 0.000 0.974 109 Q CA 1.496 57.263 55.803 -0.060 0.000 0.840 109 Q CB -0.258 28.488 28.738 0.014 0.000 0.898 109 Q HN 0.756 nan 8.270 nan 0.000 0.430 110 F N 1.064 120.831 119.950 -0.305 0.000 2.113 110 F HA -0.221 4.306 4.527 -0.001 0.000 0.297 110 F C 2.192 177.959 175.800 -0.055 0.000 1.103 110 F CA 1.589 59.477 58.000 -0.186 0.000 1.248 110 F CB -0.168 38.623 39.000 -0.348 0.000 0.999 110 F HN -0.044 nan 8.300 nan 0.000 0.475 111 T N 0.061 114.789 114.554 0.289 0.000 2.684 111 T HA -0.213 4.137 4.350 -0.001 0.000 0.267 111 T C 1.409 176.113 174.700 0.006 0.000 1.036 111 T CA 1.748 63.970 62.100 0.203 0.000 1.148 111 T CB -0.451 68.567 68.868 0.251 0.000 0.863 111 T HN 0.254 nan 8.240 nan 0.000 0.436 112 D N 1.205 121.597 120.400 -0.013 0.000 2.117 112 D HA -0.005 4.634 4.640 -0.001 0.000 0.197 112 D C 2.371 178.634 176.300 -0.062 0.000 0.987 112 D CA 1.249 55.230 54.000 -0.033 0.000 0.829 112 D CB -0.535 40.253 40.800 -0.020 0.000 0.961 112 D HN 0.405 nan 8.370 nan 0.000 0.460 113 A N 1.000 123.763 122.820 -0.096 0.000 1.902 113 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 113 A C 2.310 179.790 177.584 -0.174 0.000 1.181 113 A CA 2.293 54.257 52.037 -0.122 0.000 0.623 113 A CB -0.727 18.184 19.000 -0.148 0.000 0.818 113 A HN 0.240 nan 8.150 nan 0.000 0.443 114 A N -0.219 122.435 122.820 -0.276 0.000 1.898 114 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 114 A C 2.104 179.580 177.584 -0.180 0.000 1.181 114 A CA 1.472 53.330 52.037 -0.297 0.000 0.620 114 A CB -0.568 18.184 19.000 -0.414 0.000 0.819 114 A HN 0.493 nan 8.150 nan 0.000 0.442 115 I N -0.680 119.811 120.570 -0.131 0.000 2.315 115 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 115 I C 2.489 178.578 176.117 -0.046 0.000 1.117 115 I CA 1.649 62.895 61.300 -0.089 0.000 1.404 115 I CB -0.142 37.821 38.000 -0.062 0.000 1.071 115 I HN 0.335 nan 8.210 nan 0.000 0.419 116 K N 0.944 121.322 120.400 -0.037 0.000 2.296 116 K HA -0.113 4.206 4.320 -0.001 0.000 0.200 116 K C 0.827 177.448 176.600 0.035 0.000 1.048 116 K CA 0.269 56.558 56.287 0.003 0.000 0.966 116 K CB 0.011 32.508 32.500 -0.005 0.000 0.754 116 K HN 0.108 nan 8.250 nan 0.000 0.466 117 N N 1.423 120.120 118.700 -0.004 0.000 2.417 117 N HA -0.137 4.603 4.740 -0.001 0.000 0.272 117 N C -1.262 174.275 175.510 0.046 0.000 1.304 117 N CA 0.250 53.306 53.050 0.011 0.000 0.906 117 N CB -0.196 38.260 38.487 -0.052 0.000 1.135 117 N HN 0.030 nan 8.380 nan 0.000 0.483 118 F N 3.737 123.648 119.950 -0.066 0.000 2.427 118 F HA 0.483 5.010 4.527 -0.000 0.000 0.352 118 F C 1.280 177.017 175.800 -0.105 0.000 1.100 118 F CA 0.974 58.931 58.000 -0.071 0.000 1.191 118 F CB 0.232 39.200 39.000 -0.053 0.000 1.128 118 F HN 0.714 nan 8.300 nan 0.000 0.533 119 G N 3.353 111.658 108.800 -0.826 0.000 2.553 119 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.242 119 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.242 119 G C -0.703 173.886 