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 1jts_1_I DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL ICHLATMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR DLDKFLWFIE DATA SEQUENCE SNIE 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.889 176.870 0.031 0.000 1.165 14 L CA 0.000 54.851 54.840 0.018 0.000 0.813 14 L CB 0.000 42.070 42.059 0.019 0.000 0.961 15 L N 0.847 122.086 121.223 0.026 0.000 2.331 15 L HA 0.434 4.774 4.340 -0.000 0.000 0.275 15 L C -0.534 176.371 176.870 0.058 0.000 1.022 15 L CA -0.425 54.441 54.840 0.043 0.000 0.812 15 L CB 1.642 43.712 42.059 0.017 0.000 1.257 15 L HN 0.555 nan 8.230 nan 0.000 0.435 16 Y N 1.538 121.835 120.300 -0.005 0.000 2.425 16 Y HA 0.277 4.827 4.550 -0.000 0.000 0.331 16 Y C 0.232 176.129 175.900 -0.005 0.000 1.157 16 Y CA 0.723 58.821 58.100 -0.005 0.000 1.372 16 Y CB 0.958 39.416 38.460 -0.004 0.000 1.253 16 Y HN 0.638 nan 8.280 nan 0.000 0.536 17 T N 5.883 119.772 114.554 -1.108 0.000 3.047 17 T HA 0.272 4.622 4.350 -0.000 0.000 0.340 17 T C 0.109 174.301 174.700 -0.846 0.000 1.421 17 T CA -0.825 60.768 62.100 -0.844 0.000 1.090 17 T CB 1.095 69.756 68.868 -0.345 0.000 1.292 17 T HN 0.836 nan 8.240 nan 0.000 0.480 18 R N 1.936 122.108 120.500 -0.548 0.000 2.357 18 R HA 0.064 4.404 4.340 -0.000 0.000 0.202 18 R C 0.874 177.085 176.300 -0.148 0.000 1.047 18 R CA -0.002 55.952 56.100 -0.243 0.000 1.034 18 R CB -0.078 30.163 30.300 -0.097 0.000 0.875 18 R HN 0.398 nan 8.270 nan 0.000 0.473 19 N N 2.875 121.472 118.700 -0.173 0.000 2.416 19 N HA -0.091 4.649 4.740 -0.000 0.000 0.271 19 N C -0.194 175.269 175.510 -0.079 0.000 1.245 19 N CA 0.281 53.267 53.050 -0.105 0.000 0.940 19 N CB 0.590 39.015 38.487 -0.104 0.000 1.175 19 N HN 0.181 nan 8.380 nan 0.000 0.483 20 D N 3.172 123.544 120.400 -0.047 0.000 2.644 20 D HA -0.034 4.605 4.640 -0.000 0.000 0.252 20 D C -0.161 176.127 176.300 -0.021 0.000 1.254 20 D CA -0.154 53.832 54.000 -0.024 0.000 0.884 20 D CB -0.296 40.497 40.800 -0.011 0.000 1.034 20 D HN 0.018 nan 8.370 nan 0.000 0.473 21 V N 1.546 121.443 119.914 -0.028 0.000 2.498 21 V HA 0.102 4.222 4.120 -0.000 0.000 0.279 21 V C 0.923 177.008 176.094 -0.015 0.000 1.048 21 V CA -0.842 61.445 62.300 -0.022 0.000 0.967 21 V CB 1.222 33.028 31.823 -0.028 0.000 0.988 21 V HN 0.458 nan 8.190 nan 0.000 0.473 22 S N 3.178 118.873 115.700 -0.009 0.000 2.573 22 S HA -0.051 4.419 4.470 -0.000 0.000 0.297 22 S C 0.824 175.422 174.600 -0.003 0.000 1.280 22 S CA -0.237 57.962 58.200 -0.003 0.000 1.061 22 S CB 0.321 63.519 63.200 -0.003 0.000 0.812 22 S HN 0.737 nan 8.310 nan 0.000 0.500 23 D N 2.249 122.651 120.400 0.003 0.000 2.182 23 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 23 D C 1.998 178.298 176.300 0.001 0.000 0.986 23 D CA 1.551 55.554 54.000 0.005 0.000 0.847 23 D CB -0.483 40.325 40.800 0.013 0.000 0.942 23 D HN 0.655 nan 8.370 nan 0.000 0.467 24 S N 0.536 116.236 115.700 0.000 0.000 2.343 24 S HA -0.222 4.248 4.470 -0.000 0.000 0.219 24 S C 1.922 176.519 174.600 -0.005 0.000 1.033 24 S CA 1.608 59.807 58.200 -0.002 0.000 1.014 24 S CB -0.053 63.146 63.200 -0.002 0.000 0.915 24 S HN 0.053 nan 8.310 nan 0.000 0.435 25 E N 1.079 121.274 120.200 -0.007 0.000 2.033 25 E HA -0.154 4.195 4.350 -0.000 0.000 0.199 25 E C 2.107 178.699 176.600 -0.014 0.000 1.011 25 E CA 1.695 58.088 56.400 -0.011 0.000 0.815 25 E CB -0.244 29.449 29.700 -0.013 0.000 0.755 25 E HN 0.544 nan 8.360 nan 0.000 0.451 26 K N 0.233 120.624 120.400 -0.015 0.000 2.015 26 K HA -0.267 4.053 4.320 -0.000 0.000 0.220 26 K C 2.267 178.857 176.600 -0.015 0.000 1.055 26 K CA 2.191 58.467 56.287 -0.018 0.000 0.951 26 K CB -0.299 32.191 32.500 -0.018 0.000 0.725 26 K HN 0.064 nan 8.250 nan 0.000 0.449 27 K N 0.255 120.649 120.400 -0.010 0.000 2.074 27 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 27 K C 2.294 178.888 176.600 -0.010 0.000 1.048 27 K CA 1.345 57.628 56.287 -0.008 0.000 0.926 27 K CB -0.260 32.237 32.500 -0.004 0.000 0.713 27 K HN 0.226 nan 8.250 nan 0.000 0.444 28 A N 1.145 123.959 122.820 -0.010 0.000 1.859 28 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 28 A C 2.329 179.904 177.584 -0.015 0.000 1.198 28 A CA 2.415 54.445 52.037 -0.011 0.000 0.629 28 A CB -1.248 17.746 19.000 -0.011 0.000 0.830 28 A HN 0.299 nan 8.150 nan 0.000 0.446 29 T N -0.136 114.407 114.554 -0.019 0.000 2.652 29 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 29 T C 1.873 176.557 174.700 -0.026 0.000 1.039 29 T CA 1.776 63.861 62.100 -0.024 0.000 1.153 29 T CB -0.694 68.158 68.868 -0.027 0.000 0.863 29 T HN 0.154 nan 8.240 nan 0.000 0.428 30 V N 1.991 121.891 119.914 -0.024 0.000 2.370 30 V HA -0.208 3.912 4.120 -0.000 0.000 0.252 30 V C 2.630 178.711 176.094 -0.021 0.000 1.068 30 V CA 1.752 64.037 62.300 -0.024 0.000 1.061 30 V CB -0.621 31.190 31.823 -0.019 0.000 0.656 30 V HN 0.476 nan 8.190 nan 0.000 0.455 31 E N -0.373 119.817 120.200 -0.016 0.000 2.072 31 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 31 E C 2.090 178.681 176.600 -0.015 0.000 0.982 31 E CA 0.794 57.187 56.400 -0.012 0.000 0.803 31 E CB -0.591 29.104 29.700 -0.008 0.000 0.755 31 E HN 0.489 nan 8.360 nan 0.000 0.453 32 L N 1.053 122.265 121.223 -0.019 0.000 2.017 32 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 32 L C 2.187 179.038 176.870 -0.032 0.000 1.073 32 L CA 1.484 56.311 54.840 -0.021 0.000 0.745 32 L CB -0.719 41.325 42.059 -0.024 0.000 0.894 32 L HN 0.053 nan 8.230 nan 0.000 0.432 33 L N -0.596 120.601 121.223 -0.043 0.000 1.994 33 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 33 L C 2.387 179.222 176.870 -0.058 0.000 1.071 33 L CA 1.405 56.206 54.840 -0.066 0.000 0.745 33 L CB -0.897 41.121 42.059 -0.067 0.000 0.892 33 L HN 0.351 nan 8.230 nan 0.000 0.431 34 N N 0.038 118.716 118.700 -0.037 0.000 2.258 34 N HA -0.197 4.543 4.740 -0.000 0.000 0.187 34 N C 1.930 177.435 175.510 -0.009 0.000 1.012 34 N CA 1.122 54.159 53.050 -0.023 0.000 0.870 34 N CB -0.126 38.353 38.487 -0.013 0.000 0.977 34 N HN 0.306 nan 8.380 nan 0.000 0.434 35 R N 0.676 121.172 120.500 -0.006 0.000 2.070 35 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 35 R C 2.074 178.394 176.300 0.033 0.000 1.138 35 R CA 1.168 57.275 56.100 0.012 0.000 0.936 35 R CB 0.002 30.308 30.300 0.010 0.000 0.839 35 R HN 0.226 nan 8.270 nan 0.000 0.429 36 Q N 0.103 119.911 119.800 0.015 0.000 2.061 36 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 36 Q C 2.279 178.309 176.000 0.049 0.000 0.984 36 Q CA 1.399 57.230 55.803 0.047 0.000 0.846 36 Q CB -0.605 28.061 28.738 -0.120 0.000 0.902 36 Q HN 0.216 nan 8.270 nan 0.000 0.421 37 V N 1.578 121.459 119.914 -0.055 0.000 2.252 37 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 37 V C 2.414 178.547 176.094 0.065 0.000 1.056 37 V CA 1.848 64.129 62.300 -0.032 0.000 1.022 37 V CB -0.669 31.129 31.823 -0.042 0.000 0.641 37 V HN 0.280 nan 8.190 nan 0.000 0.445 38 I N -0.578 120.025 120.570 0.055 0.000 2.163 38 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 38 I C 2.673 178.841 176.117 0.086 0.000 1.085 38 I CA 2.151 63.487 61.300 0.059 0.000 1.347 38 I CB -0.462 37.562 38.000 0.041 0.000 1.044 38 I HN 0.396 nan 8.210 nan 0.000 0.408 39 Q N 0.468 120.338 119.800 0.118 0.000 2.096 39 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 39 Q C 2.239 178.301 176.000 0.104 0.000 0.982 39 Q CA 1.954 57.821 55.803 0.107 0.000 0.850 39 Q CB -0.041 28.777 28.738 0.134 0.000 0.901 39 Q HN 0.346 nan 8.270 nan 0.000 0.422 40 F N 0.345 120.262 119.950 -0.055 0.000 2.128 40 F HA -0.119 4.408 4.527 -0.000 0.000 0.295 40 F C 2.083 177.854 175.800 -0.048 0.000 1.100 40 F CA 0.854 58.817 58.000 -0.062 0.000 1.260 40 F CB -0.338 38.642 39.000 -0.033 0.000 1.009 40 F HN 0.082 nan 8.300 nan 0.000 0.476 41 I N -0.069 120.603 120.570 0.171 0.000 2.194 41 I HA -0.336 3.834 4.170 -0.000 0.000 0.246 41 I C 2.191 178.330 176.117 0.036 0.000 1.093 41 I CA 1.923 63.274 61.300 0.085 0.000 1.355 41 I CB -0.448 37.591 38.000 0.064 0.000 1.046 41 I HN 0.116 nan 8.210 nan 0.000 0.413 42 D N 0.808 121.224 120.400 0.027 0.000 2.117 42 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 42 D C 2.010 178.282 176.300 -0.046 0.000 0.982 42 D CA 0.904 54.905 54.000 0.002 0.000 0.828 42 D CB -0.005 40.803 40.800 0.013 0.000 0.967 42 D HN 0.115 nan 8.370 nan 0.000 0.464 43 L N 0.483 121.642 121.223 -0.105 0.000 2.083 43 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 43 L C 2.313 179.083 176.870 -0.165 0.000 1.083 43 L CA 2.202 56.913 54.840 -0.214 0.000 0.752 43 L CB -0.958 40.830 42.059 -0.452 0.000 0.899 43 L HN 0.177 nan 8.230 nan 0.000 0.433 44 S N -1.115 114.525 115.700 -0.102 0.000 2.355 44 S HA -0.195 4.275 4.470 -0.000 0.000 0.222 44 S C 2.090 176.627 174.600 -0.105 0.000 1.031 44 S CA 1.398 59.557 58.200 -0.069 0.000 0.993 44 S CB -1.081 62.111 63.200 -0.014 0.000 0.859 44 S HN 0.468 nan 8.310 nan 0.000 0.453 45 L N 0.929 122.107 121.223 -0.075 0.000 2.042 45 L HA -0.090 4.249 4.340 -0.000 0.000 0.210 45 L C 2.679 179.471 176.870 -0.129 0.000 1.076 45 L CA 1.528 56.324 54.840 -0.074 0.000 0.749 45 L CB -0.631 41.422 42.059 -0.009 0.000 0.893 45 L HN 0.333 nan 8.230 nan 0.000 0.432 46 I N -0.729 119.761 120.570 -0.133 0.000 2.226 46 I HA -0.289 3.880 4.170 -0.000 0.000 0.245 46 I C 2.470 178.389 176.117 -0.330 0.000 1.100 46 I CA 1.599 62.754 61.300 -0.241 0.000 1.374 46 I CB -0.545 37.346 38.000 -0.182 0.000 1.057 46 I HN 0.285 nan 8.210 nan 0.000 0.413 47 T N 0.472 114.910 114.554 -0.194 0.000 2.759 47 T HA -0.187 4.162 4.350 -0.000 0.000 0.269 47 T C 1.999 176.504 174.700 -0.325 0.000 1.042 47 T CA 1.135 63.137 62.100 -0.163 0.000 1.140 47 T CB -0.125 68.723 68.868 -0.033 0.000 0.864 47 T HN 0.136 nan 8.240 nan 0.000 0.455 48 K N 0.795 120.925 120.400 -0.449 0.000 2.103 48 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 48 K C 2.469 178.633 176.600 -0.726 0.000 1.052 48 K CA 1.090 56.884 56.287 -0.821 0.000 0.945 48 K CB -0.410 31.447 32.500 -1.071 0.000 0.722 48 K HN 0.292 nan 8.250 nan 0.000 0.443 49 Q N 0.758 120.349 119.800 -0.347 0.000 2.002 49 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 49 Q C 1.847 177.800 176.000 -0.079 0.000 0.988 49 Q CA 2.442 58.233 55.803 -0.020 0.000 0.843 49 Q CB -0.518 28.177 28.738 -0.071 0.000 0.908 49 Q HN 0.238 nan 8.270 nan 0.000 0.420 50 A N -0.405 122.225 122.820 -0.316 0.000 1.865 50 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 50 A C 2.056 179.443 177.584 -0.328 0.000 1.191 50 A CA 2.073 53.874 52.037 -0.392 0.000 0.623 50 A CB -1.393 17.438 19.000 -0.283 0.000 0.826 50 A HN 0.777 nan 8.150 nan 0.000 0.444 51 H N -1.761 117.116 119.070 -0.322 0.000 2.321 51 H HA -0.249 4.307 4.556 -0.000 0.000 0.295 51 H C 1.844 177.235 175.328 0.104 0.000 1.102 51 H CA 2.607 58.514 56.048 -0.234 0.000 1.266 51 H CB -0.313 29.154 29.762 -0.491 0.000 1.363 51 H HN 0.614 nan 8.280 nan 0.000 0.492 52 W N 0.761 122.013 121.300 -0.081 0.000 2.381 52 W HA -0.026 4.634 4.660 -0.000 