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_G 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 0.000 176.125 176.094 0.051 0.000 1.182 7 V CA 0.000 62.332 62.300 0.054 0.000 1.235 7 V CB 0.000 31.878 31.823 0.092 0.000 1.184 8 D N -1.068 119.369 120.400 0.061 0.000 2.392 8 D HA 0.508 5.150 4.640 0.003 0.000 0.246 8 D C 0.858 177.208 176.300 0.084 0.000 1.013 8 D CA 0.234 54.262 54.000 0.046 0.000 0.993 8 D CB 1.647 42.464 40.800 0.029 0.000 1.219 8 D HN 0.514 nan 8.370 nan 0.000 0.538 9 T N 0.375 114.960 114.554 0.051 0.000 2.624 9 T HA -0.200 4.152 4.350 0.003 0.000 0.268 9 T C 1.588 176.364 174.700 0.127 0.000 1.041 9 T CA 1.791 63.937 62.100 0.076 0.000 1.159 9 T CB -0.241 68.636 68.868 0.015 0.000 0.863 9 T HN 0.446 nan 8.240 nan 0.000 0.434 10 K N 0.593 121.032 120.400 0.066 0.000 2.044 10 K HA -0.184 4.138 4.320 0.003 0.000 0.210 10 K C 2.489 179.116 176.600 0.046 0.000 1.049 10 K CA 1.656 57.966 56.287 0.037 0.000 0.927 10 K CB -0.228 32.274 32.500 0.005 0.000 0.713 10 K HN 0.268 nan 8.250 nan 0.000 0.443 11 E N 0.186 120.428 120.200 0.071 0.000 2.077 11 E HA -0.151 4.201 4.350 0.003 0.000 0.193 11 E C 1.616 178.302 176.600 0.143 0.000 0.989 11 E CA 0.929 57.380 56.400 0.085 0.000 0.800 11 E CB -0.228 29.526 29.700 0.090 0.000 0.746 11 E HN 0.263 nan 8.360 nan 0.000 0.452 12 F N 0.231 120.212 119.950 0.051 0.000 2.102 12 F HA -0.181 4.347 4.527 0.003 0.000 0.298 12 F C 1.667 177.530 175.800 0.104 0.000 1.105 12 F CA 0.899 58.950 58.000 0.084 0.000 1.239 12 F CB -0.163 38.860 39.000 0.038 0.000 0.991 12 F HN 0.015 nan 8.300 nan 0.000 0.474 13 L N 1.010 122.356 121.223 0.205 0.000 2.012 13 L HA -0.263 4.079 4.340 0.003 0.000 0.210 13 L C 2.265 179.114 176.870 -0.034 0.000 1.073 13 L CA 1.715 56.595 54.840 0.068 0.000 0.748 13 L CB -1.820 40.303 42.059 0.107 0.000 0.891 13 L HN 0.226 nan 8.230 nan 0.000 0.431 14 N N -1.350 117.331 118.700 -0.032 0.000 2.223 14 N HA -0.228 4.514 4.740 0.003 0.000 0.185 14 N C 2.007 177.620 175.510 0.172 0.000 1.016 14 N CA 0.985 53.987 53.050 -0.080 0.000 0.863 14 N CB -0.205 38.037 38.487 -0.407 0.000 0.983 14 N HN 0.497 nan 8.380 nan 0.000 0.429 15 H N 0.009 119.101 119.070 0.037 0.000 2.387 15 H HA -0.060 4.498 4.556 0.003 0.000 0.299 15 H C 0.995 176.294 175.328 -0.048 0.000 1.090 15 H CA 1.224 57.300 56.048 0.047 0.000 1.332 15 H CB 0.478 30.192 29.762 -0.079 0.000 1.386 15 H HN 0.262 nan 8.280 nan 0.000 0.516 16 Q N 0.326 119.981 119.800 -0.241 0.000 2.230 16 Q HA -0.049 4.293 4.340 0.003 0.000 0.202 16 Q C 2.673 178.597 176.000 -0.126 0.000 0.963 16 Q CA 0.538 56.211 55.803 -0.217 0.000 0.866 16 Q CB -0.249 28.385 28.738 -0.173 0.000 0.931 16 Q HN 0.369 nan 8.270 nan 0.000 0.452 17 V N 1.384 121.265 119.914 -0.056 0.000 2.343 17 V HA -0.252 3.870 4.120 0.003 0.000 0.247 17 V C 2.389 178.357 176.094 -0.210 0.000 1.051 17 V CA 1.806 64.068 62.300 -0.063 0.000 1.036 17 V CB -1.069 30.796 31.823 0.070 0.000 0.654 17 V HN 0.322 nan 8.190 nan 0.000 0.451 18 A N 0.381 123.178 122.820 -0.038 0.000 1.858 18 A HA -0.243 4.079 4.320 0.003 0.000 0.216 18 A C 2.086 179.515 177.584 -0.258 0.000 1.190 18 A CA 2.137 54.104 52.037 -0.115 0.000 0.617 18 A CB -0.754 18.248 19.000 0.004 0.000 0.827 18 A HN 0.572 nan 8.150 nan 0.000 0.443 19 N N -0.071 118.453 118.700 -0.294 0.000 2.069 19 N HA -0.134 4.608 4.740 0.003 0.000 0.191 19 N C 1.478 176.885 175.510 -0.171 0.000 1.031 19 N CA 1.298 54.194 53.050 -0.255 0.000 0.852 19 N CB -0.540 37.776 38.487 -0.285 0.000 1.018 19 N HN 0.283 nan 8.380 nan 0.000 0.423 20 L N 1.839 122.970 121.223 -0.154 0.000 2.083 20 L HA -0.060 4.282 4.340 0.003 0.000 0.209 20 L C 1.806 178.566 176.870 -0.184 0.000 1.083 20 L CA 1.350 56.139 54.840 -0.084 0.000 0.752 20 L CB -1.178 40.846 42.059 -0.058 0.000 0.899 20 L HN 0.259 nan 8.230 nan 0.000 0.433 21 N N -0.716 117.763 118.700 -0.367 0.000 2.223 21 N HA -0.120 4.622 4.740 0.003 0.000 0.185 21 N C 1.806 177.197 175.510 -0.198 0.000 1.016 21 N CA 1.249 54.048 53.050 -0.419 0.000 0.863 21 N CB 0.204 38.108 38.487 -0.971 0.000 0.983 21 N HN 0.213 nan 8.380 nan 0.000 0.429 22 V N 0.883 120.716 119.914 -0.135 0.000 2.407 22 V HA -0.138 3.984 4.120 0.003 0.000 0.245 22 V C 2.009 178.109 176.094 0.010 0.000 1.041 22 V CA 0.904 63.184 62.300 -0.035 0.000 1.040 22 V CB -0.617 31.188 31.823 -0.029 0.000 0.671 22 V HN 0.140 nan 8.190 nan 0.000 0.455 23 F N 1.448 121.262 119.950 -0.227 0.000 2.134 23 F HA -0.186 4.342 4.527 0.003 0.000 0.299 23 F C 2.532 178.158 175.800 -0.291 0.000 1.097 23 F CA 2.189 60.022 58.000 -0.279 0.000 1.264 23 F CB -0.956 37.825 39.000 -0.365 0.000 1.001 23 F HN 0.114 nan 8.300 nan 0.000 0.479 24 T N -0.259 114.105 114.554 -0.317 0.000 2.788 24 T HA -0.115 4.237 4.350 0.003 0.000 0.268 24 T C 2.188 176.698 174.700 -0.318 0.000 1.044 24 T CA 1.551 63.328 62.100 -0.539 0.000 1.139 24 T CB -0.435 68.078 68.868 -0.592 0.000 0.867 24 T HN 0.088 nan 8.240 nan 0.000 0.454 25 V N 1.299 121.130 119.914 -0.139 0.000 2.548 25 V HA -0.059 4.063 4.120 0.003 0.000 0.249 25 V C 2.442 178.503 176.094 -0.054 0.000 1.055 25 V CA 1.571 63.860 62.300 -0.019 0.000 1.065 25 V CB -0.476 31.385 31.823 0.064 0.000 0.681 25 V