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 3cue_1_C DATA FIRST_RESID 1 DATA SEQUENCE MGIYSFWIFD RHCNCIFDRE WXXXXXXXXX XXXXKQNEED AKLLYGMIFS DATA SEQUENCE LRSITQKLSK GSVKNDIRSI STGKYRVHTY CTASGLWFVL LSDFKQQSYT DATA SEQUENCE QVLQYIYSHI YVKYVSNNLL SPYDFAENEN EMRGQGTRKI TNRNFISVLE DATA SEQUENCE SFLAPM 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 0.000 176.102 176.300 -0.330 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 G N 1.056 109.711 108.800 -0.242 0.000 2.594 2 G HA2 -0.211 3.750 3.960 0.000 0.000 0.297 2 G HA3 -0.211 3.750 3.960 0.000 0.000 0.297 2 G C -0.149 174.481 174.900 -0.450 0.000 1.273 2 G CA 0.203 45.147 45.100 -0.260 0.000 0.974 2 G HN 1.537 nan 8.290 nan 0.000 0.552 3 I N -1.573 118.720 120.570 -0.461 0.000 2.440 3 I HA 0.561 4.731 4.170 0.000 0.000 0.294 3 I C 0.933 176.824 176.117 -0.376 0.000 0.995 3 I CA -0.882 60.158 61.300 -0.433 0.000 1.306 3 I CB 1.051 38.882 38.000 -0.283 0.000 1.407 3 I HN 0.638 nan 8.210 nan 0.000 0.501 4 Y N 2.975 123.155 120.300 -0.200 0.000 2.347 4 Y HA 0.056 4.607 4.550 0.000 0.000 0.294 4 Y C 0.915 176.829 175.900 0.024 0.000 1.117 4 Y CA 0.088 58.108 58.100 -0.133 0.000 1.184 4 Y CB 0.539 38.964 38.460 -0.058 0.000 1.047 4 Y HN 0.828 nan 8.280 nan 0.000 0.546 5 S N -1.002 114.865 115.700 0.278 0.000 2.558 5 S HA 0.319 4.789 4.470 0.000 0.000 0.277 5 S C -1.534 173.227 174.600 0.269 0.000 1.143 5 S CA -0.905 57.387 58.200 0.154 0.000 0.865 5 S CB 1.628 64.820 63.200 -0.014 0.000 1.102 5 S HN 0.082 nan 8.310 nan 0.000 0.454 6 F N 2.181 122.068 119.950 -0.106 0.000 2.469 6 F HA 0.821 5.348 4.527 0.000 0.000 0.332 6 F C -1.385 174.339 175.800 -0.126 0.000 1.103 6 F CA -1.090 56.965 58.000 0.092 0.000 0.979 6 F CB 1.050 40.175 39.000 0.208 0.000 1.137 6 F HN 0.717 nan 8.300 nan 0.000 0.463 7 W N 8.182 129.219 121.300 -0.438 0.000 2.957 7 W HA 0.507 5.167 4.660 0.000 0.000 0.336 7 W C -1.347 174.656 176.519 -0.861 0.000 1.087 7 W CA -0.901 56.085 57.345 -0.597 0.000 1.235 7 W CB 2.157 31.433 29.460 -0.307 0.000 1.399 7 W HN 0.284 nan 8.180 nan 0.000 0.480 8 I N 3.311 123.472 120.570 -0.682 0.000 2.493 8 I HA 0.429 4.599 4.170 0.000 0.000 0.298 8 I C -0.916 174.817 176.117 -0.640 0.000 0.998 8 I CA -0.860 60.093 61.300 -0.578 0.000 1.137 8 I CB 1.441 39.232 38.000 -0.349 0.000 1.310 8 I HN 0.088 nan 8.210 nan 0.000 0.445 9 F N 3.298 123.105 119.950 -0.239 0.000 2.460 9 F HA 0.262 4.789 4.527 0.000 0.000 0.341 9 F C 0.462 176.063 175.800 -0.332 0.000 1.130 9 F CA -0.751 57.080 58.000 -0.282 0.000 0.962 9 F CB 1.180 39.961 39.000 -0.364 0.000 1.171 9 F HN 0.426 nan 8.300 nan 0.000 0.436 10 D N 1.850 122.141 120.400 -0.181 0.000 2.261 10 D HA -0.084 4.556 4.640 0.000 0.000 0.233 10 D C 1.155 177.299 176.300 -0.260 0.000 1.348 10 D CA 0.423 54.296 54.000 -0.212 0.000 0.886 10 D CB 0.738 41.416 40.800 -0.204 0.000 1.227 10 D HN 0.696 nan 8.370 nan 0.000 0.498 11 R N 0.210 120.533 120.500 -0.294 0.000 2.427 11 R HA 0.154 4.494 4.340 0.000 0.000 0.262 11 R C 0.255 176.355 176.300 -0.334 0.000 0.943 11 R CA 0.068 56.031 56.100 -0.228 0.000 1.081 11 R CB 0.087 30.271 30.300 -0.193 0.000 1.166 11 R HN 0.311 nan 8.270 nan 0.000 0.534 12 H N -0.221 118.699 119.070 -0.249 0.000 2.674 12 H HA 0.262 4.818 4.556 0.000 0.000 0.274 12 H C 0.122 175.220 175.328 -0.383 0.000 1.121 12 H CA -0.922 54.955 56.048 -0.285 0.000 1.132 12 H CB 0.418 29.999 29.762 -0.303 0.000 1.606 12 H HN 0.299 nan 8.280 nan 0.000 0.558 13 C N 0.618 119.624 119.300 -0.490 0.000 4.552 13 C HA -0.174 4.286 4.460 0.000 0.000 0.268 13 C C 0.788 175.235 174.990 -0.904 0.000 1.288 13 C CA -0.097 58.328 59.018 -0.990 0.000 1.776 13 C CB -2.508 24.879 27.740 -0.588 0.000 1.415 13 C HN 0.550 nan 8.230 nan 0.000 0.729 14 N N -0.243 118.156 118.700 -0.502 0.000 2.492 14 N HA 0.512 5.252 4.740 0.000 0.000 0.289 14 N C -0.298 175.094 175.510 -0.197 0.000 1.133 14 N CA 0.027 52.904 53.050 -0.288 0.000 0.961 14 N CB 1.556 39.953 38.487 -0.150 0.000 1.186 14 N HN 0.583 nan 8.380 nan 0.000 0.493 15 C N 4.270 123.499 119.300 -0.118 0.000 2.265 15 C HA 0.482 4.942 4.460 0.000 0.000 0.332 15 C C 1.821 176.728 174.990 -0.138 0.000 1.248 15 C CA -0.558 58.368 59.018 -0.152 0.000 1.727 15 C CB -1.582 26.108 27.740 -0.083 0.000 2.348 15 C HN 0.727 nan 8.230 nan 0.000 0.519 16 I N 3.376 123.843 120.570 -0.172 0.000 2.556 16 I HA 0.241 4.411 4.170 0.000 0.000 0.251 16 I C 0.062 176.213 176.117 0.056 0.000 1.105 16 I CA 0.678 61.944 61.300 -0.057 0.000 1.436 16 I CB 0.051 38.022 38.000 -0.049 0.000 1.139 16 I HN 0.475 nan 8.210 nan 0.000 0.438 17 F N 0.937 120.717 119.950 -0.283 0.000 2.569 17 F HA 0.372 4.899 4.527 0.000 0.000 0.312 17 F C -1.003 174.556 175.800 -0.401 0.000 1.109 17 F CA -1.110 56.743 58.000 -0.245 0.000 0.919 17 F CB 1.253 40.181 39.000 -0.120 0.000 1.211 17 F HN -0.112 nan 8.300 nan 0.000 0.446 18 D N 3.482 123.343 120.400 -0.897 0.000 2.592 18 D HA 0.675 5.315 4.640 