0.000 0.301 52 W C 1.180 177.661 176.519 -0.064 0.000 1.205 52 W CA 0.980 58.282 57.345 -0.072 0.000 1.285 52 W CB -0.636 28.833 29.460 0.014 0.000 1.133 52 W HN 0.369 nan 8.180 nan 0.000 0.521 53 N N 0.325 119.102 118.700 0.128 0.000 2.295 53 N HA 0.065 4.805 4.740 -0.000 0.000 0.221 53 N C 0.313 175.765 175.510 -0.097 0.000 1.129 53 N CA 0.212 53.243 53.050 -0.031 0.000 0.836 53 N CB -0.162 38.289 38.487 -0.059 0.000 1.040 53 N HN 0.221 nan 8.380 nan 0.000 0.494 54 M N -0.569 119.019 119.600 -0.021 0.000 2.444 54 M HA 0.554 5.034 4.480 -0.000 0.000 0.319 54 M C -0.382 176.010 176.300 0.153 0.000 1.183 54 M CA -0.401 54.978 55.300 0.131 0.000 1.032 54 M CB 1.750 34.433 32.600 0.138 0.000 1.569 54 M HN -0.239 nan 8.290 nan 0.000 0.468 55 R N 0.155 120.753 120.500 0.163 0.000 2.680 55 R HA 0.832 5.171 4.340 -0.000 0.000 0.269 55 R C -0.706 175.642 176.300 0.080 0.000 1.026 55 R CA -0.240 55.844 56.100 -0.026 0.000 0.889 55 R CB 2.411 32.700 30.300 -0.018 0.000 1.241 55 R HN 1.170 nan 8.270 nan 0.000 0.463 56 G N 0.392 109.213 108.800 0.034 0.000 2.318 56 G HA2 0.245 4.205 3.960 -0.000 0.000 0.367 56 G HA3 0.245 4.205 3.960 -0.000 0.000 0.367 56 G C -1.372 173.590 174.900 0.104 0.000 1.260 56 G CA -0.536 44.607 45.100 0.071 0.000 1.055 56 G HN 0.737 nan 8.290 nan 0.000 0.484 57 A N -0.331 122.537 122.820 0.080 0.000 2.477 57 A HA 0.556 4.876 4.320 -0.000 0.000 0.246 57 A C 1.191 178.824 177.584 0.082 0.000 1.078 57 A CA 1.536 53.613 52.037 0.068 0.000 0.770 57 A CB -0.117 18.907 19.000 0.041 0.000 1.011 57 A HN 2.544 nan 8.150 nan 0.000 0.494 58 N N -0.006 118.733 118.700 0.065 0.000 2.735 58 N HA -0.252 4.488 4.740 -0.000 0.000 0.248 58 N C -0.016 175.519 175.510 0.042 0.000 1.083 58 N CA 1.432 54.498 53.050 0.028 0.000 0.703 58 N CB -1.806 36.675 38.487 -0.011 0.000 1.005 58 N HN 0.797 nan 8.380 nan 0.000 0.550 59 F N 0.384 120.322 119.950 -0.019 0.000 2.039 59 F HA -0.061 4.466 4.527 -0.000 0.000 0.294 59 F C 2.071 177.867 175.800 -0.006 0.000 1.130 59 F CA 1.646 59.636 58.000 -0.017 0.000 1.189 59 F CB -0.603 38.374 39.000 -0.038 0.000 0.983 59 F HN 0.189 nan 8.300 nan 0.000 0.471 60 I N 1.483 121.747 120.570 -0.510 0.000 2.113 60 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 60 I C 2.478 178.376 176.117 -0.365 0.000 1.064 60 I CA 1.826 62.781 61.300 -0.577 0.000 1.320 60 I CB -1.309 36.608 38.000 -0.138 0.000 1.028 60 I HN 0.330 nan 8.210 nan 0.000 0.406 61 A N -0.532 122.148 122.820 -0.232 0.000 1.865 61 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 61 A C 2.387 179.816 177.584 -0.258 0.000 1.191 61 A CA 2.440 54.351 52.037 -0.210 0.000 0.623 61 A CB -1.353 17.545 19.000 -0.171 0.000 0.826 61 A HN 0.346 nan 8.150 nan 0.000 0.444 62 V N -0.063 119.703 119.914 -0.246 0.000 2.407 62 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 62 V C 2.484 178.415 176.094 -0.271 0.000 1.055 62 V CA 2.122 64.276 62.300 -0.243 0.000 1.049 62 V CB -1.073 30.661 31.823 -0.147 0.000 0.662 62 V HN 0.802 nan 8.190 nan 0.000 0.455 63 H N 0.768 119.571 119.070 -0.445 0.000 2.290 63 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 63 H C 2.336 177.558 175.328 -0.176 0.000 1.087 63 H CA 2.330 58.137 56.048 -0.402 0.000 1.291 63 H CB 0.185 29.368 29.762 -0.964 0.000 1.369 63 H HN 0.554 nan 8.280 nan 0.000 0.492 64 E N 0.262 120.279 120.200 -0.304 0.000 2.106 64 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 64 E C 2.532 178.888 176.600 -0.407 0.000 0.984 64 E CA 0.774 56.990 56.400 -0.307 0.000 0.806 64 E CB -0.087 29.498 29.700 -0.193 0.000 0.750 64 E HN 0.471 nan 8.360 nan 0.000 0.458 65 M N 0.797 120.132 119.600 -0.442 0.000 2.073 65 M HA -0.228 4.252 4.480 -0.000 0.000 0.258 65 M C 1.951 177.631 176.300 -1.034 0.000 1.070 65 M CA 1.418 56.336 55.300 -0.636 0.000 1.103 65 M CB -0.021 32.233 32.600 -0.577 0.000 1.321 65 M HN 0.114 nan 8.290 nan 0.000 0.405 66 L N 1.003 121.718 121.223 -0.846 0.000 2.043 66 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 66 L C 2.215 178.666 176.870 -0.699 0.000 1.075 66 L CA 1.956 56.321 54.840 -0.792 0.000 0.752 66 L CB -1.471 40.328 42.059 -0.433 0.000 0.891 66 L HN 0.403 nan 8.230 nan 0.000 0.432 67 D N -0.828 119.147 120.400 -0.707 0.000 2.149 67 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 67 D C 2.098 178.150 176.300 -0.414 0.000 0.990 67 D CA 1.317 54.933 54.000 -0.639 0.000 0.839 67 D CB -0.051 40.382 40.800 -0.613 0.000 0.948 67 D HN 0.383 nan 8.370 nan 0.000 0.460 68 G N 0.076 108.619 108.800 -0.429 0.000 2.446 68 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 68 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 68 G C 1.463 176.278 174.900 -0.142 0.000 1.168 68 G CA 0.485 45.428 45.100 -0.261 0.000 0.771 68 G HN 0.185 nan 8.290 nan 0.000 0.551 69 F N 0.945 120.632 119.950 -0.439 0.000 2.126 69 F HA -0.001 4.525 4.527 -0.000 0.000 0.299 69 F C 2.644 178.348 175.800 -0.161 0.000 1.096 69 F CA 0.938 58.595 58.000 -0.571 0.000 1.255 69 F CB -1.098 37.537 39.000 -0.608 0.000 0.997 69 F HN 0.080 nan 8.300 nan 0.000 0.479 70 R N 0.023 120.527 120.500 0.007 0.000 2.096 70 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 70 R C 2.153 178.466 176.300 0.021 0.000 1.139 70 R CA 2.237 58.322 56.100 -0.024 0.000 0.952 70 R CB -0.632 29.559 30.300 -0.182 0.000 0.854 70 R HN 0.227 nan 8.270 nan 0.000 0.436 71 T N 0.451 114.999 114.554 -0.011 0.000 2.720 71 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 71 T C 1.734 176.483 174.700 0.082 0.000 1.037 71 T CA 1.443 