HN 0.462 nan 8.190 nan 0.000 0.462 26 K N 0.262 120.619 120.400 -0.073 0.000 2.097 26 K HA -0.119 4.203 4.320 0.003 0.000 0.205 26 K C 2.074 178.584 176.600 -0.150 0.000 1.050 26 K CA 1.471 57.730 56.287 -0.046 0.000 0.938 26 K CB -0.175 32.351 32.500 0.043 0.000 0.718 26 K HN 0.425 nan 8.250 nan 0.000 0.442 27 I N 0.574 120.948 120.570 -0.327 0.000 2.286 27 I HA -0.270 3.901 4.170 0.003 0.000 0.248 27 I C 2.258 178.196 176.117 -0.298 0.000 1.115 27 I CA 0.970 62.036 61.300 -0.389 0.000 1.392 27 I CB -0.352 37.296 38.000 -0.587 0.000 1.065 27 I HN 0.263 nan 8.210 nan 0.000 0.418 28 H N 0.472 119.276 119.070 -0.443 0.000 2.387 28 H HA -0.202 4.355 4.556 0.002 0.000 0.299 28 H C 2.135 176.940 175.328 -0.871 0.000 1.090 28 H CA 1.594 57.102 56.048 -0.900 0.000 1.332 28 H CB -0.288 28.764 29.762 -1.183 0.000 1.386 28 H HN 0.439 nan 8.280 nan 0.000 0.516 29 Q N 0.453 120.105 119.800 -0.247 0.000 2.061 29 Q HA -0.122 4.220 4.340 0.003 0.000 0.204 29 Q C 2.265 178.343 176.000 0.129 0.000 0.984 29 Q CA 1.675 57.536 55.803 0.098 0.000 0.846 29 Q CB -0.173 28.672 28.738 0.178 0.000 0.902 29 Q HN 0.431 nan 8.270 nan 0.000 0.421 30 I N 0.163 120.749 120.570 0.027 0.000 2.286 30 I HA -0.270 3.901 4.170 0.003 0.000 0.248 30 I C 2.357 178.510 176.117 0.060 0.000 1.115 30 I CA 1.564 62.889 61.300 0.042 0.000 1.392 30 I CB -0.349 37.634 38.000 -0.029 0.000 1.065 30 I HN 0.418 nan 8.210 nan 0.000 0.418 31 H N -0.316 118.667 119.070 -0.144 0.000 2.470 31 H HA -0.153 4.404 4.556 0.002 0.000 0.289 31 H C 1.809 177.203 175.328 0.109 0.000 1.033 31 H CA 1.486 57.463 56.048 -0.118 0.000 1.331 31 H CB 0.111 29.668 29.762 -0.343 0.000 1.414 31 H HN 0.240 nan 8.280 nan 0.000 0.545 32 W N -0.570 120.684 121.300 -0.076 0.000 2.539 32 W HA 0.041 4.702 4.660 0.002 0.000 0.281 32 W C 1.149 177.436 176.519 -0.387 0.000 1.220 32 W CA 0.371 57.532 57.345 -0.306 0.000 1.332 32 W CB -0.913 28.279 29.460 -0.447 0.000 1.095 32 W HN 0.268 nan 8.180 nan 0.000 0.571 33 Y N 0.629 120.943 120.300 0.023 0.000 2.523 33 Y HA 0.055 4.607 4.550 0.003 0.000 0.279 33 Y C 1.678 177.528 175.900 -0.084 0.000 1.139 33 Y CA 0.091 58.060 58.100 -0.218 0.000 1.296 33 Y CB -0.775 37.152 38.460 -0.888 0.000 1.045 33 Y HN -0.219 nan 8.280 nan 0.000 0.538 34 M N 0.617 120.306 119.600 0.149 0.000 2.252 34 M HA 0.262 4.744 4.480 0.003 0.000 0.321 34 M C -0.437 176.003 176.300 0.234 0.000 1.070 34 M CA 0.902 56.315 55.300 0.189 0.000 1.143 34 M CB 0.658 33.349 32.600 0.152 0.000 1.498 34 M HN 0.010 nan 8.290 nan 0.000 0.445 35 R N 0.763 121.384 120.500 0.203 0.000 2.680 35 R HA 0.818 5.159 4.340 0.003 0.000 0.269 35 R C -0.841 175.549 176.300 0.150 0.000 1.026 35 R CA -0.358 55.817 56.100 0.124 0.000 0.889 35 R CB 2.424 32.760 30.300 0.060 0.000 1.241 35 R HN 1.173 nan 8.270 nan 0.000 0.463 36 G N -0.025 108.841 108.800 0.110 0.000 2.355 36 G HA2 -0.099 3.862 3.960 0.003 0.000 0.619 36 G HA3 -0.099 3.862 3.960 0.003 0.000 0.619 36 G C 0.067 175.085 174.900 0.197 0.000 1.337 36 G CA -0.846 44.366 45.100 0.187 0.000 0.993 36 G HN 0.762 nan 8.290 nan 0.000 0.599 37 H N 0.017 119.158 119.070 0.118 0.000 2.457 37 H HA -0.106 4.451 4.556 0.002 0.000 0.297 37 H C 2.111 177.555 175.328 0.193 0.000 1.092 37 H CA 1.773 57.907 56.048 0.143 0.000 1.309 37 H CB 0.266 30.098 29.762 0.116 0.000 1.382 37 H HN 0.451 nan 8.280 nan 0.000 0.535 38 N N 0.348 119.231 118.700 0.305 0.000 2.383 38 N HA -0.016 4.725 4.740 0.003 0.000 0.192 38 N C 1.224 176.843 175.510 0.182 0.000 1.141 38 N CA -0.213 52.996 53.050 0.265 0.000 0.851 38 N CB -0.079 38.606 38.487 0.331 0.000 0.976 38 N HN 0.192 nan 8.380 nan 0.000 0.465 39 F N 1.081 121.023 119.950 -0.013 0.000 2.063 39 F HA -0.297 4.231 4.527 0.001 0.000 0.298 39 F C 1.384 177.091 175.800 -0.156 0.000 1.109 39 F CA 1.702 59.596 58.000 -0.176 0.000 1.212 39 F CB -0.226 38.508 39.000 -0.444 0.000 0.973 39 F HN -0.047 nan 8.300 nan 0.000 0.480 40 F N 0.180 120.231 119.950 0.168 0.000 2.069 40 F HA -0.215 4.319 4.527 0.010 0.000 0.298 40 F C 2.972 178.746 175.800 -0.044 0.000 1.113 40 F CA 1.999 60.028 58.000 0.048 0.000 1.214 40 F CB -1.619 37.469 39.000 0.147 0.000 0.978 40 F HN 0.086 nan 8.300 nan 0.000 0.474 41 T N -0.265 114.395 114.554 0.177 0.000 2.708 41 T HA -0.146 4.206 4.350 0.003 0.000 0.266 41 T C 1.977 176.667 174.700 -0.016 0.000 1.037 41 T CA 1.297 63.442 62.100 0.076 0.000 1.146 41 T CB -0.348 68.571 68.868 0.085 0.000 0.865 41 T HN -0.000 nan 8.240 nan 0.000 0.435 42 L N 0.639 121.824 121.223 -0.064 0.000 2.217 42 L HA 0.136 4.477 4.340 0.003 0.000 0.211 42 L C 2.259 179.066 176.870 -0.104 0.000 1.107 42 L CA 1.588 56.369 54.840 -0.099 0.000 0.783 42 L CB -1.440 40.551 42.059 -0.113 0.000 0.919 42 L HN 0.512 nan 8.230 nan 0.000 0.442 43 H N 0.200 119.048 119.070 -0.370 0.000 2.321 43 H HA -0.144 4.413 4.556 0.001 0.000 0.300 43 H C 2.055 177.342 175.328 -0.069 0.000 1.087 43 H CA 2.120 57.920 56.048 -0.413 0.000 1.319 43 H CB 0.292 29.447 29.762 -1.012 0.000 1.379 43 H HN 0.421 nan 8.280 nan 0.000 0.501 44 E N -0.261 119.901 120.200 -0.062 0.000 2.106 44 E HA -0.141 4.210 4.350 0.003 0.000 0.192 44 E C 2.126 178.684 176.600 -0.070 0.000 0.984 44 E CA 0.947 57.312 