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 1qgh_1_J DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.117 176.094 0.038 0.000 1.182 7 V CA 0.000 62.325 62.300 0.042 0.000 1.235 7 V CB 0.000 31.868 31.823 0.075 0.000 1.184 8 D N -1.348 119.088 120.400 0.059 0.000 2.570 8 D HA 0.433 5.073 4.640 0.001 0.000 0.244 8 D C 0.416 176.766 176.300 0.082 0.000 1.178 8 D CA 0.415 54.444 54.000 0.047 0.000 0.881 8 D CB 1.428 42.246 40.800 0.031 0.000 1.453 8 D HN 0.342 nan 8.370 nan 0.000 0.447 9 T N 0.486 115.072 114.554 0.053 0.000 2.652 9 T HA -0.161 4.189 4.350 0.001 0.000 0.267 9 T C 1.543 176.314 174.700 0.119 0.000 1.039 9 T CA 1.847 63.995 62.100 0.081 0.000 1.153 9 T CB -0.243 68.641 68.868 0.026 0.000 0.863 9 T HN 0.443 nan 8.240 nan 0.000 0.428 10 K N 0.754 121.190 120.400 0.059 0.000 2.059 10 K HA -0.192 4.128 4.320 0.001 0.000 0.212 10 K C 2.409 179.031 176.600 0.036 0.000 1.050 10 K CA 1.655 57.961 56.287 0.032 0.000 0.927 10 K CB -0.239 32.262 32.500 0.002 0.000 0.714 10 K HN 0.250 nan 8.250 nan 0.000 0.447 11 E N 0.222 120.462 120.200 0.067 0.000 2.150 11 E HA -0.140 4.211 4.350 0.001 0.000 0.193 11 E C 1.597 178.280 176.600 0.138 0.000 0.985 11 E CA 0.811 57.261 56.400 0.084 0.000 0.814 11 E CB -0.243 29.515 29.700 0.097 0.000 0.752 11 E HN 0.289 nan 8.360 nan 0.000 0.466 12 F N 0.232 120.210 119.950 0.048 0.000 2.113 12 F HA -0.148 4.379 4.527 0.001 0.000 0.297 12 F C 1.651 177.511 175.800 0.101 0.000 1.103 12 F CA 0.830 58.878 58.000 0.080 0.000 1.248 12 F CB -0.147 38.875 39.000 0.037 0.000 0.999 12 F HN 0.002 nan 8.300 nan 0.000 0.475 13 L N 1.046 122.325 121.223 0.094 0.000 2.012 13 L HA -0.253 4.088 4.340 0.001 0.000 0.210 13 L C 2.269 179.082 176.870 -0.095 0.000 1.073 13 L CA 1.695 56.523 54.840 -0.021 0.000 0.748 13 L CB -1.734 40.358 42.059 0.054 0.000 0.891 13 L HN 0.204 nan 8.230 nan 0.000 0.431 14 N N -1.409 117.241 118.700 -0.084 0.000 2.223 14 N HA -0.233 4.508 4.740 0.001 0.000 0.185 14 N C 2.008 177.580 175.510 0.104 0.000 1.016 14 N CA 1.048 54.006 53.050 -0.153 0.000 0.863 14 N CB -0.199 37.992 38.487 -0.495 0.000 0.983 14 N HN 0.500 nan 8.380 nan 0.000 0.429 15 H N 0.069 119.152 119.070 0.022 0.000 2.353 15 H HA -0.046 4.510 4.556 0.001 0.000 0.300 15 H C 1.135 176.437 175.328 -0.044 0.000 1.090 15 H CA 1.200 57.286 56.048 0.064 0.000 1.327 15 H CB 0.462 30.194 29.762 -0.051 0.000 1.383 15 H HN 0.241 nan 8.280 nan 0.000 0.508 16 Q N 0.448 120.100 119.800 -0.247 0.000 2.167 16 Q HA -0.077 4.264 4.340 0.001 0.000 0.202 16 Q C 2.728 178.646 176.000 -0.136 0.000 0.970 16 Q CA 0.768 56.437 55.803 -0.224 0.000 0.855 16 Q CB -0.491 28.113 28.738 -0.224 0.000 0.911 16 Q HN 0.359 nan 8.270 nan 0.000 0.438 17 V N 1.494 121.359 119.914 -0.083 0.000 2.287 17 V HA -0.299 3.822 4.120 0.001 0.000 0.248 17 V C 2.414 178.377 176.094 -0.219 0.000 1.053 17 V CA 1.983 64.230 62.300 -0.089 0.000 1.027 17 V CB -1.157 30.682 31.823 0.027 0.000 0.646 17 V HN 0.356 nan 8.190 nan 0.000 0.447 18 A N 0.104 122.899 122.820 -0.042 0.000 1.877 18 A HA -0.244 4.076 4.320 0.001 0.000 0.216 18 A C 2.082 179.515 177.584 -0.252 0.000 1.186 18 A CA 2.139 54.109 52.037 -0.111 0.000 0.620 18 A CB -0.738 18.281 19.000 0.032 0.000 0.822 18 A HN 0.578 nan 8.150 nan 0.000 0.443 19 N N -0.103 118.427 118.700 -0.283 0.000 2.069 19 N HA -0.124 4.617 4.740 0.001 0.000 0.191 19 N C 1.489 176.905 175.510 -0.156 0.000 1.031 19 N CA 1.226 54.131 53.050 -0.242 0.000 0.852 19 N CB -0.514 37.810 38.487 -0.271 0.000 1.018 19 N HN 0.275 nan 8.380 nan 0.000 0.423 20 L N 1.830 122.966 121.223 -0.144 0.000 2.079 20 L HA -0.087 4.254 4.340 0.001 0.000 0.210 20 L C 1.825 178.587 176.870 -0.180 0.000 1.081 20 L CA 1.385 56.176 54.840 -0.082 0.000 0.752 20 L CB -1.206 40.820 42.059 -0.055 0.000 0.896 20 L HN 0.267 nan 8.230 nan 0.000 0.433 21 N N -0.717 117.771 118.700 -0.352 0.000 2.188 21 N HA -0.118 4.622 4.740 0.001 0.000 0.184 21 N C 1.838 177.239 175.510 -0.182 0.000 1.018 21 N CA 1.281 54.091 53.050 -0.400 0.000 0.858 21 N CB 0.161 38.074 38.487 -0.957 0.000 0.989 21 N HN 0.205 nan 8.380 nan 0.000 0.426 22 V N 1.030 120.870 119.914 -0.123 0.000 2.379 22 V HA -0.162 3.959 4.120 0.001 0.000 0.245 22 V C 2.052 178.148 176.094 0.003 0.000 1.044 22 V CA 1.023 63.306 62.300 -0.028 0.000 1.036 22 V CB -0.660 31.151 31.823 -0.020 0.000 0.664 22 V HN 0.141 nan 8.190 nan 0.000 0.453 23 F N 1.356 121.178 119.950 -0.213 0.000 2.161 23 F HA -0.203 4.325 4.527 0.001 0.000 0.300 23 F C 2.546 178.176 175.800 -0.283 0.000 1.089 23 F CA 2.193 60.031 58.000 -0.270 0.000 1.282 23 F CB -0.914 37.873 39.000 -0.356 0.000 1.010 23 F HN 0.116 nan 8.300 nan 0.000 0.485 24 T N -0.392 113.955 114.554 -0.346 0.000 2.746 24 T HA -0.112 4.239 4.350 0.001 0.000 0.267 24 T C 2.198 176.717 174.700 -0.303 0.000 1.039 24 T CA 1.584 63.371 62.100 -0.521 0.000 1.142 24 T CB -0.452 68.086 68.868 -0.549 0.000 0.866 24 T HN 0.081 nan 8.240 nan 0.000 0.444 25 V N 1.423 121.258 119.914 -0.132 0.000 2.427 25 V HA -0.084 4.036 4.120 0.001 0.000 0.248 25 V C 2.472 178.528 176.094 -0.063 0.000 1.051 25 V CA 1.721 64.011 62.300 -0.017 0.000 1.048 25 V CB -0.516 31.345 31.823 0.063 0.000 0.666 25 V HN 