63.552 62.100 0.014 0.000 1.144 71 T CB -0.245 68.614 68.868 -0.015 0.000 0.864 71 T HN 0.468 nan 8.240 nan 0.000 0.444 72 A N 1.128 124.053 122.820 0.175 0.000 1.873 72 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 72 A C 2.178 179.972 177.584 0.351 0.000 1.186 72 A CA 1.094 53.298 52.037 0.278 0.000 0.616 72 A CB -0.797 18.554 19.000 0.584 0.000 0.823 72 A HN 0.327 nan 8.150 nan 0.000 0.442 73 L N 0.085 121.552 121.223 0.407 0.000 1.990 73 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 73 L C 2.464 179.525 176.870 0.319 0.000 1.072 73 L CA 1.791 56.883 54.840 0.421 0.000 0.755 73 L CB -0.868 41.341 42.059 0.251 0.000 0.889 73 L HN 0.429 nan 8.230 nan 0.000 0.432 74 I N -1.549 119.124 120.570 0.170 0.000 2.194 74 I HA -0.436 3.734 4.170 -0.000 0.000 0.246 74 I C 2.813 178.964 176.117 0.056 0.000 1.093 74 I CA 1.450 62.808 61.300 0.096 0.000 1.355 74 I CB -0.492 37.535 38.000 0.045 0.000 1.046 74 I HN 0.499 nan 8.210 nan 0.000 0.413 75 C N 0.899 120.210 119.300 0.020 0.000 2.436 75 C HA -0.212 4.248 4.460 -0.000 0.000 0.277 75 C C 2.941 177.866 174.990 -0.108 0.000 1.241 75 C CA 1.179 60.149 59.018 -0.080 0.000 1.721 75 C CB -1.195 26.445 27.740 -0.167 0.000 2.043 75 C HN 0.472 nan 8.230 nan 0.000 0.472 76 H N 0.453 119.542 119.070 0.032 0.000 2.319 76 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 76 H C 2.346 177.560 175.328 -0.189 0.000 1.092 76 H CA 2.017 58.029 56.048 -0.059 0.000 1.302 76 H CB -1.033 28.735 29.762 0.010 0.000 1.373 76 H HN 0.607 nan 8.280 nan 0.000 0.497 77 L N 0.634 121.846 121.223 -0.020 0.000 1.978 77 L HA -0.241 4.099 4.340 -0.000 0.000 0.218 77 L C 2.648 179.465 176.870 -0.089 0.000 1.075 77 L CA 1.931 56.699 54.840 -0.120 0.000 0.767 77 L CB -0.557 41.541 42.059 0.065 0.000 0.890 77 L HN 0.224 nan 8.230 nan 0.000 0.434 78 A N -0.800 121.996 122.820 -0.040 0.000 1.940 78 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 78 A C 2.200 179.751 177.584 -0.056 0.000 1.176 78 A CA 2.338 54.351 52.037 -0.040 0.000 0.631 78 A CB -1.153 17.830 19.000 -0.028 0.000 0.814 78 A HN 0.596 nan 8.150 nan 0.000 0.446 79 T N 0.071 114.585 114.554 -0.065 0.000 2.788 79 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 79 T C 1.913 176.568 174.700 -0.076 0.000 1.044 79 T CA 1.751 63.813 62.100 -0.064 0.000 1.139 79 T CB -0.298 68.536 68.868 -0.057 0.000 0.867 79 T HN 0.477 nan 8.240 nan 0.000 0.454 80 M N 0.788 120.321 119.600 -0.112 0.000 2.156 80 M HA 0.040 4.520 4.480 -0.000 0.000 0.264 80 M C 2.896 179.140 176.300 -0.094 0.000 1.067 80 M CA 1.326 56.549 55.300 -0.128 0.000 1.131 80 M CB -0.486 31.983 32.600 -0.218 0.000 1.368 80 M HN 0.286 nan 8.290 nan 0.000 0.416 81 A N 0.654 123.424 122.820 -0.083 0.000 1.883 81 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 81 A C 1.935 179.491 177.584 -0.047 0.000 1.186 81 A CA 1.956 53.959 52.037 -0.057 0.000 0.624 81 A CB -0.780 18.194 19.000 -0.043 0.000 0.822 81 A HN 0.533 nan 8.150 nan 0.000 0.444 82 E N -1.183 118.989 120.200 -0.047 0.000 2.110 82 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 82 E C 2.304 178.878 176.600 -0.043 0.000 0.988 82 E CA 1.192 57.568 56.400 -0.040 0.000 0.804 82 E CB -0.115 29.562 29.700 -0.039 0.000 0.745 82 E HN 0.448 nan 8.360 nan 0.000 0.458 83 R N 1.234 121.705 120.500 -0.049 0.000 2.081 83 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 83 R C 1.965 178.238 176.300 -0.045 0.000 1.131 83 R CA 1.734 57.805 56.100 -0.048 0.000 0.960 83 R CB -0.799 29.469 30.300 -0.053 0.000 0.856 83 R HN 0.150 nan 8.270 nan 0.000 0.436 84 A N -0.268 122.525 122.820 -0.046 0.000 1.865 84 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 84 A C 2.351 179.914 177.584 -0.035 0.000 1.191 84 A CA 1.960 53.974 52.037 -0.040 0.000 0.623 84 A CB -0.880 18.097 19.000 -0.038 0.000 0.826 84 A HN 0.183 nan 8.150 nan 0.000 0.444 85 V N -0.022 119.872 119.914 -0.034 0.000 2.490 85 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 85 V C 2.550 178.621 176.094 -0.038 0.000 1.061 85 V CA 2.201 64.482 62.300 -0.031 0.000 1.064 85 V CB -0.956 30.850 31.823 -0.027 0.000 0.670 85 V HN 0.650 nan 8.190 nan 0.000 0.461 86 Q N -0.461 119.313 119.800 -0.042 0.000 2.224 86 Q HA -0.026 4.313 4.340 -0.000 0.000 0.203 86 Q C 1.948 177.913 176.000 -0.058 0.000 0.970 86 Q CA 1.082 56.855 55.803 -0.050 0.000 0.865 86 Q CB -0.099 28.611 28.738 -0.047 0.000 0.922 86 Q HN 0.539 nan 8.270 nan 0.000 0.445 87 L N -0.860 120.333 121.223 -0.050 0.000 2.591 87 L HA 0.150 4.489 4.340 -0.000 0.000 0.228 87 L C 0.991 177.833 176.870 -0.047 0.000 1.133 87 L CA 0.418 55.229 54.840 -0.050 0.000 0.880 87 L CB 0.060 42.095 42.059 -0.040 0.000 1.033 87 L HN 0.442 nan 8.230 nan 0.000 0.450 88 G N -0.572 108.200 108.800 -0.046 0.000 2.176 88 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.232 88 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.232 88 G C 0.533 175.421 174.900 -0.019 0.000 0.986 88 G CA -0.195 44.884 45.100 -0.035 0.000 0.643 88 G HN 0.493 nan 8.290 nan 0.000 0.522 89 G N -1.217 107.571 108.800 -0.021 0.000 2.510 89 G HA2 0.641 4.601 3.960 -0.000 0.000 0.280 89 G HA3 0.641 4.601 3.960 -0.000 0.000 0.280 89 G C -0.468 174.424 174.900 -0.012 0.000 1.386 89 G CA 0.072 45.164 45.100 -0.014 0.000 1.047 89 G HN 0.994 nan 8.290 nan 0.000 0.527 90 V N 0.379 120.287 119.914 -0.010 0.000 2.483 90 V HA 0.592 4.712 4.120 -0.000 0.000 0.297 90 V C 0.449 176.537 176.094 -0.010 0.000 1.027 90 V CA -0.821 61.475 62.300 -0.008 0.000 0.855 90 V CB 1.114 