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_O 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 0.000 176.104 176.300 -0.327 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 G N 1.062 109.719 108.800 -0.238 0.000 2.594 2 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.297 2 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.297 2 G C -0.143 174.488 174.900 -0.449 0.000 1.273 2 G CA 0.219 45.166 45.100 -0.255 0.000 0.974 2 G HN 1.539 nan 8.290 nan 0.000 0.552 3 I N -1.573 118.719 120.570 -0.464 0.000 2.440 3 I HA 0.561 4.731 4.170 -0.000 0.000 0.294 3 I C 0.936 176.820 176.117 -0.389 0.000 0.995 3 I CA -0.884 60.152 61.300 -0.440 0.000 1.306 3 I CB 1.054 38.881 38.000 -0.288 0.000 1.407 3 I HN 0.638 nan 8.210 nan 0.000 0.501 4 Y N 3.009 123.183 120.300 -0.208 0.000 2.347 4 Y HA 0.053 4.603 4.550 -0.000 0.000 0.294 4 Y C 0.927 176.835 175.900 0.014 0.000 1.117 4 Y CA 0.102 58.117 58.100 -0.141 0.000 1.184 4 Y CB 0.531 38.953 38.460 -0.063 0.000 1.047 4 Y HN 0.829 nan 8.280 nan 0.000 0.546 5 S N -1.015 114.846 115.700 0.267 0.000 2.558 5 S HA 0.322 4.792 4.470 -0.000 0.000 0.277 5 S C -1.536 173.216 174.600 0.254 0.000 1.143 5 S CA -0.907 57.376 58.200 0.137 0.000 0.865 5 S CB 1.645 64.820 63.200 -0.043 0.000 1.102 5 S HN 0.082 nan 8.310 nan 0.000 0.454 6 F N 2.163 122.042 119.950 -0.118 0.000 2.469 6 F HA 0.821 5.347 4.527 -0.000 0.000 0.332 6 F C -1.398 174.323 175.800 -0.131 0.000 1.103 6 F CA -1.090 56.961 58.000 0.085 0.000 0.979 6 F CB 1.055 40.177 39.000 0.204 0.000 1.137 6 F HN 0.718 nan 8.300 nan 0.000 0.463 7 W N 8.159 129.205 121.300 -0.423 0.000 2.957 7 W HA 0.514 5.174 4.660 -0.000 0.000 0.336 7 W C -1.336 174.661 176.519 -0.869 0.000 1.087 7 W CA -0.905 56.082 57.345 -0.597 0.000 1.235 7 W CB 2.169 31.441 29.460 -0.314 0.000 1.399 7 W HN 0.286 nan 8.180 nan 0.000 0.480 8 I N 3.255 123.413 120.570 -0.687 0.000 2.493 8 I HA 0.435 4.605 4.170 -0.000 0.000 0.298 8 I C -0.933 174.802 176.117 -0.637 0.000 0.998 8 I CA -0.868 60.076 61.300 -0.593 0.000 1.137 8 I CB 1.479 39.255 38.000 -0.373 0.000 1.310 8 I HN 0.089 nan 8.210 nan 0.000 0.445 9 F N 3.248 123.051 119.950 -0.244 0.000 2.460 9 F HA 0.261 4.788 4.527 -0.000 0.000 0.341 9 F C 0.446 176.049 175.800 -0.328 0.000 1.130 9 F CA -0.750 57.083 58.000 -0.279 0.000 0.962 9 F CB 1.204 39.992 39.000 -0.354 0.000 1.171 9 F HN 0.424 nan 8.300 nan 0.000 0.436 10 D N 1.844 122.136 120.400 -0.180 0.000 2.261 10 D HA -0.085 4.555 4.640 -0.000 0.000 0.233 10 D C 1.152 177.296 176.300 -0.260 0.000 1.348 10 D CA 0.431 54.304 54.000 -0.212 0.000 0.886 10 D CB 0.740 41.416 40.800 -0.207 0.000 1.227 10 D HN 0.696 nan 8.370 nan 0.000 0.498 11 R N 0.241 120.563 120.500 -0.296 0.000 2.427 11 R HA 0.153 4.493 4.340 -0.000 0.000 0.262 11 R C 0.244 176.342 176.300 -0.338 0.000 0.943 11 R CA 0.069 56.030 56.100 -0.231 0.000 1.081 11 R CB 0.088 30.271 30.300 -0.194 0.000 1.166 11 R HN 0.312 nan 8.270 nan 0.000 0.534 12 H N -0.236 118.683 119.070 -0.251 0.000 2.674 12 H HA 0.263 4.819 4.556 -0.000 0.000 0.274 12 H C 0.112 175.208 175.328 -0.387 0.000 1.121 12 H CA -0.959 54.916 56.048 -0.288 0.000 1.132 12 H CB 0.415 29.994 29.762 -0.305 0.000 1.606 12 H HN 0.294 nan 8.280 nan 0.000 0.558 13 C N 0.696 119.698 119.300 -0.495 0.000 4.465 13 C HA -0.174 4.286 4.460 -0.000 0.000 0.274 13 C C 0.781 175.227 174.990 -0.907 0.000 1.337 13 C CA -0.083 58.335 59.018 -1.000 0.000 1.822 13 C CB -2.507 24.870 27.740 -0.605 0.000 1.357 13 C HN 0.550 nan 8.230 nan 0.000 0.753 14 N N -0.278 118.118 118.700 -0.506 0.000 2.492 14 N HA 0.516 5.256 4.740 -0.000 0.000 0.289 14 N C -0.304 175.088 175.510 -0.198 0.000 1.133 14 N CA 0.010 52.886 53.050 -0.290 0.000 0.961 14 N CB 1.564 39.960 38.487 -0.152 0.000 1.186 14 N HN 0.578 nan 8.380 nan 0.000 0.493 15 C N 4.223 123.452 119.300 -0.118 0.000 2.265 15 C HA 0.484 4.944 4.460 -0.000 0.000 0.332 15 C C 1.820 176.728 174.990 -0.136 0.000 1.248 15 C CA -0.555 58.371 59.018 -0.152 0.000 1.727 15 C CB -1.581 26.108 27.740 -0.086 0.000 2.348 15 C HN 0.726 nan 8.230 nan 0.000 0.519 16 I N 3.376 123.845 120.570 -0.168 0.000 2.729 16 I HA 0.243 4.413 4.170 -0.000 0.000 0.256 16 I C 0.054 176.207 176.117 0.060 0.000 1.115 16 I CA 0.677 61.945 61.300 -0.054 0.000 1.446 16 I CB 0.057 38.027 38.000 -0.049 0.000 1.176 16 I HN 0.475 nan 8.210 nan 0.000 0.446 17 F N 0.911 120.693 119.950 -0.280 0.000 2.569 17 F HA 0.371 4.898 4.527 -0.000 0.000 0.312 17 F C -1.033 174.531 175.800 -0.393 0.000 1.109 17 F CA -1.112 56.743 58.000 -0.242 0.000 0.919 17 F CB 1.265 40.192 39.000 -0.122 0.000 1.211 17 F HN -0.113 nan 8.300 nan 0.000 0.446 18 D N 3.471 123.338 120.400 -0.888 0.000 2.592 18 D HA 0.678 5.318 4.640 -0.000 0.000 0.259 18 D C -0.920 174.852 176.300 -0.879 0.000 1.144 18 D CA -0.531 52.904 54.000 -0.941 0.000 1.080 18 D CB 1.076 41.504 40.800 -0.620 0.000 1.225 18 D HN 0.267 nan 8.370 nan 0.000 0.619 19 R N 0.061 120.106 