0.469 nan 8.190 nan 0.000 0.456 26 K N 0.194 120.545 120.400 -0.082 0.000 2.097 26 K HA -0.140 4.181 4.320 0.001 0.000 0.206 26 K C 2.077 178.578 176.600 -0.165 0.000 1.049 26 K CA 1.555 57.806 56.287 -0.059 0.000 0.933 26 K CB -0.205 32.306 32.500 0.017 0.000 0.717 26 K HN 0.431 nan 8.250 nan 0.000 0.442 27 I N 0.556 120.918 120.570 -0.347 0.000 2.286 27 I HA -0.278 3.893 4.170 0.001 0.000 0.248 27 I C 2.274 178.206 176.117 -0.308 0.000 1.115 27 I CA 0.975 62.035 61.300 -0.400 0.000 1.392 27 I CB -0.367 37.282 38.000 -0.585 0.000 1.065 27 I HN 0.273 nan 8.210 nan 0.000 0.418 28 H N 0.486 119.290 119.070 -0.444 0.000 2.353 28 H HA -0.211 4.345 4.556 0.001 0.000 0.300 28 H C 2.143 176.930 175.328 -0.901 0.000 1.090 28 H CA 1.671 57.164 56.048 -0.925 0.000 1.327 28 H CB -0.365 28.648 29.762 -1.249 0.000 1.383 28 H HN 0.426 nan 8.280 nan 0.000 0.508 29 Q N 0.443 120.081 119.800 -0.271 0.000 2.077 29 Q HA -0.137 4.204 4.340 0.001 0.000 0.206 29 Q C 2.276 178.349 176.000 0.122 0.000 0.989 29 Q CA 1.822 57.683 55.803 0.097 0.000 0.853 29 Q CB -0.172 28.681 28.738 0.192 0.000 0.907 29 Q HN 0.442 nan 8.270 nan 0.000 0.418 30 I N 0.031 120.608 120.570 0.013 0.000 2.179 30 I HA -0.280 3.890 4.170 0.001 0.000 0.242 30 I C 2.481 178.624 176.117 0.044 0.000 1.088 30 I CA 1.544 62.864 61.300 0.034 0.000 1.357 30 I CB -0.481 37.500 38.000 -0.032 0.000 1.051 30 I HN 0.409 nan 8.210 nan 0.000 0.409 31 H N 0.133 119.111 119.070 -0.152 0.000 2.387 31 H HA -0.227 4.329 4.556 0.000 0.000 0.299 31 H C 1.860 177.240 175.328 0.087 0.000 1.099 31 H CA 1.968 57.928 56.048 -0.147 0.000 1.315 31 H CB -0.026 29.522 29.762 -0.358 0.000 1.380 31 H HN 0.281 nan 8.280 nan 0.000 0.513 32 W N -0.652 120.579 121.300 -0.115 0.000 2.481 32 W HA 0.018 4.679 4.660 0.000 0.000 0.293 32 W C 1.346 177.625 176.519 -0.400 0.000 1.201 32 W CA 0.549 57.696 57.345 -0.330 0.000 1.328 32 W CB -0.965 28.206 29.460 -0.481 0.000 1.112 32 W HN 0.265 nan 8.180 nan 0.000 0.546 33 Y N 0.287 120.601 120.300 0.024 0.000 2.462 33 Y HA 0.115 4.665 4.550 0.001 0.000 0.261 33 Y C 1.519 177.369 175.900 -0.083 0.000 1.146 33 Y CA -0.115 57.855 58.100 -0.218 0.000 1.283 33 Y CB -0.739 37.212 38.460 -0.848 0.000 1.090 33 Y HN -0.230 nan 8.280 nan 0.000 0.526 34 M N 0.613 120.314 119.600 0.168 0.000 2.252 34 M HA 0.343 4.823 4.480 0.001 0.000 0.333 34 M C -0.509 175.941 176.300 0.250 0.000 1.111 34 M CA 0.780 56.207 55.300 0.211 0.000 1.140 34 M CB 0.792 33.504 32.600 0.187 0.000 1.538 34 M HN 0.001 nan 8.290 nan 0.000 0.448 35 R N 1.305 121.925 120.500 0.199 0.000 2.739 35 R HA 0.876 5.217 4.340 0.001 0.000 0.271 35 R C -0.771 175.614 176.300 0.140 0.000 1.010 35 R CA -0.497 55.664 56.100 0.103 0.000 0.897 35 R CB 2.370 32.691 30.300 0.034 0.000 1.236 35 R HN 1.158 nan 8.270 nan 0.000 0.466 36 G N -0.188 108.668 108.800 0.095 0.000 2.392 36 G HA2 -0.111 3.850 3.960 0.001 0.000 0.677 36 G HA3 -0.111 3.850 3.960 0.001 0.000 0.677 36 G C 0.077 175.093 174.900 0.193 0.000 1.334 36 G CA -0.828 44.382 45.100 0.183 0.000 0.961 36 G HN 0.786 nan 8.290 nan 0.000 0.616 37 H N 0.062 119.200 119.070 0.112 0.000 2.492 37 H HA -0.113 4.443 4.556 0.001 0.000 0.296 37 H C 2.104 177.546 175.328 0.190 0.000 1.095 37 H CA 1.767 57.898 56.048 0.138 0.000 1.281 37 H CB 0.259 30.091 29.762 0.116 0.000 1.374 37 H HN 0.457 nan 8.280 nan 0.000 0.545 38 N N 0.242 119.127 118.700 0.308 0.000 2.322 38 N HA -0.016 4.724 4.740 0.001 0.000 0.194 38 N C 1.215 176.840 175.510 0.191 0.000 1.126 38 N CA -0.214 52.999 53.050 0.272 0.000 0.845 38 N CB -0.055 38.637 38.487 0.341 0.000 0.976 38 N HN 0.171 nan 8.380 nan 0.000 0.475 39 F N 1.044 120.982 119.950 -0.019 0.000 2.065 39 F HA -0.259 4.268 4.527 0.000 0.000 0.298 39 F C 1.370 177.074 175.800 -0.160 0.000 1.112 39 F CA 1.667 59.559 58.000 -0.179 0.000 1.212 39 F CB -0.219 38.500 39.000 -0.468 0.000 0.975 39 F HN -0.048 nan 8.300 nan 0.000 0.476 40 F N 0.029 120.079 119.950 0.167 0.000 2.069 40 F HA -0.196 4.332 4.527 0.002 0.000 0.298 40 F C 2.962 178.731 175.800 -0.052 0.000 1.113 40 F CA 1.941 59.956 58.000 0.024 0.000 1.214 40 F CB -1.614 37.465 39.000 0.133 0.000 0.978 40 F HN 0.054 nan 8.300 nan 0.000 0.474 41 T N -0.275 114.390 114.554 0.185 0.000 2.708 41 T HA -0.145 4.205 4.350 0.001 0.000 0.266 41 T C 1.978 176.668 174.700 -0.017 0.000 1.037 41 T CA 1.259 63.406 62.100 0.079 0.000 1.146 41 T CB -0.326 68.596 68.868 0.089 0.000 0.865 41 T HN -0.003 nan 8.240 nan 0.000 0.435 42 L N 0.593 121.778 121.223 -0.062 0.000 2.217 42 L HA 0.145 4.485 4.340 0.001 0.000 0.211 42 L C 2.242 179.049 176.870 -0.106 0.000 1.107 42 L CA 1.597 56.379 54.840 -0.098 0.000 0.783 42 L CB -1.417 40.575 42.059 -0.112 0.000 0.919 42 L HN 0.504 nan 8.230 nan 0.000 0.442 43 H N 0.284 119.138 119.070 -0.360 0.000 2.319 43 H HA -0.160 4.396 4.556 0.000 0.000 0.299 43 H C 2.025 177.315 175.328 -0.064 0.000 1.092 43 H CA 2.221 58.026 56.048 -0.404 0.000 1.302 43 H CB 0.284 29.427 29.762 -1.032 0.000 1.373 43 H HN 0.438 nan 8.280 nan 0.000 0.497 44 E N -0.362 119.790 120.200 -0.081 0.000 2.107 44 E HA -0.117 4.233 4.350 0.001 0.000 0.191 44 E C 2.127 178.681 176.600 -0.076 0.000 0.982 44 E CA 0.855 57.214 56.400 -0.069 0.000 0.809 44 E CB 0.084 29.791 29.700 0.013 0.000 0.756 44 E HN 0.212 nan 8.360 nan 0.000 0.459 45 K N 0.699 121.067 120.400 -0.052 0.000 2.057 45 K HA -0.100 4.221 4.320 0.001 0.000 0.207 45 K C 1.922 178.495 176.600 -0.044 0.000 1.049 45 K CA 1.202 57.475 56.287 -0.023 0.000 0.931 45 K CB 0.030 32.536 32.500 0.010 0.000 0.714 45 K HN 0.021 nan 8.250 nan 0.000 0.440 46 M N 0.921 120.465 119.600 -0.094 0.000 2.279 46 M HA -0.137 4.343 4.480 0.001 0.000 0.264 46 M C 1.210 177.339 176.300 -0.285 0.000 1.062 46 M CA 1.419 56.610 55.300 -0.182 0.000 1.099 46 M CB -0.807 31.694 32.600 -0.166 0.000 1.394 46 M HN 0.128 nan 8.290 nan 0.000 0.426 47 D N 0.841 121.050 120.400 -0.319 0.000 2.144 47 D HA -0.129 4.511 4.640 0.001 0.000 0.200 47 D C 1.506 177.721 176.300 -0.142 0.000 0.978 47 D CA 1.043 54.846 54.000 -0.328 0.000 0.833 47 D CB -0.067 40.559 40.800 -0.290 0.000 0.961 47 D HN 0.314 nan 8.370 nan 0.000 0.470 48 D N 0.101 120.444 120.400 -0.095 0.000 2.117 48 D HA -0.110 4.530 4.640 0.001 0.000 0.198 48 D C 2.189 178.470 176.300 -0.032 0.000 0.982 48 D CA 0.302 54.279 54.000 -0.039 0.000 0.828 48 D CB -0.221 40.577 40.800 -0.004 0.000 0.967 48 D HN 0.138 nan 8.370 nan 0.000 0.464 49 L N 0.106 121.300 121.223 -0.049 0.000 2.046 49 L HA -0.167 4.174 4.340 0.001 0.000 0.208 49 L C 2.290 179.115 176.870 -0.074 0.000 1.077 49 L CA 1.248 56.070 54.840 -0.031 0.000 0.747 49 L CB -0.933 41.030 42.059 -0.160 0.000 0.896 49 L HN 0.081 nan 8.230 nan 0.000 0.432 50 Y N -0.361 119.755 120.300 -0.308 0.000 2.128 50 Y HA -0.307 4.244 4.550 0.001 0.000 0.284 50 Y C 2.687 178.433 175.900 -0.256 0.000 1.154 50 Y CA 2.056 59.918 58.100 -0.396 0.000 1.149 50 Y CB -0.189 37.941 38.460 -0.551 0.000 0.976 50 Y HN 0.143 nan 8.280 nan 0.000 0.505 51 S N -0.253 115.407 115.700 -0.066 0.000 2.368 51 S HA -0.214 4.256 4.470 0.001 0.000 0.224 51 S C 1.919 176.416 174.600 -0.172 0.000 1.029 51 S CA 1.327 59.474 58.200 -0.088 0.000 0.988 51 S CB -0.380 62.808 63.200 -0.020 0.000 0.838 51 S HN 0.629 nan 8.310 nan 0.000 0.462 52 E N 0.407 120.503 120.200 -0.174 0.000 2.051 52 E HA -0.156 4.195 4.350 0.001 0.000 0.192 52 E C 1.545 177.867 176.600 -0.464 0.000 0.991 52 E CA 1.206 57.431 56.400 -0.293 0.000 0.799 52 E CB -0.211 29.290 29.700 -0.331 0.000 0.748 52 E HN 0.510 nan 8.360 nan 0.000 0.449 53 F N 0.362 120.139 119.950 -0.289 0.000 2.234 53 F HA 0.031 4.559 4.527 0.001 0.000 0.299 53 F C 2.338 177.926 175.800 -0.354 0.000 1.087 53 F CA 1.129 58.940 58.000 -0.314 0.000 1.340 53 F CB -0.555 38.259 39.000 -0.310 0.000 1.031 53 F HN 0.170 nan 8.300 nan 0.000 0.500 54 G N -0.507 108.100 108.800 -0.322 0.000 2.422 54 G HA2 -0.183 3.778 3.960 0.001 0.000 0.218 54 G HA3 -0.183 3.778 3.960 0.001 0.000 0.218 54 G C 1.538 176.306 174.900 -0.219 0.000 1.140 54 G CA 0.624 45.523 45.100 -0.335 0.000 0.775 54 G HN 0.348 nan 8.290 nan 0.000 0.545 55 E N -0.115 119.956 120.200 -0.215 0.000 2.112 55 E HA -0.052 4.298 4.350 0.001 0.000 0.190 55 E C 2.587 179.079 176.600 -0.180 0.000 0.979 55 E CA 0.353 56.660 56.400 -0.155 0.000 0.814 55 E CB -0.062 29.562 29.700 -0.126 0.000 0.762 55 E HN 0.466 nan 8.360 nan 0.000 0.460 56 Q N 0.223 119.818 119.800 -0.343 0.000 2.096 56 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 56 Q C 2.272 178.146 176.000 -0.210 0.000 0.982 56 Q CA 1.143 56.620 55.803 -0.544 0.000 0.850 56 Q CB -0.116 28.111 28.738 -0.851 0.000 0.901 56 Q HN 0.290 nan 8.270 nan 0.000 0.422 57 M N 0.874 120.377 119.600 -0.161 0.000 2.082 57 M HA -0.236 4.245 4.480 0.001 0.000 0.258 57 M C 1.474 177.743 176.300 -0.050 0.000 1.071 57 M CA 1.961 57.202 55.300 -0.098 0.000 1.103 57 M CB -0.611 31.903 32.600 -0.145 0.000 1.307 57 M HN 0.116 nan 8.290 nan 0.000 0.409 58 D N -0.202 120.167 120.400 -0.052 0.000 2.144 58 D HA -0.166 4.475 4.640 0.001 0.000 0.199 58 D C 1.769 178.082 176.300 0.023 0.000 0.984 58 D CA 1.490 55.483 54.000 -0.013 0.000 0.834 58 D CB 0.052 40.843 40.800 -0.016 0.000 0.955 58 D HN 0.520 nan 8.370 nan 0.000 0.465 59 E N -0.614 119.616 120.200 0.051 0.000 2.106 59 E HA -0.105 4.245 4.350 0.001 0.000 0.192 59 E C 2.241 178.920 176.600 0.131 0.000 0.984 59 E CA 0.507 56.976 56.400 0.116 0.000 0.806 59 E CB 0.202 30.045 29.700 0.239 0.000 0.750 59 E HN 0.179 nan 8.360 nan 0.000 0.458 60 V N 1.370 121.374 119.914 0.150 0.000 2.307 60 V HA -0.254 3.867 4.120 0.001 0.000 0.245 60 V C 2.336 178.460 176.094 0.050 0.000 1.045 60 V CA 1.847 64.221 62.300 0.124 0.000 1.024 60 V CB -0.614 31.280 31.823 0.119 0.000 0.651 60 V HN 0.307 nan 8.190 nan 0.000 0.449 61 A N -0.327 122.512 122.820 0.031 0.000 1.908 61 A HA -0.253 4.067 4.320 0.001 0.000 0.218 61 A C 2.129 179.721 177.584 0.015 0.000 1.181 61 A CA 1.978 54.024 52.037 0.015 0.000 0.627 61 A CB -0.447 18.566 19.000 0.022 0.000 0.818 61 A HN 0.655 nan 8.150 nan 0.000 0.445 62 E N -1.199 119.015 120.200 0.024 0.000 2.216 62 E HA -0.139 4.212 4.350 0.001 0.000 0.192 62 E C 2.187 178.795 176.600 0.012 0.000 0.988 62 E CA 0.832 57.243 56.400 0.018 0.000 0.834 62 E CB -0.061 29.651 29.700 0.021 0.000 0.772 62 E HN 0.461 nan 8.360 nan 0.000 0.479 63 R N 1.332 121.842 120.500 0.017 0.000 2.090 63 R HA -0.098 