0.000 0.000 0.259 18 D C -0.915 174.856 176.300 -0.881 0.000 1.144 18 D CA -0.532 52.898 54.000 -0.949 0.000 1.080 18 D CB 1.082 41.506 40.800 -0.628 0.000 1.225 18 D HN 0.263 nan 8.370 nan 0.000 0.619 19 R N 0.070 120.114 120.500 -0.760 0.000 3.737 19 R HA 0.142 4.483 4.340 0.000 0.000 0.240 19 R C -1.196 174.925 176.300 -0.299 0.000 1.044 19 R CA -0.270 55.599 56.100 -0.385 0.000 1.164 19 R CB 1.115 31.350 30.300 -0.108 0.000 1.244 19 R HN 0.529 nan 8.270 nan 0.000 0.537 20 E N 1.255 121.399 120.200 -0.093 0.000 3.010 20 E HA 0.535 4.885 4.350 0.000 0.000 0.199 20 E C -0.280 176.467 176.600 0.244 0.000 0.698 20 E CA -0.250 56.165 56.400 0.025 0.000 1.360 20 E CB 1.407 31.108 29.700 0.002 0.000 1.860 20 E HN 0.485 nan 8.360 nan 0.000 0.376 36 Q N 0.892 120.701 119.800 0.015 0.000 2.119 36 Q HA 0.066 4.406 4.340 0.000 0.000 0.201 36 Q C 1.184 177.208 176.000 0.040 0.000 0.972 36 Q CA 1.306 57.122 55.803 0.022 0.000 0.847 36 Q CB -0.087 28.663 28.738 0.019 0.000 0.903 36 Q HN 0.269 nan 8.270 nan 0.000 0.433 37 N N 1.333 120.062 118.700 0.048 0.000 2.166 37 N HA -0.189 4.551 4.740 0.000 0.000 0.186 37 N C 1.738 177.324 175.510 0.126 0.000 1.019 37 N CA 1.520 54.624 53.050 0.091 0.000 0.856 37 N CB -0.084 38.442 38.487 0.065 0.000 0.993 37 N HN 0.510 nan 8.380 nan 0.000 0.426 38 E N 1.789 122.037 120.200 0.081 0.000 2.118 38 E HA -0.240 4.111 4.350 0.000 0.000 0.195 38 E C 1.788 178.438 176.600 0.082 0.000 0.992 38 E CA 1.230 57.678 56.400 0.081 0.000 0.804 38 E CB -0.391 29.331 29.700 0.036 0.000 0.741 38 E HN 0.560 nan 8.360 nan 0.000 0.458 39 E N 1.524 121.760 120.200 0.060 0.000 2.106 39 E HA -0.243 4.107 4.350 0.000 0.000 0.192 39 E C 1.215 177.843 176.600 0.046 0.000 0.984 39 E CA 1.554 57.980 56.400 0.045 0.000 0.806 39 E CB -0.200 29.518 29.700 0.029 0.000 0.750 39 E HN 0.182 nan 8.360 nan 0.000 0.458 40 D N 1.186 121.622 120.400 0.059 0.000 2.149 40 D HA -0.104 4.537 4.640 0.000 0.000 0.198 40 D C 1.939 178.224 176.300 -0.025 0.000 0.990 40 D CA 1.764 55.779 54.000 0.025 0.000 0.839 40 D CB -0.237 40.601 40.800 0.064 0.000 0.948 40 D HN 0.405 nan 8.370 nan 0.000 0.460 41 A N 0.640 123.495 122.820 0.059 0.000 1.930 41 A HA -0.194 4.126 4.320 0.000 0.000 0.217 41 A C 1.966 179.640 177.584 0.151 0.000 1.175 41 A CA 1.270 53.347 52.037 0.067 0.000 0.627 41 A CB -0.301 18.860 19.000 0.267 0.000 0.815 41 A HN 0.127 nan 8.150 nan 0.000 0.443 42 K N -0.362 120.103 120.400 0.107 0.000 2.032 42 K HA -0.169 4.151 4.320 0.000 0.000 0.209 42 K C 1.904 178.535 176.600 0.051 0.000 1.048 42 K CA 1.674 58.017 56.287 0.094 0.000 0.927 42 K CB -0.541 31.989 32.500 0.050 0.000 0.712 42 K HN 0.592 nan 8.250 nan 0.000 0.441 43 L N -0.224 120.998 121.223 -0.001 0.000 2.072 43 L HA -0.041 4.299 4.340 0.000 0.000 0.205 43 L C 2.061 178.875 176.870 -0.094 0.000 1.079 43 L CA 1.387 56.203 54.840 -0.040 0.000 0.752 43 L CB -1.039 40.999 42.059 -0.035 0.000 0.906 43 L HN 0.043 nan 8.230 nan 0.000 0.436 44 L N -1.560 119.587 121.223 -0.127 0.000 2.079 44 L HA -0.235 4.106 4.340 0.000 0.000 0.210 44 L C 2.742 179.426 176.870 -0.311 0.000 1.081 44 L CA 1.352 56.066 54.840 -0.209 0.000 0.752 44 L CB -0.467 41.386 42.059 -0.344 0.000 0.896 44 L HN 0.478 nan 8.230 nan 0.000 0.433 45 Y N 0.454 120.467 120.300 -0.477 0.000 2.207 45 Y HA -0.153 4.397 4.550 0.000 0.000 0.287 45 Y C 2.102 177.771 175.900 -0.384 0.000 1.156 45 Y CA 1.453 59.064 58.100 -0.814 0.000 1.182 45 Y CB -0.863 37.227 38.460 -0.617 0.000 0.979 45 Y HN 0.145 nan 8.280 nan 0.000 0.521 46 G N 0.305 108.847 108.800 -0.429 0.000 2.394 46 G HA2 -0.296 3.664 3.960 0.000 0.000 0.215 46 G HA3 -0.296 3.664 3.960 0.000 0.000 0.215 46 G C 1.765 176.547 174.900 -0.197 0.000 1.165 46 G CA 0.869 45.783 45.100 -0.310 0.000 0.784 46 G HN 0.532 nan 8.290 nan 0.000 0.535 47 M N 0.386 119.886 119.600 -0.166 0.000 2.108 47 M HA -0.018 4.462 4.480 0.000 0.000 0.261 47 M C 2.107 178.342 176.300 -0.107 0.000 1.066 47 M CA 1.513 56.748 55.300 -0.108 0.000 1.107 47 M CB -0.145 32.409 32.600 -0.077 0.000 1.356 47 M HN 0.092 nan 8.290 nan 0.000 0.406 48 I N -0.210 120.281 120.570 -0.132 0.000 2.353 48 I HA -0.191 3.979 4.170 0.000 0.000 0.248 48 I C 2.398 178.514 176.117 -0.002 0.000 1.119 48 I CA 1.360 62.640 61.300 -0.033 0.000 1.417 48 I CB -1.753 36.268 38.000 0.035 0.000 1.078 48 I HN 0.373 nan 8.210 nan 0.000 0.421 49 F N 2.510 122.260 119.950 -0.333 0.000 2.113 49 F HA -0.198 4.329 4.527 0.000 0.000 0.297 49 F C 2.802 178.506 175.800 -0.159 0.000 1.103 49 F CA 1.614 59.435 58.000 -0.299 0.000 1.248 49 F CB -0.440 38.159 39.000 -0.668 0.000 0.999 49 F HN 0.127 nan 8.300 nan 0.000 0.475 50 S N 0.635 116.133 115.700 -0.337 0.000 2.355 50 S HA -0.182 4.288 4.470 0.000 0.000 0.222 50 S C 2.205 176.627 174.600 -0.296 0.000 1.031 50 S CA 1.456 59.432 58.200 -0.372 0.000 0.993 50 S CB -1.182 61.914 63.200 -0.172 0.000 0.859 50 S HN 0.455 nan 8.310 nan 0.000 0.453 51 L