174.900 -0.518 0.000 1.277 119 G CA -0.443 44.251 45.100 -0.676 0.000 0.910 119 G HN 0.863 nan 8.290 nan 0.000 0.576 120 S N 0.448 115.761 115.700 -0.646 0.000 2.584 120 S HA 0.764 5.233 4.470 -0.001 0.000 0.273 120 S C 0.830 175.002 174.600 -0.713 0.000 1.311 120 S CA 1.007 58.605 58.200 -1.004 0.000 1.034 120 S CB 1.144 63.190 63.200 -1.923 0.000 0.939 120 S HN 2.290 nan 8.310 nan 0.000 0.513 121 G N 0.592 109.030 108.800 -0.604 0.000 2.367 121 G HA2 0.404 4.364 3.960 -0.001 0.000 0.272 121 G HA3 0.404 4.364 3.960 -0.001 0.000 0.272 121 G C -2.590 172.182 174.900 -0.214 0.000 1.271 121 G CA -0.904 44.148 45.100 -0.080 0.000 0.893 121 G HN 0.577 nan 8.290 nan 0.000 0.485 122 W N -0.647 120.666 121.300 0.022 0.000 3.127 122 W HA 0.680 5.340 4.660 -0.001 0.000 0.330 122 W C -0.425 175.916 176.519 -0.296 0.000 1.187 122 W CA -0.526 56.687 57.345 -0.219 0.000 1.198 122 W CB 2.412 31.711 29.460 -0.268 0.000 1.408 122 W HN 0.511 nan 8.180 nan 0.000 0.529 123 T N 1.532 115.886 114.554 -0.333 0.000 2.841 123 T HA 0.535 4.885 4.350 -0.001 0.000 0.283 123 T C -1.518 172.943 174.700 -0.398 0.000 1.000 123 T CA -0.453 61.433 62.100 -0.357 0.000 0.977 123 T CB 0.818 69.339 68.868 -0.578 0.000 0.979 123 T HN 0.255 nan 8.240 nan 0.000 0.446 124 W N 2.233 123.581 121.300 0.079 0.000 2.844 124 W HA 0.683 5.342 4.660 -0.000 0.000 0.340 124 W C -0.907 175.908 176.519 0.493 0.000 1.093 124 W CA -1.000 56.552 57.345 0.345 0.000 1.212 124 W CB 1.059 30.661 29.460 0.237 0.000 1.422 124 W HN 0.396 nan 8.180 nan 0.000 0.515 125 L N 4.815 126.589 121.223 0.917 0.000 2.275 125 L HA 0.776 5.115 4.340 -0.001 0.000 0.288 125 L C -0.358 176.848 176.870 0.560 0.000 1.046 125 L CA -0.755 54.536 54.840 0.752 0.000 0.805 125 L CB 0.491 42.979 42.059 0.715 0.000 1.193 125 L HN 0.337 nan 8.230 nan 0.000 0.426 126 V N 2.125 122.296 119.914 0.428 0.000 3.001 126 V HA 0.639 4.759 4.120 -0.001 0.000 0.314 126 V C -0.695 175.527 176.094 0.213 0.000 1.099 126 V CA -1.062 61.401 62.300 0.272 0.000 0.989 126 V CB 1.735 33.654 31.823 0.161 0.000 1.040 126 V HN 0.835 nan 8.190 nan 0.000 0.434 127 K N 2.837 123.322 120.400 0.143 0.000 2.263 127 K HA 0.428 4.748 4.320 -0.001 0.000 0.272 127 K C -0.206 176.428 176.600 0.057 0.000 1.033 127 K CA -0.541 55.805 56.287 0.099 0.000 0.884 127 K CB 0.618 33.170 32.500 0.085 0.000 1.107 127 K HN 0.882 nan 8.250 nan 0.000 0.460 128 N N 1.268 119.995 118.700 0.045 0.000 2.326 128 N HA -0.089 4.651 4.740 -0.001 0.000 0.239 128 N C 0.983 176.499 175.510 0.010 0.000 1.301 128 N CA 0.039 53.101 53.050 0.020 0.000 0.909 128 N CB 1.040 39.535 38.487 0.013 0.000 1.156 128 N HN 0.618 nan 8.380 nan 0.000 0.462 129 S N 0.056 115.756 115.700 -0.001 0.000 2.402 129 S HA -0.182 4.288 4.470 -0.001 0.000 0.233 129 S C 0.919 175.518 174.600 -0.000 0.000 1.030 129 S CA 1.656 59.854 58.200 -0.003 0.000 1.003 129 S CB -0.318 62.877 63.200 -0.009 0.000 0.813 129 S HN 0.686 nan 8.310 nan 0.000 0.477 