4.242 4.340 0.001 0.000 0.228 63 R C 2.087 178.387 176.300 0.000 0.000 1.110 63 R CA 0.796 56.899 56.100 0.006 0.000 0.973 63 R CB -0.674 29.628 30.300 0.004 0.000 0.869 63 R HN 0.173 nan 8.270 nan 0.000 0.440 64 L N 0.008 121.231 121.223 0.001 0.000 1.989 64 L HA -0.089 4.252 4.340 0.001 0.000 0.211 64 L C 1.858 178.718 176.870 -0.015 0.000 1.071 64 L CA 1.675 56.508 54.840 -0.012 0.000 0.749 64 L CB -0.931 41.110 42.059 -0.030 0.000 0.890 64 L HN 0.277 nan 8.230 nan 0.000 0.431 65 L N 0.077 121.293 121.223 -0.011 0.000 2.013 65 L HA -0.175 4.165 4.340 0.001 0.000 0.212 65 L C 2.635 179.500 176.870 -0.007 0.000 1.073 65 L CA 2.161 56.996 54.840 -0.009 0.000 0.753 65 L CB -1.500 40.558 42.059 -0.001 0.000 0.890 65 L HN 0.399 nan 8.230 nan 0.000 0.432 66 A N -0.422 122.396 122.820 -0.005 0.000 2.019 66 A HA -0.146 4.174 4.320 0.001 0.000 0.219 66 A C 1.966 179.545 177.584 -0.008 0.000 1.164 66 A CA 1.681 53.714 52.037 -0.005 0.000 0.644 66 A CB -0.907 18.090 19.000 -0.005 0.000 0.805 66 A HN 0.617 nan 8.150 nan 0.000 0.449 67 I N -5.117 115.448 120.570 -0.009 0.000 3.861 67 I HA 0.496 4.667 4.170 0.001 0.000 0.329 67 I C 1.062 177.173 176.117 -0.009 0.000 1.321 67 I CA 0.572 61.866 61.300 -0.010 0.000 1.126 67 I CB -0.151 37.844 38.000 -0.009 0.000 1.018 67 I HN 0.310 nan 8.210 nan 0.000 0.407 68 G N 0.953 109.747 108.800 -0.010 0.000 2.159 68 G HA2 -0.183 3.777 3.960 0.001 0.000 0.227 68 G HA3 -0.183 3.777 3.960 0.001 0.000 0.227 68 G C 0.489 175.380 174.900 -0.015 0.000 0.986 68 G CA -0.269 44.825 45.100 -0.010 0.000 0.651 68 G HN 0.806 nan 8.290 nan 0.000 0.523 69 G N -0.638 108.149 108.800 -0.022 0.000 2.543 69 G HA2 0.603 4.564 3.960 0.001 0.000 0.290 69 G HA3 0.603 4.564 3.960 0.001 0.000 0.290 69 G C -0.125 174.749 174.900 -0.044 0.000 1.310 69 G CA 0.438 45.515 45.100 -0.038 0.000 1.025 69 G HN 0.983 nan 8.290 nan 0.000 0.502 70 S N 1.730 117.386 115.700 -0.074 0.000 2.775 70 S HA 0.425 4.895 4.470 0.001 0.000 0.277 70 S C -2.666 171.854 174.600 -0.133 0.000 1.156 70 S CA -0.588 57.571 58.200 -0.069 0.000 1.081 70 S CB 2.189 65.360 63.200 -0.048 0.000 1.054 70 S HN 0.572 nan 8.310 nan 0.000 0.482 71 P HA 0.254 nan 4.420 nan 0.000 0.271 71 P C -0.510 176.758 177.300 -0.053 0.000 1.218 71 P CA -0.390 62.636 63.100 -0.124 0.000 0.780 71 P CB 0.311 32.010 31.700 -0.002 0.000 0.901 72 F N 0.753 120.792 119.950 0.149 0.000 2.539 72 F HA 0.153 4.681 4.527 0.001 0.000 0.340 72 F C 1.631 177.547 175.800 0.193 0.000 1.185 72 F CA 0.635 58.724 58.000 0.147 0.000 1.333 72 F CB -0.134 39.022 39.000 0.261 0.000 1.152 72 F HN 0.379 nan 8.300 nan 0.000 0.602 73 S N -1.310 114.483 115.700 0.154 0.000 2.745 73 S HA 0.336 4.806 4.470 0.001 0.000 0.232 73 S C -0.619 173.830 174.600 -0.252 0.000 0.804 73 S CA -0.123 58.097 58.200 0.034 0.000 1.071 73 S CB -0.455 62.804 63.200 0.098 0.000 1.480 73 S HN 0.836 nan 8.310 nan 0.000 0.467 74 T N -1.354 112.773 114.554 -0.713 0.000 2.932 74 T HA 0.616 4.967 4.350 0.001 0.000 0.318 74 T C 0.472 174.628 174.700 -0.907 0.000 1.265 74 T CA -0.862 60.911 62.100 -0.545 0.000 1.036 74 T CB 0.828 69.525 68.868 -0.285 0.000 1.209 74 T HN -0.051 nan 8.240 nan 0.000 0.484 75 L N 1.326 122.274 121.223 -0.458 0.000 2.079 75 L HA 0.084 4.424 4.340 0.001 0.000 0.210 75 L C 2.728 179.472 176.870 -0.210 0.000 1.081 75 L CA 1.775 56.473 54.840 -0.235 0.000 0.752 75 L CB -0.746 41.310 42.059 -0.004 0.000 0.896 75 L HN 0.876 nan 8.230 nan 0.000 0.433 76 K N 0.175 120.450 120.400 -0.208 0.000 2.026 76 K HA -0.215 4.105 4.320 0.001 0.000 0.208 76 K C 1.959 178.439 176.600 -0.200 0.000 1.048 76 K CA 1.737 57.935 56.287 -0.148 0.000 0.929 76 K CB -0.062 32.369 32.500 -0.116 0.000 0.713 76 K HN 0.366 nan 8.250 nan 0.000 0.439 77 E N -0.394 119.621 120.200 -0.309 0.000 2.153 77 E HA -0.165 4.186 4.350 0.001 0.000 0.194 77 E C 1.898 178.281 176.600 -0.362 0.000 0.988 77 E CA 1.053 57.223 56.400 -0.383 0.000 0.811 77 E CB -0.118 29.363 29.700 -0.364 0.000 0.746 77 E HN 0.261 nan 8.360 nan 0.000 0.466 78 F N 0.782 120.614 119.950 -0.195 0.000 2.075 78 F HA -0.130 4.398 4.527 0.001 0.000 0.297 78 F C 2.176 177.884 175.800 -0.154 0.000 1.113 78 F CA 0.785 58.693 58.000 -0.153 0.000 1.218 78 F CB -1.005 37.965 39.000 -0.050 0.000 0.984 78 F HN 0.001 nan 8.300 nan 0.000 0.472 79 L N -0.174 121.090 121.223 0.069 0.000 2.079 79 L HA -0.231 4.110 4.340 0.001 0.000 0.210 79 L C 2.224 179.073 176.870 -0.034 0.000 1.081 79 L CA 1.537 56.387 54.840 0.017 0.000 0.752 79 L CB -0.547 41.516 42.059 0.006 0.000 0.896 79 L HN 0.227 nan 8.230 nan 0.000 0.433 80 E N -0.449 119.695 120.200 -0.094 0.000 2.274 80 E HA -0.140 4.210 4.350 0.001 0.000 0.194 80 E C 1.244 177.779 176.600 -0.107 0.000 0.996 80 E CA 0.977 57.316 56.400 -0.103 0.000 0.840 80 E CB 0.043 29.659 29.700 -0.141 0.000 0.772 80 E HN 0.582 nan 8.360 nan 0.000 0.491 81 N N 0.049 118.653 118.700 -0.159 0.000 2.273 81 N HA 0.117 4.858 4.740 0.001 0.000 0.192 81 N C -0.128 175.410 175.510 0.047 0.000 1.132 81 N CA 0.139 53.147 53.050 -0.070 0.000 0.887 81 N CB 0.676 39.029 38.487 -0.222 0.000 1.048 81 N HN -0.009 nan 8.380 nan 0.000 0.490 82 A N 0.542 123.341 122.820 -0.036 0.000 2.498 82 A HA 