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 1dps_1_G DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL IDHLDTMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR DLDKFLWFIE DATA SEQUENCE CNIE 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 0.000 176.890 176.870 0.033 0.000 1.165 14 L CA 0.000 54.850 54.840 0.017 0.000 0.813 14 L CB 0.000 42.068 42.059 0.016 0.000 0.961 15 L N 2.124 123.362 121.223 0.026 0.000 2.436 15 L HA 0.295 4.635 4.340 0.000 0.000 0.265 15 L C -0.309 176.599 176.870 0.063 0.000 1.168 15 L CA -0.223 54.645 54.840 0.047 0.000 0.815 15 L CB 0.368 42.440 42.059 0.023 0.000 1.109 15 L HN 0.433 nan 8.230 nan 0.000 0.462 16 Y N 1.613 121.911 120.300 -0.004 0.000 2.425 16 Y HA 0.326 4.876 4.550 0.000 0.000 0.331 16 Y C 0.159 176.057 175.900 -0.005 0.000 1.157 16 Y CA 0.050 58.147 58.100 -0.004 0.000 1.372 16 Y CB 0.955 39.413 38.460 -0.003 0.000 1.253 16 Y HN 0.560 nan 8.280 nan 0.000 0.536 17 T N 5.667 119.589 114.554 -1.054 0.000 2.942 17 T HA 0.328 4.678 4.350 0.000 0.000 0.327 17 T C 0.354 174.570 174.700 -0.805 0.000 1.360 17 T CA -0.784 60.776 62.100 -0.901 0.000 1.055 17 T CB 1.143 69.797 68.868 -0.356 0.000 1.261 17 T HN 0.813 nan 8.240 nan 0.000 0.485 18 R N 1.513 121.699 120.500 -0.523 0.000 2.235 18 R HA 0.077 4.417 4.340 0.000 0.000 0.213 18 R C 0.982 177.211 176.300 -0.119 0.000 1.059 18 R CA 0.127 56.108 56.100 -0.198 0.000 0.997 18 R CB -0.067 30.183 30.300 -0.084 0.000 0.884 18 R HN 0.470 nan 8.270 nan 0.000 0.462 19 N N 2.517 121.132 118.700 -0.143 0.000 2.414 19 N HA -0.110 4.630 4.740 0.000 0.000 0.268 19 N C -0.181 175.291 175.510 -0.064 0.000 1.286 19 N CA 0.448 53.445 53.050 -0.088 0.000 0.896 19 N CB 0.756 39.188 38.487 -0.092 0.000 1.093 19 N HN 0.168 nan 8.380 nan 0.000 0.480 20 D N 2.742 123.120 120.400 -0.037 0.000 2.336 20 D HA -0.012 4.628 4.640 0.000 0.000 0.228 20 D C 0.228 176.518 176.300 -0.016 0.000 1.120 20 D CA -0.272 53.716 54.000 -0.019 0.000 0.839 20 D CB -0.253 40.543 40.800 -0.007 0.000 0.932 20 D HN 0.093 nan 8.370 nan 0.000 0.509 21 V N 1.843 121.743 119.914 -0.023 0.000 2.694 21 V HA 0.009 4.129 4.120 0.000 0.000 0.306 21 V C 1.221 177.307 176.094 -0.014 0.000 1.054 21 V CA -0.068 62.220 62.300 -0.020 0.000 1.161 21 V CB 0.603 32.411 31.823 -0.025 0.000 0.916 21 V HN 0.483 nan 8.190 nan 0.000 0.490 22 S N 3.177 118.872 115.700 -0.009 0.000 2.566 22 S HA -0.004 4.466 4.470 0.000 0.000 0.280 22 S C 0.825 175.423 174.600 -0.004 0.000 1.343 22 S CA -0.233 57.965 58.200 -0.004 0.000 1.036 22 S CB 0.534 63.732 63.200 -0.003 0.000 0.866 22 S HN 0.723 nan 8.310 nan 0.000 0.526 23 D N 1.611 122.012 120.400 0.002 0.000 2.123 23 D HA -0.107 4.533 4.640 0.000 0.000 0.196 23 D C 2.112 178.411 176.300 -0.001 0.000 0.992 23 D CA 1.767 55.769 54.000 0.003 0.000 0.833 23 D CB -0.689 40.117 40.800 0.010 