130 D N -0.890 119.509 120.400 -0.001 0.000 2.349 130 D HA 0.202 4.841 4.640 -0.001 0.000 0.224 130 D C 1.345 177.645 176.300 -0.001 0.000 1.029 130 D CA 0.970 54.968 54.000 -0.003 0.000 0.879 130 D CB -0.600 40.195 40.800 -0.007 0.000 0.906 130 D HN 0.537 nan 8.370 nan 0.000 0.528 131 G N 0.347 109.150 108.800 0.005 0.000 2.213 131 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.236 131 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.236 131 G C 0.235 175.139 174.900 0.006 0.000 0.991 131 G CA 0.120 45.226 45.100 0.010 0.000 0.629 131 G HN 0.598 nan 8.290 nan 0.000 0.517 132 K N 1.006 121.401 120.400 -0.007 0.000 2.326 132 K HA 0.566 4.885 4.320 -0.001 0.000 0.275 132 K C 0.636 177.228 176.600 -0.013 0.000 1.018 132 K CA -0.521 55.747 56.287 -0.032 0.000 0.962 132 K CB 0.166 32.635 32.500 -0.053 0.000 0.953 132 K HN 0.264 nan 8.250 nan 0.000 0.475 133 L N 2.603 123.803 121.223 -0.038 0.000 2.379 133 L HA 0.609 4.949 4.340 -0.001 0.000 0.269 133 L C -0.010 176.872 176.870 0.020 0.000 1.084 133 L CA -0.758 54.121 54.840 0.065 0.000 0.802 133 L CB 1.546 43.731 42.059 0.211 0.000 1.175 133 L HN 0.785 nan 8.230 nan 0.000 0.448 134 A N 2.735 125.714 122.820 0.266 0.000 2.587 134 A HA 0.773 5.093 4.320 -0.001 0.000 0.293 134 A C -1.145 176.758 177.584 0.530 0.000 1.087 134 A CA -0.533 51.704 52.037 0.334 0.000 0.692 134 A CB 1.426 20.526 19.000 0.167 0.000 1.291 134 A HN 0.587 nan 8.150 nan 0.000 0.407 135 I N 1.490 122.376 120.570 0.526 0.000 2.354 135 I HA 0.544 4.714 4.170 -0.001 0.000 0.292 135 I C -0.328 175.955 176.117 0.276 0.000 0.989 135 I CA -0.808 60.755 61.300 0.438 0.000 1.188 135 I CB 1.704 39.937 38.000 0.388 0.000 1.342 135 I HN 0.576 nan 8.210 nan 0.000 0.457 136 V N 1.770 121.849 119.914 0.276 0.000 2.876 136 V HA 0.697 4.817 4.120 -0.001 0.000 0.312 136 V C -0.386 175.879 176.094 0.284 0.000 1.085 136 V CA -0.402 62.030 62.300 0.219 0.000 0.945 136 V CB 1.877 33.799 31.823 0.165 0.000 1.017 136 V HN 0.630 nan 8.190 nan 0.000 0.428 137 S N 1.773 117.601 115.700 0.213 0.000 2.568 137 S HA 0.901 5.370 4.470 -0.001 0.000 0.302 137 S C -0.032 174.735 174.600 0.277 0.000 1.082 137 S CA -0.245 58.101 58.200 0.244 0.000 1.009 137 S CB 1.916 65.174 63.200 0.097 0.000 1.069 137 S HN 1.315 nan 8.310 nan 0.000 0.500 138 T N -1.286 113.500 114.554 0.388 0.000 2.916 138 T HA 0.713 5.062 4.350 -0.001 0.000 0.292 138 T C -0.396 174.483 174.700 0.298 0.000 1.055 138 T CA -0.810 61.496 62.100 0.342 0.000 1.009 138 T CB 1.678 70.815 68.868 0.449 0.000 1.118 138 T HN 0.388 nan 8.240 nan 0.000 0.497 139 S N 0.895 116.731 115.700 0.227 0.000 2.489 139 S HA 0.509 4.978 4.470 -0.001 0.000 0.291 139 S C 0.660 175.402 174.600 0.236 0.000 1.151 139 S CA -0.065 58.226 58.200 0.151 0.000 1.082 139 S CB -0.635 62.617 63.200 0.086 0.000 1.019 139 S HN 1.057 nan 8.310 nan 0.000 0.492 140 N N 1.800 120.591 118.700 0.152 0.000 1.504 140 N HA -0.321 4.419 4.740 -0.001 0.000 0.155 