120.500 -0.758 0.000 4.287 19 R HA 0.141 4.480 4.340 -0.000 0.000 0.240 19 R C -1.205 174.914 176.300 -0.301 0.000 1.008 19 R CA -0.269 55.599 56.100 -0.386 0.000 1.248 19 R CB 1.097 31.329 30.300 -0.112 0.000 1.227 19 R HN 0.530 nan 8.270 nan 0.000 0.590 20 E N 1.259 121.402 120.200 -0.095 0.000 2.762 20 E HA 0.536 4.886 4.350 -0.000 0.000 0.193 20 E C -0.277 176.469 176.600 0.243 0.000 0.700 20 E CA -0.248 56.165 56.400 0.022 0.000 1.196 20 E CB 1.405 31.105 29.700 0.001 0.000 1.804 20 E HN 0.486 nan 8.360 nan 0.000 0.381 36 Q N 0.894 120.703 119.800 0.016 0.000 2.119 36 Q HA 0.063 4.403 4.340 -0.000 0.000 0.201 36 Q C 1.185 177.209 176.000 0.040 0.000 0.972 36 Q CA 1.316 57.133 55.803 0.023 0.000 0.847 36 Q CB -0.089 28.660 28.738 0.019 0.000 0.903 36 Q HN 0.270 nan 8.270 nan 0.000 0.433 37 N N 1.326 120.055 118.700 0.049 0.000 2.166 37 N HA -0.188 4.551 4.740 -0.000 0.000 0.186 37 N C 1.739 177.324 175.510 0.126 0.000 1.019 37 N CA 1.518 54.623 53.050 0.091 0.000 0.856 37 N CB -0.085 38.441 38.487 0.066 0.000 0.993 37 N HN 0.511 nan 8.380 nan 0.000 0.426 38 E N 1.792 122.040 120.200 0.080 0.000 2.118 38 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 38 E C 1.788 178.436 176.600 0.081 0.000 0.992 38 E CA 1.230 57.678 56.400 0.080 0.000 0.804 38 E CB -0.393 29.329 29.700 0.036 0.000 0.741 38 E HN 0.560 nan 8.360 nan 0.000 0.458 39 E N 1.523 121.759 120.200 0.059 0.000 2.106 39 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 39 E C 1.210 177.837 176.600 0.045 0.000 0.984 39 E CA 1.550 57.976 56.400 0.044 0.000 0.806 39 E CB -0.197 29.520 29.700 0.028 0.000 0.750 39 E HN 0.183 nan 8.360 nan 0.000 0.458 40 D N 1.193 121.628 120.400 0.057 0.000 2.149 40 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 40 D C 1.938 178.221 176.300 -0.029 0.000 0.990 40 D CA 1.764 55.778 54.000 0.023 0.000 0.839 40 D CB -0.237 40.600 40.800 0.063 0.000 0.948 40 D HN 0.405 nan 8.370 nan 0.000 0.460 41 A N 0.641 123.491 122.820 0.051 0.000 1.930 41 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 41 A C 1.966 179.640 177.584 0.150 0.000 1.175 41 A CA 1.262 53.333 52.037 0.057 0.000 0.627 41 A CB -0.299 18.850 19.000 0.247 0.000 0.815 41 A HN 0.126 nan 8.150 nan 0.000 0.443 42 K N -0.363 120.101 120.400 0.106 0.000 2.032 42 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 42 K C 1.906 178.537 176.600 0.052 0.000 1.048 42 K CA 1.676 58.020 56.287 0.094 0.000 0.927 42 K CB -0.542 31.988 32.500 0.050 0.000 0.712 42 K HN 0.592 nan 8.250 nan 0.000 0.441 43 L N -0.229 120.994 121.223 -0.001 0.000 2.072 43 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 43 L C 2.069 178.882 176.870 -0.094 0.000 1.079 43 L CA 1.387 56.203 54.840 -0.040 0.000 0.752 43 L CB -1.048 40.990 42.059 -0.035 0.000 0.906 43 L HN 0.042 nan 8.230 nan 0.000 0.436 44 L N -1.563 119.585 121.223 -0.126 0.000 2.079 44 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 44 L C 2.743 179.428 176.870 -0.309 0.000 1.081 44 L CA 1.353 56.070 54.840 -0.206 0.000 0.752 44 L CB -0.465 41.390 42.059 -0.339 0.000 0.896 44 L HN 0.478 nan 8.230 nan 0.000 0.433 45 Y N 0.451 120.465 120.300 -0.477 0.000 2.207 45 Y HA -0.152 4.398 4.550 -0.000 0.000 0.287 45 Y C 2.102 177.769 175.900 -0.388 0.000 1.156 45 Y CA 1.456 59.061 58.100 -0.826 0.000 1.182 45 Y CB -0.856 37.227 38.460 -0.628 0.000 0.979 45 Y HN 0.145 nan 8.280 nan 0.000 0.521 46 G N 0.314 108.856 108.800 -0.431 0.000 2.394 46 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.215 46 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.215 46 G C 1.762 176.543 174.900 -0.199 0.000 1.165 46 G CA 0.874 45.788 45.100 -0.310 0.000 0.784 46 G HN 0.533 nan 8.290 nan 0.000 0.535 47 M N 0.381 119.881 119.600 -0.168 0.000 2.108 47 M HA -0.019 4.461 4.480 -0.000 0.000 0.261 47 M C 2.107 178.341 176.300 -0.110 0.000 1.066 47 M CA 1.523 56.758 55.300 -0.109 0.000 1.107 47 M CB -0.149 32.405 32.600 -0.077 0.000 1.356 47 M HN 0.090 nan 8.290 nan 0.000 0.406 48 I N -0.191 120.298 120.570 -0.135 0.000 2.315 48 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 48 I C 2.403 178.516 176.117 -0.007 0.000 1.117 48 I CA 1.356 62.635 61.300 -0.036 0.000 1.404 48 I CB -1.762 36.256 38.000 0.030 0.000 1.071 48 I HN 0.376 nan 8.210 nan 0.000 0.419 49 F N 2.507 122.250 119.950 -0.344 0.000 2.113 49 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 49 F C 2.797 178.501 175.800 -0.161 0.000 1.103 49 F CA 1.611 59.427 58.000 -0.307 0.000 1.248 49 F CB -0.451 38.143 39.000 -0.677 0.000 0.999 49 F HN 0.129 nan 8.300 nan 0.000 0.475 50 S N 0.636 116.128 115.700 -0.347 0.000 2.355 50 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 50 S C 2.207 176.627 174.600 -0.300 0.000 1.031 50 S CA 1.452 59.422 58.200 -0.383 0.000 0.993 50 S CB -1.184 61.909 63.200 -0.179 0.000 0.859 50 S HN 0.456 nan 8.310 nan 0.000 0.453 51 L N 1.181 122.288 121.223 -0.192 0.000 2.093 51 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 