0.264 4.585 4.320 0.001 0.000 0.239 82 A C 1.230 178.834 177.584 0.033 0.000 1.068 82 A CA 0.087 52.065 52.037 -0.098 0.000 0.766 82 A CB 0.175 19.127 19.000 -0.081 0.000 1.003 82 A HN 0.340 nan 8.150 nan 0.000 0.497 83 S N 1.061 116.790 115.700 0.048 0.000 2.486 83 S HA 0.091 4.562 4.470 0.001 0.000 0.220 83 S C 0.527 175.137 174.600 0.015 0.000 1.011 83 S CA 0.332 58.611 58.200 0.131 0.000 0.921 83 S CB -0.429 62.932 63.200 0.269 0.000 0.785 83 S HN 0.476 nan 8.310 nan 0.000 0.517 84 V N 3.446 123.328 119.914 -0.053 0.000 2.655 84 V HA 0.191 4.312 4.120 0.001 0.000 0.300 84 V C 0.263 176.334 176.094 -0.040 0.000 1.044 84 V CA 0.123 62.376 62.300 -0.079 0.000 1.095 84 V CB 0.608 32.356 31.823 -0.124 0.000 0.952 84 V HN 0.385 nan 8.190 nan 0.000 0.485 85 E N 4.082 124.262 120.200 -0.035 0.000 2.242 85 E HA 0.473 4.823 4.350 0.001 0.000 0.275 85 E C -0.232 176.368 176.600 -0.001 0.000 1.002 85 E CA -0.394 55.998 56.400 -0.012 0.000 0.841 85 E CB 1.931 31.623 29.700 -0.012 0.000 1.109 85 E HN 0.895 nan 8.360 nan 0.000 0.394 86 E N -0.010 120.198 120.200 0.013 0.000 2.369 86 E HA 0.846 5.196 4.350 0.001 0.000 0.270 86 E C -1.407 175.212 176.600 0.032 0.000 0.909 86 E CA -1.335 55.083 56.400 0.030 0.000 0.775 86 E CB 2.032 31.759 29.700 0.045 0.000 1.270 86 E HN 0.334 nan 8.360 nan 0.000 0.445 87 A N 1.779 124.625 122.820 0.044 0.000 2.540 87 A HA 0.549 4.870 4.320 0.001 0.000 0.297 87 A C -2.735 174.883 177.584 0.057 0.000 1.056 87 A CA -1.351 50.707 52.037 0.035 0.000 0.700 87 A CB 1.067 20.074 19.000 0.011 0.000 1.280 87 A HN 0.586 nan 8.150 nan 0.000 0.398 88 P HA 0.084 nan 4.420 nan 0.000 0.267 88 P C -1.071 176.249 177.300 0.035 0.000 1.200 88 P CA 0.309 63.450 63.100 0.068 0.000 0.772 88 P CB 0.275 32.001 31.700 0.043 0.000 0.855 89 Y N 2.235 122.456 120.300 -0.131 0.000 2.477 89 Y HA 0.171 4.722 4.550 0.001 0.000 0.349 89 Y C 1.409 177.152 175.900 -0.262 0.000 0.977 89 Y CA 0.480 58.404 58.100 -0.294 0.000 1.214 89 Y CB 0.585 38.612 38.460 -0.720 0.000 1.124 89 Y HN 0.478 nan 8.280 nan 0.000 0.521 90 T N 1.648 115.972 114.554 -0.384 0.000 3.286 90 T HA 0.121 4.471 4.350 0.001 0.000 0.237 90 T C 0.458 174.952 174.700 -0.344 0.000 0.969 90 T CA -0.274 61.678 62.100 -0.246 0.000 1.298 90 T CB -0.258 68.518 68.868 -0.154 0.000 1.053 90 T HN 0.407 nan 8.240 nan 0.000 0.402 91 K N 3.689 123.855 120.400 -0.390 0.000 2.276 91 K HA 0.347 4.668 4.320 0.001 0.000 0.283 91 K C -2.674 173.591 176.600 -0.559 0.000 1.044 91 K CA -1.827 54.263 56.287 -0.329 0.000 0.944 91 K CB 0.550 32.919 32.500 -0.219 0.000 1.012 91 K HN 0.050 nan 8.250 nan 0.000 0.472 92 P HA 0.009 nan 4.420 nan 0.000 0.271 92 P C -1.212 176.005 177.300 -0.138 0.000 1.233 92 P CA 0.088 63.090 63.100 -0.163 0.000 0.795 92 P CB 0.395 32.123 31.700 0.048 0.000 0.936 93 K N -0.301 120.157 120.400 0.096 0.000 2.542 93 K HA 0.361 4.682 4.320 0.001 0.000 0.259 93 K C -0.634 176.063 176.600 0.162 0.000 0.932 93 K CA -0.665 55.676 56.287 0.090 0.000 0.820 93 K CB 1.694 34.260 32.500 0.110 0.000 1.345 93 K HN 0.273 nan 8.250 nan 0.000 0.432 94 T N 2.001 116.623 114.554 0.114 0.000 2.802 94 T HA -0.015 4.335 4.350 0.001 0.000 0.305 94 T C 1.374 176.169 174.700 0.159 0.000 1.053 94 T CA -0.268 61.908 62.100 0.127 0.000 1.058 94 T CB 0.356 69.283 68.868 0.099 0.000 0.988 94 T HN 0.583 nan 8.240 nan 0.000 0.539 95 M N 1.358 121.065 119.600 0.180 0.000 2.082 95 M HA -0.145 4.336 4.480 0.001 0.000 0.258 95 M C 1.525 177.971 176.300 0.243 0.000 1.069 95 M CA 1.868 57.301 55.300 0.222 0.000 1.102 95 M CB -0.745 32.027 32.600 0.286 0.000 1.336 95 M HN 0.558 nan 8.290 nan 0.000 0.404 96 D N -0.491 120.046 120.400 0.229 0.000 2.123 96 D HA -0.184 4.456 4.640 0.001 0.000 0.196 96 D C 2.075 178.464 176.300 0.148 0.000 0.992 96 D CA 1.462 55.586 54.000 0.208 0.000 0.833 96 D CB -0.371 40.499 40.800 0.118 0.000 0.954 96 D HN 0.576 nan 8.370 nan 0.000 0.455 97 Q N -0.169 119.700 119.800 0.116 0.000 2.124 97 Q HA -0.075 4.265 4.340 0.001 0.000 0.202 97 Q C 2.459 178.512 176.000 0.088 0.000 0.977 97 Q CA 0.702 56.556 55.803 0.085 0.000 0.850 97 Q CB -0.078 28.703 28.738 0.071 0.000 0.901 97 Q HN 0.338 nan 8.270 nan 0.000 0.429 98 L N -0.237 121.055 121.223 0.114 0.000 2.027 98 L HA -0.175 4.166 4.340 0.001 0.000 0.206 98 L C 2.451 179.345 176.870 0.039 0.000 1.074 98 L CA 0.682 55.577 54.840 0.092 0.000 0.745 98 L CB -0.389 41.738 42.059 0.114 0.000 0.898 98 L HN 0.321 nan 8.230 nan 0.000 0.433 99 M N -0.362 119.284 119.600 0.077 0.000 2.159 99 M HA -0.201 4.279 4.480 0.001 0.000 0.263 99 M C 2.101 178.416 176.300 0.026 0.000 1.063 99 M CA 1.625 56.950 55.300 0.041 0.000 1.110 99 M CB -1.076 31.666 32.600 0.238 0.000 1.374 99 M HN 0.253 nan 8.290 nan 0.000 0.411 100 E N 0.052 120.295 120.200 0.070 0.000 2.110 100 E HA -0.225 4.125 4.350 0.001 0.000 0.193 100 E C 1.709 178.309 176.600 0.000 0.000 0.988 100 E CA 1.293 57.720 56.400 0.045 0.000 0.804 100 E CB -0.087 29.646 29.700 0.054 0.000 0.745 100 E HN 0.420 nan 8.360 nan 0.000 0.458 101 D N 0.714 121.112 120.400 -0.003 0.000 2.097 101 D HA -0.139 4.502 4.640 0.001 0.000 0.197 101 D C 1.929 178.191 176.300 -0.063 0.000 0.984 101 D CA 0.633 54.620 54.000 -0.022 