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 3e84_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKEIKLILTD IDGVWTDGGM FYDQTGNEWK KFNTSDSAGI FWAHNKGIPV DATA SEQUENCE GILTGEKTEI VRRRAEKLKV DYLFQGVVDK LSAAEELCNE LGINLEQVAY DATA SEQUENCE IGDDLNDAKL LKRVGIAGVP ASAPFYIRRL STIFLEKRGG EGVFREFVEK DATA SEQUENCE VLGINLEDFI AVIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 K N 1.687 122.081 120.400 -0.010 0.000 2.580 2 K HA -0.040 4.382 4.320 0.169 0.000 0.278 2 K C 0.047 176.642 176.600 -0.007 0.000 0.960 2 K CA 0.257 56.542 56.287 -0.002 0.000 0.988 2 K CB 0.345 32.850 32.500 0.009 0.000 0.887 2 K HN 0.677 nan 8.250 nan 0.000 0.509 3 E N 2.886 123.086 120.200 0.000 0.000 2.324 3 E HA 0.014 4.466 4.350 0.169 0.000 0.271 3 E C -0.710 175.897 176.600 0.011 0.000 1.028 3 E CA -0.339 56.063 56.400 0.003 0.000 0.890 3 E CB 0.500 30.204 29.700 0.007 0.000 1.004 3 E HN 0.243 nan 8.360 nan 0.000 0.431 4 I N 5.094 125.670 120.570 0.010 0.000 2.433 4 I HA 0.188 4.459 4.170 0.169 0.000 0.292 4 I C 0.644 176.785 176.117 0.041 0.000 1.001 4 I CA -0.600 60.715 61.300 0.025 0.000 1.119 4 I CB 1.602 39.605 38.000 0.006 0.000 1.289 4 I HN 0.662 nan 8.210 nan 0.000 0.438 5 K N 4.270 124.705 120.400 0.058 0.000 2.402 5 K HA 0.343 4.765 4.320 0.169 0.000 0.203 5 K C -0.572 176.089 176.600 0.101 0.000 1.077 5 K CA -0.078 56.250 56.287 0.069 0.000 1.051 5 K CB 1.344 33.877 32.500 0.055 0.000 0.907 5 K HN 0.430 nan 8.250 nan 0.000 0.554 6 L N 0.691 121.984 121.223 0.116 0.000 2.641 6 L HA 0.437 4.879 4.340 0.169 0.000 0.261 6 L C -1.793 175.195 176.870 0.196 0.000 0.926 6 L CA -0.421 54.516 54.840 0.161 0.000 0.917 6 L CB 1.509 43.645 42.059 0.128 0.000 1.361 6 L HN -0.062 nan 8.230 nan 0.000 0.417 7 I N 5.755 126.479 120.570 0.256 0.000 2.354 7 I HA 0.481 4.752 4.170 0.169 0.000 0.292 7 I C -0.628 175.742 176.117 0.421 0.000 0.989 7 I CA -0.449 61.057 61.300 0.342 0.000 1.188 7 I CB 1.384 39.588 38.000 0.341 0.000 1.342 7 I HN 0.481 nan 8.210 nan 0.000 0.457 8 L N 5.048 126.559 121.223 0.479 0.000 2.333 8 L HA 0.711 5.152 4.340 0.169 0.000 0.269 8 L C -0.209 176.996 176.870 0.559 0.000 1.010 8 L CA -0.537 54.600 54.840 0.495 0.000 0.818 8 L CB 2.328 44.648 42.059 0.435 0.000 1.306 8 L HN 0.485 nan 8.230 nan 0.000 0.430 9 T N -0.322 114.479 114.554 0.412 0.000 3.041 9 T HA 0.222 4.673 4.350 0.169 0.000 0.321 9 T C -1.132 173.603 174.700 0.059 0.000 1.184 9 T CA -0.607 61.590 62.100 0.162 0.000 1.050 9 T CB 1.647 70.637 68.868 0.203 0.000 1.159 9 T HN 0.668 nan 8.240 nan 0.000 0.469 10 D N 2.618 122.997 120.400 -0.036 0.000 2.363 10 D HA 0.279 5.021 4.640 0.169 0.000 0.240 10 D C 1.088 177.249 176.300 -0.232 0.000 1.236 10 D CA -0.322 53.652 54.000 -0.044 0.000 0.927 10 D CB 0.517 41.315 40.800 -0.004 0.000 1.150 10 D HN 0.354 nan 8.370 nan 0.000 0.458 11 I N -0.059 120.393 120.570 -0.197 0.000 3.098 11 I HA 0.025 4.296 4.170 0.169 0.000 0.241 11 I C 0.270 176.403 176.117 0.028 0.000 1.081 11 I CA 0.324 61.493 61.300 -0.218 0.000 1.487 11 I CB -0.819 37.072 38.000 -0.181 0.000 1.366 11 I HN 0.400 nan 8.210 nan 0.000 0.463 12 D N 1.776 122.193 120.400 0.029 0.000 2.417 12 D HA 0.253 4.994 4.640 0.169 0.000 0.250 12 D C 1.080 177.410 176.300 0.051 0.000 1.166 12 D CA 1.170 55.201 54.000 0.051 0.000 0.881 12 D CB 1.146 41.969 40.800 0.039 0.000 1.164 12 D HN 0.584 nan 8.370 nan 0.000 0.467 13 G N 1.314 110.151 108.800 0.061 0.000 2.199 13 G HA2 -0.309 3.753 3.960 0.169 0.000 0.254 13 G HA3 -0.309 3.753 3.960 0.169 0.000 0.254 13 G C 0.848 175.788 174.900 0.067 0.000 0.982 13 G CA 0.400 45.529 45.100 0.047 0.000 0.632 13 G HN 0.471 nan 8.290 nan 0.000 0.529 14 V N -1.799 118.191 119.914 0.127 0.000 2.939 14 V HA 0.273 4.495 4.120 0.169 0.000 0.228 14 V C 1.960 178.265 176.094 0.352 0.000 1.162 14 V CA 1.510 63.931 62.300 0.201 0.000 1.222 14 V CB -0.572 31.379 31.823 0.214 0.000 1.053 14 V HN 0.324 nan 8.190 nan 0.000 0.504 15 W N 2.124 123.471 121.300 0.077 0.000 2.937 15 W HA 0.224 4.987 4.660 0.172 0.000 0.245 15 W C 1.138 177.749 176.519 0.153 0.000 1.306 15 W CA 0.954 58.394 57.345 0.159 0.000 1.470 15 W CB -0.662 28.932 29.460 0.223 0.000 1.132 15 W HN 0.463 nan 8.180 nan 0.000 0.675 16 T N -3.536 111.181 114.554 0.271 0.000 2.812 16 T HA 0.226 4.677 4.350 0.169 0.000 0.294 16 T C 0.220 174.972 174.700 0.086 0.000 1.159 16 T CA -0.410 61.760 62.100 0.117 0.000 1.008 16 T CB 2.050 70.930 68.868 0.019 0.000 1.289 16 T HN -0.061 nan 8.240 nan 0.000 0.514 17 D N -0.874 119.558 120.400 0.054 0.000 2.323 17 D HA 0.266 5.007 4.640 0.169 0.000 0.239 17 D C 1.577 177.881 176.300 0.007 0.000 1.129 17 D CA 0.467 54.485 54.000 0.031 0.000 0.865 17 D CB -0.741 40.074 40.800 0.024 0.000 0.913 17 D HN 1.379 nan 8.370 nan 0.000 0.517 18 G N -0.809 107.997 108.800 0.011 0.000 2.199 18 G HA2 -0.200 3.861 3.960 0.169 0.000 0.254 18 G HA3 -0.200 3.861 3.960 0.169 0.000 0.254 18 G C 0.719 175.593 174.900 -0.042 0.000 0.982 18 G CA -0.049 45.047 45.100 -0.007 0.000 0.632 18 G HN 0.816 nan 8.290 nan 0.000 0.529 19 G N 0.176 108.935 108.800 -0.068 0.000 2.305 19 G HA2 0.448 4.509 3.960 0.169 0.000 0.243 19 G HA3 0.448 4.509 3.960 0.169 0.000 0.243 19 G C 0.096 174.917 174.900 -0.131 0.000 1.288 19 G CA 0.293 45.272 45.100 -0.201 0.000 0.901 19 G HN 0.503 nan 8.290 nan 0.000 0.516 20 M N 2.600 122.082 119.600 -0.196 0.000 2.053 20 M HA 0.307 4.888 4.480 0.169 0.000 0.297 20 M C -1.195 175.172 176.300 0.111 0.000 0.921 20 M CA -0.255 55.097 55.300 0.086 0.000 0.918 20 M CB 1.872 34.590 32.600 0.197 0.000 1.499 20 M HN 0.379 nan 8.290 nan 0.000 0.422 21 F N 2.713 122.857 119.950 0.323 0.000 2.411 21 F HA 0.476 5.103 4.527 0.167 0.000 0.350 21 F C -0.492 175.662 