51 L C 3.148 179.930 176.870 -0.147 0.000 1.085 51 L CA 1.330 56.087 54.840 -0.138 0.000 0.755 51 L CB -0.459 41.548 42.059 -0.087 0.000 0.904 51 L HN 0.365 nan 8.230 nan 0.000 0.435 52 R N -0.474 119.932 120.500 -0.157 0.000 2.073 52 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 52 R C 2.481 178.674 176.300 -0.178 0.000 1.134 52 R CA 1.924 57.944 56.100 -0.132 0.000 0.952 52 R CB -0.221 30.045 30.300 -0.057 0.000 0.850 52 R HN 0.146 nan 8.270 nan 0.000 0.433 53 S N 0.389 115.904 115.700 -0.308 0.000 2.387 53 S HA -0.062 4.408 4.470 -0.000 0.000 0.226 53 S C 1.905 176.395 174.600 -0.184 0.000 1.026 53 S CA 0.841 58.877 58.200 -0.274 0.000 0.972 53 S CB -0.177 62.762 63.200 -0.436 0.000 0.814 53 S HN 0.424 nan 8.310 nan 0.000 0.477 54 I N 0.903 121.361 120.570 -0.186 0.000 2.208 54 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 54 I C 2.041 178.101 176.117 -0.096 0.000 1.097 54 I CA 1.510 62.734 61.300 -0.127 0.000 1.363 54 I CB -0.338 37.592 38.000 -0.118 0.000 1.051 54 I HN 0.309 nan 8.210 nan 0.000 0.413 55 T N 0.400 114.896 114.554 -0.097 0.000 2.857 55 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 55 T C 1.770 176.431 174.700 -0.065 0.000 1.048 55 T CA 1.129 63.186 62.100 -0.072 0.000 1.139 55 T CB -0.131 68.697 68.868 -0.067 0.000 0.874 55 T HN 0.471 nan 8.240 nan 0.000 0.455 56 Q N 0.497 120.251 119.800 -0.076 0.000 2.050 56 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 56 Q C 2.455 178.427 176.000 -0.047 0.000 0.980 56 Q CA 0.893 56.661 55.803 -0.059 0.000 0.840 56 Q CB -0.085 28.617 28.738 -0.059 0.000 0.898 56 Q HN 0.189 nan 8.270 nan 0.000 0.424 57 K N 0.808 121.175 120.400 -0.054 0.000 2.103 57 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 57 K C 1.234 177.812 176.600 -0.036 0.000 1.052 57 K CA 0.441 56.703 56.287 -0.041 0.000 0.945 57 K CB -0.258 32.214 32.500 -0.046 0.000 0.722 57 K HN 0.111 nan 8.250 nan 0.000 0.443 58 L N 2.243 123.441 121.223 -0.041 0.000 2.930 58 L HA 0.042 4.382 4.340 -0.000 0.000 0.250 58 L C -0.340 176.512 176.870 -0.030 0.000 1.320 58 L CA 0.104 54.923 54.840 -0.035 0.000 1.163 58 L CB -1.089 40.946 42.059 -0.040 0.000 1.542 58 L HN 0.019 nan 8.230 nan 0.000 0.428 59 S N -0.825 114.859 115.700 -0.026 0.000 2.549 59 S HA 0.756 5.226 4.470 -0.000 0.000 0.280 59 S C -0.695 173.894 174.600 -0.017 0.000 1.109 59 S CA -0.992 57.195 58.200 -0.022 0.000 0.905 59 S CB 1.876 65.062 63.200 -0.024 0.000 1.081 59 S HN 0.270 nan 8.310 nan 0.000 0.477 60 K N 1.304 121.695 120.400 -0.014 0.000 2.413 60 K HA 0.813 5.133 4.320 -0.000 0.000 0.257 60 K C 0.163 176.758 176.600 -0.009 0.000 0.946 60 K CA -0.363 55.917 56.287 -0.011 0.000 0.823 60 K CB 1.696 34.190 32.500 -0.010 0.000 1.109 60 K HN 1.192 nan 8.250 nan 0.000 0.427 61 G N 0.003 108.799 108.800 -0.007 0.000 2.320 61 G HA2 -0.063 3.896 3.960 -0.000 0.000 0.274 61 G HA3 -0.063 3.896 3.960 -0.000 0.000 0.274 61 G C -0.611 174.287 174.900 -0.004 0.000 1.324 61 G CA -0.355 44.742 45.100 -0.005 0.000 0.957 61 G HN 0.332 nan 8.290 nan 0.000 0.481 62 S N -1.313 114.386 115.700 -0.002 0.000 2.603 62 S HA 0.342 4.812 4.470 -0.000 0.000 0.232 62 S C 1.791 176.392 174.600 0.000 0.000 1.016 62 S CA 1.167 59.367 58.200 -0.000 0.000 0.976 62 S CB 0.222 63.423 63.200 0.002 0.000 0.921 62 S HN 0.842 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 0.230 4.350 4.120 -0.000 0.000 0.243 63 V C 0.226 176.317 176.094 -0.005 0.000 1.039 63 V CA 0.459 62.758 62.300 -0.002 0.000 1.053 63 V CB -0.485 31.336 31.823 -0.003 0.000 0.695 63 V HN 0.396 nan 8.190 nan 0.000 0.463 64 K N 1.450 121.845 120.400 -0.009 0.000 4.215 64 K HA -0.154 4.166 4.320 -0.000 0.000 0.318 64 K C -0.181 176.406 176.600 -0.021 0.000 1.077 64 K CA 0.340 56.618 56.287 -0.014 0.000 0.979 64 K CB -1.904 30.589 32.500 -0.011 0.000 1.497 64 K HN 0.617 nan 8.250 nan 0.000 0.436 65 N N 1.708 120.395 118.700 -0.022 0.000 2.237 65 N HA -0.066 4.673 4.740 -0.000 0.000 0.245 65 N C -0.527 174.960 175.510 -0.037 0.000 1.239 65 N CA 1.018 54.052 53.050 -0.025 0.000 0.842 65 N CB 0.497 38.969 38.487 -0.025 0.000 1.089 65 N HN 0.218 nan 8.380 nan 0.000 0.454 66 D N 0.598 120.976 120.400 -0.036 0.000 2.547 66 D HA 0.295 4.935 4.640 -0.000 0.000 0.231 66 D C -0.494 175.783 176.300 -0.038 0.000 1.099 66 D CA -0.480 53.488 54.000 -0.054 0.000 0.901 66 D CB 0.951 41.713 40.800 -0.063 0.000 1.478 66 D HN 0.416 nan 8.370 nan 0.000 0.471 67 I N 0.389 120.930 120.570 -0.049 0.000 2.691 67 I HA 0.131 4.301 4.170 -0.000 0.000 0.288 67 I C 1.678 177.802 176.117 0.012 0.000 1.143 67 I CA 0.135 61.421 61.300 -0.024 0.000 1.364 67 I CB -0.395 37.591 38.000 -0.024 0.000 1.435 67 I HN 0.301 nan 8.210 nan 0.000 0.551 68 R N 3.500 124.010 120.500 0.016 0.000 2.072 68 R HA 0.086 4.426 4.340 -0.000 0.000 0.221 68 R C 0.810 177.149 176.300 0.065 0.000 1.166 68 R CA 1.174 57.299 56.100 0.041 0.000 0.917 68 R CB 0.064 30.378 30.300 0.023 0.000 0.815 