56.400 -0.058 0.000 0.806 44 E CB 0.059 29.769 29.700 0.018 0.000 0.750 44 E HN 0.206 nan 8.360 nan 0.000 0.458 45 K N 0.536 120.908 120.400 -0.047 0.000 2.103 45 K HA -0.121 4.201 4.320 0.003 0.000 0.207 45 K C 1.894 178.467 176.600 -0.045 0.000 1.048 45 K CA 1.205 57.480 56.287 -0.019 0.000 0.930 45 K CB 0.047 32.554 32.500 0.013 0.000 0.716 45 K HN 0.029 nan 8.250 nan 0.000 0.444 46 M N 0.773 120.316 119.600 -0.095 0.000 2.229 46 M HA -0.119 4.363 4.480 0.003 0.000 0.264 46 M C 1.288 177.415 176.300 -0.289 0.000 1.063 46 M CA 1.424 56.611 55.300 -0.187 0.000 1.114 46 M CB -0.837 31.666 32.600 -0.162 0.000 1.387 46 M HN 0.110 nan 8.290 nan 0.000 0.420 47 D N 0.939 121.146 120.400 -0.323 0.000 2.144 47 D HA -0.148 4.494 4.640 0.003 0.000 0.199 47 D C 1.523 177.736 176.300 -0.144 0.000 0.984 47 D CA 1.124 54.931 54.000 -0.323 0.000 0.834 47 D CB -0.106 40.532 40.800 -0.270 0.000 0.955 47 D HN 0.314 nan 8.370 nan 0.000 0.465 48 D N -0.018 120.324 120.400 -0.097 0.000 2.117 48 D HA -0.110 4.532 4.640 0.003 0.000 0.198 48 D C 2.198 178.473 176.300 -0.042 0.000 0.982 48 D CA 0.290 54.264 54.000 -0.044 0.000 0.828 48 D CB -0.243 40.553 40.800 -0.007 0.000 0.967 48 D HN 0.135 nan 8.370 nan 0.000 0.464 49 L N 0.125 121.310 121.223 -0.064 0.000 2.046 49 L HA -0.174 4.168 4.340 0.003 0.000 0.208 49 L C 2.304 179.125 176.870 -0.082 0.000 1.077 49 L CA 1.299 56.108 54.840 -0.051 0.000 0.747 49 L CB -0.978 40.964 42.059 -0.197 0.000 0.896 49 L HN 0.086 nan 8.230 nan 0.000 0.432 50 Y N -0.431 119.677 120.300 -0.319 0.000 2.128 50 Y HA -0.307 4.244 4.550 0.002 0.000 0.284 50 Y C 2.688 178.428 175.900 -0.268 0.000 1.154 50 Y CA 2.070 59.927 58.100 -0.405 0.000 1.149 50 Y CB -0.159 37.969 38.460 -0.552 0.000 0.976 50 Y HN 0.146 nan 8.280 nan 0.000 0.505 51 S N -0.293 115.375 115.700 -0.052 0.000 2.368 51 S HA -0.211 4.261 4.470 0.003 0.000 0.224 51 S C 1.929 176.429 174.600 -0.167 0.000 1.029 51 S CA 1.305 59.458 58.200 -0.078 0.000 0.988 51 S CB -0.376 62.812 63.200 -0.021 0.000 0.838 51 S HN 0.639 nan 8.310 nan 0.000 0.462 52 E N 0.244 120.341 120.200 -0.172 0.000 2.077 52 E HA -0.148 4.204 4.350 0.003 0.000 0.193 52 E C 1.421 177.738 176.600 -0.471 0.000 0.989 52 E CA 1.122 57.347 56.400 -0.293 0.000 0.800 52 E CB -0.177 29.339 29.700 -0.307 0.000 0.746 52 E HN 0.528 nan 8.360 nan 0.000 0.452 53 F N 0.154 119.920 119.950 -0.306 0.000 2.367 53 F HA 0.140 4.668 4.527 0.002 0.000 0.298 53 F C 2.295 177.876 175.800 -0.365 0.000 1.094 53 F CA 0.918 58.724 58.000 -0.324 0.000 1.409 53 F CB -0.316 38.490 39.000 -0.323 0.000 1.064 53 F HN 0.143 nan 8.300 nan 0.000 0.528 54 G N -0.292 108.314 108.800 -0.323 0.000 2.408 54 G HA2 -0.187 3.774 3.960 0.003 0.000 0.217 54 G HA3 -0.187 3.774 3.960 0.003 0.000 0.217 54 G C 1.540 176.309 174.900 -0.219 0.000 1.150 54 G CA 0.631 45.528 45.100 -0.338 0.000 0.776 54 G HN 0.335 nan 8.290 nan 0.000 0.542 55 E N -0.037 120.034 120.200 -0.215 0.000 2.107 55 E HA -0.077 4.275 4.350 0.003 0.000 0.191 55 E C 2.604 179.087 176.600 -0.196 0.000 0.982 55 E CA 0.507 56.809 56.400 -0.163 0.000 0.809 55 E CB -0.096 29.522 29.700 -0.137 0.000 0.756 55 E HN 0.467 nan 8.360 nan 0.000 0.459 56 Q N 0.185 119.768 119.800 -0.361 0.000 2.061 56 Q HA -0.205 4.136 4.340 0.003 0.000 0.204 56 Q C 2.276 178.142 176.000 -0.223 0.000 0.984 56 Q CA 1.188 56.645 55.803 -0.576 0.000 0.846 56 Q CB -0.133 28.108 28.738 -0.827 0.000 0.902 56 Q HN 0.299 nan 8.270 nan 0.000 0.421 57 M N 0.896 120.397 119.600 -0.164 0.000 2.065 57 M HA -0.229 4.253 4.480 0.003 0.000 0.259 57 M C 1.492 177.762 176.300 -0.049 0.000 1.071 57 M CA 1.999 57.240 55.300 -0.097 0.000 1.109 57 M CB -0.653 31.860 32.600 -0.146 0.000 1.313 57 M HN 0.105 nan 8.290 nan 0.000 0.408 58 D N -0.102 120.265 120.400 -0.055 0.000 2.149 58 D HA -0.189 4.453 4.640 0.003 0.000 0.198 58 D C 1.761 178.075 176.300 0.024 0.000 0.990 58 D CA 1.682 55.674 54.000 -0.013 0.000 0.839 58 D CB 0.033 40.823 40.800 -0.017 0.000 0.948 58 D HN 0.543 nan 8.370 nan 0.000 0.460 59 E N -0.657 119.573 120.200 0.049 0.000 2.106 59 E HA -0.109 4.243 4.350 0.003 0.000 0.192 59 E C 2.277 178.958 176.600 0.136 0.000 0.984 59 E CA 0.556 57.026 56.400 0.117 0.000 0.806 59 E CB 0.161 30.002 29.700 0.235 0.000 0.750 59 E HN 0.172 nan 8.360 nan 0.000 0.458 60 V N 1.424 121.434 119.914 0.159 0.000 2.307 60 V HA -0.271 3.851 4.120 0.003 0.000 0.245 60 V C 2.342 178.477 176.094 0.067 0.000 1.045 60 V CA 1.886 64.271 62.300 0.142 0.000 1.024 60 V CB -0.654 31.255 31.823 0.142 0.000 0.651 60 V HN 0.317 nan 8.190 nan 0.000 0.449 61 A N -0.326 122.522 122.820 0.046 0.000 1.908 61 A HA -0.274 4.048 4.320 0.003 0.000 0.218 61 A C 2.134 179.735 177.584 0.028 0.000 1.181 61 A CA 2.084 54.140 52.037 0.032 0.000 0.627 61 A CB -0.511 18.511 19.000 0.036 0.000 0.818 61 A HN 0.652 nan 8.150 nan 0.000 0.445 62 E N -1.162 119.058 120.200 0.034 0.000 2.150 62 E HA -0.186 4.165 4.350 0.003 0.000 0.193 62 E C 2.235 178.848 176.600 0.021 0.000 0.985 62 E CA 1.069 57.485 56.400 0.026 0.000 0.814 62 E CB -0.104 29.612 29.700 0.026 0.000 0.752 62 E HN 0.465 nan 8.360 nan 0.000 0.466 63 R N 1.206 121.722 120.500 0.027 0.000 2.092 63 R HA -0.114 