N 1.185 122.294 121.223 -0.190 0.000 2.093 51 L HA -0.021 4.319 4.340 0.000 0.000 0.208 51 L C 3.145 179.926 176.870 -0.148 0.000 1.085 51 L CA 1.334 56.092 54.840 -0.138 0.000 0.755 51 L CB -0.461 41.546 42.059 -0.087 0.000 0.904 51 L HN 0.363 nan 8.230 nan 0.000 0.435 52 R N -0.469 119.935 120.500 -0.159 0.000 2.073 52 R HA -0.192 4.148 4.340 0.000 0.000 0.234 52 R C 2.482 178.672 176.300 -0.183 0.000 1.134 52 R CA 1.921 57.939 56.100 -0.136 0.000 0.952 52 R CB -0.221 30.041 30.300 -0.064 0.000 0.850 52 R HN 0.147 nan 8.270 nan 0.000 0.433 53 S N 0.388 115.899 115.700 -0.315 0.000 2.387 53 S HA -0.061 4.409 4.470 0.000 0.000 0.226 53 S C 1.903 176.392 174.600 -0.186 0.000 1.026 53 S CA 0.841 58.873 58.200 -0.279 0.000 0.972 53 S CB -0.177 62.758 63.200 -0.442 0.000 0.814 53 S HN 0.424 nan 8.310 nan 0.000 0.477 54 I N 0.900 121.358 120.570 -0.186 0.000 2.208 54 I HA -0.194 3.976 4.170 0.000 0.000 0.245 54 I C 2.046 178.105 176.117 -0.097 0.000 1.097 54 I CA 1.511 62.735 61.300 -0.127 0.000 1.363 54 I CB -0.339 37.591 38.000 -0.117 0.000 1.051 54 I HN 0.307 nan 8.210 nan 0.000 0.413 55 T N 0.399 114.894 114.554 -0.099 0.000 2.821 55 T HA -0.169 4.181 4.350 0.000 0.000 0.267 55 T C 1.771 176.431 174.700 -0.066 0.000 1.046 55 T CA 1.137 63.193 62.100 -0.073 0.000 1.139 55 T CB -0.132 68.695 68.868 -0.069 0.000 0.871 55 T HN 0.471 nan 8.240 nan 0.000 0.454 56 Q N 0.490 120.243 119.800 -0.078 0.000 2.050 56 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 56 Q C 2.457 178.427 176.000 -0.048 0.000 0.980 56 Q CA 0.892 56.659 55.803 -0.060 0.000 0.840 56 Q CB -0.083 28.617 28.738 -0.062 0.000 0.898 56 Q HN 0.189 nan 8.270 nan 0.000 0.424 57 K N 0.797 121.164 120.400 -0.055 0.000 2.103 57 K HA -0.073 4.247 4.320 0.000 0.000 0.204 57 K C 1.218 177.796 176.600 -0.036 0.000 1.052 57 K CA 0.440 56.702 56.287 -0.042 0.000 0.945 57 K CB -0.249 32.223 32.500 -0.047 0.000 0.722 57 K HN 0.110 nan 8.250 nan 0.000 0.443 58 L N 2.238 123.436 121.223 -0.042 0.000 2.930 58 L HA 0.044 4.384 4.340 0.000 0.000 0.250 58 L C -0.346 176.505 176.870 -0.031 0.000 1.320 58 L CA 0.097 54.916 54.840 -0.036 0.000 1.163 58 L CB -1.077 40.958 42.059 -0.040 0.000 1.542 58 L HN 0.017 nan 8.230 nan 0.000 0.428 59 S N -0.804 114.880 115.700 -0.027 0.000 2.549 59 S HA 0.753 5.223 4.470 0.000 0.000 0.280 59 S C -0.700 173.890 174.600 -0.017 0.000 1.109 59 S CA -0.992 57.194 58.200 -0.023 0.000 0.905 59 S CB 1.864 65.049 63.200 -0.025 0.000 1.081 59 S HN 0.271 nan 8.310 nan 0.000 0.477 60 K N 1.340 121.731 120.400 -0.015 0.000 2.413 60 K HA 0.813 5.133 4.320 0.000 0.000 0.257 60 K C 0.165 176.759 176.600 -0.009 0.000 0.946 60 K CA -0.369 55.912 56.287 -0.011 0.000 0.823 60 K CB 1.687 34.181 32.500 -0.010 0.000 1.109 60 K HN 1.189 nan 8.250 nan 0.000 0.427 61 G N -0.004 108.792 108.800 -0.007 0.000 2.320 61 G HA2 -0.062 3.898 3.960 0.000 0.000 0.274 61 G HA3 -0.062 3.898 3.960 0.000 0.000 0.274 61 G C -0.615 174.282 174.900 -0.004 0.000 1.324 61 G CA -0.379 44.718 45.100 -0.006 0.000 0.957 61 G HN 0.327 nan 8.290 nan 0.000 0.481 62 S N -1.312 114.386 115.700 -0.002 0.000 2.603 62 S HA 0.340 4.810 4.470 0.000 0.000 0.232 62 S C 1.798 176.397 174.600 -0.000 0.000 1.016 62 S CA 1.156 59.356 58.200 -0.000 0.000 0.976 62 S CB 0.212 63.413 63.200 0.001 0.000 0.921 62 S HN 0.828 nan 8.310 nan 0.000 0.516 63 V N 1.481 121.394 119.914 -0.002 0.000 2.500 63 V HA 0.227 4.347 4.120 0.000 0.000 0.243 63 V C 0.227 176.318 176.094 -0.006 0.000 1.039 63 V CA 0.467 62.766 62.300 -0.002 0.000 1.053 63 V CB -0.481 31.340 31.823 -0.004 0.000 0.695 63 V HN 0.396 nan 8.190 nan 0.000 0.463 64 K N 1.438 121.832 120.400 -0.010 0.000 3.795 64 K HA -0.153 4.168 4.320 0.000 0.000 0.287 64 K C -0.185 176.402 176.600 -0.022 0.000 1.083 64 K CA 0.339 56.617 56.287 -0.015 0.000 0.875 64 K CB -1.914 30.579 32.500 -0.012 0.000 1.413 64 K HN 0.616 nan 8.250 nan 0.000 0.447 65 N N 1.707 120.393 118.700 -0.023 0.000 2.237 65 N HA -0.063 4.677 4.740 0.000 0.000 0.245 65 N C -0.526 174.961 175.510 -0.039 0.000 1.239 65 N CA 1.012 54.047 53.050 -0.026 0.000 0.842 65 N CB 0.499 38.971 38.487 -0.026 0.000 1.089 65 N HN 0.217 nan 8.380 nan 0.000 0.454 66 D N 0.586 120.963 120.400 -0.037 0.000 2.547 66 D HA 0.295 4.935 4.640 0.000 0.000 0.231 66 D C -0.499 175.777 176.300 -0.039 0.000 1.099 66 D CA -0.478 53.489 54.000 -0.055 0.000 0.901 66 D CB 0.950 41.712 40.800 -0.064 0.000 1.478 66 D HN 0.415 nan 8.370 nan 0.000 0.471 67 I N 0.384 120.924 120.570 -0.049 0.000 2.691 67 I HA 0.137 4.307 4.170 0.000 0.000 0.288 67 I C 1.673 177.798 176.117 0.012 0.000 1.143 67 I CA 0.128 61.414 61.300 -0.024 0.000 1.364 67 I CB -0.387 37.598 38.000 -0.024 0.000 1.435 67 I HN 0.301 nan 8.210 nan 0.000 0.551 68 R N 3.499 124.009 120.500 0.016 0.000 2.056 68 R HA 0.091 4.432 4.340 0.000 0.000 0.220 68 R C 0.801 177.140 176.300 0.065 0.000 1.187 68 R CA 1.160 57.284 56.100 0.041 