175.800 0.591 0.000 1.114 21 F CA -0.377 57.819 58.000 0.327 0.000 1.135 21 F CB 0.693 39.791 39.000 0.163 0.000 1.120 21 F HN 0.342 nan 8.300 nan 0.000 0.495 22 Y N 2.059 122.530 120.300 0.285 0.000 2.446 22 Y HA 0.299 4.950 4.550 0.168 0.000 0.345 22 Y C 0.069 176.103 175.900 0.223 0.000 0.984 22 Y CA -1.931 56.340 58.100 0.285 0.000 1.058 22 Y CB 1.269 39.820 38.460 0.152 0.000 1.220 22 Y HN 0.569 nan 8.280 nan 0.000 0.455 23 D N 0.153 120.817 120.400 0.439 0.000 2.588 23 D HA 0.137 4.879 4.640 0.169 0.000 0.268 23 D C 0.240 176.669 176.300 0.215 0.000 1.176 23 D CA -0.442 53.721 54.000 0.270 0.000 1.080 23 D CB 0.828 41.825 40.800 0.327 0.000 1.186 23 D HN 0.408 nan 8.370 nan 0.000 0.619 24 Q N -1.021 118.869 119.800 0.151 0.000 2.444 24 Q HA 0.023 4.464 4.340 0.169 0.000 0.206 24 Q C 1.219 177.280 176.000 0.102 0.000 0.948 24 Q CA 0.884 56.755 55.803 0.113 0.000 0.946 24 Q CB 0.199 28.984 28.738 0.079 0.000 1.027 24 Q HN 0.753 nan 8.270 nan 0.000 0.513 25 T N -4.801 109.822 114.554 0.116 0.000 3.044 25 T HA 0.368 4.819 4.350 0.169 0.000 0.260 25 T C 1.209 175.940 174.700 0.053 0.000 1.019 25 T CA 0.592 62.740 62.100 0.080 0.000 0.921 25 T CB 0.764 69.680 68.868 0.079 0.000 1.053 25 T HN 0.298 nan 8.240 nan 0.000 0.533 26 G N 1.341 110.176 108.800 0.058 0.000 2.159 26 G HA2 -0.214 3.847 3.960 0.169 0.000 0.227 26 G HA3 -0.214 3.847 3.960 0.169 0.000 0.227 26 G C -0.077 174.784 174.900 -0.065 0.000 0.986 26 G CA -0.098 45.000 45.100 -0.004 0.000 0.651 26 G HN 0.734 nan 8.290 nan 0.000 0.523 27 N N 0.691 119.376 118.700 -0.025 0.000 2.434 27 N HA 0.611 5.453 4.740 0.169 0.000 0.266 27 N C -0.169 175.240 175.510 -0.169 0.000 1.223 27 N CA 0.078 53.019 53.050 -0.182 0.000 0.972 27 N CB 1.185 39.525 38.487 -0.244 0.000 1.207 27 N HN 0.499 nan 8.380 nan 0.000 0.525 28 E N -0.037 119.894 120.200 -0.449 0.000 2.366 28 E HA 0.324 4.776 4.350 0.169 0.000 0.278 28 E C -1.326 175.131 176.600 -0.237 0.000 0.923 28 E CA -0.665 55.660 56.400 -0.124 0.000 0.761 28 E CB 1.279 30.850 29.700 -0.216 0.000 1.231 28 E HN 0.457 nan 8.360 nan 0.000 0.443 29 W N 2.258 123.620 121.300 0.103 0.000 2.799 29 W HA 0.532 5.293 4.660 0.168 0.000 0.349 29 W C -0.361 176.262 176.519 0.174 0.000 1.100 29 W CA -0.890 56.498 57.345 0.072 0.000 1.174 29 W CB 2.239 31.633 29.460 -0.110 0.000 1.427 29 W HN 0.322 nan 8.180 nan 0.000 0.547 30 K N 1.171 121.711 120.400 0.233 0.000 2.435 30 K HA 0.328 4.750 4.320 0.169 0.000 0.251 30 K C -0.789 175.710 176.600 -0.168 0.000 0.954 30 K CA -1.077 55.237 56.287 0.045 0.000 0.820 30 K CB 3.152 35.480 32.500 -0.287 0.000 1.292 30 K HN 0.162 nan 8.250 nan 0.000 0.436 31 K N 3.253 123.568 120.400 -0.142 0.000 2.334 31 K HA 0.274 4.695 4.320 0.169 0.000 0.265 31 K C -1.176 175.281 176.600 -0.238 0.000 1.039 31 K CA -0.365 55.846 56.287 -0.126 0.000 0.920 31 K CB 0.346 32.894 32.500 0.079 0.000 1.160 31 K HN 0.356 nan 8.250 nan 0.000 0.451 32 F N 1.513 121.551 119.950 0.146 0.000 2.368 32 F HA 0.270 4.897 4.527 0.166 0.000 0.315 32 F C 1.045 176.892 175.800 0.078 0.000 1.145 32 F CA -0.721 57.362 58.000 0.138 0.000 1.095 32 F CB 0.602 39.694 39.000 0.154 0.000 1.286 32 F HN 0.447 nan 8.300 nan 0.000 0.530 33 N N 0.061 118.909 118.700 0.246 0.000 2.407 33 N HA 0.081 4.922 4.740 0.169 0.000 0.277 33 N C 0.540 176.090 175.510 0.066 0.000 0.995 33 N CA -0.039 53.081 53.050 0.116 0.000 0.903 33 N CB 1.706 40.237 38.487 0.075 0.000 1.218 33 N HN 0.670 nan 8.380 nan 0.000 0.487 34 T N 1.459 116.044 114.554 0.052 0.000 2.822 34 T HA -0.165 4.287 4.350 0.169 0.000 0.270 34 T C 1.758 176.449 174.700 -0.015 0.000 1.064 34 T CA 2.215 64.323 62.100 0.013 0.000 1.131 34 T CB -0.019 68.856 68.868 0.012 0.000 0.858 34 T HN 0.554 nan 8.240 nan 0.000 0.483 35 S N 0.468 116.165 115.700 -0.004 0.000 2.400 35 S HA -0.154 4.417 4.470 0.169 0.000 0.232 35 S C 1.684 176.274 174.600 -0.016 0.000 1.025 35 S CA 1.702 59.899 58.200 -0.005 0.000 0.993 35 S CB -0.588 62.617 63.200 0.009 0.000 0.808 35 S HN 0.574 nan 8.310 nan 0.000 0.478 36 D N 0.998 121.365 120.400 -0.055 0.000 2.309 36 D HA -0.049 4.693 4.640 0.169 0.000 0.212 36 D C 2.168 178.416 176.300 -0.086 0.000 0.968 36 D CA 1.163 55.107 54.000 -0.094 0.000 0.882 36 D CB -0.397 40.198 40.800 -0.342 0.000 0.918 36 D HN 0.677 nan 8.370 nan 0.000 0.503 37 S N 0.394 116.036 115.700 -0.096 0.000 2.442 37 S HA -0.055 4.517 4.470 0.169 0.000 0.236 37 S C 2.084 176.681 174.600 -0.004 0.000 1.007 37 S CA 0.853 59.014 58.200 -0.064 0.000 0.965 37 S CB -0.071 63.091 63.200 -0.063 0.000 0.773 37 S HN 0.217 nan 8.310 nan 0.000 0.504 38 A N 1.645 124.465 122.820 -0.001 0.000 2.014 38 A HA 0.328 4.750 4.320 0.169 0.000 0.218 38 A C 2.291 179.956 177.584 0.136 0.000 1.163 38 A CA 1.113 53.158 52.037 0.015 0.000 0.652 38 A CB -1.536 17.481 19.000 0.029 0.000 0.808 38 A HN 0.624 nan 8.150 nan 0.000 0.449 39 G N 0.411 109.282 108.800 0.118 0.000 2.440 39 G HA2 -0.175 3.886 3.960 0.169 0.000 0.218 39 G HA3 -0.175 3.886 3.960 0.169 0.000 0.218 39 G C 1.354 176.330 174.900 0.127 0.000 1.154 39 G CA 1.218 46.337 45.100 0.032 0.000 0.767 39 G HN 0.370 nan 8.290 nan 0.000 0.552 40 I N 0.189 120.865 120.570 0.177 0.000 2.252 40 I HA -0.015 4.257 4.170 0.169 0.000 0.245 40 I C 2.397 178.425 176.117 -0.148 0.000 1.102 40 I CA 0.419 61.711 61.300 -0.012 0.000 1.385 40 I CB -1.345 36.624 38.000 -0.051 0.000 1.064 40 I HN 0.188 nan 8.210 nan 0.000 0.414 41 F N 1.079 120.922 119.950 -0.179 0.000 2.065 41 F HA -0.270 4.355 4.527 0.164 0.000 0.298 41 F C 2.411 178.105 175.800 -0.177 0.000 1.112 41 F CA 1.819 59.676 58.000 -0.239 0.000 1.212 41 F CB -0.702 38.052 39.000 -0.411 0.000 0.975 41 F HN -0.002 nan 8.300 nan 0.000 0.476 42 