4.228 4.340 0.003 0.000 0.231 63 R C 2.087 178.393 176.300 0.009 0.000 1.119 63 R CA 0.796 56.905 56.100 0.014 0.000 0.970 63 R CB -0.585 29.723 30.300 0.013 0.000 0.864 63 R HN 0.181 nan 8.270 nan 0.000 0.440 64 L N -0.123 121.107 121.223 0.012 0.000 2.017 64 L HA -0.050 4.292 4.340 0.003 0.000 0.208 64 L C 1.833 178.699 176.870 -0.007 0.000 1.073 64 L CA 1.626 56.466 54.840 0.000 0.000 0.745 64 L CB -0.905 41.147 42.059 -0.012 0.000 0.894 64 L HN 0.281 nan 8.230 nan 0.000 0.432 65 L N 0.157 121.378 121.223 -0.004 0.000 2.012 65 L HA -0.138 4.204 4.340 0.003 0.000 0.210 65 L C 2.607 179.475 176.870 -0.003 0.000 1.073 65 L CA 2.121 56.958 54.840 -0.004 0.000 0.748 65 L CB -1.382 40.679 42.059 0.004 0.000 0.891 65 L HN 0.376 nan 8.230 nan 0.000 0.431 66 A N -0.327 122.492 122.820 -0.001 0.000 2.019 66 A HA -0.145 4.176 4.320 0.003 0.000 0.219 66 A C 1.953 179.534 177.584 -0.006 0.000 1.164 66 A CA 1.674 53.709 52.037 -0.002 0.000 0.644 66 A CB -0.961 18.038 19.000 -0.002 0.000 0.805 66 A HN 0.620 nan 8.150 nan 0.000 0.449 67 I N -4.709 115.857 120.570 -0.007 0.000 3.810 67 I HA 0.481 4.653 4.170 0.003 0.000 0.322 67 I C 1.052 177.164 176.117 -0.009 0.000 1.288 67 I CA 0.496 61.791 61.300 -0.008 0.000 1.143 67 I CB -0.395 37.600 38.000 -0.008 0.000 1.012 67 I HN 0.308 nan 8.210 nan 0.000 0.423 68 G N 1.061 109.856 108.800 -0.009 0.000 2.132 68 G HA2 -0.200 3.762 3.960 0.003 0.000 0.234 68 G HA3 -0.200 3.762 3.960 0.003 0.000 0.234 68 G C 0.464 175.356 174.900 -0.015 0.000 0.989 68 G CA -0.149 44.945 45.100 -0.010 0.000 0.676 68 G HN 0.829 nan 8.290 nan 0.000 0.522 69 G N -0.845 107.943 108.800 -0.020 0.000 2.543 69 G HA2 0.622 4.584 3.960 0.003 0.000 0.290 69 G HA3 0.622 4.584 3.960 0.003 0.000 0.290 69 G C -0.099 174.775 174.900 -0.043 0.000 1.310 69 G CA 0.389 45.467 45.100 -0.036 0.000 1.025 69 G HN 0.959 nan 8.290 nan 0.000 0.502 70 S N 1.852 117.507 115.700 -0.075 0.000 2.746 70 S HA 0.431 4.903 4.470 0.003 0.000 0.273 70 S C -2.653 171.867 174.600 -0.134 0.000 1.172 70 S CA -0.633 57.522 58.200 -0.074 0.000 1.116 70 S CB 2.066 65.232 63.200 -0.056 0.000 1.057 70 S HN 0.556 nan 8.310 nan 0.000 0.483 71 P HA 0.205 nan 4.420 nan 0.000 0.269 71 P C -0.494 176.794 177.300 -0.019 0.000 1.209 71 P CA -0.357 62.688 63.100 -0.092 0.000 0.776 71 P CB 0.266 31.983 31.700 0.029 0.000 0.876 72 F N 0.858 120.895 119.950 0.146 0.000 2.545 72 F HA 0.143 4.672 4.527 0.003 0.000 0.348 72 F C 1.627 177.534 175.800 0.177 0.000 1.163 72 F CA 0.792 58.874 58.000 0.137 0.000 1.331 72 F CB -0.103 39.041 39.000 0.240 0.000 1.138 72 F HN 0.366 nan 8.300 nan 0.000 0.602 73 S N -1.149 114.636 115.700 0.142 0.000 2.745 73 S HA 0.349 4.821 4.470 0.003 0.000 0.232 73 S C -0.579 173.879 174.600 -0.238 0.000 0.804 73 S CA -0.138 58.081 58.200 0.030 0.000 1.071 73 S CB -0.371 62.892 63.200 0.104 0.000 1.480 73 S HN 0.826 nan 8.310 nan 0.000 0.467 74 T N -1.471 112.666 114.554 -0.696 0.000 2.889 74 T HA 0.626 4.978 4.350 0.003 0.000 0.315 74 T C 0.550 174.672 174.700 -0.965 0.000 1.291 74 T CA -0.872 60.894 62.100 -0.557 0.000 1.028 74 T CB 0.826 69.524 68.868 -0.284 0.000 1.235 74 T HN -0.052 nan 8.240 nan 0.000 0.491 75 L N 1.326 122.263 121.223 -0.478 0.000 2.042 75 L HA 0.054 4.395 4.340 0.003 0.000 0.210 75 L C 2.776 179.518 176.870 -0.213 0.000 1.076 75 L CA 1.883 56.584 54.840 -0.231 0.000 0.749 75 L CB -0.762 41.288 42.059 -0.015 0.000 0.893 75 L HN 0.883 nan 8.230 nan 0.000 0.432 76 K N 0.084 120.360 120.400 -0.207 0.000 2.009 76 K HA -0.231 4.090 4.320 0.003 0.000 0.210 76 K C 2.005 178.482 176.600 -0.205 0.000 1.049 76 K CA 1.845 58.042 56.287 -0.151 0.000 0.929 76 K CB -0.079 32.351 32.500 -0.117 0.000 0.714 76 K HN 0.369 nan 8.250 nan 0.000 0.440 77 E N -0.438 119.572 120.200 -0.317 0.000 2.110 77 E HA -0.173 4.179 4.350 0.003 0.000 0.193 77 E C 1.937 178.299 176.600 -0.397 0.000 0.988 77 E CA 1.271 57.433 56.400 -0.396 0.000 0.804 77 E CB -0.144 29.332 29.700 -0.373 0.000 0.745 77 E HN 0.259 nan 8.360 nan 0.000 0.458 78 F N 0.808 120.626 119.950 -0.220 0.000 2.075 78 F HA -0.143 4.386 4.527 0.003 0.000 0.297 78 F C 2.194 177.891 175.800 -0.173 0.000 1.113 78 F CA 0.815 58.703 58.000 -0.186 0.000 1.218 78 F CB -1.024 37.932 39.000 -0.074 0.000 0.984 78 F HN -0.001 nan 8.300 nan 0.000 0.472 79 L N -0.104 121.153 121.223 0.056 0.000 2.042 79 L HA -0.248 4.094 4.340 0.003 0.000 0.210 79 L C 2.339 179.187 176.870 -0.036 0.000 1.076 79 L CA 1.622 56.468 54.840 0.010 0.000 0.749 79 L CB -0.617 41.442 42.059 0.001 0.000 0.893 79 L HN 0.224 nan 8.230 nan 0.000 0.432 80 E N -0.285 119.860 120.200 -0.091 0.000 2.204 80 E HA -0.185 4.167 4.350 0.003 0.000 0.194 80 E C 1.412 177.952 176.600 -0.101 0.000 0.989 80 E CA 1.343 57.683 56.400 -0.100 0.000 0.824 80 E CB -0.058 29.562 29.700 -0.134 0.000 0.756 80 E HN 0.597 nan 8.360 nan 0.000 0.477 81 N N -0.052 118.552 118.700 -0.160 0.000 2.294 81 N HA 0.114 4.856 4.740 0.003 0.000 0.186 81 N C -0.127 175.416 175.510 0.055 0.000 1.107 81 N CA 0.184 53.190 53.050 -0.074 0.000 0.884 81 N CB 0.632 38.958 38.487 -0.268 0.000 1.030 81 N HN 0.001 nan 8.380 nan 0.000 0.482 82 A N 0.498 123.302 122.820 -0.027 0.000 2.445 82 A HA 