32.936 31.823 -0.002 0.000 0.995 90 V HN 1.042 nan 8.190 nan 0.000 0.424 91 A N 6.545 129.358 122.820 -0.012 0.000 2.454 91 A HA 0.669 4.988 4.320 -0.000 0.000 0.260 91 A C -0.391 177.189 177.584 -0.006 0.000 1.106 91 A CA -0.022 52.007 52.037 -0.014 0.000 0.780 91 A CB -0.032 18.957 19.000 -0.017 0.000 1.044 91 A HN 0.812 nan 8.150 nan 0.000 0.498 92 L N 3.116 124.337 121.223 -0.005 0.000 2.276 92 L HA 0.604 4.944 4.340 -0.000 0.000 0.286 92 L C 0.915 177.789 176.870 0.007 0.000 1.024 92 L CA -0.122 54.720 54.840 0.003 0.000 0.826 92 L CB 1.740 43.802 42.059 0.004 0.000 1.211 92 L HN 0.865 nan 8.230 nan 0.000 0.422 93 G N 0.788 109.594 108.800 0.010 0.000 4.908 93 G HA2 0.127 4.087 3.960 -0.000 0.000 0.267 93 G HA3 0.127 4.087 3.960 -0.000 0.000 0.267 93 G C 0.184 175.096 174.900 0.020 0.000 0.958 93 G CA -0.082 45.028 45.100 0.016 0.000 0.743 93 G HN 0.508 nan 8.290 nan 0.000 0.410 94 T N -2.588 111.978 114.554 0.019 0.000 2.899 94 T HA 0.385 4.735 4.350 -0.000 0.000 0.284 94 T C 1.651 176.366 174.700 0.025 0.000 1.004 94 T CA 0.403 62.516 62.100 0.021 0.000 1.043 94 T CB 1.656 70.535 68.868 0.019 0.000 1.013 94 T HN -0.109 nan 8.240 nan 0.000 0.518 95 T N 1.840 116.411 114.554 0.028 0.000 2.665 95 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 95 T C 2.289 177.007 174.700 0.030 0.000 1.035 95 T CA 1.885 64.005 62.100 0.032 0.000 1.151 95 T CB -0.386 68.503 68.868 0.034 0.000 0.862 95 T HN 0.793 nan 8.240 nan 0.000 0.438 96 Q N 1.162 120.978 119.800 0.026 0.000 2.061 96 Q HA -0.082 4.257 4.340 -0.000 0.000 0.204 96 Q C 2.518 178.532 176.000 0.023 0.000 0.984 96 Q CA 1.319 57.137 55.803 0.024 0.000 0.846 96 Q CB -1.477 27.273 28.738 0.021 0.000 0.902 96 Q HN 0.462 nan 8.270 nan 0.000 0.421 97 V N 1.792 121.719 119.914 0.022 0.000 2.343 97 V HA -0.234 3.885 4.120 -0.000 0.000 0.247 97 V C 2.564 178.672 176.094 0.024 0.000 1.051 97 V CA 1.411 63.723 62.300 0.020 0.000 1.036 97 V CB -0.557 31.276 31.823 0.018 0.000 0.654 97 V HN 0.234 nan 8.190 nan 0.000 0.451 98 I N 0.435 121.021 120.570 0.027 0.000 2.133 98 I HA -0.213 3.956 4.170 -0.000 0.000 0.238 98 I C 2.469 178.605 176.117 0.032 0.000 1.074 98 I CA 1.598 62.917 61.300 0.031 0.000 1.342 98 I CB -1.738 36.283 38.000 0.035 0.000 1.053 98 I HN 0.388 nan 8.210 nan 0.000 0.404 99 N N 1.168 119.888 118.700 0.034 0.000 2.133 99 N HA -0.207 4.533 4.740 -0.000 0.000 0.193 99 N C 1.941 177.470 175.510 0.031 0.000 1.012 99 N CA 2.347 55.418 53.050 0.035 0.000 0.871 99 N CB 0.158 38.666 38.487 0.035 0.000 1.011 99 N HN 0.543 nan 8.380 nan 0.000 0.435 100 S N -0.363 115.353 115.700 0.027 0.000 2.355 100 S HA 0.096 4.566 4.470 -0.000 0.000 0.216 100 S C 1.536 176.150 174.600 0.023 0.000 1.037 100 S CA 0.345 58.559 58.200 0.024 0.000 0.955 100 S CB -0.182 63.031 63.200 0.021 0.000 0.877 100 S HN 0.151 nan 8.310 nan 0.000 0.488 101 K N 2.152 122.566 120.400 0.023 0.000 2.589 101 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 101 K C 0.119 176.734 176.600 0.025 0.000 1.029 101 K CA 0.032 56.332 56.287 0.022 0.000 1.177 101 K CB -0.058 32.453 32.500 0.020 0.000 0.902 101 K HN 0.388 nan 8.250 nan 0.000 0.501 102 T N 1.702 116.272 114.554 0.028 0.000 2.780 102 T HA 0.194 4.544 4.350 -0.000 0.000 0.294 102 T C -1.670 173.046 174.700 0.027 0.000 0.949 102 T CA -1.882 60.235 62.100 0.029 0.000 1.074 102 T CB 1.055 69.943 68.868 0.033 0.000 0.910 102 T HN 0.055 nan 8.240 nan 0.000 0.501 103 P HA 0.222 nan 4.420 nan 0.000 0.253 103 P C -0.313 177.000 177.300 0.021 0.000 1.260 103 P CA 0.014 63.127 63.100 0.020 0.000 0.800 103 P CB 0.121 31.831 31.700 0.017 0.000 1.162 104 L N 0.244 121.483 121.223 0.026 0.000 2.296 104 L HA 0.382 4.721 4.340 -0.000 0.000 0.286 104 L C 0.869 177.772 176.870 0.054 0.000 1.023 104 L CA -1.029 53.834 54.840 0.038 0.000 0.812 104 L CB 1.661 43.740 42.059 0.034 0.000 1.223 104 L HN -0.160 nan 8.230 nan 0.000 0.421 105 K N 1.674 122.108 120.400 0.057 0.000 2.440 105 K HA 0.023 4.343 4.320 -0.000 0.000 0.270 105 K C 0.338 176.988 176.600 0.082 0.000 0.980 105 K CA -0.031 56.289 56.287 0.055 0.000 0.953 105 K CB 0.795 33.320 32.500 0.041 0.000 0.925 105 K HN 0.586 nan 8.250 nan 0.000 0.497 106 S N 2.389 118.133 115.700 0.074 0.000 2.560 106 S HA -0.066 4.404 4.470 -0.000 0.000 0.284 106 S C -0.762 173.915 174.600 0.128 0.000 1.327 106 S CA -0.295 57.967 58.200 0.102 0.000 1.055 106 S CB 0.101 63.346 63.200 0.076 0.000 0.868 106 S HN 0.436 nan 8.310 nan 0.000 0.506 107 Y N 5.259 125.595 120.300 0.060 0.000 2.319 107 Y HA 0.351 4.901 4.550 -0.000 0.000 0.328 107 Y C -1.964 173.981 175.900 0.075 0.000 1.133 107 Y CA -1.939 56.206 58.100 0.075 0.000 1.265 107 Y CB 0.603 39.121 38.460 0.096 0.000 1.218 107 Y HN 0.555 nan 8.280 nan 0.000 0.508 108 P HA -0.031 nan 4.420 nan 0.000 0.259 108 P C -0.549 176.755 177.300 0.006 0.000 1.211 108 P CA 0.483 63.459 63.100 -0.207 0.000 0.810 108 P CB 0.244 31.715 31.700 -0.382 0.000 0.815 109 L N 2.744 124.022 121.223 0.091 0.000 2.645 109 L HA 0.103 4.443 4.340 -0.000 0.000 0.234 109 L C 1.081 178.027 176.870 0.127 0.000 1.165 109 L CA 0.998 55.931 54.840 0.154 0.000 0.944 109 L CB -0.863 41.281 42.059 0.141 0.000 1.149 109 L HN 0.325 nan 8.230 nan 0.000 0.446 110 D N -1.315 119.137 120.400 0.086 0.000 2.520 110 D HA 0.098 4.738 4.640 -0.000 0.000 0.223 110 D C 0.695 177.079 176.300 0.140 0.000 1.186 110 D CA -0.304 53.762 54.000 0.111 0.000 0.821 110 D CB 0.266 41.102 40.800 0.061 0.000 1.072 110 D HN 0.273 nan 8.370 nan 0.000 0.518 111 