0.000 0.932 68 R CB 0.064 30.378 30.300 0.023 0.000 0.821 68 R HN 0.742 nan 8.270 nan 0.000 0.449 69 S N -0.722 114.997 115.700 0.033 0.000 2.566 69 S HA 0.551 5.021 4.470 0.000 0.000 0.298 69 S C -0.821 173.753 174.600 -0.044 0.000 1.083 69 S CA -0.834 57.363 58.200 -0.006 0.000 0.978 69 S CB 1.309 64.492 63.200 -0.028 0.000 1.073 69 S HN 0.219 nan 8.310 nan 0.000 0.491 70 I N 2.854 123.376 120.570 -0.080 0.000 2.447 70 I HA 0.384 4.554 4.170 0.000 0.000 0.287 70 I C -0.546 175.504 176.117 -0.113 0.000 1.023 70 I CA -0.232 61.026 61.300 -0.069 0.000 1.083 70 I CB 2.294 40.272 38.000 -0.038 0.000 1.245 70 I HN 0.543 nan 8.210 nan 0.000 0.434 71 S N 3.274 118.928 115.700 -0.077 0.000 2.532 71 S HA 0.691 5.161 4.470 0.000 0.000 0.301 71 S C -0.302 174.241 174.600 -0.096 0.000 1.083 71 S CA -0.589 57.601 58.200 -0.017 0.000 1.025 71 S CB 2.299 65.612 63.200 0.187 0.000 1.056 71 S HN 0.612 nan 8.310 nan 0.000 0.494 72 T N 0.323 114.762 114.554 -0.191 0.000 2.724 72 T HA 0.569 4.919 4.350 0.000 0.000 0.274 72 T C 1.473 176.028 174.700 -0.242 0.000 0.984 72 T CA 0.051 61.969 62.100 -0.304 0.000 1.024 72 T CB 0.908 69.376 68.868 -0.668 0.000 1.320 72 T HN 0.649 nan 8.240 nan 0.000 0.555 73 G N 0.588 109.271 108.800 -0.196 0.000 2.422 73 G HA2 -0.056 3.904 3.960 0.000 0.000 0.218 73 G HA3 -0.056 3.904 3.960 0.000 0.000 0.218 73 G C 1.010 175.794 174.900 -0.192 0.000 1.146 73 G CA 0.760 45.750 45.100 -0.184 0.000 0.769 73 G HN 0.469 nan 8.290 nan 0.000 0.547 74 K N -0.904 119.465 120.400 -0.050 0.000 2.501 74 K HA 0.265 4.585 4.320 0.000 0.000 0.204 74 K C -0.546 176.265 176.600 0.352 0.000 1.067 74 K CA -0.344 56.000 56.287 0.095 0.000 1.060 74 K CB 0.843 33.443 32.500 0.167 0.000 0.873 74 K HN 0.624 nan 8.250 nan 0.000 0.540 75 Y N -1.827 118.617 120.300 0.241 0.000 2.930 75 Y HA 0.602 5.153 4.550 0.000 0.000 0.336 75 Y C -1.702 174.397 175.900 0.332 0.000 1.416 75 Y CA -1.573 56.724 58.100 0.328 0.000 1.091 75 Y CB 0.975 39.584 38.460 0.248 0.000 1.631 75 Y HN -0.146 nan 8.280 nan 0.000 0.436 76 R N 0.665 121.341 120.500 0.295 0.000 2.629 76 R HA 0.625 4.965 4.340 0.000 0.000 0.266 76 R C -2.019 174.267 176.300 -0.023 0.000 1.051 76 R CA -0.603 55.456 56.100 -0.068 0.000 0.895 76 R CB 2.400 32.423 30.300 -0.461 0.000 1.246 76 R HN 1.162 nan 8.270 nan 0.000 0.459 77 V N 1.226 121.097 119.914 -0.072 0.000 2.260 77 V HA 0.448 4.569 4.120 0.000 0.000 0.262 77 V C -0.128 175.984 176.094 0.029 0.000 1.163 77 V CA -0.720 61.620 62.300 0.068 0.000 1.194 77 V CB 0.211 32.137 31.823 0.172 0.000 1.339 77 V HN 0.708 nan 8.190 nan 0.000 0.492 78 H N 1.701 120.845 119.070 0.125 0.000 3.125 78 H HA 0.173 4.729 4.556 0.000 0.000 0.310 78 H C 0.385 175.854 175.328 0.235 0.000 0.980 78 H CA 0.820 56.957 56.048 0.148 0.000 1.422 78 H CB 0.663 30.519 29.762 0.157 0.000 1.432 78 H HN 0.593 nan 8.280 nan 0.000 0.577 79 T N 3.538 118.279 114.554 0.311 0.000 2.940 79 T HA 0.389 4.740 4.350 0.000 0.000 0.288 79 T C -0.649 174.283 174.700 0.387 0.000 1.033 79 T CA -0.686 61.616 62.100 0.336 0.000 1.033 79 T CB 1.647 70.647 68.868 0.220 0.000 1.079 79 T HN 0.645 nan 8.240 nan 0.000 0.496 80 Y N 0.786 121.218 120.300 0.220 0.000 2.274 80 Y HA 0.438 4.988 4.550 0.000 0.000 0.323 80 Y C -1.256 174.703 175.900 0.098 0.000 1.171 80 Y CA -1.043 57.147 58.100 0.150 0.000 1.163 80 Y CB 0.640 39.221 38.460 0.201 0.000 1.183 80 Y HN 0.659 nan 8.280 nan 0.000 0.424 81 C N 3.408 122.718 119.300 0.016 0.000 2.391 81 C HA 0.597 5.057 4.460 0.000 0.000 0.339 81 C C 0.483 175.235 174.990 -0.398 0.000 1.205 81 C CA -0.282 58.535 59.018 -0.336 0.000 1.937 81 C CB 1.543 28.934 27.740 -0.581 0.000 2.341 81 C HN 0.837 nan 8.230 nan 0.000 0.516 82 T N 1.314 115.626 114.554 -0.404 0.000 2.849 82 T HA 0.407 4.757 4.350 0.000 0.000 0.284 82 T C 0.930 175.525 174.700 -0.174 0.000 1.004 82 T CA -0.128 61.791 62.100 -0.303 0.000 1.021 82 T CB 1.154 69.890 68.868 -0.220 0.000 1.013 82 T HN 0.830 nan 8.240 nan 0.000 0.527 83 A N 0.642 123.414 122.820 -0.079 0.000 2.267 83 A HA 0.190 4.510 4.320 0.000 0.000 0.213 83 A C 2.048 179.639 177.584 0.012 0.000 1.192 83 A CA 0.453 52.474 52.037 -0.027 0.000 0.851 83 A CB -0.299 18.705 19.000 0.008 0.000 0.881 83 A HN 0.735 nan 8.150 nan 0.000 0.494 84 S N -1.721 113.992 115.700 0.021 0.000 2.511 84 S HA 0.428 4.898 4.470 0.000 0.000 0.214 84 S C 1.026 175.662 174.600 0.061 0.000 0.997 84 S CA 0.773 59.006 58.200 0.054 0.000 0.908 84 S CB -0.077 63.173 63.200 0.084 0.000 0.803 84 S HN 1.867 nan 8.310 nan 0.000 0.504 85 G N 1.048 109.880 108.800 0.053 0.000 2.871 85 G HA2 -0.016 3.944 3.960 0.000 0.000 0.262 85 G HA3 -0.016 3.944 3.960 0.000 0.000 0.262 85 G C -0.980 174.084 174.900 0.274 0.000 1.126 85 G CA -0.335 44.888 45.100 0.205 0.000 1.130 85 G HN 0.485 nan 8.290 nan 0.000 0.549 86 L N 1.000 122.318 121.223 0.159 0.000 2.518 86 L HA 0.425 4.765 4.340 0.000 0.000 0.262 86 L C 0.223 177.127 176.870 