0.281 4.603 4.320 0.003 0.000 0.242 82 A C 1.244 178.850 177.584 0.037 0.000 1.075 82 A CA -0.036 51.952 52.037 -0.082 0.000 0.777 82 A CB 0.202 19.154 19.000 -0.080 0.000 1.013 82 A HN 0.326 nan 8.150 nan 0.000 0.493 83 S N 1.086 116.817 115.700 0.052 0.000 2.486 83 S HA 0.077 4.549 4.470 0.003 0.000 0.220 83 S C 0.531 175.129 174.600 -0.003 0.000 1.011 83 S CA 0.380 58.648 58.200 0.114 0.000 0.921 83 S CB -0.438 62.919 63.200 0.262 0.000 0.785 83 S HN 0.470 nan 8.310 nan 0.000 0.517 84 V N 3.344 123.214 119.914 -0.073 0.000 2.637 84 V HA 0.229 4.351 4.120 0.003 0.000 0.296 84 V C 0.270 176.331 176.094 -0.054 0.000 1.046 84 V CA -0.007 62.233 62.300 -0.100 0.000 1.066 84 V CB 0.735 32.467 31.823 -0.150 0.000 0.968 84 V HN 0.386 nan 8.190 nan 0.000 0.483 85 E N 3.890 124.062 120.200 -0.047 0.000 2.242 85 E HA 0.481 4.832 4.350 0.003 0.000 0.275 85 E C -0.267 176.327 176.600 -0.010 0.000 1.002 85 E CA -0.415 55.972 56.400 -0.021 0.000 0.841 85 E CB 1.939 31.627 29.700 -0.019 0.000 1.109 85 E HN 0.896 nan 8.360 nan 0.000 0.394 86 E N -0.204 120.000 120.200 0.007 0.000 2.369 86 E HA 0.834 5.186 4.350 0.003 0.000 0.270 86 E C -1.434 175.182 176.600 0.027 0.000 0.909 86 E CA -1.332 55.083 56.400 0.024 0.000 0.775 86 E CB 2.017 31.741 29.700 0.040 0.000 1.270 86 E HN 0.333 nan 8.360 nan 0.000 0.445 87 A N 2.017 124.861 122.820 0.039 0.000 2.517 87 A HA 0.563 4.885 4.320 0.003 0.000 0.297 87 A C -2.688 174.927 177.584 0.052 0.000 1.050 87 A CA -1.403 50.653 52.037 0.032 0.000 0.694 87 A CB 0.960 19.965 19.000 0.009 0.000 1.277 87 A HN 0.594 nan 8.150 nan 0.000 0.400 88 P HA 0.043 nan 4.420 nan 0.000 0.267 88 P C -1.052 176.271 177.300 0.037 0.000 1.200 88 P CA 0.346 63.483 63.100 0.063 0.000 0.772 88 P CB 0.252 31.976 31.700 0.041 0.000 0.855 89 Y N 1.846 122.062 120.300 -0.139 0.000 2.425 89 Y HA 0.208 4.760 4.550 0.003 0.000 0.347 89 Y C 1.401 177.147 175.900 -0.257 0.000 0.976 89 Y CA 0.424 58.347 58.100 -0.295 0.000 1.190 89 Y CB 0.706 38.737 38.460 -0.714 0.000 1.136 89 Y HN 0.493 nan 8.280 nan 0.000 0.517 90 T N 1.394 115.731 114.554 -0.362 0.000 3.286 90 T HA 0.178 4.530 4.350 0.003 0.000 0.237 90 T C 0.469 174.975 174.700 -0.323 0.000 0.969 90 T CA -0.263 61.696 62.100 -0.235 0.000 1.298 90 T CB -0.237 68.541 68.868 -0.151 0.000 1.053 90 T HN 0.375 nan 8.240 nan 0.000 0.402 91 K N 3.256 123.433 120.400 -0.373 0.000 2.237 91 K HA 0.346 4.668 4.320 0.003 0.000 0.270 91 K C -2.530 173.769 176.600 -0.501 0.000 1.015 91 K CA -2.015 54.086 56.287 -0.310 0.000 0.949 91 K CB 0.461 32.831 32.500 -0.218 0.000 0.976 91 K HN 0.115 nan 8.250 nan 0.000 0.472 92 P HA 0.100 nan 4.420 nan 0.000 0.272 92 P C -1.397 175.844 177.300 -0.098 0.000 1.230 92 P CA -0.045 62.994 63.100 -0.101 0.000 0.788 92 P CB 0.549 32.297 31.700 0.080 0.000 0.949 93 K N -0.035 120.434 120.400 0.114 0.000 2.464 93 K HA 0.431 4.753 4.320 0.003 0.000 0.253 93 K C -0.183 176.519 176.600 0.170 0.000 0.933 93 K CA -0.667 55.684 56.287 0.106 0.000 0.801 93 K CB 1.620 34.182 32.500 0.103 0.000 1.271 93 K HN 0.219 nan 8.250 nan 0.000 0.430 94 T N 1.718 116.343 114.554 0.117 0.000 2.855 94 T HA -0.026 4.326 4.350 0.003 0.000 0.314 94 T C 1.309 176.103 174.700 0.157 0.000 1.077 94 T CA 0.003 62.177 62.100 0.123 0.000 1.095 94 T CB 0.381 69.303 68.868 0.089 0.000 0.987 94 T HN 0.575 nan 8.240 nan 0.000 0.546 95 M N 2.206 121.911 119.600 0.176 0.000 2.080 95 M HA -0.100 4.381 4.480 0.003 0.000 0.260 95 M C 1.599 178.042 176.300 0.239 0.000 1.068 95 M CA 1.927 57.358 55.300 0.219 0.000 1.109 95 M CB -0.570 32.194 32.600 0.275 0.000 1.342 95 M HN 0.565 nan 8.290 nan 0.000 0.405 96 D N -0.422 120.108 120.400 0.217 0.000 2.144 96 D HA -0.165 4.477 4.640 0.003 0.000 0.199 96 D C 2.067 178.457 176.300 0.151 0.000 0.984 96 D CA 1.273 55.395 54.000 0.204 0.000 0.834 96 D CB -0.292 40.575 40.800 0.111 0.000 0.955 96 D HN 0.580 nan 8.370 nan 0.000 0.465 97 Q N -0.107 119.765 119.800 0.120 0.000 2.084 97 Q HA -0.079 4.263 4.340 0.003 0.000 0.202 97 Q C 2.456 178.512 176.000 0.094 0.000 0.978 97 Q CA 0.739 56.596 55.803 0.090 0.000 0.844 97 Q CB -0.105 28.678 28.738 0.074 0.000 0.898 97 Q HN 0.330 nan 8.270 nan 0.000 0.426 98 L N -0.145 121.150 121.223 0.119 0.000 2.017 98 L HA -0.195 4.146 4.340 0.003 0.000 0.208 98 L C 2.474 179.375 176.870 0.052 0.000 1.073 98 L CA 0.726 55.626 54.840 0.099 0.000 0.745 98 L CB -0.419 41.713 42.059 0.121 0.000 0.894 98 L HN 0.334 nan 8.230 nan 0.000 0.432 99 M N -0.412 119.243 119.600 0.092 0.000 2.159 99 M HA -0.202 4.279 4.480 0.003 0.000 0.263 99 M C 2.096 178.423 176.300 0.045 0.000 1.063 99 M CA 1.620 56.960 55.300 0.066 0.000 1.110 99 M CB -1.054 31.706 32.600 0.266 0.000 1.374 99 M HN 0.260 nan 8.290 nan 0.000 0.411 100 E N -0.076 120.172 120.200 0.080 0.000 2.153 100 E HA -0.212 4.139 4.350 0.003 0.000 0.194 100 E C 1.674 178.278 176.600 0.006 0.000 0.988 100 E CA 1.173 57.605 56.400 0.053 0.000 0.811 100 E CB -0.054 29.682 29.700 0.060 0.000 0.746 100 E HN 0.414 nan 8.360 nan 0.000 0.466 101 D N 0.637 121.038 120.400 0.001 0.000 2.123 101 D HA -0.121 4.520 4.640 0.003 0.000 0.200 101 D C 1.895 178.159 176.300 -0.060 0.000 0.976 101 D CA 0.531 54.519 54.000 -0.019 0.000 0.831 101 D CB -0.059 40.745 40.800 0.008 0.000 0.974 101 D HN 0.099 nan 8.370 nan 0.000 0.469 102 L N 0.137 121.307 121.223 -0.087 0.000 1.994 102 L HA -0.150 4.192 4.340 0.003 0.000 0.208 102 L C 2.344 179.097 176.870 -0.195 0.000 1.071 102 L CA 1.147 55.895 54.840 -0.154 0.000 0.745 102 L CB -0.440 41.421 42.059 -0.330 0.000 0.892 102 L HN -0.017 nan 8.230 nan 0.000 0.431 103 V N 0.237 120.060 119.914 -0.153 0.000 2.490 103 V HA -0.222 3.900 4.120 0.003 0.000 0.250 103 V C 2.660 178.700 176.094 -0.091 0.000 1.061 103 V CA 1.730 63.978 62.300 -0.086 0.000 1.064 103 V CB -1.068 30.771 31.823 0.026 0.000 0.670 103 V HN 0.668 nan 8.190 nan 0.000 0.461 104 G N -0.680 108.067 108.800 -0.089 0.000 2.421 104 G HA2 -0.231 3.730 3.960 0.003 0.000 0.216 104 G HA3 -0.231 3.730 3.960 0.003 0.000 0.216 104 G C 1.691 176.488 174.900 -0.171 0.000 1.171 104 G CA 1.445 46.490 45.100 -0.092 0.000 0.775 104 G HN 0.461 nan 8.290 nan 0.000 0.543 105 T N 1.409 115.810 114.554 -0.254 0.000 2.788 105 T HA -0.017 4.335 4.350 0.003 0.000 0.268 105 T C 2.421 176.774 174.700 -0.580 0.000 1.044 105 T CA 0.781 62.613 62.100 -0.447 0.000 1.139 105 T CB -0.167 68.339 68.868 -0.603 0.000 0.867 105 T HN 0.142 nan 8.240 nan 0.000 0.454 106 L N 0.594 121.524 121.223 -0.490 0.000 2.046 106 L HA -0.102 4.240 4.340 0.003 0.000 0.208 106 L C 2.720 179.447 176.870 -0.238 0.000 1.077 106 L CA 1.438 56.041 54.840 -0.395 0.000 0.747 106 L CB -0.547 41.401 42.059 -0.184 0.000 0.896 106 L HN 0.315 nan 8.230 nan 0.000 0.432 107 E N 0.179 120.286 120.200 -0.155 0.000 2.085 107 E HA -0.274 4.078 4.350 0.003 0.000 0.194 107 E C 2.242 178.781 176.600 -0.102 0.000 0.994 107 E CA 1.227 57.576 56.400 -0.085 0.000 0.801 107 E CB -0.175 29.500 29.700 -0.042 0.000 0.743 107 E HN 0.418 nan 8.360 nan 0.000 0.453 108 L N 0.830 121.964 121.223 -0.148 0.000 2.017 108 L HA -0.217 4.125 4.340 0.003 0.000 0.208 108 L C 2.210 178.998 176.870 -0.137 0.000 1.073 108 L CA 1.236 56.003 54.840 -0.123 0.000 0.745 108 L CB -0.090 41.881 42.059 -0.148 0.000 0.894 108 L HN 0.159 nan 8.230 nan 0.000 0.432 109 L N -0.427 120.632 121.223 -0.273 0.000 2.046 109 L HA -0.223 4.119 4.340 0.003 0.000 0.208 109 L C 2.860 179.519 176.870 -0.350 0.000 1.077 109 L CA 1.431 56.049 54.840 -0.370 0.000 0.747 109 L CB -0.627 41.087 42.059 -0.576 0.000 0.896 109 L HN 0.332 nan 8.230 nan 0.000 0.432 110 R N 0.344 120.710 120.500 -0.224 0.000 2.083 110 R HA -0.200 4.141 4.340 0.003 0.000 0.237 110 R C 1.813 178.138 176.300 0.042 0.000 1.137 110 R CA 2.118 58.170 56.100 -0.080 0.000 0.951 110 R CB -0.220 30.073 30.300 -0.013 0.000 0.851 110 R HN 0.360 nan 8.270 nan 0.000 0.434 111 D N 0.327 120.747 120.400 0.033 0.000 2.117 111 D HA -0.136 4.506 4.640 0.003 0.000 0.198 111 D C 1.779 178.175 176.300 0.160 0.000 0.982 111 D CA 1.201 55.249 54.000 0.081 0.000 0.828 111 D CB -0.176 40.654 40.800 0.049 0.000 0.967 111 D HN 0.456 nan 8.370 nan 0.000 0.464 112 E N -0.205 120.116 120.200 0.202 0.000 2.106 112 E HA -0.164 4.188 4.350 0.003 0.000 0.192 112 E C 2.013 178.981 176.600 0.613 0.000 0.984 112 E CA 0.577 57.201 56.400 0.373 0.000 0.806 112 E CB -0.116 29.796 29.700 0.354 0.000 0.750 112 E HN 0.324 nan 8.360 nan 0.000 0.458 113 Y N 1.423 121.915 120.300 0.319 0.000 2.224 113 Y HA -0.191 4.361 4.550 0.003 0.000 0.289 113 Y C 2.379 178.358 175.900 0.131 0.000 1.146 113 Y CA 0.971 59.275 58.100 0.340 0.000 1.182 113 Y CB -0.491 38.134 38.460 0.275 0.000 0.983 113 Y HN -0.082 nan 8.280 nan 0.000 0.524 114 K N 0.636 121.197 120.400 0.269 0.000 2.044 114 K HA -0.197 4.125 4.320 0.003 0.000 0.210 114 K C 1.804 178.430 176.600 0.043 0.000 1.049 114 K CA 1.692 58.053 56.287 0.123 0.000 0.927 114 K CB -0.360 32.201 32.500 0.101 0.000 0.713 114 K HN 0.231 nan 8.250 nan 0.000 0.443 115 Q N -0.581 119.266 119.800 0.078 0.000 2.050 115 Q HA -0.050 4.292 4.340 0.003 0.000 0.202 115 Q C 2.267 178.138 176.000 -0.215 0.000 0.980 115 Q CA 1.915 57.721 55.803 0.005 0.000 0.840 115 Q CB -1.182 27.622 28.738 0.111 0.000 0.898 115 Q HN 0.500 nan 8.270 nan 0.000 0.424 116 G N 0.979 109.459 108.800 -0.534 0.000 2.422 116 G HA2 -0.198 3.764 3.960 0.003 0.000 0.218 116 G HA3 -0.198 3.764 3.960 0.003 0.000 0.218 116 G C 1.606 176.132 174.900 -0.623 0.000 1.146 116 G CA 0.611 44.873 45.100 -1.396 0.000 0.769 116 G HN 0.296 nan 8.290 nan 0.000 0.547 117 I N 0.230 120.605 120.570 -0.325 0.000 2.179 117 I HA -0.139 4.032 4.170 0.003 0.000 0.242 117 I C 2.789 178.813 176.117 -0.154 0.000 1.088 117 I CA 1.288 62.474 61.300 -0.189 0.000 1.357 117 I CB -0.142 37.813 38.000 -0.076 0.000 1.051 117 I HN 0.235 nan 8.210 nan 0.000 0.409 118 E N 0.371 120.495 120.200 -0.127 0.000 2.072 118 E HA -0.236 4.116 4.350 0.003 0.000 0.190 118 E C 2.085 178.621 176.600 -0.107 0.000 0.982 118 E CA 1.177 57.523 56.400 -0.091 0.000 0.803 118 E CB -0.151 29.514 29.700 -0.058 0.000 0.755 118 E HN 0.352 nan 8.360 nan 0.000 0.453 119 L N 0.782 121.917 121.223 -0.147 0.000 1.989 119 L HA -0.187 4.155 4.340 0.003 0.000 0.211 119 L C 2.217 179.009 176.870 -0.131 0.000 1.071 119 L CA 2.150 56.909 54.840 -0.136 0.000 0.749 119 L CB -1.149 40.804 42.059 -0.177 0.000 0.890 119 