I N -2.326 118.267 120.570 0.039 0.000 2.677 111 I HA 0.546 4.716 4.170 -0.000 0.000 0.305 111 I C 0.011 176.148 176.117 0.032 0.000 0.988 111 I CA -0.721 60.567 61.300 -0.021 0.000 1.260 111 I CB 1.319 39.160 38.000 -0.265 0.000 1.410 111 I HN -0.194 nan 8.210 nan 0.000 0.523 112 H N 0.231 119.290 119.070 -0.017 0.000 3.580 112 H HA 0.220 4.776 4.556 -0.000 0.000 0.245 112 H C 0.358 175.787 175.328 0.168 0.000 1.015 112 H CA -0.183 55.953 56.048 0.146 0.000 1.113 112 H CB 0.293 30.109 29.762 0.090 0.000 1.469 112 H HN 0.597 nan 8.280 nan 0.000 0.554 113 N N 1.407 120.208 118.700 0.167 0.000 2.454 113 N HA -0.067 4.673 4.740 -0.000 0.000 0.254 113 N C 1.397 177.034 175.510 0.212 0.000 1.228 113 N CA 0.289 53.427 53.050 0.147 0.000 0.900 113 N CB 1.282 39.813 38.487 0.073 0.000 1.089 113 N HN -0.014 nan 8.380 nan 0.000 0.449 114 V N 3.446 123.487 119.914 0.213 0.000 2.233 114 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 114 V C 2.397 178.592 176.094 0.169 0.000 1.050 114 V CA 1.570 64.004 62.300 0.224 0.000 1.010 114 V CB -0.541 31.383 31.823 0.168 0.000 0.637 114 V HN 0.672 nan 8.190 nan 0.000 0.444 115 Q N -0.350 119.513 119.800 0.105 0.000 2.197 115 Q HA -0.247 4.093 4.340 -0.000 0.000 0.207 115 Q C 2.034 178.075 176.000 0.068 0.000 0.984 115 Q CA 1.772 57.618 55.803 0.073 0.000 0.869 115 Q CB -0.632 28.134 28.738 0.048 0.000 0.906 115 Q HN 0.662 nan 8.270 nan 0.000 0.426 116 D N -0.299 120.130 120.400 0.048 0.000 2.078 116 D HA -0.150 4.489 4.640 -0.000 0.000 0.193 116 D C 1.906 178.203 176.300 -0.005 0.000 0.990 116 D CA 1.054 55.039 54.000 -0.026 0.000 0.827 116 D CB -0.282 40.448 40.800 -0.117 0.000 0.975 116 D HN 0.384 nan 8.370 nan 0.000 0.451 117 H N 0.031 119.167 119.070 0.110 0.000 2.319 117 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 117 H C 2.331 177.756 175.328 0.163 0.000 1.092 117 H CA 0.660 56.825 56.048 0.195 0.000 1.302 117 H CB -0.391 29.496 29.762 0.207 0.000 1.373 117 H HN 0.079 nan 8.280 nan 0.000 0.497 118 L N 1.309 122.669 121.223 0.229 0.000 2.021 118 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 118 L C 2.456 179.398 176.870 0.120 0.000 1.074 118 L CA 1.742 56.661 54.840 0.132 0.000 0.760 118 L CB -0.569 41.539 42.059 0.081 0.000 0.889 118 L HN 0.165 nan 8.230 nan 0.000 0.433 119 K N -1.119 119.342 120.400 0.101 0.000 2.057 119 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 119 K C 2.032 178.694 176.600 0.102 0.000 1.049 119 K CA 1.150 57.484 56.287 0.079 0.000 0.931 119 K CB -0.134 32.392 32.500 0.044 0.000 0.714 119 K HN 0.268 nan 8.250 nan 0.000 0.440 120 E N 1.020 121.294 120.200 0.123 0.000 2.051 120 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 120 E C 2.171 178.955 176.600 0.306 0.000 0.991 120 E CA 1.029 57.523 56.400 0.156 0.000 0.799 120 E CB -0.234 29.492 29.700 0.042 0.000 0.748 120 E HN 0.284 nan 8.360 nan 0.000 0.449 121 L N 0.658 122.095 121.223 0.357 0.000 2.017 121 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 121 L C 2.636 179.663 176.870 0.261 0.000 1.073 121 L CA 1.218 56.252 54.840 0.324 0.000 0.745 121 L CB -0.669 41.496 42.059 0.177 0.000 0.894 121 L HN 0.067 nan 8.230 nan 0.000 0.432 122 A N 0.122 123.032 122.820 0.151 0.000 1.903 122 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 122 A C 1.916 179.595 177.584 0.157 0.000 1.191 122 A CA 2.395 54.506 52.037 0.123 0.000 0.638 122 A CB -0.681 18.374 19.000 0.090 0.000 0.823 122 A HN 0.411 nan 8.150 nan 0.000 0.451 123 D N -0.566 119.921 120.400 0.146 0.000 2.078 123 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 123 D C 2.291 178.669 176.300 0.130 0.000 0.990 123 D CA 1.391 55.462 54.000 0.118 0.000 0.827 123 D CB -0.408 40.449 40.800 0.094 0.000 0.975 123 D HN 0.422 nan 8.370 nan 0.000 0.451 124 R N 0.057 120.659 120.500 0.170 0.000 2.091 124 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 124 R C 2.418 178.763 176.300 0.075 0.000 1.136 124 R CA 0.885 57.059 56.100 0.124 0.000 0.959 124 R CB -1.151 29.244 30.300 0.159 0.000 0.856 124 R HN 0.351 nan 8.270 nan 0.000 0.437 125 Y N 1.448 121.753 120.300 0.007 0.000 2.181 125 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 125 Y C 2.744 178.617 175.900 -0.045 0.000 1.146 125 Y CA 1.325 59.402 58.100 -0.038 0.000 1.164 125 Y CB -0.628 37.827 38.460 -0.009 0.000 0.982 125 Y HN 0.153 nan 8.280 nan 0.000 0.515 126 A N -0.125 122.783 122.820 0.146 0.000 1.908 126 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 126 A C 2.143 179.740 177.584 0.023 0.000 1.181 126 A CA 1.966 54.047 52.037 0.074 0.000 0.627 126 A CB -1.037 18.008 19.000 0.075 0.000 0.818 126 A HN 0.360 nan 8.150 nan 0.000 0.445 127 I N -0.296 120.284 120.570 0.017 0.000 2.127 127 I HA -0.225 3.945 4.170 -0.000 0.000 0.241 127 I C 2.480 178.573 176.117 -0.040 0.000 1.075 127 I CA 1.403 62.699 61.300 -0.006 0.000 1.334 127 I CB -0.533 37.467 38.000 -0.000 0.000 1.040 127 I HN 0.153 nan 8.210 nan 0.000 0.405 128 V N 0.525 120.380 119.914 -0.098 0.000 2.358 128 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 128 V C 2.633 178.641 176.094 -0.144 0.000 1.047 128 V CA 1.763 63.962 62.300 -0.168 0.000 1.035 128 V CB -1.425 30.167 31.823 -0.385 0.000 0.658 128 V HN 0.501 nan 8.190 nan 0.000 0.452 129 A N 0.789 123.531 122.820 -0.130 0.000 1.865 129 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 129 A C 2.086 179.637 177.584 -0.055 0.000 1.191 129 A CA 2.199 54.178 52.037 -0.097 0.000 0.623 129 A CB -0.723 18.246 19.000 -0.052 0.000 0.826 129 A HN 0.593 