0.056 0.000 0.982 86 L CA -0.874 54.000 54.840 0.057 0.000 0.873 86 L CB 0.991 42.924 42.059 -0.209 0.000 1.198 86 L HN 0.455 nan 8.230 nan 0.000 0.427 87 W N 3.516 124.712 121.300 -0.175 0.000 2.419 87 W HA 0.262 4.923 4.660 0.000 0.000 0.312 87 W C -0.483 175.979 176.519 -0.094 0.000 1.323 87 W CA -0.379 56.962 57.345 -0.006 0.000 1.293 87 W CB 0.721 30.291 29.460 0.184 0.000 1.324 87 W HN 0.346 nan 8.180 nan 0.000 0.512 88 F N 3.095 123.267 119.950 0.370 0.000 2.334 88 F HA 0.328 4.855 4.527 0.000 0.000 0.367 88 F C 0.317 176.441 175.800 0.539 0.000 1.115 88 F CA -0.413 57.850 58.000 0.438 0.000 1.116 88 F CB 0.728 39.991 39.000 0.438 0.000 1.230 88 F HN -0.109 nan 8.300 nan 0.000 0.484 89 V N 5.572 125.877 119.914 0.653 0.000 2.630 89 V HA 0.687 4.807 4.120 0.000 0.000 0.305 89 V C -1.235 175.291 176.094 0.720 0.000 1.046 89 V CA -0.715 61.976 62.300 0.652 0.000 0.934 89 V CB 2.099 34.328 31.823 0.678 0.000 1.003 89 V HN 0.518 nan 8.190 nan 0.000 0.451 90 L N 6.274 127.866 121.223 0.615 0.000 2.526 90 L HA 0.580 4.920 4.340 0.000 0.000 0.263 90 L C -1.536 175.566 176.870 0.387 0.000 0.943 90 L CA -0.222 54.954 54.840 0.561 0.000 0.859 90 L CB 2.083 44.423 42.059 0.468 0.000 1.313 90 L HN 0.528 nan 8.230 nan 0.000 0.406 91 L N 4.442 125.887 121.223 0.371 0.000 2.262 91 L HA 0.566 4.906 4.340 0.000 0.000 0.288 91 L C 0.877 177.792 176.870 0.074 0.000 1.035 91 L CA -0.429 54.578 54.840 0.278 0.000 0.820 91 L CB 1.299 43.561 42.059 0.338 0.000 1.204 91 L HN 0.881 nan 8.230 nan 0.000 0.424 92 S N 1.681 117.364 115.700 -0.029 0.000 2.484 92 S HA 0.133 4.603 4.470 0.000 0.000 0.256 92 S C 0.392 174.730 174.600 -0.436 0.000 1.223 92 S CA 0.264 58.314 58.200 -0.250 0.000 1.002 92 S CB 0.779 63.957 63.200 -0.037 0.000 1.043 92 S HN 0.823 nan 8.310 nan 0.000 0.517 93 D N -1.988 118.188 120.400 -0.373 0.000 2.740 93 D HA 0.081 4.721 4.640 0.000 0.000 0.305 93 D C -0.477 175.868 176.300 0.074 0.000 1.583 93 D CA -0.492 53.282 54.000 -0.377 0.000 0.790 93 D CB -1.167 39.156 40.800 -0.796 0.000 1.187 93 D HN 0.416 nan 8.370 nan 0.000 0.447 94 F N 0.628 120.565 119.950 -0.022 0.000 2.667 94 F HA -0.275 4.252 4.527 0.000 0.000 0.250 94 F C 1.019 176.836 175.800 0.028 0.000 1.029 94 F CA 1.034 59.054 58.000 0.034 0.000 0.944 94 F CB -0.714 38.300 39.000 0.024 0.000 0.994 94 F HN 0.207 nan 8.300 nan 0.000 0.842 95 K N -0.202 120.260 120.400 0.104 0.000 2.755 95 K HA 0.187 4.507 4.320 0.000 0.000 0.214 95 K C 0.601 177.221 176.600 0.033 0.000 1.572 95 K CA -0.172 56.160 56.287 0.075 0.000 1.020 95 K CB 0.295 32.820 32.500 0.041 0.000 1.905 95 K HN 0.356 nan 8.250 nan 0.000 0.467 96 Q N 1.399 121.220 119.800 0.035 0.000 2.318 96 Q HA 0.084 4.424 4.340 0.000 0.000 0.222 96 Q C -0.503 175.438 176.000 -0.098 0.000 1.003 96 Q CA -0.334 55.411 55.803 -0.098 0.000 0.936 96 Q CB 1.179 29.722 28.738 -0.326 0.000 1.204 96 Q HN 0.209 nan 8.270 nan 0.000 0.524 97 Q N -0.233 119.438 119.800 -0.215 0.000 2.527 97 Q HA 0.211 4.551 4.340 0.000 0.000 0.189 97 Q C -0.329 175.529 176.000 -0.237 0.000 1.116 97 Q CA -0.369 55.340 55.803 -0.155 0.000 1.169 97 Q CB 0.047 28.693 28.738 -0.153 0.000 1.211 97 Q HN 0.595 nan 8.270 nan 0.000 0.649 98 S N -0.192 115.438 115.700 -0.116 0.000 2.555 98 S HA -0.045 4.425 4.470 0.000 0.000 0.293 98 S C -0.429 174.018 174.600 -0.254 0.000 1.248 98 S CA -0.442 57.691 58.200 -0.112 0.000 1.096 98 S CB -0.308 62.921 63.200 0.049 0.000 0.881 98 S HN 0.515 nan 8.310 nan 0.000 0.498 99 Y N 3.064 123.013 120.300 -0.586 0.000 2.685 99 Y HA 0.088 4.639 4.550 0.000 0.000 0.365 99 Y C 2.276 178.106 175.900 -0.116 0.000 1.113 99 Y CA -0.092 57.826 58.100 -0.302 0.000 1.470 99 Y CB -1.682 36.605 38.460 -0.288 0.000 1.361 99 Y HN 0.940 nan 8.280 nan 0.000 0.490 100 T N -3.902 110.655 114.554 0.004 0.000 2.788 100 T HA -0.258 4.092 4.350 0.000 0.000 0.268 100 T C 1.792 176.448 174.700 -0.073 0.000 1.044 100 T CA 1.494 63.573 62.100 -0.035 0.000 1.139 100 T CB -0.029 68.777 68.868 -0.104 0.000 0.867 100 T HN 0.381 nan 8.240 nan 0.000 0.454 101 Q N 0.303 120.070 119.800 -0.054 0.000 2.083 101 Q HA 0.025 4.365 4.340 0.000 0.000 0.198 101 Q C 2.540 178.596 176.000 0.095 0.000 0.969 101 Q CA 1.220 57.014 55.803 -0.015 0.000 0.838 101 Q CB -0.308 28.407 28.738 -0.038 0.000 0.900 101 Q HN 0.423 nan 8.270 nan 0.000 0.436 102 V N 0.465 120.443 119.914 0.107 0.000 2.295 102 V HA -0.268 3.852 4.120 0.000 0.000 0.246 102 V C 2.100 178.375 176.094 0.302 0.000 1.049 102 V CA 1.479 63.923 62.300 0.241 0.000 1.024 102 V CB -0.413 31.505 31.823 0.158 0.000 0.648 102 V HN 0.329 nan 8.190 nan 0.000 0.447 103 L N -0.507 120.861 121.223 0.241 0.000 2.027 103 L HA -0.202 4.138 4.340 0.000 0.000 0.206 103 L C 2.596 179.609 176.870 0.239 0.000 1.074 103 L CA 2.091 57.093 54.840 0.269 0.000 0.745 103 L CB -0.626 41.676 42.059 0.405 0.000 0.898 103 L HN 0.369 nan 8.230 nan 0.000 0.433 104 Q N -1.646 118.308 119.800 0.256 