L HN -0.038 nan 8.230 nan 0.000 0.431 120 T N -0.499 113.946 114.554 -0.181 0.000 2.759 120 T HA -0.218 4.134 4.350 0.003 0.000 0.269 120 T C 1.497 176.135 174.700 -0.103 0.000 1.042 120 T CA 1.652 63.664 62.100 -0.147 0.000 1.140 120 T CB -0.484 68.270 68.868 -0.189 0.000 0.864 120 T HN 0.733 nan 8.240 nan 0.000 0.455 121 D N 0.656 120.997 120.400 -0.099 0.000 2.123 121 D HA -0.044 4.598 4.640 0.003 0.000 0.200 121 D C 2.119 178.385 176.300 -0.057 0.000 0.976 121 D CA 1.278 55.235 54.000 -0.072 0.000 0.831 121 D CB -0.130 40.630 40.800 -0.067 0.000 0.974 121 D HN 0.220 nan 8.370 nan 0.000 0.469 122 K N -0.145 120.220 120.400 -0.057 0.000 2.097 122 K HA -0.038 4.283 4.320 0.003 0.000 0.205 122 K C 2.099 178.675 176.600 -0.040 0.000 1.050 122 K CA 1.139 57.400 56.287 -0.044 0.000 0.938 122 K CB 0.013 32.489 32.500 -0.041 0.000 0.718 122 K HN 0.240 nan 8.250 nan 0.000 0.442 123 E N -0.590 119.582 120.200 -0.047 0.000 2.482 123 E HA -0.030 4.322 4.350 0.003 0.000 0.196 123 E C 0.510 177.088 176.600 -0.037 0.000 1.047 123 E CA 0.398 56.774 56.400 -0.039 0.000 0.869 123 E CB 0.223 29.898 29.700 -0.042 0.000 0.836 123 E HN 0.490 nan 8.360 nan 0.000 0.520 124 G N 2.925 111.700 108.800 -0.042 0.000 2.198 124 G HA2 -0.250 3.712 3.960 0.003 0.000 0.257 124 G HA3 -0.250 3.712 3.960 0.003 0.000 0.257 124 G C -0.195 174.680 174.900 -0.041 0.000 1.042 124 G CA 0.433 45.510 45.100 -0.039 0.000 0.791 124 G HN 0.265 nan 8.290 nan 0.000 0.502 125 D N 0.511 120.881 120.400 -0.050 0.000 2.524 125 D HA 0.282 4.924 4.640 0.003 0.000 0.222 125 D C 1.362 177.625 176.300 -0.061 0.000 1.142 125 D CA -0.382 53.588 54.000 -0.051 0.000 0.973 125 D CB -0.007 40.762 40.800 -0.052 0.000 1.025 125 D HN 0.326 nan 8.370 nan 0.000 0.519 126 D N 1.809 122.177 120.400 -0.053 0.000 2.149 126 D HA -0.141 4.500 4.640 0.003 0.000 0.198 126 D C 1.928 178.188 176.300 -0.067 0.000 0.990 126 D CA 0.812 54.778 54.000 -0.057 0.000 0.839 126 D CB 0.514 41.287 40.800 -0.045 0.000 0.948 126 D HN 0.285 nan 8.370 nan 0.000 0.460 127 V N 1.415 121.292 119.914 -0.062 0.000 2.270 127 V HA -0.206 3.915 4.120 0.003 0.000 0.245 127 V C 2.629 178.665 176.094 -0.096 0.000 1.043 127 V CA 1.909 64.167 62.300 -0.069 0.000 1.014 127 V CB -0.725 31.066 31.823 -0.053 0.000 0.645 127 V HN 0.211 nan 8.190 nan 0.000 0.447 128 T N -0.009 114.491 114.554 -0.091 0.000 2.788 128 T HA -0.220 4.131 4.350 0.003 0.000 0.268 128 T C 1.873 176.479 174.700 -0.156 0.000 1.044 128 T CA 1.678 63.709 62.100 -0.114 0.000 1.139 128 T CB -0.527 68.293 68.868 -0.081 0.000 0.867 128 T HN 0.558 nan 8.240 nan 0.000 0.454 129 N N 0.928 119.547 118.700 -0.135 0.000 2.036 129 N HA -0.200 4.542 4.740 0.003 0.000 0.195 129 N C 1.393 176.816 175.510 -0.145 0.000 1.037 129 N CA 1.787 54.754 53.050 -0.139 0.000 0.855 129 N CB -0.158 38.266 38.487 -0.105 0.000 1.033 129 N HN 0.204 nan 8.380 nan 0.000 0.423 130 D N 0.341 120.662 120.400 -0.131 0.000 2.144 130 D HA -0.074 4.568 4.640 0.003 0.000 0.199 130 D C 2.133 178.306 176.300 -0.210 0.000 0.984 130 D CA 0.667 54.587 54.000 -0.132 0.000 0.834 130 D CB -0.110 40.630 40.800 -0.100 0.000 0.955 130 D HN 0.358 nan 8.370 nan 0.000 0.465 131 M N -0.374 119.053 119.600 -0.288 0.000 2.067 131 M HA -0.171 4.311 4.480 0.003 0.000 0.260 131 M C 1.740 177.572 176.300 -0.781 0.000 1.069 131 M CA 0.909 55.886 55.300 -0.539 0.000 1.117 131 M CB -0.166 32.093 32.600 -0.568 0.000 1.334 131 M HN 0.089 nan 8.290 nan 0.000 0.407 132 L N 0.442 121.359 121.223 -0.510 0.000 2.042 132 L HA -0.196 4.146 4.340 0.003 0.000 0.210 132 L C 2.253 179.057 176.870 -0.110 0.000 1.076 132 L CA 1.820 56.451 54.840 -0.348 0.000 0.749 132 L CB -1.097 40.818 42.059 -0.240 0.000 0.893 132 L HN 0.315 nan 8.230 nan 0.000 0.432 133 I N -0.856 119.647 120.570 -0.112 0.000 2.208 133 I HA -0.333 3.838 4.170 0.003 0.000 0.245 133 I C 2.559 178.694 176.117 0.030 0.000 1.097 133 I CA 1.289 62.581 61.300 -0.014 0.000 1.363 133 I CB -0.545 37.434 38.000 -0.035 0.000 1.051 133 I HN 0.226 nan 8.210 nan 0.000 0.413 134 A N 0.965 123.759 122.820 -0.043 0.000 1.898 134 A HA -0.175 4.147 4.320 0.003 0.000 0.216 134 A C 2.070 179.790 177.584 0.228 0.000 1.181 134 A CA 1.406 53.466 52.037 0.039 0.000 0.620 134 A CB -0.778 18.207 19.000 -0.026 0.000 0.819 134 A HN 0.305 nan 8.150 nan 0.000 0.442 135 F N 0.283 120.306 119.950 0.122 0.000 2.134 135 F HA -0.094 4.435 4.527 0.003 0.000 0.299 135 F C 2.176 178.120 175.800 0.240 0.000 1.097 135 F CA 1.202 59.322 58.000 0.200 0.000 1.264 135 F CB -0.960 38.277 39.000 0.395 0.000 1.001 135 F HN 0.259 nan 8.300 nan 0.000 0.479 136 K N 0.442 121.123 120.400 0.468 0.000 2.063 136 K HA -0.159 4.163 4.320 0.003 0.000 0.208 136 K C 2.280 179.004 176.600 0.207 0.000 1.048 136 K CA 1.252 57.731 56.287 0.321 0.000 0.928 136 K CB -0.284 32.379 32.500 0.272 0.000 0.713 136 K HN 0.144 nan 8.250 nan 0.000 0.442 137 A N 0.498 123.420 122.820 0.169 0.000 1.917 137 A HA -0.233 4.088 4.320 0.003 0.000 0.219 137 A C 2.180 179.826 177.584 0.103 0.000 1.182 137 A CA 2.402 54.506 52.037 0.111 0.000 0.633 137 A CB -0.970 18.080 19.000 0.083 0.000 0.819 137 A HN 0.476 nan 8.150 nan 0.000 0.448 138 S N -0.638 115.134 115.700 