W N 0.081 121.362 121.300 -0.032 0.000 2.388 42 W HA -0.079 4.692 4.660 0.184 0.000 0.294 42 W C 2.626 179.055 176.519 -0.150 0.000 1.212 42 W CA 1.182 58.446 57.345 -0.135 0.000 1.271 42 W CB -0.872 28.583 29.460 -0.008 0.000 1.126 42 W HN 0.134 nan 8.180 nan 0.000 0.535 43 A N 0.024 122.911 122.820 0.111 0.000 1.865 43 A HA -0.258 4.163 4.320 0.169 0.000 0.217 43 A C 1.537 179.203 177.584 0.137 0.000 1.191 43 A CA 1.983 54.078 52.037 0.097 0.000 0.623 43 A CB -1.386 17.673 19.000 0.097 0.000 0.826 43 A HN 0.492 nan 8.150 nan 0.000 0.444 44 H N -0.978 118.076 119.070 -0.026 0.000 2.421 44 H HA -0.105 4.553 4.556 0.171 0.000 0.298 44 H C 2.221 177.461 175.328 -0.146 0.000 1.087 44 H CA 0.708 56.713 56.048 -0.073 0.000 1.330 44 H CB 0.019 29.735 29.762 -0.076 0.000 1.388 44 H HN 0.578 nan 8.280 nan 0.000 0.526 45 N N 1.250 119.854 118.700 -0.160 0.000 2.149 45 N HA -0.149 4.693 4.740 0.169 0.000 0.188 45 N C 0.994 176.487 175.510 -0.028 0.000 1.019 45 N CA 1.010 53.939 53.050 -0.201 0.000 0.857 45 N CB 0.165 38.427 38.487 -0.375 0.000 0.997 45 N HN 0.253 nan 8.380 nan 0.000 0.426 46 K N 0.064 120.482 120.400 0.030 0.000 2.417 46 K HA 0.112 4.534 4.320 0.169 0.000 0.196 46 K C 0.721 177.347 176.600 0.043 0.000 1.023 46 K CA 0.439 56.751 56.287 0.042 0.000 1.122 46 K CB -0.094 32.436 32.500 0.051 0.000 0.850 46 K HN 0.347 nan 8.250 nan 0.000 0.521 47 G N 2.065 110.893 108.800 0.046 0.000 2.198 47 G HA2 -0.205 3.856 3.960 0.169 0.000 0.257 47 G HA3 -0.205 3.856 3.960 0.169 0.000 0.257 47 G C -0.065 174.881 174.900 0.076 0.000 1.042 47 G CA -0.167 44.958 45.100 0.041 0.000 0.791 47 G HN 0.185 nan 8.290 nan 0.000 0.502 48 I N 1.326 121.973 120.570 0.128 0.000 2.378 48 I HA 0.392 4.664 4.170 0.169 0.000 0.291 48 I C -1.843 174.425 176.117 0.252 0.000 0.992 48 I CA -3.153 58.242 61.300 0.157 0.000 1.154 48 I CB 1.308 39.387 38.000 0.132 0.000 1.315 48 I HN -0.069 nan 8.210 nan 0.000 0.448 49 P HA 0.327 nan 4.420 nan 0.000 0.277 49 P C -0.707 176.808 177.300 0.358 0.000 1.240 49 P CA -0.300 62.995 63.100 0.324 0.000 0.798 49 P CB 1.756 33.658 31.700 0.337 0.000 0.979 50 V N 1.225 121.373 119.914 0.389 0.000 2.604 50 V HA 0.734 4.955 4.120 0.169 0.000 0.305 50 V C 0.621 176.956 176.094 0.402 0.000 1.043 50 V CA -0.420 62.116 62.300 0.394 0.000 0.888 50 V CB 1.874 33.933 31.823 0.393 0.000 0.995 50 V HN 0.847 nan 8.190 nan 0.000 0.429 51 G N 3.512 112.556 108.800 0.406 0.000 2.542 51 G HA2 0.761 4.823 3.960 0.169 0.000 0.311 51 G HA3 0.761 4.823 3.960 0.169 0.000 0.311 51 G C -1.194 173.864 174.900 0.263 0.000 1.298 51 G CA -0.641 44.698 45.100 0.399 0.000 0.973 51 G HN 0.596 nan 8.290 nan 0.000 0.487 52 I N 1.345 122.011 120.570 0.160 0.000 2.336 52 I HA 0.340 4.612 4.170 0.169 0.000 0.292 52 I C -0.414 175.795 176.117 0.153 0.000 0.991 52 I CA -0.480 60.828 61.300 0.013 0.000 1.227 52 I CB 1.601 39.470 38.000 -0.218 0.000 1.366 52 I HN 0.071 nan 8.210 nan 0.000 0.466 53 L N 6.122 127.422 121.223 0.128 0.000 2.342 53 L HA 0.507 4.949 4.340 0.169 0.000 0.276 53 L C -0.240 176.672 176.870 0.070 0.000 0.997 53 L CA -0.227 54.688 54.840 0.126 0.000 0.838 53 L CB 1.724 43.820 42.059 0.062 0.000 1.224 53 L HN 0.519 nan 8.230 nan 0.000 0.416 54 T N 0.830 115.413 114.554 0.048 0.000 2.893 54 T HA 0.464 4.915 4.350 0.169 0.000 0.293 54 T C 0.951 175.670 174.700 0.031 0.000 1.027 54 T CA 0.026 62.139 62.100 0.022 0.000 0.988 54 T CB 1.889 70.746 68.868 -0.019 0.000 1.043 54 T HN 0.658 nan 8.240 nan 0.000 0.461 55 G N 2.318 111.135 108.800 0.029 0.000 2.464 55 G HA2 0.076 4.138 3.960 0.169 0.000 0.217 55 G HA3 0.076 4.138 3.960 0.169 0.000 0.217 55 G C 0.515 175.430 174.900 0.025 0.000 1.138 55 G CA 0.294 45.410 45.100 0.026 0.000 0.793 55 G HN 0.656 nan 8.290 nan 0.000 0.539 56 E N -0.096 120.119 120.200 0.025 0.000 2.369 56 E HA 0.354 4.805 4.350 0.169 0.000 0.255 56 E C -0.508 176.102 176.600 0.016 0.000 1.172 56 E CA -0.156 56.258 56.400 0.024 0.000 0.932 56 E CB 1.327 31.044 29.700 0.030 0.000 1.040 56 E HN 0.169 nan 8.360 nan 0.000 0.454 57 K N 0.852 121.258 120.400 0.010 0.000 2.613 57 K HA 0.271 4.692 4.320 0.169 0.000 0.248 57 K C -1.474 175.120 176.600 -0.009 0.000 0.959 57 K CA -0.266 56.022 56.287 0.001 0.000 0.855 57 K CB 0.970 33.471 32.500 0.001 0.000 1.143 57 K HN 0.616 nan 8.250 nan 0.000 0.437 58 T N -0.281 114.266 114.554 -0.011 0.000 2.900 58 T HA 0.294 4.745 4.350 0.169 0.000 0.303 58 T C 0.567 175.252 174.700 -0.025 0.000 1.142 58 T CA -0.861 61.226 62.100 -0.021 0.000 1.007 58 T CB 1.669 70.534 68.868 -0.005 0.000 1.156 58 T HN 0.409 nan 8.240 nan 0.000 0.490 59 E N 0.663 120.837 120.200 -0.043 0.000 2.150 59 E HA -0.029 4.422 4.350 0.169 0.000 0.193 59 E C 1.975 178.559 176.600 -0.026 0.000 0.985 59 E CA 0.807 57.180 56.400 -0.045 0.000 0.814 59 E CB -0.268 29.393 29.700 -0.066 0.000 0.752 59 E HN 0.718 nan 8.360 nan 0.000 0.466 60 I N 0.534 121.096 120.570 -0.013 0.000 2.091 60 I HA -0.333 3.938 4.170 0.169 0.000 0.240 60 I C 2.428 178.622 176.117 0.128 0.000 1.046 60 I CA 1.310 62.650 61.300 0.067 0.000 1.306 60 I CB -0.513 37.544 38.000 0.094 0.000 1.018 60 I HN -0.038 nan 8.210 nan 0.000 0.404 61 V N 0.400 120.378 119.914 0.106 0.000 2.453 61 V HA -0.178 4.044 4.120 0.169 0.000 0.247 61 V C 2.596 178.657 176.094 -0.054 0.000 1.048 61 V CA 1.304 63.635 62.300 0.052 0.000 1.049 61 V CB -0.770 31.070 31.823 0.028 0.000 0.672 61 V HN 0.385 nan 8.190 nan 0.000 0.457 62 R N 0.774 121.249 120.500 -0.043 0.000 2.096 62 R HA -0.190 4.251 4.340 0.169 0.000 0.240 62 R C 2.444 178.707 176.300 -0.062 0.000 1.139 62 R CA 2.003 58.067 56.100 -0.060 0.000 0.952 62 R CB -0.319 29.951 30.300 -0.050 0.000 0.854 62 R HN 0.468 nan 8.270 nan 