nan 8.150 nan 0.000 0.444 130 N N 0.127 118.807 118.700 -0.033 0.000 2.188 130 N HA -0.140 4.599 4.740 -0.000 0.000 0.184 130 N C 1.487 176.987 175.510 -0.016 0.000 1.018 130 N CA 1.513 54.551 53.050 -0.020 0.000 0.858 130 N CB -0.464 38.018 38.487 -0.008 0.000 0.989 130 N HN 0.607 nan 8.380 nan 0.000 0.426 131 D N 0.888 121.280 120.400 -0.014 0.000 2.077 131 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 131 D C 1.924 178.229 176.300 0.009 0.000 0.986 131 D CA 0.557 54.556 54.000 -0.001 0.000 0.829 131 D CB -0.375 40.428 40.800 0.006 0.000 0.983 131 D HN -0.020 nan 8.370 nan 0.000 0.453 132 V N 0.680 120.609 119.914 0.024 0.000 2.469 132 V HA -0.193 3.927 4.120 -0.000 0.000 0.251 132 V C 2.624 178.718 176.094 0.001 0.000 1.064 132 V CA 2.273 64.600 62.300 0.045 0.000 1.066 132 V CB -0.481 31.420 31.823 0.130 0.000 0.667 132 V HN 0.181 nan 8.190 nan 0.000 0.461 133 R N -0.308 120.181 120.500 -0.018 0.000 2.096 133 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 133 R C 2.369 178.654 176.300 -0.025 0.000 1.127 133 R CA 1.874 57.955 56.100 -0.032 0.000 0.968 133 R CB -0.188 30.088 30.300 -0.040 0.000 0.861 133 R HN 0.506 nan 8.270 nan 0.000 0.440 134 K N -0.254 120.135 120.400 -0.017 0.000 2.031 134 K HA -0.004 4.315 4.320 -0.000 0.000 0.205 134 K C 2.088 178.680 176.600 -0.014 0.000 1.049 134 K CA 1.109 57.388 56.287 -0.014 0.000 0.939 134 K CB -0.140 32.354 32.500 -0.010 0.000 0.717 134 K HN 0.193 nan 8.250 nan 0.000 0.438 135 A N 1.750 124.564 122.820 -0.010 0.000 1.997 135 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 135 A C 2.060 179.632 177.584 -0.020 0.000 1.172 135 A CA 1.466 53.496 52.037 -0.012 0.000 0.645 135 A CB -0.862 18.134 19.000 -0.007 0.000 0.813 135 A HN 0.234 nan 8.150 nan 0.000 0.454 136 I N -0.578 119.977 120.570 -0.024 0.000 2.208 136 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 136 I C 2.684 178.786 176.117 -0.025 0.000 1.097 136 I CA 1.308 62.591 61.300 -0.029 0.000 1.363 136 I CB -0.745 37.235 38.000 -0.033 0.000 1.051 136 I HN 0.415 nan 8.210 nan 0.000 0.413 137 G N 1.192 109.979 108.800 -0.022 0.000 2.404 137 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.215 137 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.215 137 G C 1.388 176.278 174.900 -0.017 0.000 1.174 137 G CA 0.740 45.828 45.100 -0.019 0.000 0.780 137 G HN 0.637 nan 8.290 nan 0.000 0.537 138 E N 0.609 120.800 120.200 -0.016 0.000 2.516 138 E HA 0.326 4.676 4.350 -0.000 0.000 0.199 138 E C 0.956 177.546 176.600 -0.016 0.000 1.069 138 E CA 0.207 56.599 56.400 -0.014 0.000 0.876 138 E CB -0.023 29.670 29.700 -0.011 0.000 0.843 138 E HN 0.278 nan 8.360 nan 0.000 0.530 139 A N 1.417 124.226 122.820 -0.019 0.000 2.310 139 A HA 0.251 4.571 4.320 -0.000 0.000 0.300 139 A C 0.353 177.924 177.584 -0.021 0.000 1.269 139 A CA -0.684 51.340 52.037 -0.022 0.000 0.909 139 A CB 0.793 19.776 19.000 -0.027 0.000 1.144 139 A HN -0.011 nan 8.150 nan 0.000 0.540 140 K N 1.056 121.445 120.400 -0.019 0.000 2.186 140 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 140 K C 0.309 176.898 176.600 -0.019 0.000 1.052 140 K CA 0.752 57.029 56.287 -0.017 0.000 0.965 140 K CB 0.050 32.541 32.500 -0.015 0.000 0.746 140 K HN 0.777 nan 8.250 nan 0.000 0.457 141 D N 1.200 121.587 120.400 -0.021 0.000 2.346 141 D HA -0.027 4.613 4.640 -0.000 0.000 0.260 141 D C 0.277 176.562 176.300 -0.024 0.000 1.252 141 D CA 0.126 54.112 54.000 -0.023 0.000 0.895 141 D CB 0.534 41.319 40.800 -0.026 0.000 1.097 141 D HN 0.001 nan 8.370 nan 0.000 0.489 142 D N 3.399 123.786 120.400 -0.022 0.000 2.160 142 D HA -0.218 4.422 4.640 -0.000 0.000 0.189 142 D C 1.064 177.349 176.300 -0.024 0.000 1.003 142 D CA 1.274 55.261 54.000 -0.022 0.000 0.846 142 D CB 0.063 40.851 40.800 -0.019 0.000 0.949 142 D HN 0.565 nan 8.370 nan 0.000 0.446 143 D N 0.037 120.422 120.400 -0.025 0.000 2.116 143 D HA -0.120 4.520 4.640 -0.000 0.000 0.193 143 D C 2.091 178.372 176.300 -0.031 0.000 0.998 143 D CA 1.407 55.392 54.000 -0.027 0.000 0.836 143 D CB -0.702 40.082 40.800 -0.028 0.000 0.951 143 D HN 0.191 nan 8.370 nan 0.000 0.449 144 T N 0.482 115.015 114.554 -0.034 0.000 2.833 144 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 144 T C 1.960 176.636 174.700 -0.040 0.000 1.054 144 T CA 1.353 63.429 62.100 -0.040 0.000 1.135 144 T CB -0.247 68.597 68.868 -0.040 0.000 0.869 144 T HN 0.220 nan 8.240 nan 0.000 0.466 145 A N 1.532 124.331 122.820 -0.034 0.000 1.898 145 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 145 A C 2.073 179.636 177.584 -0.034 0.000 1.181 145 A CA 2.033 54.050 52.037 -0.033 0.000 0.620 145 A CB -0.843 18.140 19.000 -0.028 0.000 0.819 145 A HN 0.533 nan 8.150 nan 0.000 0.442 146 D N -0.210 120.171 120.400 -0.030 0.000 2.097 146 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 146 D C 1.756 178.041 176.300 -0.025 0.000 0.989 146 D CA 1.525 55.509 54.000 -0.026 0.000 0.827 146 D CB -0.205 40.583 40.800 -0.021 0.000 0.966 146 D HN 0.469 nan 8.370 nan 0.000 0.456 147 I N 0.135 120.688 120.570 -0.028 0.000 2.151 147 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 147 I C 2.260 178.353 176.117 -0.041 0.000 1.080 147 I CA 0.898 62.182 61.300 -0.025 0.000 1.339 147 I CB -0.283 37.692 38.000 -0.043 0.000 1.039 147 I HN 0.189 nan 8.210 nan 0.000 0.409 148 L N -0.222 120.965 121.223 -0.060 0.000 2.201 148 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 148 L C 2.518 179.345 176.870 -0.072 0.000 1.105 148 L CA 1.220 56.015 54.840 -0.075 0.000 