0.000 2.050 104 Q HA -0.300 4.040 4.340 0.000 0.000 0.202 104 Q C 2.318 178.430 176.000 0.186 0.000 0.980 104 Q CA 2.211 58.209 55.803 0.325 0.000 0.840 104 Q CB -0.377 28.409 28.738 0.081 0.000 0.898 104 Q HN 0.624 nan 8.270 nan 0.000 0.424 105 Y N 0.466 120.753 120.300 -0.021 0.000 2.224 105 Y HA -0.191 4.359 4.550 0.000 0.000 0.289 105 Y C 1.868 177.621 175.900 -0.246 0.000 1.146 105 Y CA 1.493 59.477 58.100 -0.194 0.000 1.182 105 Y CB -0.119 38.261 38.460 -0.134 0.000 0.983 105 Y HN 0.106 nan 8.280 nan 0.000 0.524 106 I N -0.387 120.192 120.570 0.015 0.000 2.163 106 I HA -0.342 3.828 4.170 0.000 0.000 0.243 106 I C 2.307 178.289 176.117 -0.225 0.000 1.085 106 I CA 2.018 63.221 61.300 -0.162 0.000 1.347 106 I CB -0.527 37.433 38.000 -0.066 0.000 1.044 106 I HN 0.407 nan 8.210 nan 0.000 0.408 107 Y N 1.728 121.741 120.300 -0.478 0.000 2.184 107 Y HA -0.264 4.286 4.550 0.000 0.000 0.290 107 Y C 2.780 178.582 175.900 -0.163 0.000 1.129 107 Y CA 1.830 59.631 58.100 -0.498 0.000 1.144 107 Y CB -0.467 37.388 38.460 -1.009 0.000 0.995 107 Y HN 0.210 nan 8.280 nan 0.000 0.513 108 S N -0.892 114.639 115.700 -0.282 0.000 2.357 108 S HA -0.197 4.273 4.470 0.000 0.000 0.221 108 S C 1.731 176.147 174.600 -0.307 0.000 1.031 108 S CA 1.501 59.458 58.200 -0.405 0.000 0.982 108 S CB -1.144 61.894 63.200 -0.270 0.000 0.853 108 S HN 0.734 nan 8.310 nan 0.000 0.458 109 H N 1.115 119.849 119.070 -0.561 0.000 2.333 109 H HA 0.187 4.743 4.556 0.000 0.000 0.302 109 H C 2.144 177.231 175.328 -0.403 0.000 1.075 109 H CA 1.387 57.089 56.048 -0.576 0.000 1.348 109 H CB -0.109 29.040 29.762 -1.022 0.000 1.393 109 H HN 0.309 nan 8.280 nan 0.000 0.509 110 I N -0.155 120.183 120.570 -0.388 0.000 2.233 110 I HA -0.272 3.898 4.170 0.000 0.000 0.243 110 I C 2.207 178.329 176.117 0.008 0.000 1.093 110 I CA 1.242 62.302 61.300 -0.399 0.000 1.380 110 I CB -0.313 37.281 38.000 -0.678 0.000 1.067 110 I HN 0.258 nan 8.210 nan 0.000 0.413 111 Y N 1.412 121.777 120.300 0.108 0.000 2.184 111 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 111 Y C 2.495 178.496 175.900 0.169 0.000 1.129 111 Y CA 1.560 59.871 58.100 0.352 0.000 1.144 111 Y CB -0.034 38.649 38.460 0.372 0.000 0.995 111 Y HN -0.177 nan 8.280 nan 0.000 0.513 112 V N 0.732 120.758 119.914 0.186 0.000 2.323 112 V HA -0.277 3.843 4.120 0.000 0.000 0.244 112 V C 2.012 178.137 176.094 0.052 0.000 1.041 112 V CA 2.318 64.678 62.300 0.100 0.000 1.025 112 V CB -0.569 31.256 31.823 0.002 0.000 0.656 112 V HN 0.340 nan 8.190 nan 0.000 0.451 113 K N -0.699 119.768 120.400 0.111 0.000 2.031 113 K HA -0.124 4.196 4.320 0.000 0.000 0.205 113 K C 2.204 178.783 176.600 -0.035 0.000 1.049 113 K CA 1.684 57.990 56.287 0.031 0.000 0.939 113 K CB -0.413 32.087 32.500 0.000 0.000 0.717 113 K HN 0.427 nan 8.250 nan 0.000 0.438 114 Y N 1.080 121.353 120.300 -0.045 0.000 2.184 114 Y HA -0.143 4.407 4.550 0.000 0.000 0.290 114 Y C 2.425 178.261 175.900 -0.106 0.000 1.129 114 Y CA 0.412 58.495 58.100 -0.028 0.000 1.144 114 Y CB -0.873 37.639 38.460 0.087 0.000 0.995 114 Y HN -0.222 nan 8.280 nan 0.000 0.513 115 V N -0.514 119.368 119.914 -0.052 0.000 2.323 115 V HA -0.154 3.966 4.120 0.000 0.000 0.244 115 V C 1.164 177.101 176.094 -0.261 0.000 1.041 115 V CA 1.936 64.024 62.300 -0.353 0.000 1.025 115 V CB -0.729 30.482 31.823 -1.021 0.000 0.656 115 V HN 0.483 nan 8.190 nan 0.000 0.451 116 S N -1.564 114.028 115.700 -0.180 0.000 2.794 116 S HA 0.362 4.832 4.470 0.000 0.000 0.244 116 S C 0.347 174.919 174.600 -0.048 0.000 1.045 116 S CA -0.521 57.641 58.200 -0.063 0.000 1.114 116 S CB 0.019 63.289 63.200 0.117 0.000 1.085 116 S HN 0.428 nan 8.310 nan 0.000 0.488 117 N N 2.295 120.946 118.700 -0.082 0.000 2.166 117 N HA 0.072 4.812 4.740 0.000 0.000 0.222 117 N C -0.648 174.802 175.510 -0.099 0.000 1.282 117 N CA 0.170 53.174 53.050 -0.076 0.000 0.890 117 N CB 0.509 38.953 38.487 -0.071 0.000 1.114 117 N HN 0.692 nan 8.380 nan 0.000 0.494 118 N N 2.734 121.364 118.700 -0.116 0.000 2.678 118 N HA 0.078 4.818 4.740 0.000 0.000 0.231 118 N C 0.653 176.087 175.510 -0.126 0.000 1.038 118 N CA -0.258 52.723 53.050 -0.114 0.000 0.932 118 N CB 0.390 38.809 38.487 -0.114 0.000 1.176 118 N HN 0.135 nan 8.380 nan 0.000 0.511 119 L N -0.388 120.759 121.223 -0.127 0.000 2.762 119 L HA 0.145 4.485 4.340 0.000 0.000 0.250 119 L C 1.086 177.881 176.870 -0.125 0.000 1.160 119 L CA 0.052 54.800 54.840 -0.153 0.000 0.951 119 L CB -0.469 41.504 42.059 -0.144 0.000 1.148 119 L HN 0.339 nan 8.230 nan 0.000 0.424 120 L N 0.022 121.183 121.223 -0.103 0.000 2.307 120 L HA 0.077 4.417 4.340 0.000 0.000 0.211 120 L C 0.620 177.445 176.870 -0.074 0.000 1.099 120 L CA 0.459 55.252 54.840 -0.079 0.000 0.816 120 L CB 0.149 42.170 42.059 -0.064 0.000 0.952 120 L HN 0.507 nan 8.230 nan 0.000 0.455 121 S N 0.066 115.714 115.700 -0.086 0.000 2.539 121 S HA 0.410 4.881 4.470 0.000 0.000 0.235 121 S C -2.271 172.272 174.600 -0.095 0.000 1.326 121 S CA -1.360 56.799 58.200 -0.069 0.000 1.183 121 S CB 0.483 63.655 63.200 -0.047 0.000 1.073 121 S HN -0.024 nan 8.310 nan 0.000 0.480 122 P HA -0.120 nan 4.420 nan 0.000 0.272 122 P C -0.541 176.742 177.300 -0.028 0.000 1.194 122 P CA 0.050 63.040 63.100 -0.185 0.000 0.777 122 P CB 0.048 31.694 31.700 -0.090 0.000 0.814 123 Y N -1.184 119.121 120.300 0.009 0.000 2.442 123 Y HA 0.124 4.675 4.550 0.000 0.000 0.330 123 Y C 1.218 177.199 175.900 0.135 0.000 1.129 123 Y CA -1.573 56.556 58.100 0.048 0.000 1.365 123 Y CB -1.037 37.469 38.460 0.078 0.000 1.233 123 Y HN 0.273 nan 8.280 nan 0.000 0.529 124 D N 2.404 122.976 120.400 0.286 0.000 2.434 124 D HA -0.285 4.355 4.640 0.000 0.000 0.215 124 D C 1.419 177.869 176.300 0.249 0.000 0.981 124 D CA 0.955 55.077 54.000 0.203 0.000 0.995 124 D CB -0.353 40.513 40.800 0.110 0.000 0.854 124 D HN 0.689 nan 8.370 nan 0.000 0.490 125 F N 0.933 120.953 119.950 0.115 0.000 2.673 125 F HA -0.368 4.159 4.527 0.000 0.000 0.298 125 F C 1.324 177.250 175.800 0.210 0.000 1.297 125 F CA 2.198 60.255 58.000 0.095 0.000 1.380 125 F CB -0.741 38.323 39.000 0.107 0.000 0.826 125 F HN 0.138 nan 8.300 nan 0.000 0.602 126 A N -1.800 121.103 122.820 0.139 0.000 2.806 126 A HA 0.562 4.882 4.320 0.000 0.000 0.310 126 A C -0.442 177.156 177.584 0.023 0.000 1.169 126 A CA -0.087 51.916 52.037 -0.057 0.000 0.621 126 A CB 0.345 19.103 19.000 -0.402 0.000 1.412 126 A HN 0.302 nan 8.150 nan 0.000 0.576 127 E N 0.971 121.144 120.200 -0.045 0.000 2.815 127 E HA 0.244 4.594 4.350 0.000 0.000 0.211 127 E C -0.011 176.577 176.600 -0.020 0.000 1.004 127 E CA -0.440 55.956 56.400 -0.007 0.000 1.173 127 E CB 0.168 29.856 29.700 -0.020 0.000 1.163 127 E HN 0.534 nan 8.360 nan 0.000 0.449 128 N N 0.753 119.441 118.700 -0.020 0.000 2.880 128 N HA -0.259 4.481 4.740 0.000 0.000 0.226 128 N C -0.318 175.150 175.510 -0.070 0.000 0.813 128 N CA 1.469 54.508 53.050 -0.019 0.000 1.196 128 N CB -0.563 37.937 38.487 0.022 0.000 0.976 128 N HN 0.445 nan 8.380 nan 0.000 0.621 129 E N 1.384 121.538 120.200 -0.077 0.000 2.608 129 E HA -0.043 4.307 4.350 0.000 0.000 0.259 129 E C 0.420 176.945 176.600 -0.125 0.000 0.951 129 E CA 0.134 56.483 56.400 -0.085 0.000 0.945 129 E CB 0.140 29.793 29.700 -0.078 0.000 0.916 129 E HN 0.218 nan 8.360 nan 0.000 0.477 130 N N 3.022 121.662 118.700 -0.100 0.000 2.482 130 N HA -0.076 4.665 4.740 0.000 0.000 0.220 130 N C 0.236 175.676 175.510 -0.117 0.000 1.255 130 N CA 0.397 53.379 53.050 -0.113 0.000 0.850 130 N CB 0.242 38.684 38.487 -0.076 0.000 1.127 130 N HN 0.411 nan 8.380 nan 0.000 0.475 131 E N 0.063 120.184 120.200 -0.132 0.000 2.734 131 E HA 0.217 4.567 4.350 0.000 0.000 0.211 131 E C 1.313 177.816 176.600 -0.161 0.000 0.991 131 E CA -0.107 56.221 56.400 -0.120 0.000 1.065 131 E CB 0.025 29.672 29.700 -0.088 0.000 1.047 131 E HN 0.129 nan 8.360 nan 0.000 0.470 132 M N -0.010 119.447 119.600 -0.238 0.000 2.152 132 M HA -0.363 4.118 4.480 0.000 0.000 0.251 132 M C 1.643 177.800 176.300 -0.239 0.000 1.080 132 M CA 2.421 57.514 55.300 -0.345 0.000 1.079 132 M CB -0.365 31.876 32.600 -0.597 0.000 1.317 132 M HN 0.093 nan 8.290 nan 0.000 0.404 133 R N 0.179 120.564 120.500 -0.191 0.000 2.055 133 R HA 0.051 4.391 4.340 0.000 0.000 0.228 133 R C 2.487 178.703 176.300 -0.141 0.000 1.143 133 R CA 1.619 57.615 56.100 -0.173 0.000 0.945 133 R CB -1.727 28.474 30.300 -0.166 0.000 0.841 133 R HN 0.476 nan 8.270 nan 0.000 0.429 134 G N 1.876 110.609 108.800 -0.112 0.000 2.484 134 G HA2 -0.286 3.674 3.960 0.000 0.000 0.215 134 G HA3 -0.286 3.674 3.960 0.000 0.000 0.215 134 G C 0.578 175.431 174.900 -0.079 0.000 1.219 134 G CA 0.780 45.831 45.100 -0.082 0.000 0.791 134 G HN 0.532 nan 8.290 nan 0.000 0.550 135 Q N -0.074 119.675 119.800 -0.086 0.000 3.159 135 Q HA 0.358 4.698 4.340 0.000 0.000 0.197 135 Q C 0.590 176.544 176.000 -0.076 0.000 1.171 135 Q CA 0.026 55.783 55.803 -0.077 0.000 1.232 135 Q CB -0.439 28.247 28.738 -0.087 0.000 1.363 135 Q HN 1.277 nan 8.270 nan 0.000 0.699 136 G N -0.359 108.405 108.800 -0.061 0.000 2.977 136 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 136 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 136 G C -0.723 174.158 174.900 -0.032 0.000 1.088 136 G CA -0.081 44.992 45.100 -0.045 0.000 0.845 136 G HN 0.720 nan 8.290 nan 0.000 0.565 137 T N 1.797 116.341 114.554 -0.016 0.000 2.863 137 T HA 0.552 4.902 4.350 0.000 0.000 0.285 137 T C 1.027 175.727 174.700 0.000 0.000 1.009 137 T CA -0.377 61.717 62.100 -0.011 0.000 0.989 137 T CB 1.130 69.994 68.868 -0.006 0.000 1.004 137 T HN 1.048 nan 8.240 nan 0.000 0.455 138 R N 2.312 122.811 120.500 -0.001 0.000 4.147 138 R HA -0.070 4.270 4.340 0.000 0.000 0.153 138 R C 0.572 176.900 176.300 0.045 0.000 1.702 138 R CA 0.583 56.695 56.100 0.020 0.000 1.241 138 R CB -0.836 29.471 30.300 0.011 0.000 1.210 138 R HN 0.533 nan 8.270 nan 0.000 0.648 139 K N 