0.000 0.436 63 R N -0.504 119.968 120.500 -0.046 0.000 2.073 63 R HA -0.085 4.356 4.340 0.169 0.000 0.229 63 R C 2.447 178.706 176.300 -0.069 0.000 1.120 63 R CA 1.290 57.364 56.100 -0.044 0.000 0.967 63 R CB -0.356 29.930 30.300 -0.024 0.000 0.862 63 R HN 0.047 nan 8.270 nan 0.000 0.436 64 R N 1.337 121.766 120.500 -0.118 0.000 2.081 64 R HA -0.069 4.372 4.340 0.169 0.000 0.235 64 R C 1.996 178.203 176.300 -0.155 0.000 1.131 64 R CA 1.869 57.820 56.100 -0.248 0.000 0.960 64 R CB -0.636 29.233 30.300 -0.720 0.000 0.856 64 R HN 0.242 nan 8.270 nan 0.000 0.436 65 A N 0.192 122.931 122.820 -0.135 0.000 1.930 65 A HA -0.118 4.304 4.320 0.169 0.000 0.217 65 A C 1.957 179.515 177.584 -0.044 0.000 1.175 65 A CA 1.588 53.573 52.037 -0.086 0.000 0.627 65 A CB -0.382 18.542 19.000 -0.127 0.000 0.815 65 A HN 0.517 nan 8.150 nan 0.000 0.443 66 E N -0.543 119.625 120.200 -0.054 0.000 2.076 66 E HA -0.125 4.326 4.350 0.169 0.000 0.190 66 E C 2.038 178.625 176.600 -0.023 0.000 0.979 66 E CA 0.856 57.233 56.400 -0.039 0.000 0.807 66 E CB -0.107 29.567 29.700 -0.044 0.000 0.761 66 E HN 0.558 nan 8.360 nan 0.000 0.454 67 K N 0.667 121.049 120.400 -0.030 0.000 2.063 67 K HA -0.170 4.251 4.320 0.169 0.000 0.208 67 K C 1.585 178.182 176.600 -0.004 0.000 1.048 67 K CA 0.959 57.234 56.287 -0.020 0.000 0.928 67 K CB 0.057 32.538 32.500 -0.032 0.000 0.713 67 K HN 0.036 nan 8.250 nan 0.000 0.442 68 L N 1.296 122.522 121.223 0.005 0.000 2.599 68 L HA 0.058 4.499 4.340 0.169 0.000 0.230 68 L C 0.106 177.016 176.870 0.067 0.000 1.141 68 L CA 1.007 55.867 54.840 0.033 0.000 0.877 68 L CB -0.334 41.759 42.059 0.055 0.000 1.009 68 L HN 0.134 nan 8.230 nan 0.000 0.447 69 K N -1.131 119.303 120.400 0.056 0.000 3.096 69 K HA -0.159 4.262 4.320 0.169 0.000 0.266 69 K C -0.006 176.676 176.600 0.137 0.000 1.043 69 K CA -0.012 56.324 56.287 0.081 0.000 0.758 69 K CB -2.213 30.354 32.500 0.113 0.000 1.260 69 K HN 0.067 nan 8.250 nan 0.000 0.481 70 V N 1.469 121.436 119.914 0.088 0.000 2.740 70 V HA -0.083 4.138 4.120 0.169 0.000 0.303 70 V C 1.770 177.878 176.094 0.024 0.000 1.054 70 V CA 0.366 62.728 62.300 0.102 0.000 1.106 70 V CB 0.993 32.860 31.823 0.073 0.000 0.957 70 V HN 0.318 nan 8.190 nan 0.000 0.486 71 D N 1.868 122.284 120.400 0.027 0.000 2.137 71 D HA -0.018 4.724 4.640 0.169 0.000 0.202 71 D C -0.256 175.672 176.300 -0.620 0.000 0.970 71 D CA 1.671 55.507 54.000 -0.272 0.000 0.837 71 D CB 0.266 40.925 40.800 -0.236 0.000 0.981 71 D HN 0.596 nan 8.370 nan 0.000 0.475 72 Y N -0.242 120.069 120.300 0.018 0.000 2.477 72 Y HA 0.451 5.102 4.550 0.168 0.000 0.347 72 Y C -0.620 175.159 175.900 -0.202 0.000 0.981 72 Y CA -1.232 56.795 58.100 -0.120 0.000 1.033 72 Y CB 2.135 40.632 38.460 0.063 0.000 1.245 72 Y HN -0.245 nan 8.280 nan 0.000 0.455 73 L N 4.180 125.206 121.223 -0.328 0.000 2.404 73 L HA 0.664 5.105 4.340 0.169 0.000 0.272 73 L C -2.224 174.352 176.870 -0.489 0.000 0.980 73 L CA -0.913 53.764 54.840 -0.273 0.000 0.836 73 L CB 0.478 42.422 42.059 -0.192 0.000 1.238 73 L HN 0.441 nan 8.230 nan 0.000 0.408 74 F N 3.692 123.648 119.950 0.010 0.000 2.460 74 F HA 0.617 5.244 4.527 0.168 0.000 0.341 74 F C 0.303 176.090 175.800 -0.022 0.000 1.130 74 F CA -0.402 57.597 58.000 -0.002 0.000 0.962 74 F CB 1.706 40.703 39.000 -0.004 0.000 1.171 74 F HN 0.453 nan 8.300 nan 0.000 0.436 75 Q N 0.743 120.611 119.800 0.113 0.000 2.306 75 Q HA 0.564 5.006 4.340 0.169 0.000 0.269 75 Q C 0.708 176.744 176.000 0.060 0.000 1.053 75 Q CA -0.837 55.001 55.803 0.059 0.000 0.879 75 Q CB 1.993 30.739 28.738 0.013 0.000 1.344 75 Q HN 0.932 nan 8.270 nan 0.000 0.464 76 G N 0.189 109.011 108.800 0.037 0.000 2.321 76 G HA2 -0.246 3.815 3.960 0.169 0.000 0.287 76 G HA3 -0.246 3.815 3.960 0.169 0.000 0.287 76 G C -0.027 174.892 174.900 0.032 0.000 1.018 76 G CA 0.228 45.346 45.100 0.030 0.000 0.855 76 G HN 0.303 nan 8.290 nan 0.000 0.507 77 V N -0.054 119.881 119.914 0.036 0.000 2.508 77 V HA 0.235 4.456 4.120 0.169 0.000 0.281 77 V C 1.605 177.698 176.094 -0.001 0.000 1.041 77 V CA 0.165 62.474 62.300 0.015 0.000 1.016 77 V CB 1.520 33.346 31.823 0.004 0.000 0.984 77 V HN 0.149 nan 8.190 nan 0.000 0.478 78 V N 2.194 122.101 119.914 -0.012 0.000 3.125 78 V HA 0.138 4.360 4.120 0.169 0.000 0.249 78 V C 0.683 176.761 176.094 -0.027 0.000 1.113 78 V CA 0.778 63.070 62.300 -0.013 0.000 1.106 78 V CB 0.104 31.921 31.823 -0.009 0.000 0.768 78 V HN 0.918 nan 8.190 nan 0.000 0.468 79 D N 0.211 120.583 120.400 -0.047 0.000 2.438 79 D HA 0.238 4.979 4.640 0.169 0.000 0.257 79 D C 0.998 177.237 176.300 -0.101 0.000 1.148 79 D CA -0.184 53.777 54.000 -0.064 0.000 0.902 79 D CB 1.077 41.839 40.800 -0.063 0.000 1.062 79 D HN 0.099 nan 8.370 nan 0.000 0.518 80 K N 1.705 122.041 120.400 -0.108 0.000 2.097 80 K HA -0.112 4.310 4.320 0.169 0.000 0.205 80 K C 1.754 178.221 176.600 -0.221 0.000 1.050 80 K CA 0.532 56.715 56.287 -0.173 0.000 0.938 80 K CB 0.237 32.629 32.500 -0.181 0.000 0.718 80 K HN 0.273 nan 8.250 nan 0.000 0.442 81 L N 1.267 122.386 121.223 -0.172 0.000 2.017 81 L HA -0.153 4.288 4.340 0.169 0.000 0.208 81 L C 2.025 178.803 176.870 -0.155 0.000 1.073 81 L CA 1.818 56.561 54.840 -0.162 0.000 0.745 81 L CB -0.647 41.347 42.059 -0.109 0.000 0.894 81 L HN -0.039 nan 8.230 nan 0.000 0.432 82 S N -0.308 115.311 115.700 -0.135 0.000 2.382 82 S HA -0.137 4.434 4.470 0.169 0.000 0.228 82 S C 2.048 176.538 174.600 -0.184 0.000 1.027 82 S CA 1.091 59.212 58.200 -0.132 0.000 0.991 82 S CB -0.529 62.609 63.200 -0.104 0.000 0.823 82 S HN 0.698 nan 8.310 nan 0.000 0.469 83 A N 1.210 123.887 122.820 -0.238 0.000 1.929 83 A HA 0.229 4.651 4.320 0.169 0.000 0.216 83 A C 2.305 179.643 177.584 -0.410 