0.000 0.826 101 D CB -0.135 40.668 40.800 0.006 0.000 0.973 101 D HN 0.096 nan 8.370 nan 0.000 0.460 102 L N 0.126 121.294 121.223 -0.092 0.000 1.970 102 L HA -0.183 4.157 4.340 0.001 0.000 0.212 102 L C 2.477 179.226 176.870 -0.201 0.000 1.071 102 L CA 1.249 55.995 54.840 -0.157 0.000 0.751 102 L CB -0.475 41.376 42.059 -0.346 0.000 0.889 102 L HN 0.001 nan 8.230 nan 0.000 0.432 103 V N 0.143 119.957 119.914 -0.166 0.000 2.392 103 V HA -0.245 3.875 4.120 0.001 0.000 0.249 103 V C 2.627 178.659 176.094 -0.103 0.000 1.059 103 V CA 1.841 64.080 62.300 -0.101 0.000 1.051 103 V CB -1.087 30.739 31.823 0.005 0.000 0.658 103 V HN 0.680 nan 8.190 nan 0.000 0.455 104 G N -0.840 107.903 108.800 -0.094 0.000 2.418 104 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 104 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 104 G C 1.688 176.486 174.900 -0.170 0.000 1.158 104 G CA 1.456 46.500 45.100 -0.094 0.000 0.771 104 G HN 0.465 nan 8.290 nan 0.000 0.545 105 T N 1.365 115.771 114.554 -0.248 0.000 2.788 105 T HA -0.018 4.333 4.350 0.001 0.000 0.268 105 T C 2.426 176.779 174.700 -0.579 0.000 1.044 105 T CA 0.799 62.638 62.100 -0.434 0.000 1.139 105 T CB -0.166 68.371 68.868 -0.552 0.000 0.867 105 T HN 0.146 nan 8.240 nan 0.000 0.454 106 L N 0.575 121.497 121.223 -0.502 0.000 2.046 106 L HA -0.098 4.243 4.340 0.001 0.000 0.208 106 L C 2.715 179.440 176.870 -0.241 0.000 1.077 106 L CA 1.433 56.027 54.840 -0.410 0.000 0.747 106 L CB -0.519 41.421 42.059 -0.199 0.000 0.896 106 L HN 0.303 nan 8.230 nan 0.000 0.432 107 E N 0.137 120.241 120.200 -0.160 0.000 2.077 107 E HA -0.264 4.087 4.350 0.001 0.000 0.193 107 E C 2.245 178.779 176.600 -0.109 0.000 0.989 107 E CA 1.157 57.504 56.400 -0.089 0.000 0.800 107 E CB -0.158 29.515 29.700 -0.045 0.000 0.746 107 E HN 0.424 nan 8.360 nan 0.000 0.452 108 L N 0.805 121.937 121.223 -0.153 0.000 2.046 108 L HA -0.200 4.141 4.340 0.001 0.000 0.208 108 L C 2.131 178.921 176.870 -0.133 0.000 1.077 108 L CA 1.174 55.941 54.840 -0.120 0.000 0.747 108 L CB -0.057 41.917 42.059 -0.140 0.000 0.896 108 L HN 0.154 nan 8.230 nan 0.000 0.432 109 L N -0.390 120.671 121.223 -0.271 0.000 2.093 109 L HA -0.198 4.142 4.340 0.001 0.000 0.208 109 L C 2.840 179.493 176.870 -0.361 0.000 1.085 109 L CA 1.263 55.878 54.840 -0.376 0.000 0.755 109 L CB -0.603 41.105 42.059 -0.586 0.000 0.904 109 L HN 0.321 nan 8.230 nan 0.000 0.435 110 R N 0.430 120.798 120.500 -0.221 0.000 2.080 110 R HA -0.199 4.141 4.340 0.001 0.000 0.236 110 R C 1.855 178.176 176.300 0.035 0.000 1.137 110 R CA 2.177 58.229 56.100 -0.079 0.000 0.943 110 R CB -0.222 30.068 30.300 -0.016 0.000 0.846 110 R HN 0.338 nan 8.270 nan 0.000 0.431 111 D N 0.362 120.778 120.400 0.026 0.000 2.117 111 D HA -0.152 4.488 4.640 0.001 0.000 0.197 111 D C 1.839 178.227 176.300 0.146 0.000 0.987 111 D CA 1.354 55.397 54.000 0.072 0.000 0.829 111 D CB -0.250 40.575 40.800 0.043 0.000 0.961 111 D HN 0.468 nan 8.370 nan 0.000 0.460 112 E N -0.156 120.160 120.200 0.193 0.000 2.072 112 E HA -0.171 4.179 4.350 0.001 0.000 0.191 112 E C 2.114 179.064 176.600 0.583 0.000 0.985 112 E CA 0.615 57.236 56.400 0.369 0.000 0.801 112 E CB -0.196 29.744 29.700 0.400 0.000 0.750 112 E HN 0.327 nan 8.360 nan 0.000 0.452 113 Y N 1.531 122.019 120.300 0.314 0.000 2.165 113 Y HA -0.209 4.342 4.550 0.001 0.000 0.286 113 Y C 2.405 178.363 175.900 0.098 0.000 1.155 113 Y CA 1.040 59.333 58.100 0.322 0.000 1.164 113 Y CB -0.594 38.029 38.460 0.270 0.000 0.978 113 Y HN -0.062 nan 8.280 nan 0.000 0.513 114 K N 0.646 121.195 120.400 0.247 0.000 2.074 114 K HA -0.197 4.123 4.320 0.001 0.000 0.209 114 K C 1.773 178.385 176.600 0.020 0.000 1.048 114 K CA 1.639 57.990 56.287 0.106 0.000 0.926 114 K CB -0.350 32.203 32.500 0.090 0.000 0.713 114 K HN 0.243 nan 8.250 nan 0.000 0.444 115 Q N -0.563 119.260 119.800 0.039 0.000 2.050 115 Q HA -0.044 4.296 4.340 0.001 0.000 0.202 115 Q C 2.260 178.097 176.000 -0.272 0.000 0.980 115 Q CA 1.900 57.675 55.803 -0.047 0.000 0.840 115 Q CB -1.157 27.609 28.738 0.047 0.000 0.898 115 Q HN 0.503 nan 8.270 nan 0.000 0.424 116 G N 0.960 109.399 108.800 -0.601 0.000 2.422 116 G HA2 -0.204 3.757 3.960 0.001 0.000 0.218 116 G HA3 -0.204 3.757 3.960 0.001 0.000 0.218 116 G C 1.607 176.157 174.900 -0.583 0.000 1.146 116 G CA 0.588 44.870 45.100 -1.364 0.000 0.769 116 G HN 0.293 nan 8.290 nan 0.000 0.547 117 I N 0.316 120.703 120.570 -0.305 0.000 2.179 117 I HA -0.157 4.013 4.170 0.001 0.000 0.242 117 I C 2.773 178.799 176.117 -0.151 0.000 1.088 117 I CA 1.412 62.610 61.300 -0.171 0.000 1.357 117 I CB -0.104 37.857 38.000 -0.065 0.000 1.051 117 I HN 0.232 nan 8.210 nan 0.000 0.409 118 E N 0.077 120.197 120.200 -0.134 0.000 2.158 118 E HA -0.200 4.151 4.350 0.001 0.000 0.191 118 E C 1.958 178.490 176.600 -0.113 0.000 0.982 118 E CA 0.671 57.012 56.400 -0.099 0.000 0.823 118 E CB -0.049 29.611 29.700 -0.066 0.000 0.766 118 E HN 0.282 nan 8.360 nan 0.000 0.468 119 L N 0.716 121.841 121.223 -0.163 0.000 1.994 119 L HA -0.151 4.190 4.340 0.001 0.000 0.208 119 L C 2.331 179.123 176.870 -0.131 0.000 1.071 119 L CA 2.090 56.840 54.840 -0.149 0.000 0.745 119 L CB -1.057 40.873 42.059 -0.215 0.000 