0.918 121.340 120.400 0.036 0.000 2.442 139 K HA -0.061 4.260 4.320 0.000 0.000 0.198 139 K C 1.033 177.653 176.600 0.034 0.000 1.044 139 K CA 0.565 56.874 56.287 0.037 0.000 0.948 139 K CB -0.062 32.461 32.500 0.039 0.000 0.762 139 K HN 0.563 nan 8.250 nan 0.000 0.472 140 I N 1.605 122.195 120.570 0.033 0.000 2.578 140 I HA -0.141 4.029 4.170 0.000 0.000 0.286 140 I C 0.834 176.979 176.117 0.045 0.000 1.126 140 I CA 0.860 62.135 61.300 -0.040 0.000 1.380 140 I CB 0.657 38.582 38.000 -0.125 0.000 1.408 140 I HN 0.014 nan 8.210 nan 0.000 0.532 141 T N 5.172 119.734 114.554 0.013 0.000 3.051 141 T HA 0.035 4.385 4.350 0.000 0.000 0.254 141 T C 0.827 175.580 174.700 0.089 0.000 0.916 141 T CA -0.112 62.043 62.100 0.090 0.000 0.894 141 T CB -0.256 68.657 68.868 0.076 0.000 1.251 141 T HN 0.777 nan 8.240 nan 0.000 0.517 142 N N 2.116 120.840 118.700 0.040 0.000 1.437 142 N HA -0.200 4.540 4.740 0.000 0.000 0.365 142 N C 1.235 176.832 175.510 0.145 0.000 1.215 142 N CA 0.073 53.171 53.050 0.080 0.000 0.804 142 N CB 0.310 38.843 38.487 0.077 0.000 1.029 142 N HN 0.421 nan 8.380 nan 0.000 0.526 143 R N 2.652 123.222 120.500 0.117 0.000 2.153 143 R HA -0.252 4.088 4.340 0.000 0.000 0.252 143 R C 1.359 177.743 176.300 0.141 0.000 1.158 143 R CA 1.977 58.147 56.100 0.117 0.000 0.975 143 R CB -0.270 30.080 30.300 0.084 0.000 0.871 143 R HN 0.678 nan 8.270 nan 0.000 0.450 144 N N 0.166 118.976 118.700 0.183 0.000 2.135 144 N HA -0.155 4.585 4.740 0.000 0.000 0.186 144 N C 1.609 177.188 175.510 0.114 0.000 1.027 144 N CA 1.064 54.245 53.050 0.218 0.000 0.849 144 N CB -0.424 38.355 38.487 0.488 0.000 1.002 144 N HN 0.137 nan 8.380 nan 0.000 0.425 145 F N 2.775 122.720 119.950 -0.008 0.000 2.102 145 F HA -0.109 4.418 4.527 0.000 0.000 0.298 145 F C 2.273 178.018 175.800 -0.092 0.000 1.105 145 F CA 1.167 59.075 58.000 -0.153 0.000 1.239 145 F CB -0.207 38.700 39.000 -0.156 0.000 0.991 145 F HN -0.036 nan 8.300 nan 0.000 0.474 146 I N -1.399 119.333 120.570 0.270 0.000 2.286 146 I HA -0.199 3.971 4.170 0.000 0.000 0.248 146 I C 2.504 178.695 176.117 0.124 0.000 1.115 146 I CA 1.481 62.951 61.300 0.284 0.000 1.392 146 I CB -1.378 36.822 38.000 0.335 0.000 1.065 146 I HN 0.265 nan 8.210 nan 0.000 0.418 147 S N 1.388 117.130 115.700 0.070 0.000 2.357 147 S HA -0.132 4.338 4.470 0.000 0.000 0.221 147 S C 2.150 176.736 174.600 -0.023 0.000 1.031 147 S CA 1.262 59.481 58.200 0.032 0.000 0.982 147 S CB -0.810 62.415 63.200 0.042 0.000 0.853 147 S HN 0.372 nan 8.310 nan 0.000 0.458 148 V N 1.036 120.879 119.914 -0.118 0.000 2.453 148 V HA 0.022 4.142 4.120 0.000 0.000 0.247 148 V C 2.351 178.356 176.094 -0.148 0.000 1.048 148 V CA 1.768 63.964 62.300 -0.174 0.000 1.049 148 V CB -0.413 31.184 31.823 -0.377 0.000 0.672 148 V HN 0.586 nan 8.190 nan 0.000 0.457 149 L N 0.208 121.286 121.223 -0.241 0.000 2.044 149 L HA -0.065 4.275 4.340 0.000 0.000 0.205 149 L C 2.467 179.365 176.870 0.047 0.000 1.075 149 L CA 2.086 56.840 54.840 -0.143 0.000 0.747 149 L CB -0.875 41.023 42.059 -0.269 0.000 0.903 149 L HN 0.328 nan 8.230 nan 0.000 0.435 150 E N -0.520 119.714 120.200 0.057 0.000 2.118 150 E HA -0.182 4.169 4.350 0.000 0.000 0.195 150 E C 2.174 178.797 176.600 0.037 0.000 0.992 150 E CA 1.484 57.926 56.400 0.069 0.000 0.804 150 E CB -0.084 29.653 29.700 0.062 0.000 0.741 150 E HN 0.548 nan 8.360 nan 0.000 0.458 151 S N 0.560 116.284 115.700 0.041 0.000 2.371 151 S HA -0.108 4.362 4.470 0.000 0.000 0.224 151 S C 1.567 176.222 174.600 0.091 0.000 1.029 151 S CA 0.525 58.751 58.200 0.043 0.000 0.978 151 S CB -0.296 62.929 63.200 0.042 0.000 0.833 151 S HN 0.259 nan 8.310 nan 0.000 0.466 152 F N 2.406 122.335 119.950 -0.036 0.000 2.161 152 F HA 0.035 4.562 4.527 0.000 0.000 0.300 152 F C 1.089 176.883 175.800 -0.009 0.000 1.089 152 F CA 1.093 59.080 58.000 -0.022 0.000 1.282 152 F CB -0.275 38.723 39.000 -0.003 0.000 1.010 152 F HN 0.082 nan 8.300 nan 0.000 0.485 153 L N -0.217 120.979 121.223 -0.045 0.000 2.851 153 L HA 0.331 4.671 4.340 0.000 0.000 0.237 153 L C 2.000 178.883 176.870 0.022 0.000 1.257 153 L CA 0.180 54.980 54.840 -0.066 0.000 1.061 153 L CB -1.027 41.079 42.059 0.078 0.000 1.372 153 L HN 0.102 nan 8.230 nan 0.000 0.493 154 A N 1.827 124.623 122.820 -0.040 0.000 1.859 154 A HA -0.123 4.197 4.320 0.000 0.000 0.217 154 A C 0.360 177.950 177.584 0.010 0.000 1.198 154 A CA 1.969 53.976 52.037 -0.050 0.000 0.629 154 A CB -1.473 17.498 19.000 -0.049 0.000 0.830 154 A HN 0.419 nan 8.150 nan 0.000 0.446 155 P HA 0.090 nan 4.420 nan 0.000 0.204 155 P C 1.166 178.619 177.300 0.256 0.000 1.214 155 P CA 0.708 63.881 63.100 0.122 0.000 0.902 155 P CB -0.499 31.216 31.700 0.026 0.000 0.733 156 M N 0.000 119.668 119.600 0.113 0.000 2.572 156 M HA 0.000 4.480 4.480 0.000 0.000 0.227 156 M CA 0.000 55.372 55.300 0.120 0.000 0.988 156 M CB 0.000 32.622 32.600 0.036 0.000 1.302 156 M HN 0.000 nan 8.290 nan 0.000 0.411