0.000 1.176 83 A CA 1.491 53.304 52.037 -0.374 0.000 0.628 83 A CB -0.892 17.848 19.000 -0.434 0.000 0.816 83 A HN 0.499 nan 8.150 nan 0.000 0.444 84 A N -0.025 122.607 122.820 -0.314 0.000 1.873 84 A HA -0.146 4.275 4.320 0.169 0.000 0.215 84 A C 1.911 179.376 177.584 -0.198 0.000 1.186 84 A CA 1.600 53.482 52.037 -0.259 0.000 0.616 84 A CB -0.532 18.326 19.000 -0.235 0.000 0.823 84 A HN 0.604 nan 8.150 nan 0.000 0.442 85 E N -0.191 119.908 120.200 -0.168 0.000 2.058 85 E HA -0.223 4.229 4.350 0.169 0.000 0.194 85 E C 2.026 178.551 176.600 -0.125 0.000 0.997 85 E CA 1.478 57.805 56.400 -0.122 0.000 0.801 85 E CB -0.228 29.412 29.700 -0.100 0.000 0.746 85 E HN 0.720 nan 8.360 nan 0.000 0.450 86 E N 0.752 120.860 120.200 -0.153 0.000 2.097 86 E HA -0.210 4.242 4.350 0.169 0.000 0.196 86 E C 2.232 178.743 176.600 -0.148 0.000 1.000 86 E CA 0.731 57.047 56.400 -0.139 0.000 0.804 86 E CB -0.127 29.479 29.700 -0.156 0.000 0.740 86 E HN 0.237 nan 8.360 nan 0.000 0.454 87 L N 0.425 121.517 121.223 -0.220 0.000 2.046 87 L HA -0.218 4.223 4.340 0.169 0.000 0.208 87 L C 2.394 179.171 176.870 -0.154 0.000 1.077 87 L CA 0.985 55.689 54.840 -0.227 0.000 0.747 87 L CB -0.159 41.714 42.059 -0.309 0.000 0.896 87 L HN 0.343 nan 8.230 nan 0.000 0.432 88 C N -0.425 118.803 119.300 -0.119 0.000 2.413 88 C HA -0.182 4.380 4.460 0.169 0.000 0.276 88 C C 2.487 177.447 174.990 -0.050 0.000 1.248 88 C CA 1.377 60.353 59.018 -0.070 0.000 1.742 88 C CB -1.309 26.397 27.740 -0.056 0.000 2.017 88 C HN 0.626 nan 8.230 nan 0.000 0.481 89 N N 0.704 119.371 118.700 -0.055 0.000 2.104 89 N HA -0.175 4.666 4.740 0.169 0.000 0.190 89 N C 1.813 177.308 175.510 -0.024 0.000 1.024 89 N CA 1.608 54.637 53.050 -0.036 0.000 0.853 89 N CB -0.338 38.126 38.487 -0.039 0.000 1.008 89 N HN 0.625 nan 8.380 nan 0.000 0.424 90 E N -0.754 119.427 120.200 -0.033 0.000 2.110 90 E HA -0.151 4.301 4.350 0.169 0.000 0.193 90 E C 0.821 177.425 176.600 0.007 0.000 0.988 90 E CA 0.882 57.277 56.400 -0.008 0.000 0.804 90 E CB 0.059 29.754 29.700 -0.009 0.000 0.745 90 E HN 0.273 nan 8.360 nan 0.000 0.458 91 L N -0.294 120.925 121.223 -0.006 0.000 2.592 91 L HA 0.250 4.691 4.340 0.169 0.000 0.227 91 L C 1.248 178.129 176.870 0.018 0.000 1.127 91 L CA 0.972 55.824 54.840 0.020 0.000 0.884 91 L CB 0.230 42.302 42.059 0.022 0.000 1.065 91 L HN 0.259 nan 8.230 nan 0.000 0.457 92 G N 1.114 109.917 108.800 0.005 0.000 2.295 92 G HA2 -0.280 3.781 3.960 0.169 0.000 0.287 92 G HA3 -0.280 3.781 3.960 0.169 0.000 0.287 92 G C 0.284 175.188 174.900 0.007 0.000 1.055 92 G CA 0.854 45.957 45.100 0.006 0.000 0.922 92 G HN 0.490 nan 8.290 nan 0.000 0.503 93 I N -3.314 117.258 120.570 0.002 0.000 3.170 93 I HA 0.840 5.112 4.170 0.169 0.000 0.312 93 I C -0.163 175.953 176.117 -0.002 0.000 1.085 93 I CA -1.546 59.758 61.300 0.006 0.000 0.999 93 I CB 2.102 40.112 38.000 0.016 0.000 1.233 93 I HN 0.153 nan 8.210 nan 0.000 0.467 94 N N 2.502 121.204 118.700 0.003 0.000 2.471 94 N HA 0.370 5.212 4.740 0.169 0.000 0.288 94 N C 0.241 175.753 175.510 0.003 0.000 1.220 94 N CA -0.847 52.202 53.050 -0.001 0.000 0.893 94 N CB 1.807 40.294 38.487 0.001 0.000 1.256 94 N HN 0.927 nan 8.380 nan 0.000 0.534 95 L N -0.426 120.795 121.223 -0.003 0.000 2.127 95 L HA -0.139 4.302 4.340 0.169 0.000 0.211 95 L C 2.087 178.973 176.870 0.026 0.000 1.089 95 L CA 1.468 56.311 54.840 0.005 0.000 0.757 95 L CB -0.398 41.656 42.059 -0.007 0.000 0.899 95 L HN 0.685 nan 8.230 nan 0.000 0.434 96 E N 0.533 120.746 120.200 0.023 0.000 2.333 96 E HA -0.220 4.232 4.350 0.169 0.000 0.198 96 E C 1.580 178.202 176.600 0.037 0.000 1.007 96 E CA 1.128 57.547 56.400 0.030 0.000 0.845 96 E CB 0.030 29.743 29.700 0.021 0.000 0.766 96 E HN 0.512 nan 8.360 nan 0.000 0.507 97 Q N -0.634 119.187 119.800 0.036 0.000 2.204 97 Q HA 0.224 4.666 4.340 0.169 0.000 0.209 97 Q C -0.797 175.240 176.000 0.061 0.000 0.861 97 Q CA -0.267 55.561 55.803 0.041 0.000 0.971 97 Q CB 1.487 30.245 28.738 0.034 0.000 1.095 97 Q HN 0.005 nan 8.270 nan 0.000 0.486 98 V N 0.859 120.819 119.914 0.077 0.000 2.483 98 V HA 0.646 4.868 4.120 0.169 0.000 0.295 98 V C -0.314 175.880 176.094 0.166 0.000 1.035 98 V CA -0.891 61.480 62.300 0.117 0.000 0.896 98 V CB 1.620 33.505 31.823 0.102 0.000 0.986 98 V HN 0.187 nan 8.190 nan 0.000 0.447 99 A N 4.406 127.361 122.820 0.224 0.000 2.288 99 A HA 0.755 5.177 4.320 0.169 0.000 0.320 99 A C -1.370 176.549 177.584 0.559 0.000 1.217 99 A CA -0.394 51.852 52.037 0.349 0.000 0.840 99 A CB 0.565 19.663 19.000 0.163 0.000 1.179 99 A HN 0.818 nan 8.150 nan 0.000 0.504 100 Y N 2.311 122.841 120.300 0.383 0.000 2.425 100 Y HA 0.669 5.324 4.550 0.175 0.000 0.344 100 Y C -0.948 174.915 175.900 -0.062 0.000 0.969 100 Y CA -1.382 56.842 58.100 0.205 0.000 1.052 100 Y CB 1.531 40.054 38.460 0.105 0.000 1.215 100 Y HN 0.701 nan 8.280 nan 0.000 0.451 101 I N 5.583 125.567 120.570 -0.977 0.000 2.436 101 I HA 0.870 5.142 4.170 0.169 0.000 0.289 101 I C -0.676 174.805 176.117 -1.061 0.000 1.010 101 I CA -0.292 60.365 61.300 -1.071 0.000 1.098 101 I CB 1.243 38.542 38.000 -1.168 0.000 1.266 101 I HN 0.807 nan 8.210 nan 0.000 0.434 102 G N 4.563 112.954 108.800 -0.683 0.000 2.684 102 G HA2 0.354 4.416 3.960 0.169 0.000 0.290 102 G HA3 0.354 4.416 3.960 0.169 0.000 0.290 102 G C -0.995 173.812 174.900 -0.155 0.000 1.425 102 G CA -0.220 44.665 45.100 -0.358 0.000 0.822 102 G HN 0.629 nan 8.290 nan 0.000 0.482 103 D N -1.251 119.115 120.400 -0.057 0.000 2.525 103 D HA 0.199 4.940 4.640 0.169 0.000 0.231 103 D C -0.448 175.855 176.300 0.004 0.000 1.216 103 D CA 0.111 54.090 54.000 -0.034 0.000 0.813 103 D CB 1.175 41.959 40.800 -0.027 0.000 1.108 103 D HN 0.243 