140 N C 0.821 176.814 175.510 0.805 0.000 0.736 140 N CA 1.233 54.477 53.050 0.323 0.000 1.095 140 N CB -1.517 37.106 38.487 0.226 0.000 1.315 140 N HN 0.773 nan 8.380 nan 0.000 0.467 141 A N 1.020 124.204 122.820 0.606 0.000 2.275 141 A HA 0.393 4.713 4.320 -0.001 0.000 0.212 141 A C 1.061 178.816 177.584 0.285 0.000 1.201 141 A CA 0.816 53.105 52.037 0.421 0.000 0.843 141 A CB -0.530 18.581 19.000 0.185 0.000 0.873 141 A HN 0.681 nan 8.150 nan 0.000 0.492 142 G N -0.420 108.613 108.800 0.388 0.000 2.391 142 G HA2 0.374 4.333 3.960 -0.001 0.000 0.234 142 G HA3 0.374 4.333 3.960 -0.001 0.000 0.234 142 G C -0.039 174.949 174.900 0.147 0.000 1.284 142 G CA 1.042 46.317 45.100 0.291 0.000 0.873 142 G HN 0.442 nan 8.290 nan 0.000 0.549 143 T N 2.077 116.583 114.554 -0.080 0.000 2.956 143 T HA 0.529 4.879 4.350 -0.001 0.000 0.312 143 T C -2.018 172.293 174.700 -0.648 0.000 1.151 143 T CA -1.243 60.556 62.100 -0.502 0.000 1.024 143 T CB 2.110 70.671 68.868 -0.511 0.000 1.140 143 T HN 0.145 nan 8.240 nan 0.000 0.473 144 P HA 0.053 nan 4.420 nan 0.000 0.226 144 P C 1.600 178.583 177.300 -0.529 0.000 1.146 144 P CA 0.658 63.341 63.100 -0.695 0.000 0.773 144 P CB 0.024 31.268 31.700 -0.759 0.000 0.772 145 L N -0.929 119.906 121.223 -0.648 0.000 2.261 145 L HA -0.122 4.218 4.340 -0.001 0.000 0.216 145 L C 1.816 178.493 176.870 -0.321 0.000 1.114 145 L CA 1.921 56.433 54.840 -0.547 0.000 0.777 145 L CB -1.335 40.251 42.059 -0.788 0.000 0.910 145 L HN 0.173 nan 8.230 nan 0.000 0.440 146 T N -4.342 110.065 114.554 -0.245 0.000 3.272 146 T HA 0.064 4.414 4.350 -0.001 0.000 0.250 146 T C 0.653 175.271 174.700 -0.137 0.000 1.082 146 T CA 0.165 62.182 62.100 -0.138 0.000 0.968 146 T CB -0.478 68.349 68.868 -0.069 0.000 1.015 146 T HN 0.364 nan 8.240 nan 0.000 0.563 147 T N -1.291 113.161 114.554 -0.169 0.000 2.858 147 T HA 0.480 4.830 4.350 -0.001 0.000 0.285 147 T C -0.393 174.232 174.700 -0.123 0.000 1.052 147 T CA -0.387 61.634 62.100 -0.132 0.000 1.009 147 T CB 1.900 70.685 68.868 -0.137 0.000 1.241 147 T HN 0.061 nan 8.240 nan 0.000 0.542 148 D N -0.300 120.047 120.400 -0.089 0.000 2.427 148 D HA 0.349 4.989 4.640 -0.001 0.000 0.224 148 D C 0.480 176.743 176.300 -0.063 0.000 1.157 148 D CA -0.471 53.485 54.000 -0.072 0.000 0.828 148 D CB -0.429 40.341 40.800 -0.049 0.000 0.974 148 D HN 0.766 nan 8.370 nan 0.000 0.498 149 A N 0.046 122.818 122.820 -0.080 0.000 2.309 149 A HA 0.545 4.865 4.320 -0.001 0.000 0.298 149 A C 0.230 177.767 177.584 -0.078 0.000 1.165 149 A CA -0.518 51.486 52.037 -0.056 0.000 0.821 149 A CB 0.577 19.551 19.000 -0.043 0.000 1.102 149 A HN 0.107 nan 8.150 nan 0.000 0.500 150 T N 5.649 120.189 114.554 -0.022 0.000 2.749 150 T HA 0.441 4.790 4.350 -0.001 0.000 0.295 150 T C -2.472 172.255 174.700 0.044 0.000 0.936 150 T CA -0.725 61.372 62.100 -0.005 0.000 1.060 150 T CB 0.689 69.580 68.868 0.038 0.000 0.904 150 T HN 0.529 nan 8.240 nan 0.000 0.500 151 P HA 0.209 