0.892 119 L HN 0.024 nan 8.230 nan 0.000 0.431 120 T N -1.271 113.179 114.554 -0.173 0.000 2.867 120 T HA -0.183 4.168 4.350 0.001 0.000 0.268 120 T C 1.732 176.375 174.700 -0.094 0.000 1.057 120 T CA 1.394 63.415 62.100 -0.131 0.000 1.136 120 T CB -0.409 68.361 68.868 -0.163 0.000 0.874 120 T HN 0.564 nan 8.240 nan 0.000 0.466 121 D N 0.555 120.898 120.400 -0.094 0.000 2.117 121 D HA -0.070 4.571 4.640 0.001 0.000 0.198 121 D C 2.088 178.355 176.300 -0.055 0.000 0.982 121 D CA 1.003 54.962 54.000 -0.068 0.000 0.828 121 D CB 0.034 40.797 40.800 -0.061 0.000 0.967 121 D HN 0.440 nan 8.370 nan 0.000 0.464 122 K N 0.440 120.805 120.400 -0.057 0.000 2.074 122 K HA -0.158 4.162 4.320 0.001 0.000 0.209 122 K C 2.035 178.612 176.600 -0.039 0.000 1.048 122 K CA 1.216 57.477 56.287 -0.044 0.000 0.926 122 K CB -0.122 32.352 32.500 -0.043 0.000 0.713 122 K HN 0.320 nan 8.250 nan 0.000 0.444 123 E N -0.399 119.774 120.200 -0.045 0.000 2.435 123 E HA -0.005 4.345 4.350 0.001 0.000 0.195 123 E C 0.832 177.411 176.600 -0.034 0.000 1.029 123 E CA 0.406 56.784 56.400 -0.036 0.000 0.865 123 E CB 0.236 29.913 29.700 -0.037 0.000 0.833 123 E HN 0.528 nan 8.360 nan 0.000 0.510 124 G N 2.928 111.705 108.800 -0.039 0.000 2.147 124 G HA2 -0.240 3.720 3.960 0.001 0.000 0.244 124 G HA3 -0.240 3.720 3.960 0.001 0.000 0.244 124 G C -0.224 174.654 174.900 -0.037 0.000 1.005 124 G CA 0.339 45.418 45.100 -0.035 0.000 0.713 124 G HN 0.276 nan 8.290 nan 0.000 0.515 125 D N 0.611 120.985 120.400 -0.044 0.000 2.499 125 D HA 0.333 4.973 4.640 0.001 0.000 0.225 125 D C 1.309 177.576 176.300 -0.055 0.000 1.124 125 D CA -0.419 53.554 54.000 -0.044 0.000 0.938 125 D CB 0.104 40.878 40.800 -0.044 0.000 1.014 125 D HN 0.250 nan 8.370 nan 0.000 0.517 126 D N 2.181 122.551 120.400 -0.049 0.000 2.123 126 D HA -0.143 4.498 4.640 0.001 0.000 0.196 126 D C 1.965 178.227 176.300 -0.063 0.000 0.992 126 D CA 0.853 54.822 54.000 -0.052 0.000 0.833 126 D CB 0.410 41.184 40.800 -0.042 0.000 0.954 126 D HN 0.281 nan 8.370 nan 0.000 0.455 127 V N 1.491 121.370 119.914 -0.058 0.000 2.261 127 V HA -0.229 3.892 4.120 0.001 0.000 0.246 127 V C 2.626 178.666 176.094 -0.091 0.000 1.047 127 V CA 2.060 64.320 62.300 -0.067 0.000 1.015 127 V CB -0.844 30.948 31.823 -0.052 0.000 0.642 127 V HN 0.223 nan 8.190 nan 0.000 0.446 128 T N 0.036 114.540 114.554 -0.084 0.000 2.833 128 T HA -0.212 4.138 4.350 0.001 0.000 0.269 128 T C 1.866 176.482 174.700 -0.140 0.000 1.054 128 T CA 1.605 63.643 62.100 -0.103 0.000 1.135 128 T CB -0.509 68.318 68.868 -0.069 0.000 0.869 128 T HN 0.567 nan 8.240 nan 0.000 0.466 129 N N 1.069 119.697 118.700 -0.119 0.000 2.058 129 N HA -0.177 4.564 4.740 0.001 0.000 0.191 129 N C 1.344 176.775 175.510 -0.132 0.000 1.037 129 N CA 1.591 54.567 53.050 -0.123 0.000 0.848 129 N CB -0.146 38.285 38.487 -0.094 0.000 1.021 129 N HN 0.186 nan 8.380 nan 0.000 0.422 130 D N 0.490 120.817 120.400 -0.122 0.000 2.178 130 D HA -0.079 4.562 4.640 0.001 0.000 0.201 130 D C 2.127 178.306 176.300 -0.202 0.000 0.980 130 D CA 0.651 54.575 54.000 -0.126 0.000 0.842 130 D CB -0.115 40.627 40.800 -0.097 0.000 0.948 130 D HN 0.352 nan 8.370 nan 0.000 0.472 131 M N -0.369 119.061 119.600 -0.283 0.000 2.065 131 M HA -0.180 4.301 4.480 0.001 0.000 0.259 131 M C 1.747 177.610 176.300 -0.729 0.000 1.069 131 M CA 0.968 55.946 55.300 -0.538 0.000 1.110 131 M CB -0.184 32.072 32.600 -0.574 0.000 1.328 131 M HN 0.090 nan 8.290 nan 0.000 0.405 132 L N 0.346 121.288 121.223 -0.467 0.000 2.042 132 L HA -0.186 4.155 4.340 0.001 0.000 0.210 132 L C 2.239 179.065 176.870 -0.073 0.000 1.076 132 L CA 1.782 56.441 54.840 -0.302 0.000 0.749 132 L CB -1.059 40.877 42.059 -0.206 0.000 0.893 132 L HN 0.316 nan 8.230 nan 0.000 0.432 133 I N -0.876 119.640 120.570 -0.089 0.000 2.179 133 I HA -0.323 3.847 4.170 0.001 0.000 0.242 133 I C 2.574 178.715 176.117 0.040 0.000 1.088 133 I CA 1.258 62.559 61.300 0.000 0.000 1.357 133 I CB -0.543 37.440 38.000 -0.028 0.000 1.051 133 I HN 0.220 nan 8.210 nan 0.000 0.409 134 A N 1.019 123.820 122.820 -0.032 0.000 1.908 134 A HA -0.205 4.115 4.320 0.001 0.000 0.218 134 A C 2.079 179.797 177.584 0.223 0.000 1.181 134 A CA 1.565 53.626 52.037 0.040 0.000 0.627 134 A CB -0.833 18.149 19.000 -0.029 0.000 0.818 134 A HN 0.319 nan 8.150 nan 0.000 0.445 135 F N 0.139 120.161 119.950 0.120 0.000 2.134 135 F HA -0.088 4.440 4.527 0.001 0.000 0.299 135 F C 2.189 178.134 175.800 0.242 0.000 1.097 135 F CA 1.246 59.366 58.000 0.201 0.000 1.264 135 F CB -0.888 38.345 39.000 0.388 0.000 1.001 135 F HN 0.265 nan 8.300 nan 0.000 0.479 136 K N 0.370 121.048 120.400 0.464 0.000 2.057 136 K HA -0.124 4.197 4.320 0.001 0.000 0.207 136 K C 2.278 179.001 176.600 0.205 0.000 1.049 136 K CA 1.143 57.621 56.287 0.319 0.000 0.931 136 K CB -0.248 32.414 32.500 0.269 0.000 0.714 136 K HN 0.134 nan 8.250 nan 0.000 0.440 137 A N 0.503 123.422 122.820 0.165 0.000 1.917 137 A HA -0.225 4.096 4.320 0.001 0.000 0.219 137 A C 2.173 179.818 177.584 0.102 0.000 1.182 137 A CA 2.350 54.452 52.037 0.109 0.000 0.633 137 A CB -0.963 18.085 19.000 0.081 0.000 0.819 137 A HN 0.463 nan 8.150 nan 0.000 0.448 138 S N -0.513 115.258 