nan 8.370 nan 0.000 0.524 104 D N -0.397 120.027 120.400 0.041 0.000 2.825 104 D HA 0.281 5.022 4.640 0.169 0.000 0.327 104 D C 1.611 177.973 176.300 0.104 0.000 1.277 104 D CA -0.603 53.441 54.000 0.073 0.000 0.950 104 D CB 1.270 42.105 40.800 0.060 0.000 1.438 104 D HN -0.165 nan 8.370 nan 0.000 0.526 105 L N 0.711 122.006 121.223 0.121 0.000 2.021 105 L HA -0.238 4.203 4.340 0.169 0.000 0.215 105 L C 1.836 178.745 176.870 0.065 0.000 1.074 105 L CA 1.797 56.696 54.840 0.099 0.000 0.760 105 L CB -0.870 41.236 42.059 0.078 0.000 0.889 105 L HN 0.438 nan 8.230 nan 0.000 0.433 106 N N -1.233 117.504 118.700 0.061 0.000 2.573 106 N HA -0.176 4.666 4.740 0.169 0.000 0.187 106 N C 0.941 176.488 175.510 0.061 0.000 1.107 106 N CA 1.222 54.300 53.050 0.047 0.000 0.918 106 N CB -0.461 38.050 38.487 0.039 0.000 0.966 106 N HN 0.399 nan 8.380 nan 0.000 0.448 107 D N -0.127 120.334 120.400 0.102 0.000 2.392 107 D HA 0.190 4.932 4.640 0.169 0.000 0.206 107 D C 1.628 178.013 176.300 0.141 0.000 1.046 107 D CA 0.498 54.606 54.000 0.180 0.000 0.865 107 D CB 0.149 41.097 40.800 0.246 0.000 0.969 107 D HN 0.373 nan 8.370 nan 0.000 0.509 108 A N 1.635 124.508 122.820 0.088 0.000 1.933 108 A HA -0.201 4.220 4.320 0.169 0.000 0.218 108 A C 2.088 179.697 177.584 0.042 0.000 1.175 108 A CA 1.273 53.351 52.037 0.068 0.000 0.628 108 A CB -0.266 18.765 19.000 0.051 0.000 0.814 108 A HN 0.074 nan 8.150 nan 0.000 0.444 109 K N -1.032 119.377 120.400 0.015 0.000 2.057 109 K HA -0.077 4.345 4.320 0.169 0.000 0.206 109 K C 1.924 178.513 176.600 -0.018 0.000 1.050 109 K CA 1.301 57.583 56.287 -0.009 0.000 0.935 109 K CB -0.311 32.173 32.500 -0.026 0.000 0.715 109 K HN 0.394 nan 8.250 nan 0.000 0.439 110 L N 1.489 122.686 121.223 -0.043 0.000 2.027 110 L HA -0.111 4.331 4.340 0.169 0.000 0.206 110 L C 1.859 178.743 176.870 0.023 0.000 1.074 110 L CA 1.435 56.219 54.840 -0.094 0.000 0.745 110 L CB -0.390 41.478 42.059 -0.318 0.000 0.898 110 L HN 0.117 nan 8.230 nan 0.000 0.433 111 L N -0.446 120.858 121.223 0.135 0.000 2.081 111 L HA -0.284 4.158 4.340 0.169 0.000 0.212 111 L C 2.499 179.429 176.870 0.100 0.000 1.080 111 L CA 1.610 56.559 54.840 0.181 0.000 0.754 111 L CB -0.531 41.620 42.059 0.154 0.000 0.893 111 L HN 0.241 nan 8.230 nan 0.000 0.433 112 K N -0.567 119.869 120.400 0.059 0.000 2.362 112 K HA -0.077 4.345 4.320 0.169 0.000 0.200 112 K C 1.825 178.445 176.600 0.033 0.000 1.046 112 K CA 0.854 57.164 56.287 0.038 0.000 0.952 112 K CB 0.192 32.705 32.500 0.020 0.000 0.753 112 K HN 0.097 nan 8.250 nan 0.000 0.466 113 R N -0.402 120.117 120.500 0.031 0.000 2.419 113 R HA 0.136 4.577 4.340 0.169 0.000 0.235 113 R C 0.160 176.478 176.300 0.030 0.000 0.899 113 R CA 0.187 56.297 56.100 0.017 0.000 1.048 113 R CB 0.338 30.633 30.300 -0.009 0.000 1.182 113 R HN 0.084 nan 8.270 nan 0.000 0.544 114 V N -2.333 117.617 119.914 0.061 0.000 2.904 114 V HA 0.546 4.767 4.120 0.169 0.000 0.305 114 V C 1.542 177.690 176.094 0.089 0.000 1.067 114 V CA -0.156 62.195 62.300 0.085 0.000 1.044 114 V CB 1.168 33.081 31.823 0.150 0.000 1.050 114 V HN 0.132 nan 8.190 nan 0.000 0.475 115 G N 1.812 110.663 108.800 0.086 0.000 2.422 115 G HA2 0.049 4.111 3.960 0.169 0.000 0.218 115 G HA3 0.049 4.111 3.960 0.169 0.000 0.218 115 G C 0.521 175.476 174.900 0.091 0.000 1.146 115 G CA 0.695 45.839 45.100 0.073 0.000 0.769 115 G HN 0.687 nan 8.290 nan 0.000 0.547 116 I N 0.413 121.064 120.570 0.136 0.000 2.468 116 I HA 0.540 4.812 4.170 0.169 0.000 0.285 116 I C -0.495 175.792 176.117 0.282 0.000 1.039 116 I CA -0.870 60.533 61.300 0.173 0.000 1.074 116 I CB 2.351 40.427 38.000 0.127 0.000 1.228 116 I HN 0.060 nan 8.210 nan 0.000 0.436 117 A N 4.554 127.511 122.820 0.229 0.000 2.304 117 A HA 0.876 5.297 4.320 0.169 0.000 0.323 117 A C -0.018 177.657 177.584 0.152 0.000 1.195 117 A CA -0.499 51.651 52.037 0.187 0.000 0.826 117 A CB 1.170 20.245 19.000 0.125 0.000 1.184 117 A HN 0.822 nan 8.150 nan 0.000 0.496 118 G N 0.351 109.113 108.800 -0.062 0.000 2.513 118 G HA2 0.581 4.642 3.960 0.169 0.000 0.317 118 G HA3 0.581 4.642 3.960 0.169 0.000 0.317 118 G C -1.342 173.360 174.900 -0.330 0.000 1.277 118 G CA -0.465 44.501 45.100 -0.223 0.000 0.955 118 G HN 0.907 nan 8.290 nan 0.000 0.484 119 V N 3.325 123.127 119.914 -0.187 0.000 2.623 119 V HA 0.404 4.626 4.120 0.169 0.000 0.304 119 V C -2.282 173.732 176.094 -0.134 0.000 1.054 119 V CA -1.495 60.710 62.300 -0.157 0.000 0.882 119 V CB 2.563 34.331 31.823 -0.091 0.000 1.002 119 V HN 0.613 nan 8.190 nan 0.000 0.424 120 P HA 0.208 nan 4.420 nan 0.000 0.272 120 P C 0.661 177.911 177.300 -0.083 0.000 1.230 120 P CA -0.087 62.955 63.100 -0.097 0.000 0.788 120 P CB 0.823 32.490 31.700 -0.055 0.000 0.949 121 A N 1.498 124.264 122.820 -0.089 0.000 2.070 121 A HA -0.150 4.272 4.320 0.169 0.000 0.220 121 A C 1.850 179.422 177.584 -0.020 0.000 1.159 121 A CA 2.014 54.019 52.037 -0.054 0.000 0.656 121 A CB -1.523 17.445 19.000 -0.054 0.000 0.800 121 A HN 0.594 nan 8.150 nan 0.000 0.453 122 S N -0.600 115.085 115.700 -0.025 0.000 2.562 122 S HA 0.497 5.068 4.470 0.169 0.000 0.221 122 S C 0.930 175.514 174.600 -0.026 0.000 0.975 122 S CA 0.232 58.422 58.200 -0.017 0.000 0.918 122 S CB -0.535 62.657 63.200 -0.012 0.000 0.772 122 S HN 0.782 nan 8.310 nan 0.000 0.531 123 A N 2.626 125.424 122.820 -0.037 0.000 2.313 123 A HA 0.637 5.059 4.320 0.169 0.000 0.261 123 A C -2.482 175.052 177.584 -0.085 0.000 1.090 123 A CA -1.754 50.249 52.037 -0.055 0.000 0.807 123 A CB -0.410 18.555 19.000 -0.059 0.000 1.055 123 A HN 0.237 nan 8.150 nan 0.000 0.492 124 P HA 0.044 nan 4.420 nan 0.000 0.267 124 P C 0.527 177.651 177.300 -0.293 0.000 1.200 124 P CA -0.109 