68 R HN 0.742 nan 8.270 nan 0.000 0.444 69 S N -0.742 114.978 115.700 0.033 0.000 2.566 69 S HA 0.555 5.025 4.470 -0.000 0.000 0.298 69 S C -0.827 173.748 174.600 -0.042 0.000 1.083 69 S CA -0.836 57.362 58.200 -0.005 0.000 0.978 69 S CB 1.311 64.495 63.200 -0.027 0.000 1.073 69 S HN 0.219 nan 8.310 nan 0.000 0.491 70 I N 2.805 123.328 120.570 -0.079 0.000 2.466 70 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 70 I C -0.568 175.482 176.117 -0.113 0.000 1.026 70 I CA -0.237 61.022 61.300 -0.069 0.000 1.078 70 I CB 2.316 40.294 38.000 -0.037 0.000 1.249 70 I HN 0.543 nan 8.210 nan 0.000 0.429 71 S N 3.251 118.905 115.700 -0.077 0.000 2.532 71 S HA 0.690 5.160 4.470 -0.000 0.000 0.301 71 S C -0.310 174.232 174.600 -0.097 0.000 1.083 71 S CA -0.592 57.598 58.200 -0.017 0.000 1.025 71 S CB 2.303 65.619 63.200 0.192 0.000 1.056 71 S HN 0.613 nan 8.310 nan 0.000 0.494 72 T N 0.333 114.770 114.554 -0.194 0.000 2.724 72 T HA 0.570 4.920 4.350 -0.000 0.000 0.274 72 T C 1.478 176.033 174.700 -0.241 0.000 0.984 72 T CA 0.055 61.972 62.100 -0.305 0.000 1.024 72 T CB 0.898 69.362 68.868 -0.672 0.000 1.320 72 T HN 0.650 nan 8.240 nan 0.000 0.555 73 G N 0.587 109.271 108.800 -0.195 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 1.009 175.794 174.900 -0.192 0.000 1.146 73 G CA 0.758 45.748 45.100 -0.183 0.000 0.769 73 G HN 0.469 nan 8.290 nan 0.000 0.547 74 K N -0.907 119.464 120.400 -0.049 0.000 2.501 74 K HA 0.265 4.585 4.320 -0.000 0.000 0.204 74 K C -0.556 176.258 176.600 0.356 0.000 1.067 74 K CA -0.349 55.997 56.287 0.098 0.000 1.060 74 K CB 0.839 33.441 32.500 0.169 0.000 0.873 74 K HN 0.623 nan 8.250 nan 0.000 0.540 75 Y N -1.850 118.596 120.300 0.244 0.000 2.930 75 Y HA 0.600 5.150 4.550 -0.000 0.000 0.336 75 Y C -1.709 174.388 175.900 0.328 0.000 1.416 75 Y CA -1.573 56.723 58.100 0.328 0.000 1.091 75 Y CB 0.971 39.579 38.460 0.247 0.000 1.631 75 Y HN -0.146 nan 8.280 nan 0.000 0.436 76 R N 0.680 121.356 120.500 0.293 0.000 2.629 76 R HA 0.628 4.968 4.340 -0.000 0.000 0.266 76 R C -2.003 174.281 176.300 -0.026 0.000 1.051 76 R CA -0.615 55.442 56.100 -0.072 0.000 0.895 76 R CB 2.411 32.431 30.300 -0.467 0.000 1.246 76 R HN 1.161 nan 8.270 nan 0.000 0.459 77 V N 1.250 121.120 119.914 -0.073 0.000 2.260 77 V HA 0.447 4.567 4.120 -0.000 0.000 0.262 77 V C -0.135 175.976 176.094 0.028 0.000 1.163 77 V CA -0.718 61.622 62.300 0.067 0.000 1.194 77 V CB 0.200 32.127 31.823 0.172 0.000 1.339 77 V HN 0.707 nan 8.190 nan 0.000 0.492 78 H N 1.703 120.847 119.070 0.124 0.000 3.125 78 H HA 0.176 4.732 4.556 -0.000 0.000 0.310 78 H C 0.388 175.857 175.328 0.234 0.000 0.980 78 H CA 0.813 56.949 56.048 0.147 0.000 1.422 78 H CB 0.669 30.526 29.762 0.157 0.000 1.432 78 H HN 0.592 nan 8.280 nan 0.000 0.577 79 T N 3.525 118.265 114.554 0.311 0.000 2.940 79 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 79 T C -0.638 174.293 174.700 0.386 0.000 1.033 79 T CA -0.685 61.615 62.100 0.334 0.000 1.033 79 T CB 1.636 70.635 68.868 0.218 0.000 1.079 79 T HN 0.648 nan 8.240 nan 0.000 0.496 80 Y N 0.788 121.218 120.300 0.216 0.000 2.274 80 Y HA 0.432 4.982 4.550 -0.000 0.000 0.323 80 Y C -1.251 174.707 175.900 0.097 0.000 1.171 80 Y CA -1.044 57.144 58.100 0.147 0.000 1.163 80 Y CB 0.610 39.188 38.460 0.198 0.000 1.183 80 Y HN 0.660 nan 8.280 nan 0.000 0.424 81 C N 3.366 122.669 119.300 0.006 0.000 2.391 81 C HA 0.599 5.059 4.460 -0.000 0.000 0.339 81 C C 0.498 175.246 174.990 -0.403 0.000 1.205 81 C CA -0.271 58.542 59.018 -0.342 0.000 1.937 81 C CB 1.540 28.924 27.740 -0.594 0.000 2.341 81 C HN 0.833 nan 8.230 nan 0.000 0.516 82 T N 1.315 115.628 114.554 -0.403 0.000 2.849 82 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 82 T C 0.927 175.522 174.700 -0.175 0.000 1.004 82 T CA -0.130 61.790 62.100 -0.301 0.000 1.021 82 T CB 1.165 69.904 68.868 -0.215 0.000 1.013 82 T HN 0.829 nan 8.240 nan 0.000 0.527 83 A N 0.651 123.423 122.820 -0.079 0.000 2.267 83 A HA 0.187 4.507 4.320 -0.000 0.000 0.213 83 A C 2.055 179.646 177.584 0.012 0.000 1.192 83 A CA 0.461 52.481 52.037 -0.028 0.000 0.851 83 A CB -0.307 18.697 19.000 0.007 0.000 0.881 83 A HN 0.735 nan 8.150 nan 0.000 0.494 84 S N -1.695 114.018 115.700 0.022 0.000 2.511 84 S HA 0.427 4.897 4.470 -0.000 0.000 0.214 84 S C 1.028 175.665 174.600 0.062 0.000 0.997 84 S CA 0.772 59.005 58.200 0.055 0.000 0.908 84 S CB -0.089 63.162 63.200 0.085 0.000 0.803 84 S HN 1.871 nan 8.310 nan 0.000 0.504 85 G N 1.049 109.881 108.800 0.054 0.000 2.956 85 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.263 85 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.263 85 G C -0.995 174.068 174.900 0.272 0.000 1.090 85 G CA -0.339 44.885 45.100 0.206 0.000 1.185 85 G HN 0.487 nan 8.290 nan 0.000 0.566 86 L N 1.084 122.404 121.223 0.163 0.000 2.518 86 L HA 0.427 4.767 4.340 -0.000 0.000 0.262 86 L C 0.211 177.125 176.870 0.073 0.000 0.982 86 L CA -0.879 54.001 54.840 