nan 4.420 nan 0.000 0.271 151 P C 0.073 177.605 177.300 0.387 0.000 1.220 151 P CA -0.182 62.995 63.100 0.128 0.000 0.768 151 P CB 1.044 32.645 31.700 -0.166 0.000 0.848 152 L N 1.950 123.483 121.223 0.517 0.000 2.547 152 L HA 0.334 4.674 4.340 -0.001 0.000 0.218 152 L C 0.672 177.857 176.870 0.525 0.000 1.048 152 L CA 0.302 55.414 54.840 0.453 0.000 0.859 152 L CB 0.128 42.375 42.059 0.313 0.000 1.128 152 L HN 0.278 nan 8.230 nan 0.000 0.483 153 L N -1.081 120.556 121.223 0.690 0.000 2.506 153 L HA 0.636 4.976 4.340 -0.001 0.000 0.257 153 L C -0.993 176.328 176.870 0.751 0.000 0.964 153 L CA 0.106 55.291 54.840 0.574 0.000 0.836 153 L CB 2.399 44.664 42.059 0.343 0.000 1.384 153 L HN -0.173 nan 8.230 nan 0.000 0.410 154 T N 2.233 117.147 114.554 0.599 0.000 2.883 154 T HA 0.722 5.071 4.350 -0.001 0.000 0.301 154 T C -2.021 172.840 174.700 0.270 0.000 1.158 154 T CA -0.340 61.929 62.100 0.281 0.000 1.007 154 T CB 1.666 70.370 68.868 -0.273 0.000 1.186 154 T HN 0.672 nan 8.240 nan 0.000 0.499 155 V N 3.057 122.947 119.914 -0.040 0.000 2.588 155 V HA 0.520 4.640 4.120 -0.001 0.000 0.304 155 V C -0.946 174.930 176.094 -0.363 0.000 1.042 155 V CA -0.777 61.350 62.300 -0.289 0.000 0.877 155 V CB 1.812 33.047 31.823 -0.981 0.000 0.996 155 V HN 0.978 nan 8.190 nan 0.000 0.425 156 D N 4.308 124.316 120.400 -0.655 0.000 2.343 156 D HA 0.180 4.820 4.640 -0.001 0.000 0.255 156 D C 0.648 176.594 176.300 -0.591 0.000 1.187 156 D CA 0.296 53.488 54.000 -1.346 0.000 0.875 156 D CB 1.734 41.440 40.800 -1.823 0.000 1.136 156 D HN 0.544 nan 8.370 nan 0.000 0.469 157 V N 1.578 121.172 119.914 -0.534 0.000 3.214 157 V HA 0.364 4.483 4.120 -0.001 0.000 0.330 157 V C 0.240 176.220 176.094 -0.190 0.000 1.403 157 V CA -0.970 61.223 62.300 -0.180 0.000 1.143 157 V CB -1.113 30.624 31.823 -0.144 0.000 1.098 157 V HN 0.272 nan 8.190 nan 0.000 0.463 158 W N 1.737 122.621 121.300 -0.693 0.000 2.231 158 W HA 0.246 4.905 4.660 -0.001 0.000 0.341 158 W C 1.598 177.606 176.519 -0.852 0.000 1.298 158 W CA 0.411 57.308 57.345 -0.746 0.000 1.266 158 W CB 0.223 29.039 29.460 -1.072 0.000 1.172 158 W HN 0.278 nan 8.180 nan 0.000 0.568 159 E N 0.704 120.562 120.200 -0.570 0.000 2.160 159 E HA -0.297 4.052 4.350 -0.001 0.000 0.195 159 E C 2.055 178.169 176.600 -0.809 0.000 0.991 159 E CA 1.676 57.542 56.400 -0.890 0.000 0.810 159 E CB -0.290 29.052 29.700 -0.596 0.000 0.742 159 E HN 0.648 nan 8.360 nan 0.000 0.466 160 H N -0.541 118.250 119.070 -0.465 0.000 2.489 160 H HA 0.040 4.596 4.556 -0.000 0.000 0.295 160 H C 1.853 176.809 175.328 -0.620 0.000 1.082 160 H CA 0.935 56.673 56.048 -0.517 0.000 1.295 160 H CB -0.092 29.236 29.762 -0.724 0.000 1.380 160 H HN 0.131 nan 8.280 nan 0.000 0.548 161 A N 1.105 123.483 122.820 -0.738 0.000 2.067 161 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 161 A C 1.640 179.065 177.584 -0.265 0.000 1.158 161 A CA 1.247 53.004 52.037 -0.466 0.000 0.661 161 A CB -0.644 