0.775 148 L CB -0.873 41.150 42.059 -0.061 0.000 0.913 148 L HN 0.255 nan 8.230 nan 0.000 0.440 149 T N -0.106 114.413 114.554 -0.058 0.000 2.857 149 T HA -0.082 4.267 4.350 -0.000 0.000 0.266 149 T C 2.080 176.735 174.700 -0.076 0.000 1.048 149 T CA 1.174 63.237 62.100 -0.061 0.000 1.139 149 T CB -0.129 68.712 68.868 -0.046 0.000 0.874 149 T HN 0.423 nan 8.240 nan 0.000 0.455 150 A N 1.486 124.276 122.820 -0.049 0.000 1.902 150 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 150 A C 2.617 180.116 177.584 -0.143 0.000 1.181 150 A CA 1.753 53.781 52.037 -0.016 0.000 0.623 150 A CB -1.044 18.004 19.000 0.080 0.000 0.818 150 A HN 0.495 nan 8.150 nan 0.000 0.443 151 A N -0.874 121.782 122.820 -0.273 0.000 1.873 151 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 151 A C 2.494 179.837 177.584 -0.402 0.000 1.186 151 A CA 2.102 53.732 52.037 -0.678 0.000 0.616 151 A CB -1.015 17.778 19.000 -0.345 0.000 0.823 151 A HN 0.573 nan 8.150 nan 0.000 0.442 152 S N -0.727 114.849 115.700 -0.207 0.000 2.368 152 S HA -0.232 4.237 4.470 -0.000 0.000 0.225 152 S C 2.190 176.655 174.600 -0.225 0.000 1.030 152 S CA 1.767 59.866 58.200 -0.169 0.000 0.999 152 S CB -0.369 62.769 63.200 -0.104 0.000 0.844 152 S HN 0.554 nan 8.310 nan 0.000 0.459 153 R N 0.678 121.053 120.500 -0.207 0.000 2.103 153 R HA -0.120 4.220 4.340 -0.000 0.000 0.242 153 R C 1.839 177.955 176.300 -0.306 0.000 1.142 153 R CA 2.197 58.178 56.100 -0.198 0.000 0.960 153 R CB -0.412 29.807 30.300 -0.134 0.000 0.858 153 R HN 0.393 nan 8.270 nan 0.000 0.439 154 D N -0.538 119.595 120.400 -0.444 0.000 2.103 154 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 154 D C 1.774 177.330 176.300 -1.239 0.000 0.978 154 D CA 0.677 54.183 54.000 -0.824 0.000 0.829 154 D CB -0.079 40.282 40.800 -0.731 0.000 0.981 154 D HN 0.094 nan 8.370 nan 0.000 0.464 155 L N 1.175 121.925 121.223 -0.788 0.000 2.012 155 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 155 L C 1.715 178.406 176.870 -0.298 0.000 1.073 155 L CA 1.733 56.265 54.840 -0.514 0.000 0.748 155 L CB -0.993 40.872 42.059 -0.324 0.000 0.891 155 L HN 0.039 nan 8.230 nan 0.000 0.431 156 D N -0.520 119.729 120.400 -0.251 0.000 2.144 156 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 156 D C 2.194 178.455 176.300 -0.065 0.000 0.984 156 D CA 1.041 54.968 54.000 -0.121 0.000 0.834 156 D CB 0.019 40.746 40.800 -0.120 0.000 0.955 156 D HN 0.268 nan 8.370 nan 0.000 0.465 157 K N -0.043 120.253 120.400 -0.174 0.000 2.057 157 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 157 K C 2.204 178.778 176.600 -0.043 0.000 1.049 157 K CA 0.844 57.097 56.287 -0.056 0.000 0.931 157 K CB -0.256 32.132 32.500 -0.186 0.000 0.714 157 K HN 0.175 nan 8.250 nan 0.000 0.440 158 F N 0.771 120.467 119.950 -0.423 0.000 2.069 158 F HA -0.260 4.266 4.527 -0.000 0.000 0.298 158 F C 2.401 177.978 175.800 -0.372 0.000 1.113 158 F CA 0.098 57.637 58.000 -0.768 0.000 1.214 158 F CB -0.331 38.096 39.000 -0.956 0.000 0.978 158 F HN 0.122 nan 8.300 nan 0.000 0.474 159 L N 0.496 121.752 121.223 0.056 0.000 2.013 159 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 159 L C 2.159 179.133 176.870 0.172 0.000 1.073 159 L CA 1.870 56.764 54.840 0.090 0.000 0.753 159 L CB -1.236 40.896 42.059 0.120 0.000 0.890 159 L HN 0.361 nan 8.230 nan 0.000 0.432 160 W N -0.255 121.066 121.300 0.035 0.000 2.335 160 W HA -0.276 4.384 4.660 -0.000 0.000 0.311 160 W C 2.262 178.942 176.519 0.269 0.000 1.213 160 W CA 1.708 59.118 57.345 0.108 0.000 1.274 160 W CB -0.896 28.604 29.460 0.067 0.000 1.148 160 W HN 0.187 nan 8.180 nan 0.000 0.498 161 F N 0.646 120.456 119.950 -0.234 0.000 2.095 161 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 161 F C 2.417 178.119 175.800 -0.163 0.000 1.104 161 F CA 1.512 59.301 58.000 -0.352 0.000 1.232 161 F CB -1.441 37.528 39.000 -0.052 0.000 0.987 161 F HN -0.102 nan 8.300 nan 0.000 0.475 162 I N -0.150 120.500 120.570 0.133 0.000 2.099 162 I HA -0.313 3.857 4.170 -0.000 0.000 0.239 162 I C 2.325 178.455 176.117 0.022 0.000 1.066 162 I CA 1.610 62.934 61.300 0.041 0.000 1.324 162 I CB -0.698 37.273 38.000 -0.049 0.000 1.037 162 I HN 0.127 nan 8.210 nan 0.000 0.401 163 E N 0.681 120.914 120.200 0.055 0.000 2.097 163 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 163 E C 2.252 178.879 176.600 0.045 0.000 1.000 163 E CA 1.727 58.170 56.400 0.072 0.000 0.804 163 E CB -0.145 29.633 29.700 0.130 0.000 0.740 163 E HN 0.377 nan 8.360 nan 0.000 0.454 164 S N 0.775 116.476 115.700 0.001 0.000 2.469 164 S HA -0.066 4.404 4.470 -0.000 0.000 0.238 164 S C 1.408 175.963 174.600 -0.075 0.000 0.998 164 S CA 0.509 58.681 58.200 -0.046 0.000 0.957 164 S CB -0.082 62.992 63.200 -0.210 0.000 0.764 164 S HN 0.260 nan 8.310 nan 0.000 0.514 165 N N 0.731 119.383 118.700 -0.080 0.000 2.392 165 N HA 0.181 4.921 4.740 -0.000 0.000 0.177 165 N C 0.142 175.636 175.510 -0.026 0.000 1.066 165 N CA 0.212 53.216 53.050 -0.077 0.000 0.895 165 N CB 0.197 38.625 38.487 -0.098 0.000 0.988 165 N HN 0.390 nan 8.380 nan 0.000 0.457 166 I N 3.160 123.729 120.570 -0.001 0.000 2.505 166 I HA -0.034 4.136 4.170 -0.000 0.000 0.287 166 I C 1.009 177.136 176.117 0.017 0.000 1.104 166 I CA -0.127 61.184 61.300 0.018 0.000 1.387 166 I CB 0.384 38.404 38.000 0.033 0.000 1.404 166 I HN 0.112 nan 8.210 nan 0.000 0.528 167 E N 0.000 120.209 120.200 0.016 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.409 56.400 0.015 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440