0.067 0.000 0.873 86 L CB 1.012 42.955 42.059 -0.193 0.000 1.198 86 L HN 0.463 nan 8.230 nan 0.000 0.427 87 W N 3.517 124.718 121.300 -0.166 0.000 2.419 87 W HA 0.268 4.928 4.660 -0.000 0.000 0.312 87 W C -0.489 175.972 176.519 -0.096 0.000 1.323 87 W CA -0.380 56.964 57.345 -0.001 0.000 1.293 87 W CB 0.753 30.325 29.460 0.186 0.000 1.324 87 W HN 0.346 nan 8.180 nan 0.000 0.512 88 F N 3.097 123.267 119.950 0.366 0.000 2.334 88 F HA 0.327 4.854 4.527 -0.000 0.000 0.367 88 F C 0.309 176.431 175.800 0.536 0.000 1.115 88 F CA -0.412 57.849 58.000 0.434 0.000 1.116 88 F CB 0.724 39.986 39.000 0.437 0.000 1.230 88 F HN -0.112 nan 8.300 nan 0.000 0.484 89 V N 5.578 125.876 119.914 0.641 0.000 2.630 89 V HA 0.684 4.804 4.120 -0.000 0.000 0.305 89 V C -1.229 175.295 176.094 0.715 0.000 1.046 89 V CA -0.711 61.978 62.300 0.647 0.000 0.934 89 V CB 2.090 34.319 31.823 0.677 0.000 1.003 89 V HN 0.516 nan 8.190 nan 0.000 0.451 90 L N 6.306 127.896 121.223 0.612 0.000 2.526 90 L HA 0.584 4.924 4.340 -0.000 0.000 0.263 90 L C -1.534 175.566 176.870 0.384 0.000 0.943 90 L CA -0.229 54.945 54.840 0.557 0.000 0.859 90 L CB 2.101 44.438 42.059 0.464 0.000 1.313 90 L HN 0.528 nan 8.230 nan 0.000 0.406 91 L N 4.459 125.901 121.223 0.365 0.000 2.262 91 L HA 0.560 4.899 4.340 -0.000 0.000 0.288 91 L C 0.870 177.782 176.870 0.069 0.000 1.035 91 L CA -0.436 54.569 54.840 0.274 0.000 0.820 91 L CB 1.298 43.560 42.059 0.338 0.000 1.204 91 L HN 0.882 nan 8.230 nan 0.000 0.424 92 S N 1.665 117.344 115.700 -0.035 0.000 2.484 92 S HA 0.125 4.595 4.470 -0.000 0.000 0.256 92 S C 0.401 174.736 174.600 -0.441 0.000 1.223 92 S CA 0.275 58.322 58.200 -0.254 0.000 1.002 92 S CB 0.757 63.934 63.200 -0.039 0.000 1.043 92 S HN 0.822 nan 8.310 nan 0.000 0.517 93 D N -1.995 118.180 120.400 -0.375 0.000 2.740 93 D HA 0.081 4.721 4.640 -0.000 0.000 0.305 93 D C -0.475 175.871 176.300 0.076 0.000 1.583 93 D CA -0.496 53.279 54.000 -0.375 0.000 0.790 93 D CB -1.159 39.169 40.800 -0.785 0.000 1.187 93 D HN 0.417 nan 8.370 nan 0.000 0.447 94 F N 0.629 120.566 119.950 -0.021 0.000 2.667 94 F HA -0.274 4.252 4.527 -0.000 0.000 0.250 94 F C 1.020 176.837 175.800 0.029 0.000 1.029 94 F CA 1.035 59.056 58.000 0.034 0.000 0.944 94 F CB -0.713 38.301 39.000 0.024 0.000 0.994 94 F HN 0.208 nan 8.300 nan 0.000 0.842 95 K N -0.206 120.257 120.400 0.104 0.000 2.755 95 K HA 0.187 4.507 4.320 -0.000 0.000 0.214 95 K C 0.600 177.220 176.600 0.034 0.000 1.572 95 K CA -0.169 56.164 56.287 0.077 0.000 1.020 95 K CB 0.301 32.827 32.500 0.042 0.000 1.905 95 K HN 0.358 nan 8.250 nan 0.000 0.467 96 Q N 1.391 121.212 119.800 0.035 0.000 2.318 96 Q HA 0.088 4.428 4.340 -0.000 0.000 0.222 96 Q C -0.511 175.431 176.000 -0.098 0.000 1.003 96 Q CA -0.349 55.395 55.803 -0.097 0.000 0.936 96 Q CB 1.198 29.741 28.738 -0.324 0.000 1.204 96 Q HN 0.208 nan 8.270 nan 0.000 0.524 97 Q N -0.234 119.437 119.800 -0.215 0.000 2.527 97 Q HA 0.209 4.549 4.340 -0.000 0.000 0.189 97 Q C -0.328 175.529 176.000 -0.238 0.000 1.116 97 Q CA -0.368 55.342 55.803 -0.156 0.000 1.169 97 Q CB 0.045 28.690 28.738 -0.154 0.000 1.211 97 Q HN 0.594 nan 8.270 nan 0.000 0.649 98 S N -0.191 115.439 115.700 -0.117 0.000 2.555 98 S HA -0.044 4.426 4.470 -0.000 0.000 0.293 98 S C -0.424 174.022 174.600 -0.257 0.000 1.248 98 S CA -0.445 57.688 58.200 -0.113 0.000 1.096 98 S CB -0.312 62.917 63.200 0.048 0.000 0.881 98 S HN 0.515 nan 8.310 nan 0.000 0.498 99 Y N 3.069 123.014 120.300 -0.591 0.000 2.685 99 Y HA 0.083 4.633 4.550 -0.000 0.000 0.365 99 Y C 2.282 178.112 175.900 -0.117 0.000 1.113 99 Y CA -0.078 57.840 58.100 -0.304 0.000 1.470 99 Y CB -1.697 36.589 38.460 -0.290 0.000 1.361 99 Y HN 0.940 nan 8.280 nan 0.000 0.490 100 T N -3.892 110.663 114.554 0.002 0.000 2.788 100 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 100 T C 1.793 176.448 174.700 -0.076 0.000 1.044 100 T CA 1.508 63.586 62.100 -0.037 0.000 1.139 100 T CB -0.034 68.771 68.868 -0.106 0.000 0.867 100 T HN 0.384 nan 8.240 nan 0.000 0.454 101 Q N 0.294 120.061 119.800 -0.056 0.000 2.083 101 Q HA 0.024 4.364 4.340 -0.000 0.000 0.198 101 Q C 2.538 178.595 176.000 0.095 0.000 0.969 101 Q CA 1.217 57.011 55.803 -0.016 0.000 0.838 101 Q CB -0.302 28.412 28.738 -0.040 0.000 0.900 101 Q HN 0.425 nan 8.270 nan 0.000 0.436 102 V N 0.460 120.439 119.914 0.108 0.000 2.295 102 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 102 V C 2.099 178.376 176.094 0.305 0.000 1.049 102 V CA 1.476 63.922 62.300 0.244 0.000 1.024 102 V CB -0.410 31.511 31.823 0.163 0.000 0.648 102 V HN 0.329 nan 8.190 nan 0.000 0.447 103 L N -0.503 120.867 121.223 0.244 0.000 2.027 103 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 103 L C 2.598 179.614 176.870 0.242 0.000 1.074 103 L CA 2.092 57.096 54.840 0.274 0.000 0.745 103 L CB -0.628 41.676 42.059 0.408 0.000 0.898 103 L HN 0.370 nan 8.230 nan 0.000 0.433 104 Q N -1.632 118.321 119.800 0.256 0.000 2.061 