18.118 19.000 -0.396 0.000 0.801 161 A HN 0.777 nan 8.150 nan 0.000 0.452 162 Y N -7.297 112.756 120.300 -0.412 0.000 2.515 162 Y HA 0.382 4.931 4.550 -0.000 0.000 0.267 162 Y C 1.555 177.441 175.900 -0.024 0.000 1.058 162 Y CA -0.563 57.347 58.100 -0.317 0.000 1.231 162 Y CB -0.241 37.711 38.460 -0.845 0.000 1.350 162 Y HN 0.020 nan 8.280 nan 0.000 0.554 163 Y N 1.660 121.747 120.300 -0.356 0.000 2.224 163 Y HA -0.135 4.415 4.550 -0.001 0.000 0.289 163 Y C 2.054 177.910 175.900 -0.075 0.000 1.146 163 Y CA 1.986 59.964 58.100 -0.204 0.000 1.182 163 Y CB -0.166 38.114 38.460 -0.300 0.000 0.983 163 Y HN 0.202 nan 8.280 nan 0.000 0.524 164 I N -0.371 120.212 120.570 0.022 0.000 2.286 164 I HA -0.308 3.862 4.170 -0.001 0.000 0.248 164 I C 1.480 177.539 176.117 -0.096 0.000 1.115 164 I CA 1.668 62.956 61.300 -0.020 0.000 1.392 164 I CB -0.230 37.779 38.000 0.015 0.000 1.065 164 I HN 0.177 nan 8.210 nan 0.000 0.418 165 D N -1.027 119.299 120.400 -0.122 0.000 2.338 165 D HA -0.017 4.623 4.640 -0.001 0.000 0.208 165 D C 1.173 177.044 176.300 -0.716 0.000 0.997 165 D CA 1.105 54.862 54.000 -0.404 0.000 0.880 165 D CB 0.347 40.883 40.800 -0.441 0.000 0.980 165 D HN 0.375 nan 8.370 nan 0.000 0.509 166 Y N -0.214 120.067 120.300 -0.031 0.000 2.540 166 Y HA 0.218 4.768 4.550 -0.000 0.000 0.257 166 Y C 1.089 176.899 175.900 -0.151 0.000 1.090 166 Y CA -0.513 57.570 58.100 -0.028 0.000 1.242 166 Y CB 0.708 39.214 38.460 0.077 0.000 1.325 166 Y HN -0.329 nan 8.280 nan 0.000 0.544 167 R N 0.888 121.202 120.500 -0.309 0.000 3.835 167 R HA -0.300 4.040 4.340 -0.001 0.000 0.455 167 R C 1.141 177.055 176.300 -0.643 0.000 0.241 167 R CA 1.667 57.189 56.100 -0.962 0.000 1.439 167 R CB -1.705 28.263 30.300 -0.552 0.000 0.987 167 R HN 0.540 nan 8.270 nan 0.000 0.570 168 N N 1.925 120.455 118.700 -0.283 0.000 2.550 168 N HA 0.004 4.743 4.740 -0.001 0.000 0.186 168 N C 0.501 176.085 175.510 0.125 0.000 1.110 168 N CA 1.178 54.296 53.050 0.114 0.000 0.912 168 N CB -0.026 38.536 38.487 0.125 0.000 0.968 168 N HN 0.564 nan 8.380 nan 0.000 0.448 169 A N 1.466 124.331 122.820 0.076 0.000 3.063 169 A HA 0.159 4.478 4.320 -0.001 0.000 0.263 169 A C 1.625 179.164 177.584 -0.075 0.000 1.736 169 A CA -0.568 51.496 52.037 0.044 0.000 1.408 169 A CB -0.689 18.369 19.000 0.097 0.000 1.108 169 A HN 0.281 nan 8.150 nan 0.000 0.621 170 R N 0.996 121.356 120.500 -0.233 0.000 2.117 170 R HA -0.138 4.202 4.340 -0.001 0.000 0.243 170 R C -1.033 175.093 176.300 -0.289 0.000 1.143 170 R CA 2.073 57.835 56.100 -0.563 0.000 0.968 170 R CB -0.796 29.165 30.300 -0.565 0.000 0.863 170 R HN 0.452 nan 8.270 nan 0.000 0.444 171 P HA -0.083 nan 4.420 nan 0.000 0.216 171 P C 1.021 178.277 177.300 -0.074 0.000 1.150 171 P CA 1.728 64.776 63.100 -0.086 0.000 0.837 171 P CB -0.283 31.398 31.700 -0.031 0.000 0.786 172 G N -1.073 107.689 108.800 -0.065 0.000 2.402 172 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.216 172 