62.805 63.100 -0.310 0.000 0.772 124 P CB 0.204 31.536 31.700 -0.613 0.000 0.855 125 F N 3.428 123.156 119.950 -0.369 0.000 2.161 125 F HA -0.265 4.362 4.527 0.166 0.000 0.300 125 F C 1.707 177.447 175.800 -0.100 0.000 1.089 125 F CA 1.580 59.471 58.000 -0.181 0.000 1.282 125 F CB -0.786 38.149 39.000 -0.108 0.000 1.010 125 F HN 0.361 nan 8.300 nan 0.000 0.485 126 Y N -1.277 118.906 120.300 -0.194 0.000 2.516 126 Y HA 0.088 4.741 4.550 0.171 0.000 0.291 126 Y C 1.848 177.623 175.900 -0.209 0.000 1.131 126 Y CA 0.003 57.925 58.100 -0.296 0.000 1.281 126 Y CB -1.319 37.110 38.460 -0.052 0.000 1.013 126 Y HN 0.062 nan 8.280 nan 0.000 0.554 127 I N 0.779 121.348 120.570 -0.003 0.000 2.494 127 I HA -0.048 4.224 4.170 0.169 0.000 0.250 127 I C 2.364 178.438 176.117 -0.072 0.000 1.112 127 I CA 0.727 62.034 61.300 0.012 0.000 1.438 127 I CB -1.170 36.842 38.000 0.019 0.000 1.111 127 I HN 0.199 nan 8.210 nan 0.000 0.431 128 R N 1.234 121.660 120.500 -0.124 0.000 2.127 128 R HA -0.157 4.285 4.340 0.169 0.000 0.238 128 R C 2.254 178.493 176.300 -0.103 0.000 1.134 128 R CA 1.256 57.301 56.100 -0.092 0.000 0.975 128 R CB -0.298 29.971 30.300 -0.051 0.000 0.865 128 R HN 0.484 nan 8.270 nan 0.000 0.447 129 R N 0.740 121.108 120.500 -0.220 0.000 2.280 129 R HA -0.053 4.388 4.340 0.169 0.000 0.207 129 R C 1.578 177.832 176.300 -0.077 0.000 1.043 129 R CA 0.945 56.938 56.100 -0.178 0.000 1.006 129 R CB -0.306 29.797 30.300 -0.328 0.000 0.885 129 R HN 0.250 nan 8.270 nan 0.000 0.467 130 L N 0.810 122.002 121.223 -0.053 0.000 2.418 130 L HA 0.089 4.530 4.340 0.169 0.000 0.218 130 L C 1.109 177.990 176.870 0.018 0.000 1.125 130 L CA -0.076 54.760 54.840 -0.007 0.000 0.835 130 L CB -0.144 41.922 42.059 0.011 0.000 0.953 130 L HN 0.077 nan 8.230 nan 0.000 0.454 131 S N 0.059 115.766 115.700 0.012 0.000 2.552 131 S HA -0.005 4.566 4.470 0.169 0.000 0.289 131 S C 1.372 176.011 174.600 0.065 0.000 1.304 131 S CA 0.286 58.508 58.200 0.037 0.000 1.063 131 S CB 0.662 63.879 63.200 0.028 0.000 0.848 131 S HN 0.446 nan 8.310 nan 0.000 0.499 132 T N 2.112 116.720 114.554 0.090 0.000 3.040 132 T HA 0.280 4.732 4.350 0.169 0.000 0.250 132 T C 0.607 175.371 174.700 0.105 0.000 1.058 132 T CA -0.124 62.030 62.100 0.090 0.000 0.988 132 T CB -0.557 68.363 68.868 0.086 0.000 0.993 132 T HN 0.644 nan 8.240 nan 0.000 0.519 133 I N -2.150 118.500 120.570 0.133 0.000 2.785 133 I HA 0.771 5.042 4.170 0.169 0.000 0.302 133 I C -0.826 175.401 176.117 0.184 0.000 1.069 133 I CA -1.910 59.480 61.300 0.149 0.000 1.045 133 I CB 1.676 39.759 38.000 0.139 0.000 1.236 133 I HN -0.088 nan 8.210 nan 0.000 0.429 134 F N 5.398 125.377 119.950 0.049 0.000 2.456 134 F HA 0.590 5.109 4.527 -0.013 0.000 0.358 134 F C -1.057 174.774 175.800 0.053 0.000 1.095 134 F CA -0.336 57.690 58.000 0.042 0.000 1.216 134 F CB 0.666 39.683 39.000 0.028 0.000 1.125 134 F HN 0.329 nan 8.300 nan 0.000 0.549 135 L N 6.396 127.191 121.223 -0.713 0.000 2.333 135 L HA 0.305 4.746 4.340 0.169 0.000 0.280 135 L C 0.688 176.936 176.870 -1.037 0.000 1.004 135 L CA -0.623 53.831 54.840 -0.643 0.000 0.820 135 L CB 1.883 43.790 42.059 -0.255 0.000 1.247 135 L HN 0.606 nan 8.230 nan 0.000 0.416 136 E N 2.311 122.064 120.200 -0.746 0.000 2.112 136 E HA -0.007 4.444 4.350 0.169 0.000 0.190 136 E C 0.124 176.604 176.600 -0.200 0.000 0.979 136 E CA 1.206 57.348 56.400 -0.430 0.000 0.814 136 E CB 0.392 30.045 29.700 -0.078 0.000 0.762 136 E HN 0.392 nan 8.360 nan 0.000 0.460 137 K N 0.670 120.977 120.400 -0.154 0.000 2.154 137 K HA 0.297 4.719 4.320 0.169 0.000 0.264 137 K C -0.026 176.539 176.600 -0.060 0.000 1.008 137 K CA -0.424 55.821 56.287 -0.070 0.000 0.937 137 K CB 1.089 33.567 32.500 -0.036 0.000 1.002 137 K HN -0.007 nan 8.250 nan 0.000 0.469 138 R N 0.003 120.489 120.500 -0.024 0.000 2.553 138 R HA 0.225 4.667 4.340 0.169 0.000 0.263 138 R C 0.458 176.764 176.300 0.010 0.000 1.066 138 R CA -0.705 55.387 56.100 -0.012 0.000 1.135 138 R CB 0.530 30.829 30.300 -0.002 0.000 1.148 138 R HN 0.734 nan 8.270 nan 0.000 0.558 139 G N -0.693 108.118 108.800 0.018 0.000 2.353 139 G HA2 0.299 4.360 3.960 0.169 0.000 0.239 139 G HA3 0.299 4.360 3.960 0.169 0.000 0.239 139 G C 0.872 175.809 174.900 0.061 0.000 1.295 139 G CA 0.334 45.464 45.100 0.050 0.000 0.884 139 G HN 0.763 nan 8.290 nan 0.000 0.537 140 G N 1.299 110.156 108.800 0.094 0.000 2.184 140 G HA2 -0.279 3.782 3.960 0.169 0.000 0.264 140 G HA3 -0.279 3.782 3.960 0.169 0.000 0.264 140 G C 0.799 175.739 174.900 0.067 0.000 0.975 140 G CA 0.712 45.868 45.100 0.093 0.000 0.642 140 G HN 0.706 nan 8.290 nan 0.000 0.536 141 E N 0.005 120.235 120.200 0.050 0.000 2.465 141 E HA 0.400 4.851 4.350 0.169 0.000 0.191 141 E C 1.636 178.254 176.600 0.029 0.000 1.053 141 E CA 0.329 56.749 56.400 0.034 0.000 0.869 141 E CB -0.004 29.708 29.700 0.020 0.000 0.977 141 E HN 1.385 nan 8.360 nan 0.000 0.483 142 G N 1.008 109.830 108.800 0.037 0.000 2.140 142 G HA2 -0.252 3.810 3.960 0.169 0.000 0.211 142 G HA3 -0.252 3.810 3.960 0.169 0.000 0.211 142 G C 0.693 175.614 174.900 0.034 0.000 1.013 142 G CA 0.236 45.352 45.100 0.027 0.000 0.705 142 G HN 0.304 nan 8.290 nan 0.000 0.508 143 V N -0.286 119.661 119.914 0.055 0.000 2.871 143 V HA 0.206 4.428 4.120 0.169 0.000 0.256 143 V C 2.142 178.306 176.094 0.116 0.000 1.082 143 V CA 2.236 64.569 62.300 0.054 0.000 1.105 143 V CB -0.373 31.467 31.823 0.029 0.000 0.713 143 V HN 0.585 nan 8.190 nan 0.000 0.473 144 F N 1.657 121.603 119.950 -0.007 0.000 2.146 144 F HA -0.095 4.540 4.527 0.179 0.000 0.298 144 F C 2.463 178.314 175.800 0.083 0.000 1.096 144 F CA 2.288 60.310 58.000 0.038 0.000 1.275 144 F CB -0.451 38.445 39.000 -0.174 0.000 1.008 