104 Q HA -0.301 4.039 4.340 -0.000 0.000 0.204 104 Q C 2.318 178.430 176.000 0.186 0.000 0.984 104 Q CA 2.218 58.216 55.803 0.325 0.000 0.846 104 Q CB -0.379 28.407 28.738 0.080 0.000 0.902 104 Q HN 0.625 nan 8.270 nan 0.000 0.421 105 Y N 0.456 120.743 120.300 -0.021 0.000 2.224 105 Y HA -0.189 4.361 4.550 -0.000 0.000 0.289 105 Y C 1.867 177.621 175.900 -0.244 0.000 1.146 105 Y CA 1.487 59.471 58.100 -0.193 0.000 1.182 105 Y CB -0.117 38.262 38.460 -0.135 0.000 0.983 105 Y HN 0.106 nan 8.280 nan 0.000 0.524 106 I N -0.379 120.200 120.570 0.015 0.000 2.163 106 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 106 I C 2.306 178.293 176.117 -0.217 0.000 1.085 106 I CA 2.021 63.226 61.300 -0.158 0.000 1.347 106 I CB -0.531 37.437 38.000 -0.054 0.000 1.044 106 I HN 0.406 nan 8.210 nan 0.000 0.408 107 Y N 1.741 121.760 120.300 -0.468 0.000 2.163 107 Y HA -0.264 4.286 4.550 -0.000 0.000 0.288 107 Y C 2.780 178.582 175.900 -0.164 0.000 1.136 107 Y CA 1.828 59.633 58.100 -0.492 0.000 1.147 107 Y CB -0.467 37.383 38.460 -1.016 0.000 0.987 107 Y HN 0.210 nan 8.280 nan 0.000 0.509 108 S N -0.890 114.638 115.700 -0.286 0.000 2.357 108 S HA -0.197 4.273 4.470 -0.000 0.000 0.221 108 S C 1.732 176.148 174.600 -0.306 0.000 1.031 108 S CA 1.502 59.457 58.200 -0.408 0.000 0.982 108 S CB -1.142 61.893 63.200 -0.275 0.000 0.853 108 S HN 0.734 nan 8.310 nan 0.000 0.458 109 H N 1.115 119.850 119.070 -0.558 0.000 2.333 109 H HA 0.187 4.743 4.556 -0.000 0.000 0.302 109 H C 2.145 177.232 175.328 -0.403 0.000 1.075 109 H CA 1.381 57.085 56.048 -0.574 0.000 1.348 109 H CB -0.108 29.043 29.762 -1.018 0.000 1.393 109 H HN 0.308 nan 8.280 nan 0.000 0.509 110 I N -0.149 120.188 120.570 -0.388 0.000 2.233 110 I HA -0.272 3.897 4.170 -0.000 0.000 0.243 110 I C 2.208 178.330 176.117 0.008 0.000 1.093 110 I CA 1.244 62.304 61.300 -0.400 0.000 1.380 110 I CB -0.314 37.280 38.000 -0.676 0.000 1.067 110 I HN 0.258 nan 8.210 nan 0.000 0.413 111 Y N 1.411 121.776 120.300 0.109 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 0.168 0.000 1.129 111 Y CA 1.557 59.867 58.100 0.350 0.000 1.144 111 Y CB -0.033 38.651 38.460 0.373 0.000 0.995 111 Y HN -0.177 nan 8.280 nan 0.000 0.513 112 V N 0.729 120.753 119.914 0.183 0.000 2.323 112 V HA -0.277 3.843 4.120 -0.000 0.000 0.244 112 V C 2.014 178.138 176.094 0.050 0.000 1.041 112 V CA 2.314 64.673 62.300 0.098 0.000 1.025 112 V CB -0.566 31.257 31.823 0.000 0.000 0.656 112 V HN 0.340 nan 8.190 nan 0.000 0.451 113 K N -0.705 119.761 120.400 0.110 0.000 2.031 113 K HA -0.124 4.195 4.320 -0.000 0.000 0.205 113 K C 2.205 178.784 176.600 -0.035 0.000 1.049 113 K CA 1.683 57.988 56.287 0.030 0.000 0.939 113 K CB -0.410 32.092 32.500 0.003 0.000 0.717 113 K HN 0.427 nan 8.250 nan 0.000 0.438 114 Y N 1.076 121.348 120.300 -0.046 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 -0.107 0.000 1.129 114 Y CA 0.409 58.492 58.100 -0.029 0.000 1.144 114 Y CB -0.875 37.636 38.460 0.085 0.000 0.995 114 Y HN -0.222 nan 8.280 nan 0.000 0.513 115 V N -0.507 119.374 119.914 -0.055 0.000 2.323 115 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 115 V C 1.172 177.109 176.094 -0.261 0.000 1.041 115 V CA 1.936 64.024 62.300 -0.354 0.000 1.025 115 V CB -0.730 30.481 31.823 -1.019 0.000 0.656 115 V HN 0.484 nan 8.190 nan 0.000 0.451 116 S N -1.563 114.028 115.700 -0.181 0.000 2.794 116 S HA 0.363 4.833 4.470 -0.000 0.000 0.244 116 S C 0.337 174.908 174.600 -0.049 0.000 1.045 116 S CA -0.524 57.638 58.200 -0.065 0.000 1.114 116 S CB 0.016 63.286 63.200 0.116 0.000 1.085 116 S HN 0.431 nan 8.310 nan 0.000 0.488 117 N N 2.278 120.928 118.700 -0.083 0.000 2.166 117 N HA 0.072 4.812 4.740 -0.000 0.000 0.222 117 N C -0.664 174.786 175.510 -0.100 0.000 1.282 117 N CA 0.164 53.167 53.050 -0.077 0.000 0.890 117 N CB 0.523 38.967 38.487 -0.072 0.000 1.114 117 N HN 0.695 nan 8.380 nan 0.000 0.494 118 N N 2.697 121.327 118.700 -0.116 0.000 2.678 118 N HA 0.081 4.821 4.740 -0.000 0.000 0.231 118 N C 0.647 176.081 175.510 -0.126 0.000 1.038 118 N CA -0.266 52.715 53.050 -0.115 0.000 0.932 118 N CB 0.393 38.811 38.487 -0.114 0.000 1.176 118 N HN 0.131 nan 8.380 nan 0.000 0.511 119 L N -0.397 120.750 121.223 -0.127 0.000 2.762 119 L HA 0.146 4.486 4.340 -0.000 0.000 0.250 119 L C 1.084 177.879 176.870 -0.125 0.000 1.160 119 L CA 0.055 54.803 54.840 -0.154 0.000 0.951 119 L CB -0.466 41.507 42.059 -0.144 0.000 1.148 119 L HN 0.338 nan 8.230 nan 0.000 0.424 120 L N 0.027 121.188 121.223 -0.103 0.000 2.307 120 L HA 0.077 4.417 4.340 -0.000 0.000 0.211 120 L C 0.608 177.434 176.870 -0.074 0.000 1.099 120 L CA 0.456 55.248 54.840 -0.079 0.000 0.816 120 L CB 0.153 42.173 42.059 -0.064 0.000 0.952 120 L HN 0.507 nan 8.230 nan 0.000 0.455 121 S N 0.030 115.679 115.700 -0.086 0.000 2.395 121 S HA 0.407 4.877 4.470 -0.000 0.000 0.207 121 S C -2.274 172.269 174.600 -0.094 0.000 1.454 121 S CA -1.355 56.803 58.200 -0.069 0.000 