0.120 0.000 2.355 138 S HA -0.091 4.381 4.470 0.003 0.000 0.222 138 S C 1.925 176.578 174.600 0.090 0.000 1.031 138 S CA 1.245 59.469 58.200 0.041 0.000 0.993 138 S CB -0.531 62.700 63.200 0.051 0.000 0.859 138 S HN 0.466 nan 8.310 nan 0.000 0.453 139 I N 1.844 122.566 120.570 0.253 0.000 2.208 139 I HA -0.203 3.968 4.170 0.003 0.000 0.245 139 I C 2.168 178.435 176.117 0.249 0.000 1.097 139 I CA 1.584 63.089 61.300 0.343 0.000 1.363 139 I CB -0.431 37.706 38.000 0.227 0.000 1.051 139 I HN 0.283 nan 8.210 nan 0.000 0.413 140 D N 0.687 121.193 120.400 0.177 0.000 2.123 140 D HA -0.225 4.417 4.640 0.003 0.000 0.196 140 D C 2.084 178.516 176.300 0.220 0.000 0.992 140 D CA 1.218 55.319 54.000 0.169 0.000 0.833 140 D CB -0.220 40.655 40.800 0.125 0.000 0.954 140 D HN 0.316 nan 8.370 nan 0.000 0.455 141 K N -0.072 120.433 120.400 0.175 0.000 2.025 141 K HA -0.160 4.162 4.320 0.003 0.000 0.207 141 K C 2.065 178.799 176.600 0.222 0.000 1.049 141 K CA 1.022 57.457 56.287 0.248 0.000 0.933 141 K CB 0.001 32.555 32.500 0.089 0.000 0.714 141 K HN 0.194 nan 8.250 nan 0.000 0.438 142 H N 0.777 120.003 119.070 0.259 0.000 2.352 142 H HA -0.121 4.436 4.556 0.002 0.000 0.299 142 H C 2.251 177.769 175.328 0.316 0.000 1.097 142 H CA 1.615 57.837 56.048 0.291 0.000 1.311 142 H CB -0.251 29.744 29.762 0.388 0.000 1.377 142 H HN 0.255 nan 8.280 nan 0.000 0.504 143 I N -0.188 120.618 120.570 0.393 0.000 2.226 143 I HA -0.288 3.884 4.170 0.003 0.000 0.245 143 I C 2.663 178.958 176.117 0.296 0.000 1.100 143 I CA 1.266 62.750 61.300 0.307 0.000 1.374 143 I CB -0.291 37.841 38.000 0.221 0.000 1.057 143 I HN 0.300 nan 8.210 nan 0.000 0.413 144 W N 1.909 123.291 121.300 0.137 0.000 2.358 144 W HA -0.220 4.441 4.660 0.002 0.000 0.303 144 W C 2.244 178.815 176.519 0.087 0.000 1.208 144 W CA 1.433 58.833 57.345 0.092 0.000 1.274 144 W CB -0.496 28.997 29.460 0.055 0.000 1.138 144 W HN 0.007 nan 8.180 nan 0.000 0.515 145 M N -0.751 118.529 119.600 -0.533 0.000 2.099 145 M HA -0.118 4.363 4.480 0.003 0.000 0.262 145 M C 2.107 178.130 176.300 -0.463 0.000 1.067 145 M CA 1.718 56.529 55.300 -0.815 0.000 1.124 145 M CB -1.037 31.091 32.600 -0.788 0.000 1.353 145 M HN -0.084 nan 8.290 nan 0.000 0.410 146 F N 0.841 120.749 119.950 -0.071 0.000 2.234 146 F HA -0.113 4.417 4.527 0.005 0.000 0.299 146 F C 2.426 178.292 175.800 0.111 0.000 1.087 146 F CA 1.220 59.236 58.000 0.027 0.000 1.340 146 F CB -0.438 38.572 39.000 0.017 0.000 1.031 146 F HN 0.027 nan 8.300 nan 0.000 0.500 147 K N 0.029 120.549 120.400 0.201 0.000 2.057 147 K HA -0.074 4.248 4.320 0.003 0.000 0.206 147 K C 2.362 179.029 176.600 0.112 0.000 1.050 147 K CA 1.125 57.512 56.287 0.167 0.000 0.935 147 K CB -0.528 32.071 32.500 0.166 0.000 0.715 147 K HN 0.227 nan 8.250 nan 0.000 0.439 148 A N 1.289 124.129 122.820 0.033 0.000 1.902 148 A HA -0.189 4.133 4.320 0.003 0.000 0.217 148 A C 1.981 179.582 177.584 0.028 0.000 1.181 148 A CA 1.227 53.269 52.037 0.010 0.000 0.623 148 A CB -0.728 18.211 19.000 -0.102 0.000 0.818 148 A HN 0.373 nan 8.150 nan 0.000 0.443 149 F N 0.458 120.340 119.950 -0.113 0.000 2.161 149 F HA -0.095 4.432 4.527 0.001 0.000 0.300 149 F C 1.543 177.345 175.800 0.003 0.000 1.089 149 F CA 1.574 59.532 58.000 -0.069 0.000 1.282 149 F CB -0.175 38.778 39.000 -0.079 0.000 1.010 149 F HN 0.117 nan 8.300 nan 0.000 0.485 150 L N -0.094 121.152 121.223 0.039 0.000 2.599 150 L HA 0.206 4.548 4.340 0.003 0.000 0.230 150 L C 1.719 178.548 176.870 -0.068 0.000 1.141 150 L CA 0.652 55.458 54.840 -0.056 0.000 0.877 150 L CB -0.839 41.296 42.059 0.126 0.000 1.009 150 L HN 0.475 nan 8.230 nan 0.000 0.447 151 G N -0.451 108.315 108.800 -0.056 0.000 2.157 151 G HA2 -0.218 3.744 3.960 0.003 0.000 0.248 151 G HA3 -0.218 3.744 3.960 0.003 0.000 0.248 151 G C 0.246 175.157 174.900 0.017 0.000 0.979 151 G CA -0.045 45.036 45.100 -0.030 0.000 0.650 151 G HN 0.183 nan 8.290 nan 0.000 0.529 152 K N 0.076 120.504 120.400 0.047 0.000 2.258 152 K HA 0.853 5.175 4.320 0.003 0.000 0.236 152 K C 0.535 177.194 176.600 0.100 0.000 1.008 152 K CA -0.038 56.289 56.287 0.067 0.000 0.869 152 K CB 1.592 34.135 32.500 0.071 0.000 1.171 152 K HN 0.621 nan 8.250 nan 0.000 0.447 153 A N 1.698 124.576 122.820 0.096 0.000 2.304 153 A HA 0.376 4.698 4.320 0.003 0.000 0.271 153 A C -1.572 176.097 177.584 0.142 0.000 1.091 153 A CA -1.141 50.969 52.037 0.121 0.000 0.812 153 A CB -0.133 18.918 19.000 0.085 0.000 1.056 153 A HN 0.370 nan 8.150 nan 0.000 0.489 154 P HA -0.137 nan 4.420 nan 0.000 0.214 154 P C 1.049 178.427 177.300 0.131 0.000 1.163 154 P CA 1.338 64.556 63.100 0.198 0.000 0.883 154 P CB -0.004 31.839 31.700 0.238 0.000 0.788 155 L N -1.676 119.604 121.223 0.096 0.000 2.567 155 L HA 0.141 4.483 4.340 0.003 0.000 0.225 155 L C 1.482 178.387 176.870 0.060 0.000 1.119 155 L CA -0.211 54.671 54.840 0.070 0.000 0.871 155 L CB -0.801 41.290 42.059 0.054 0.000 1.036 155 L HN 0.019 nan 8.230 nan 0.000 0.459 156 E N 0.000 120.239 120.200 0.066 0.000 2.725 156 E HA 0.000 4.352 4.350 0.003 0.000 0.291 156 E CA 0.000 56.433 56.400 0.055 0.000 0.976 156 E CB 0.000 29.738 29.700 0.063 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440