115.700 0.119 0.000 2.355 138 S HA -0.108 4.363 4.470 0.001 0.000 0.222 138 S C 1.931 176.596 174.600 0.108 0.000 1.031 138 S CA 1.296 59.524 58.200 0.046 0.000 0.993 138 S CB -0.556 62.675 63.200 0.052 0.000 0.859 138 S HN 0.475 nan 8.310 nan 0.000 0.453 139 I N 1.843 122.574 120.570 0.269 0.000 2.151 139 I HA -0.219 3.951 4.170 0.001 0.000 0.243 139 I C 2.210 178.483 176.117 0.260 0.000 1.080 139 I CA 1.649 63.160 61.300 0.352 0.000 1.339 139 I CB -0.512 37.623 38.000 0.225 0.000 1.039 139 I HN 0.294 nan 8.210 nan 0.000 0.409 140 D N 0.747 121.257 120.400 0.183 0.000 2.123 140 D HA -0.226 4.414 4.640 0.001 0.000 0.196 140 D C 2.093 178.527 176.300 0.224 0.000 0.992 140 D CA 1.290 55.393 54.000 0.172 0.000 0.833 140 D CB -0.243 40.631 40.800 0.124 0.000 0.954 140 D HN 0.321 nan 8.370 nan 0.000 0.455 141 K N -0.128 120.380 120.400 0.181 0.000 2.057 141 K HA -0.152 4.169 4.320 0.001 0.000 0.206 141 K C 2.058 178.808 176.600 0.249 0.000 1.050 141 K CA 0.973 57.414 56.287 0.257 0.000 0.935 141 K CB 0.047 32.604 32.500 0.096 0.000 0.715 141 K HN 0.201 nan 8.250 nan 0.000 0.439 142 H N 0.735 119.966 119.070 0.268 0.000 2.353 142 H HA -0.103 4.454 4.556 0.001 0.000 0.300 142 H C 2.262 177.786 175.328 0.327 0.000 1.090 142 H CA 1.574 57.802 56.048 0.300 0.000 1.327 142 H CB -0.240 29.762 29.762 0.400 0.000 1.383 142 H HN 0.226 nan 8.280 nan 0.000 0.508 143 I N 0.021 120.838 120.570 0.411 0.000 2.208 143 I HA -0.304 3.867 4.170 0.001 0.000 0.245 143 I C 2.670 178.972 176.117 0.308 0.000 1.097 143 I CA 1.393 62.880 61.300 0.312 0.000 1.363 143 I CB -0.263 37.868 38.000 0.218 0.000 1.051 143 I HN 0.306 nan 8.210 nan 0.000 0.413 144 W N 1.785 123.172 121.300 0.145 0.000 2.355 144 W HA -0.236 4.424 4.660 0.000 0.000 0.309 144 W C 2.288 178.865 176.519 0.096 0.000 1.206 144 W CA 1.486 58.890 57.345 0.099 0.000 1.284 144 W CB -0.504 28.991 29.460 0.059 0.000 1.145 144 W HN -0.010 nan 8.180 nan 0.000 0.502 145 M N -0.617 118.689 119.600 -0.490 0.000 2.117 145 M HA -0.141 4.340 4.480 0.001 0.000 0.262 145 M C 2.115 178.168 176.300 -0.413 0.000 1.065 145 M CA 1.771 56.614 55.300 -0.761 0.000 1.114 145 M CB -1.047 31.109 32.600 -0.740 0.000 1.361 145 M HN -0.050 nan 8.290 nan 0.000 0.408 146 F N 0.876 120.794 119.950 -0.054 0.000 2.186 146 F HA -0.137 4.391 4.527 0.001 0.000 0.299 146 F C 2.471 178.342 175.800 0.118 0.000 1.090 146 F CA 1.322 59.343 58.000 0.034 0.000 1.307 146 F CB -0.492 38.520 39.000 0.019 0.000 1.019 146 F HN 0.017 nan 8.300 nan 0.000 0.489 147 K N 0.089 120.620 120.400 0.219 0.000 2.057 147 K HA -0.143 4.178 4.320 0.001 0.000 0.207 147 K C 2.347 179.015 176.600 0.114 0.000 1.049 147 K CA 1.262 57.651 56.287 0.171 0.000 0.931 147 K CB -0.641 31.959 32.500 0.167 0.000 0.714 147 K HN 0.245 nan 8.250 nan 0.000 0.440 148 A N 1.253 124.091 122.820 0.030 0.000 1.908 148 A HA -0.194 4.126 4.320 0.001 0.000 0.218 148 A C 1.996 179.593 177.584 0.022 0.000 1.181 148 A CA 1.308 53.345 52.037 -0.000 0.000 0.627 148 A CB -0.725 18.192 19.000 -0.139 0.000 0.818 148 A HN 0.382 nan 8.150 nan 0.000 0.445 149 F N 0.501 120.394 119.950 -0.094 0.000 2.134 149 F HA -0.090 4.437 4.527 0.001 0.000 0.299 149 F C 1.578 177.386 175.800 0.013 0.000 1.097 149 F CA 1.612 59.580 58.000 -0.053 0.000 1.264 149 F CB -0.219 38.752 39.000 -0.048 0.000 1.001 149 F HN 0.113 nan 8.300 nan 0.000 0.479 150 L N 0.085 121.325 121.223 0.029 0.000 2.610 150 L HA 0.169 4.510 4.340 0.001 0.000 0.232 150 L C 1.742 178.570 176.870 -0.070 0.000 1.149 150 L CA 0.685 55.492 54.840 -0.055 0.000 0.872 150 L CB -0.999 41.139 42.059 0.131 0.000 0.992 150 L HN 0.510 nan 8.230 nan 0.000 0.447 151 G N -0.447 108.316 108.800 -0.062 0.000 2.159 151 G HA2 -0.227 3.733 3.960 0.001 0.000 0.256 151 G HA3 -0.227 3.733 3.960 0.001 0.000 0.256 151 G C 0.279 175.188 174.900 0.015 0.000 0.977 151 G CA 0.007 45.087 45.100 -0.034 0.000 0.652 151 G HN 0.198 nan 8.290 nan 0.000 0.531 152 K N 0.083 120.510 120.400 0.045 0.000 2.185 152 K HA 0.832 5.152 4.320 0.001 0.000 0.240 152 K C 0.553 177.212 176.600 0.099 0.000 0.983 152 K CA -0.033 56.294 56.287 0.065 0.000 0.873 152 K CB 1.604 34.146 32.500 0.070 0.000 1.118 152 K HN 0.606 nan 8.250 nan 0.000 0.441 153 A N 1.858 124.737 122.820 0.098 0.000 2.351 153 A HA 0.337 4.657 4.320 0.001 0.000 0.257 153 A C -1.535 176.135 177.584 0.143 0.000 1.087 153 A CA -1.094 51.017 52.037 0.123 0.000 0.798 153 A CB -0.132 18.920 19.000 0.087 0.000 1.033 153 A HN 0.371 nan 8.150 nan 0.000 0.488 154 P HA -0.135 nan 4.420 nan 0.000 0.215 154 P C 0.793 178.171 177.300 0.130 0.000 1.157 154 P CA 1.305 64.524 63.100 0.198 0.000 0.868 154 P CB 0.006 31.848 31.700 0.237 0.000 0.788 155 L N -1.821 119.460 121.223 0.096 0.000 2.685 155 L HA 0.197 4.537 4.340 0.001 0.000 0.233 155 L C 1.085 177.991 176.870 0.059 0.000 1.173 155 L CA -0.164 54.718 54.840 0.070 0.000 0.961 155 L CB -0.497 41.594 42.059 0.053 0.000 1.217 155 L HN -0.033 nan 8.230 nan 0.000 0.478 156 E N 0.000 120.240 120.200 0.067 0.000 2.725 156 E HA 0.000 4.350 4.350 0.001 0.000 0.291 156 E CA 0.000 56.432 56.400 0.054 0.000 0.976 156 E CB 0.000 29.733 29.700 0.056 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440