1.211 121 S CB 0.469 63.640 63.200 -0.047 0.000 1.093 121 S HN -0.026 nan 8.310 nan 0.000 0.472 122 P HA -0.122 nan 4.420 nan 0.000 0.272 122 P C -0.538 176.746 177.300 -0.027 0.000 1.194 122 P CA 0.058 63.049 63.100 -0.182 0.000 0.777 122 P CB 0.047 31.695 31.700 -0.086 0.000 0.814 123 Y N -1.185 119.121 120.300 0.009 0.000 2.442 123 Y HA 0.125 4.675 4.550 -0.000 0.000 0.330 123 Y C 1.222 177.203 175.900 0.135 0.000 1.129 123 Y CA -1.579 56.550 58.100 0.049 0.000 1.365 123 Y CB -1.034 37.473 38.460 0.078 0.000 1.233 123 Y HN 0.274 nan 8.280 nan 0.000 0.529 124 D N 2.401 122.973 120.400 0.286 0.000 2.434 124 D HA -0.285 4.355 4.640 -0.000 0.000 0.215 124 D C 1.424 177.873 176.300 0.248 0.000 0.981 124 D CA 0.963 55.085 54.000 0.203 0.000 0.995 124 D CB -0.348 40.518 40.800 0.110 0.000 0.854 124 D HN 0.690 nan 8.370 nan 0.000 0.490 125 F N 0.943 120.960 119.950 0.112 0.000 2.673 125 F HA -0.369 4.158 4.527 -0.000 0.000 0.298 125 F C 1.322 177.247 175.800 0.208 0.000 1.297 125 F CA 2.209 60.264 58.000 0.092 0.000 1.380 125 F CB -0.737 38.323 39.000 0.099 0.000 0.826 125 F HN 0.139 nan 8.300 nan 0.000 0.602 126 A N -1.806 121.099 122.820 0.142 0.000 2.806 126 A HA 0.561 4.880 4.320 -0.000 0.000 0.310 126 A C -0.440 177.159 177.584 0.024 0.000 1.169 126 A CA -0.084 51.920 52.037 -0.055 0.000 0.621 126 A CB 0.334 19.095 19.000 -0.398 0.000 1.412 126 A HN 0.301 nan 8.150 nan 0.000 0.576 127 E N 0.964 121.138 120.200 -0.044 0.000 2.815 127 E HA 0.245 4.595 4.350 -0.000 0.000 0.211 127 E C -0.009 176.578 176.600 -0.020 0.000 1.004 127 E CA -0.437 55.959 56.400 -0.007 0.000 1.173 127 E CB 0.174 29.862 29.700 -0.020 0.000 1.163 127 E HN 0.533 nan 8.360 nan 0.000 0.449 128 N N 0.752 119.440 118.700 -0.021 0.000 2.880 128 N HA -0.258 4.482 4.740 -0.000 0.000 0.226 128 N C -0.320 175.147 175.510 -0.071 0.000 0.813 128 N CA 1.467 54.505 53.050 -0.020 0.000 1.196 128 N CB -0.563 37.937 38.487 0.021 0.000 0.976 128 N HN 0.444 nan 8.380 nan 0.000 0.621 129 E N 1.392 121.546 120.200 -0.078 0.000 2.608 129 E HA -0.042 4.308 4.350 -0.000 0.000 0.259 129 E C 0.416 176.941 176.600 -0.125 0.000 0.951 129 E CA 0.133 56.482 56.400 -0.085 0.000 0.945 129 E CB 0.139 29.792 29.700 -0.078 0.000 0.916 129 E HN 0.218 nan 8.360 nan 0.000 0.477 130 N N 3.035 121.675 118.700 -0.101 0.000 2.482 130 N HA -0.075 4.665 4.740 -0.000 0.000 0.220 130 N C 0.230 175.669 175.510 -0.117 0.000 1.255 130 N CA 0.398 53.380 53.050 -0.114 0.000 0.850 130 N CB 0.240 38.681 38.487 -0.076 0.000 1.127 130 N HN 0.410 nan 8.380 nan 0.000 0.475 131 E N 0.067 120.188 120.200 -0.132 0.000 2.734 131 E HA 0.217 4.567 4.350 -0.000 0.000 0.211 131 E C 1.311 177.814 176.600 -0.161 0.000 0.991 131 E CA -0.110 56.218 56.400 -0.120 0.000 1.065 131 E CB 0.021 29.668 29.700 -0.088 0.000 1.047 131 E HN 0.130 nan 8.360 nan 0.000 0.470 132 M N -0.017 119.440 119.600 -0.238 0.000 2.152 132 M HA -0.363 4.117 4.480 -0.000 0.000 0.251 132 M C 1.638 177.795 176.300 -0.238 0.000 1.080 132 M CA 2.411 57.505 55.300 -0.344 0.000 1.079 132 M CB -0.364 31.881 32.600 -0.592 0.000 1.317 132 M HN 0.094 nan 8.290 nan 0.000 0.404 133 R N 0.173 120.558 120.500 -0.191 0.000 2.055 133 R HA 0.052 4.391 4.340 -0.000 0.000 0.228 133 R C 2.488 178.703 176.300 -0.141 0.000 1.143 133 R CA 1.618 57.613 56.100 -0.174 0.000 0.945 133 R CB -1.723 28.477 30.300 -0.167 0.000 0.841 133 R HN 0.476 nan 8.270 nan 0.000 0.429 134 G N 1.880 110.613 108.800 -0.112 0.000 2.484 134 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.215 134 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.215 134 G C 0.579 175.432 174.900 -0.079 0.000 1.219 134 G CA 0.774 45.824 45.100 -0.083 0.000 0.791 134 G HN 0.530 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 0.360 4.700 4.340 -0.000 0.000 0.197 135 Q C 0.592 176.547 176.000 -0.075 0.000 1.171 135 Q CA 0.018 55.776 55.803 -0.076 0.000 1.232 135 Q CB -0.439 28.247 28.738 -0.087 0.000 1.363 135 Q HN 1.266 nan 8.270 nan 0.000 0.699 136 G N -0.375 108.389 108.800 -0.060 0.000 2.977 136 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 136 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 136 G C -0.726 174.155 174.900 -0.032 0.000 1.088 136 G CA -0.080 44.993 45.100 -0.044 0.000 0.845 136 G HN 0.721 nan 8.290 nan 0.000 0.565 137 T N 1.773 116.317 114.554 -0.016 0.000 2.863 137 T HA 0.552 4.902 4.350 -0.000 0.000 0.285 137 T C 1.025 175.725 174.700 0.001 0.000 1.009 137 T CA -0.376 61.718 62.100 -0.010 0.000 0.989 137 T CB 1.135 69.999 68.868 -0.005 0.000 1.004 137 T HN 1.048 nan 8.240 nan 0.000 0.455 138 R N 2.297 122.797 120.500 0.001 0.000 4.147 138 R HA -0.069 4.271 4.340 -0.000 0.000 0.153 138 R C 0.571 176.899 176.300 0.047 0.000 1.702 138 R CA 0.580 56.694 56.100 0.023 0.000 1.241 138 R CB -0.837 29.472 30.300 0.015 0.000 1.210 138 R HN 0.533 nan 8.270 nan 0.000 0.648 139 K N 0.913 121.336 120.400 0.037 0.000 2.442 139 K HA -0.060 4.260 4.320 -0.000 0.000 0.198 139 K C 1.028 177.649 176.600 0.034 0.000 1.044 139 K CA 0.564 56.874 56.287 0.038 0.000 0.948 139 K CB -0.059 32.465 32.500 0.040 0.000 0.762 139 K HN 0.562 nan 8.250 nan 0.000 0.472 140 I N 1.611 122.201 120.570 0.033 0.000 2.578 140 I HA -0.140 4.030 4.170 -0.000 0.000 0.286 140 I C 0.839 176.982 176.117 0.044 0.000 1.126 140 I CA 0.849 62.124 61.300 -0.042 0.000 1.380 140 I CB 0.659 38.581 38.000 -0.130 0.000 1.408 140 I HN 0.014 nan 8.210 nan 0.000 0.532 141 T N 5.180 119.742 114.554 0.013 0.000 3.098 141 T HA 0.034 4.384 4.350 -0.000 0.000 0.256 141 T C 0.832 175.585 174.700 0.088 0.000 0.921 141 T CA -0.110 62.044 62.100 0.090 0.000 0.916 141 T CB -0.251 68.662 68.868 0.076 0.000 1.246 141 T HN 0.776 nan 8.240 nan 0.000 0.511 142 N N 2.118 120.842 118.700 0.040 0.000 1.437 142 N HA -0.202 4.538 4.740 -0.000 0.000 0.365 142 N C 1.233 176.830 175.510 0.144 0.000 1.215 142 N CA 0.069 53.167 53.050 0.080 0.000 0.804 142 N CB 0.305 38.838 38.487 0.078 0.000 1.029 142 N HN 0.422 nan 8.380 nan 0.000 0.526 143 R N 2.645 123.215 120.500 0.117 0.000 2.153 143 R HA -0.255 4.085 4.340 -0.000 0.000 0.252 143 R C 1.359 177.744 176.300 0.141 0.000 1.158 143 R CA 1.988 58.159 56.100 0.117 0.000 0.975 143 R CB -0.274 30.076 30.300 0.084 0.000 0.871 143 R HN 0.678 nan 8.270 nan 0.000 0.450 144 N N 0.160 118.970 118.700 0.183 0.000 2.135 144 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 144 N C 1.611 177.191 175.510 0.117 0.000 1.027 144 N CA 1.064 54.245 53.050 0.219 0.000 0.849 144 N CB -0.424 38.357 38.487 0.490 0.000 1.002 144 N HN 0.138 nan 8.380 nan 0.000 0.425 145 F N 2.773 122.720 119.950 -0.004 0.000 2.102 145 F HA -0.109 4.417 4.527 -0.000 0.000 0.298 145 F C 2.274 178.021 175.800 -0.089 0.000 1.105 145 F CA 1.166 59.077 58.000 -0.149 0.000 1.239 145 F CB -0.204 38.704 39.000 -0.154 0.000 0.991 145 F HN -0.036 nan 8.300 nan 0.000 0.474 146 I N -1.417 119.315 120.570 0.271 0.000 2.286 146 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 146 I C 2.505 178.698 176.117 0.127 0.000 1.115 146 I CA 1.484 62.955 61.300 0.286 0.000 1.392 146 I CB -1.373 36.828 38.000 0.336 0.000 1.065 146 I HN 0.265 nan 8.210 nan 0.000 0.418 147 S N 1.388 117.132 115.700 0.072 0.000 2.357 147 S HA -0.133 4.337 4.470 -0.000 0.000 0.221 147 S C 2.151 176.738 174.600 -0.023 0.000 1.031 147 S CA 1.269 59.489 58.200 0.033 0.000 0.982 147 S CB -0.806 62.420 63.200 0.043 0.000 0.853 147 S HN 0.372 nan 8.310 nan 0.000 0.458 148 V N 1.038 120.881 119.914 -0.117 0.000 2.453 148 V HA 0.022 4.142 4.120 -0.000 0.000 0.247 148 V C 2.352 178.357 176.094 -0.148 0.000 1.048 148 V CA 1.771 63.966 62.300 -0.174 0.000 1.049 148 V CB -0.417 31.180 31.823 -0.378 0.000 0.672 148 V HN 0.588 nan 8.190 nan 0.000 0.457 149 L N 0.201 121.280 121.223 -0.241 0.000 2.027 149 L HA -0.065 4.274 4.340 -0.000 0.000 0.206 149 L C 2.467 179.367 176.870 0.050 0.000 1.074 149 L CA 2.086 56.841 54.840 -0.141 0.000 0.745 149 L CB -0.874 41.029 42.059 -0.260 0.000 0.898 149 L HN 0.327 nan 8.230 nan 0.000 0.433 150 E N -0.517 119.718 120.200 0.059 0.000 2.118 150 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 150 E C 2.177 178.801 176.600 0.039 0.000 0.992 150 E CA 1.488 57.930 56.400 0.071 0.000 0.804 150 E CB -0.085 29.654 29.700 0.064 0.000 0.741 150 E HN 0.547 nan 8.360 nan 0.000 0.458 151 S N 0.550 116.275 115.700 0.042 0.000 2.371 151 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 151 S C 1.565 176.220 174.600 0.092 0.000 1.029 151 S CA 0.519 58.745 58.200 0.044 0.000 0.978 151 S CB -0.294 62.931 63.200 0.042 0.000 0.833 151 S HN 0.259 nan 8.310 nan 0.000 0.466 152 F N 2.398 122.328 119.950 -0.034 0.000 2.161 152 F HA 0.035 4.562 4.527 -0.000 0.000 0.300 152 F C 1.090 176.886 175.800 -0.007 0.000 1.089 152 F CA 1.099 59.087 58.000 -0.020 0.000 1.282 152 F CB -0.268 38.731 39.000 -0.001 0.000 1.010 152 F HN 0.083 nan 8.300 nan 0.000 0.485 153 L N -0.220 120.980 121.223 -0.038 0.000 2.851 153 L HA 0.330 4.670 4.340 -0.000 0.000 0.237 153 L C 2.002 178.887 176.870 0.025 0.000 1.257 153 L CA 0.179 54.983 54.840 -0.060 0.000 1.061 153 L CB -1.026 41.082 42.059 0.082 0.000 1.372 153 L HN 0.103 nan 8.230 nan 0.000 0.493 154 A N 1.837 124.633 122.820 -0.039 0.000 1.859 154 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 154 A C 0.367 177.957 177.584 0.009 0.000 1.198 154 A CA 1.976 53.983 52.037 -0.051 0.000 0.629 154 A CB -1.480 17.490 19.000 -0.050 0.000 0.830 154 A HN 0.419 nan 8.150 nan 0.000 0.446 155 P HA 0.088 nan 4.420 nan 0.000 0.204 155 P C 1.165 178.621 177.300 0.260 0.000 1.214 155 P CA 0.720 63.894 63.100 0.122 0.000 0.902 155 P CB -0.498 31.218 31.700 0.026 0.000 0.733 156 M N 0.000 119.669 119.600 0.115 0.000 2.572 156 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 156 M CA 0.000 55.373 55.300 0.121 0.000 0.988 156 M CB 0.000 32.623 32.600 0.038 0.000 1.302 156 M HN 0.000 nan 8.290 nan 0.000 0.411