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.216 172 G C 1.566 176.283 174.900 -0.305 0.000 1.162 172 G CA 0.567 45.658 45.100 -0.016 0.000 0.777 172 G HN 0.213 nan 8.290 nan 0.000 0.539 173 Y N 0.947 120.715 120.300 -0.887 0.000 2.128 173 Y HA -0.103 4.447 4.550 -0.000 0.000 0.284 173 Y C 2.473 178.160 175.900 -0.355 0.000 1.154 173 Y CA 1.048 58.552 58.100 -0.993 0.000 1.149 173 Y CB -0.343 37.646 38.460 -0.784 0.000 0.976 173 Y HN 0.061 nan 8.280 nan 0.000 0.505 174 L N 0.667 121.628 121.223 -0.436 0.000 2.042 174 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 174 L C 2.462 179.280 176.870 -0.087 0.000 1.076 174 L CA 2.360 56.973 54.840 -0.377 0.000 0.749 174 L CB -1.410 40.530 42.059 -0.197 0.000 0.893 174 L HN 0.373 nan 8.230 nan 0.000 0.432 175 E N -0.474 119.745 120.200 0.031 0.000 2.070 175 E HA -0.247 4.103 4.350 -0.001 0.000 0.197 175 E C 2.223 178.841 176.600 0.030 0.000 1.004 175 E CA 1.651 58.123 56.400 0.121 0.000 0.805 175 E CB -0.147 29.568 29.700 0.026 0.000 0.744 175 E HN 0.494 nan 8.360 nan 0.000 0.451 176 H N -1.275 117.806 119.070 0.019 0.000 2.462 176 H HA -0.068 4.488 4.556 -0.000 0.000 0.292 176 H C 1.918 177.195 175.328 -0.084 0.000 1.049 176 H CA 1.118 57.201 56.048 0.058 0.000 1.334 176 H CB -0.307 29.629 29.762 0.290 0.000 1.404 176 H HN 0.299 nan 8.280 nan 0.000 0.544 177 F N 0.792 120.576 119.950 -0.277 0.000 2.120 177 F HA -0.270 4.257 4.527 -0.001 0.000 0.300 177 F C 1.808 177.362 175.800 -0.411 0.000 1.095 177 F CA 1.494 59.214 58.000 -0.466 0.000 1.249 177 F CB -0.667 37.848 39.000 -0.809 0.000 0.995 177 F HN 0.036 nan 8.300 nan 0.000 0.480 178 W N 0.201 121.357 121.300 -0.239 0.000 2.392 178 W HA -0.048 4.611 4.660 -0.000 0.000 0.279 178 W C 2.488 178.834 176.519 -0.287 0.000 1.225 178 W CA 0.965 58.147 57.345 -0.271 0.000 1.233 178 W CB -0.696 28.742 29.460 -0.037 0.000 1.122 178 W HN 0.113 nan 8.180 nan 0.000 0.561 179 A N -0.375 122.344 122.820 -0.168 0.000 2.168 179 A HA 0.000 4.320 4.320 -0.001 0.000 0.215 179 A C 1.734 179.112 177.584 -0.343 0.000 1.152 179 A CA 0.902 52.746 52.037 -0.321 0.000 0.716 179 A CB -0.475 18.068 19.000 -0.761 0.000 0.794 179 A HN 0.376 nan 8.150 nan 0.000 0.465 180 L N -0.731 120.255 121.223 -0.395 0.000 2.701 180 L HA 0.148 4.487 4.340 -0.001 0.000 0.238 180 L C -0.021 176.564 176.870 -0.475 0.000 1.106 180 L CA -0.243 54.370 54.840 -0.378 0.000 0.898 180 L CB 0.479 42.339 42.059 -0.332 0.000 1.188 180 L HN 0.003 nan 8.230 nan 0.000 0.508 181 V N 1.598 121.134 119.914 -0.629 0.000 2.540 181 V HA -0.141 3.979 4.120 -0.001 0.000 0.297 181 V C 0.578 176.234 176.094 -0.729 0.000 1.024 181 V CA 0.342 62.123 62.300 -0.866 0.000 1.105 181 V CB 0.466 31.566 31.823 -1.205 0.000 0.938 181 V HN 0.369 nan 8.190 nan 0.000 0.482 182 N N 3.915 122.277 118.700 -0.563 0.000 2.602 182 N HA 0.114 4.854 4.740 -0.001 0.000 0.238 182 N C 0.507 175.867 175.510 -0.251 0.000 1.084 182 N CA -0.504 52.369 53.050 -0.296 0.000 0.952 182 N CB 0.267 38.663 38.487 -0.153 0.000 1.244 182 N HN 0.744 nan 8.380 nan 0.000 0.512 183 W N 1.598 122.903 121.300 0.008 0.000 2.525 183 W HA -0.036 4.623 4.660 -0.000 0.000 0.259 183 W C 1.881 178.419 176.519 0.031 0.000 1.253 183 W CA -0.232 57.123 57.345 0.018 0.000 1.262 183 W CB 0.279 29.728 29.460 -0.017 0.000 1.122 183 W HN 0.538 nan 8.180 nan 0.000 0.607 184 E N -0.238 120.085 120.200 0.206 0.000 2.106 184 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 184 E C 1.830 178.533 176.600 0.171 0.000 0.984 184 E CA 1.036 57.531 56.400 0.159 0.000 0.806 184 E CB -0.862 28.911 29.700 0.120 0.000 0.750 184 E HN 0.349 nan 8.360 nan 0.000 0.458 185 F N 1.597 121.541 119.950 -0.009 0.000 2.146 185 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 185 F C 2.198 177.997 175.800 -0.003 0.000 1.096 185 F CA 0.754 58.727 58.000 -0.045 0.000 1.275 185 F CB -0.362 38.551 39.000 -0.145 0.000 1.008 185 F HN -0.227 nan 8.300 nan 0.000 0.480 186 V N 0.777 120.671 119.914 -0.033 0.000 2.332 186 V HA -0.338 3.781 4.120 -0.001 0.000 0.248 186 V C 2.792 178.900 176.094 0.024 0.000 1.055 186 V CA 1.862 64.152 62.300 -0.018 0.000 1.038 186 V CB -1.790 30.160 31.823 0.211 0.000 0.651 186 V HN 0.470 nan 8.190 nan 0.000 0.450 187 A N -0.140 122.733 122.820 0.087 0.000 1.908 187 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 187 A C 2.301 179.898 177.584 0.022 0.000 1.181 187 A CA 2.119 54.199 52.037 0.070 0.000 0.627 187 A CB -0.470 18.583 19.000 0.088 0.000 0.818 187 A HN 0.567 nan 8.150 nan 0.000 0.445 188 K N -0.216 120.179 120.400 -0.008 0.000 2.032 188 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 188 K C 1.835 178.404 176.600 -0.052 0.000 1.048 188 K CA 1.780 58.058 56.287 -0.016 0.000 0.927 188 K CB -0.391 32.115 32.500 0.010 0.000 0.712 188 K HN 0.646 nan 8.250 nan 0.000 0.441 189 N N 0.843 119.446 118.700 -0.161 0.000 2.120 189 N HA -0.176 4.564 4.740 -0.001 0.000 0.188 189 N C 1.772 177.295 175.510 0.021 0.000 1.024 189 N CA 0.658 53.657 53.050 -0.084 0.000 0.852 189 N CB -0.086 38.326 38.487 -0.124 0.000 1.003 189 N HN 0.012 nan 8.380 nan 0.000 0.424 190 L N 0.994 122.235 121.223 0.030 0.000 2.093 190 L HA 0.028 4.367 4.340 -0.001 0.000 0.208 190 L C 2.040 178.936 176.870 0.043 0.000 1.085 190 L CA 1.222 56.095 54.840 0.054 0.000 0.755 190 L CB -0.477 41.621 42.059 0.065 0.000 0.904 190 L HN 0.090 nan 8.230 nan 0.000 0.435 191 A N -1.195 121.646 122.820 0.035 0.000 2.119 191 A HA 0.577 4.896 4.320 -0.001 0.000 0.216 191 A C 1.096 178.703 177.584 0.037 0.000 1.152 191 A CA 0.842 52.900 52.037 0.034 0.000 0.708 191 A CB -0.500 18.520 19.000 0.033 0.000 0.805 191 A HN 0.558 nan 8.150 nan 0.000 0.460 192 A N 0.000 122.845 122.820 0.041 0.000 2.254 192 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 192 A CA 0.000 52.065 52.037 0.047 0.000 0.836 192 A CB 0.000 19.029 19.000 0.048 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486