144 F HN 0.088 nan 8.300 nan 0.000 0.480 145 R N 0.596 121.037 120.500 -0.099 0.000 2.083 145 R HA -0.227 4.215 4.340 0.169 0.000 0.237 145 R C 2.370 178.618 176.300 -0.086 0.000 1.137 145 R CA 1.985 58.018 56.100 -0.111 0.000 0.951 145 R CB -0.696 29.611 30.300 0.011 0.000 0.851 145 R HN 0.509 nan 8.270 nan 0.000 0.434 146 E N -0.484 119.697 120.200 -0.033 0.000 2.070 146 E HA -0.250 4.201 4.350 0.169 0.000 0.197 146 E C 1.769 178.355 176.600 -0.023 0.000 1.004 146 E CA 1.567 57.951 56.400 -0.027 0.000 0.805 146 E CB -0.258 29.434 29.700 -0.013 0.000 0.744 146 E HN 0.368 nan 8.360 nan 0.000 0.451 147 F N 0.852 120.701 119.950 -0.169 0.000 2.102 147 F HA -0.198 4.421 4.527 0.153 0.000 0.298 147 F C 2.099 177.781 175.800 -0.197 0.000 1.105 147 F CA 1.323 59.227 58.000 -0.161 0.000 1.239 147 F CB -0.499 38.426 39.000 -0.124 0.000 0.991 147 F HN -0.112 nan 8.300 nan 0.000 0.474 148 V N 0.504 120.201 119.914 -0.361 0.000 2.343 148 V HA -0.279 3.942 4.120 0.169 0.000 0.247 148 V C 2.281 178.195 176.094 -0.299 0.000 1.051 148 V CA 2.259 64.317 62.300 -0.403 0.000 1.036 148 V CB -0.730 30.865 31.823 -0.380 0.000 0.654 148 V HN 0.338 nan 8.190 nan 0.000 0.451 149 E N -0.115 119.941 120.200 -0.240 0.000 2.110 149 E HA -0.236 4.216 4.350 0.169 0.000 0.193 149 E C 2.303 178.749 176.600 -0.257 0.000 0.988 149 E CA 1.181 57.412 56.400 -0.281 0.000 0.804 149 E CB -0.119 29.433 29.700 -0.246 0.000 0.745 149 E HN 0.575 nan 8.360 nan 0.000 0.458 150 K N 0.373 120.639 120.400 -0.224 0.000 2.031 150 K HA -0.064 4.358 4.320 0.169 0.000 0.205 150 K C 2.240 178.705 176.600 -0.225 0.000 1.049 150 K CA 0.818 56.994 56.287 -0.185 0.000 0.939 150 K CB -0.081 32.346 32.500 -0.123 0.000 0.717 150 K HN -0.036 nan 8.250 nan 0.000 0.438 151 V N 1.997 121.701 119.914 -0.350 0.000 2.332 151 V HA -0.218 4.003 4.120 0.169 0.000 0.248 151 V C 1.964 177.926 176.094 -0.220 0.000 1.055 151 V CA 1.628 63.718 62.300 -0.350 0.000 1.038 151 V CB -0.330 31.131 31.823 -0.604 0.000 0.651 151 V HN 0.294 nan 8.190 nan 0.000 0.450 152 L N -0.039 121.056 121.223 -0.213 0.000 2.592 152 L HA 0.340 4.781 4.340 0.169 0.000 0.227 152 L C 1.564 178.340 176.870 -0.157 0.000 1.127 152 L CA 0.648 55.397 54.840 -0.153 0.000 0.884 152 L CB -0.466 41.518 42.059 -0.126 0.000 1.065 152 L HN 0.524 nan 8.230 nan 0.000 0.457 153 G N 1.372 110.069 108.800 -0.173 0.000 2.273 153 G HA2 -0.256 3.806 3.960 0.169 0.000 0.280 153 G HA3 -0.256 3.806 3.960 0.169 0.000 0.280 153 G C 0.245 175.019 174.900 -0.209 0.000 1.047 153 G CA -0.332 44.674 45.100 -0.157 0.000 0.869 153 G HN 0.183 nan 8.290 nan 0.000 0.502 154 I N 1.306 121.684 120.570 -0.320 0.000 2.662 154 I HA 0.130 4.401 4.170 0.169 0.000 0.285 154 I C 0.769 176.673 176.117 -0.355 0.000 1.161 154 I CA 0.158 61.161 61.300 -0.495 0.000 1.415 154 I CB -0.582 36.858 38.000 -0.934 0.000 1.385 154 I HN 0.616 nan 8.210 nan 0.000 0.552 155 N N 5.232 123.775 118.700 -0.261 0.000 2.966 155 N HA 0.294 5.136 4.740 0.169 0.000 0.314 155 N C 0.429 175.905 175.510 -0.056 0.000 1.397 155 N CA -0.870 52.096 53.050 -0.141 0.000 0.776 155 N CB 0.559 38.993 38.487 -0.088 0.000 1.576 155 N HN 0.218 nan 8.380 nan 0.000 0.592 156 L N -0.068 121.153 121.223 -0.003 0.000 2.083 156 L HA 0.011 4.453 4.340 0.169 0.000 0.209 156 L C 1.582 178.552 176.870 0.167 0.000 1.083 156 L CA 1.984 56.881 54.840 0.094 0.000 0.752 156 L CB -0.992 41.102 42.059 0.058 0.000 0.899 156 L HN 0.656 nan 8.230 nan 0.000 0.433 157 E N 0.034 120.284 120.200 0.084 0.000 2.085 157 E HA -0.211 4.241 4.350 0.169 0.000 0.194 157 E C 1.944 178.604 176.600 0.100 0.000 0.994 157 E CA 1.518 57.965 56.400 0.078 0.000 0.801 157 E CB -0.412 29.310 29.700 0.037 0.000 0.743 157 E HN 0.543 nan 8.360 nan 0.000 0.453 158 D N -0.310 120.138 120.400 0.080 0.000 2.123 158 D HA -0.173 4.568 4.640 0.169 0.000 0.196 158 D C 1.834 178.327 176.300 0.321 0.000 0.992 158 D CA 0.804 54.881 54.000 0.128 0.000 0.833 158 D CB -0.421 40.334 40.800 -0.074 0.000 0.954 158 D HN 0.191 nan 8.370 nan 0.000 0.455 159 F N 1.541 121.600 119.950 0.182 0.000 2.069 159 F HA -0.184 4.450 4.527 0.178 0.000 0.298 159 F C 2.296 178.215 175.800 0.199 0.000 1.113 159 F CA 1.278 59.455 58.000 0.295 0.000 1.214 159 F CB -0.226 38.882 39.000 0.179 0.000 0.978 159 F HN -0.163 nan 8.300 nan 0.000 0.474 160 I N 0.602 121.180 120.570 0.013 0.000 2.208 160 I HA -0.348 3.923 4.170 0.169 0.000 0.245 160 I C 2.777 178.833 176.117 -0.101 0.000 1.097 160 I CA 1.209 62.437 61.300 -0.119 0.000 1.363 160 I CB -1.044 36.983 38.000 0.045 0.000 1.051 160 I HN 0.314 nan 8.210 nan 0.000 0.413 161 A N 0.787 123.612 122.820 0.008 0.000 1.873 161 A HA -0.234 4.187 4.320 0.169 0.000 0.218 161 A C 2.424 180.019 177.584 0.019 0.000 1.193 161 A CA 2.598 54.653 52.037 0.031 0.000 0.629 161 A CB -1.241 17.808 19.000 0.082 0.000 0.826 161 A HN 0.411 nan 8.150 nan 0.000 0.447 162 V N -0.742 119.206 119.914 0.057 0.000 2.809 162 V HA -0.089 4.132 4.120 0.169 0.000 0.256 162 V C 2.124 178.178 176.094 -0.067 0.000 1.080 162 V CA 1.615 63.952 62.300 0.063 0.000 1.102 162 V CB -0.855 31.088 31.823 0.201 0.000 0.705 162 V HN 0.686 nan 8.190 nan 0.000 0.475 163 I N -1.700 118.745 120.570 -0.208 0.000 2.703 163 I HA 0.109 4.381 4.170 0.169 0.000 0.259 163 I C 1.573 177.611 176.117 -0.132 0.000 1.151 163 I CA 0.344 61.512 61.300 -0.221 0.000 1.470 163 I CB -0.270 37.506 38.000 -0.373 0.000 1.112 163 I HN 0.340 nan 8.210 nan 0.000 0.437 164 Q N 0.000 119.732 119.800 -0.114 0.000 2.315 164 Q HA 0.000 4.441 4.340 0.169 0.000 0.214 164 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 164 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 164 Q HN 0.000 nan 8.270 nan 0.000 0.481