0.000 0.954 23 D HN 0.620 nan 8.370 nan 0.000 0.455 24 S N 0.017 115.716 115.700 -0.001 0.000 2.353 24 S HA -0.234 4.236 4.470 0.000 0.000 0.222 24 S C 1.913 176.509 174.600 -0.007 0.000 1.035 24 S CA 1.771 59.968 58.200 -0.003 0.000 1.025 24 S CB -0.150 63.048 63.200 -0.003 0.000 0.902 24 S HN 0.251 nan 8.310 nan 0.000 0.440 25 E N 0.266 120.460 120.200 -0.009 0.000 2.106 25 E HA -0.106 4.244 4.350 0.000 0.000 0.192 25 E C 2.136 178.726 176.600 -0.015 0.000 0.984 25 E CA 1.025 57.417 56.400 -0.013 0.000 0.806 25 E CB -0.028 29.664 29.700 -0.014 0.000 0.750 25 E HN 0.501 nan 8.360 nan 0.000 0.458 26 K N 0.373 120.764 120.400 -0.015 0.000 2.002 26 K HA -0.167 4.153 4.320 0.000 0.000 0.209 26 K C 2.181 178.772 176.600 -0.016 0.000 1.048 26 K CA 1.645 57.921 56.287 -0.018 0.000 0.930 26 K CB -0.040 32.450 32.500 -0.017 0.000 0.714 26 K HN 0.007 nan 8.250 nan 0.000 0.438 27 K N 0.351 120.744 120.400 -0.011 0.000 2.026 27 K HA -0.127 4.193 4.320 0.000 0.000 0.208 27 K C 2.216 178.809 176.600 -0.011 0.000 1.048 27 K CA 1.362 57.644 56.287 -0.009 0.000 0.929 27 K CB -0.168 32.330 32.500 -0.005 0.000 0.713 27 K HN 0.140 nan 8.250 nan 0.000 0.439 28 A N 0.839 123.652 122.820 -0.012 0.000 1.930 28 A HA -0.139 4.182 4.320 0.000 0.000 0.217 28 A C 2.195 179.768 177.584 -0.018 0.000 1.175 28 A CA 1.943 53.972 52.037 -0.013 0.000 0.627 28 A CB -0.840 18.152 19.000 -0.013 0.000 0.815 28 A HN 0.254 nan 8.150 nan 0.000 0.443 29 T N -0.470 114.071 114.554 -0.021 0.000 2.777 29 T HA -0.082 4.268 4.350 0.000 0.000 0.266 29 T C 1.867 176.549 174.700 -0.030 0.000 1.040 29 T CA 1.418 63.501 62.100 -0.028 0.000 1.141 29 T CB -0.348 68.502 68.868 -0.030 0.000 0.868 29 T HN 0.141 nan 8.240 nan 0.000 0.444 30 V N 1.950 121.849 119.914 -0.026 0.000 2.343 30 V HA -0.143 3.977 4.120 0.000 0.000 0.247 30 V C 2.643 178.723 176.094 -0.023 0.000 1.051 30 V CA 1.541 63.826 62.300 -0.025 0.000 1.036 30 V CB -0.512 31.299 31.823 -0.020 0.000 0.654 30 V HN 0.421 nan 8.190 nan 0.000 0.451 31 E N -0.007 120.183 120.200 -0.018 0.000 2.072 31 E HA -0.191 4.159 4.350 0.000 0.000 0.191 31 E C 2.112 178.701 176.600 -0.017 0.000 0.985 31 E CA 1.095 57.487 56.400 -0.014 0.000 0.801 31 E CB -0.627 29.068 29.700 -0.010 0.000 0.750 31 E HN 0.572 nan 8.360 nan 0.000 0.452 32 L N 0.401 121.610 121.223 -0.022 0.000 1.994 32 L HA -0.161 4.179 4.340 0.000 0.000 0.208 32 L C 2.379 179.225 176.870 -0.039 0.000 1.071 32 L CA 1.135 55.959 54.840 -0.027 0.000 0.745 32 L CB -0.210 41.831 42.059 -0.030 0.000 0.892 32 L HN 0.094 nan 8.230 nan 0.000 0.431 33 L N 0.067 121.260 121.223 -0.049 0.000 2.046 33 L HA -0.237 4.103 4.340 0.000 0.000 0.208 33 L C 2.367 179.200 176.870 -0.062 0.000 1.077 33 L CA 1.129 55.927 54.840 -0.071 0.000 0.747 33 L CB -0.777 41.240 42.059 -0.071 0.000 0.896 33 L HN 0.376 nan 8.230 nan 0.000 0.432 34 N N -0.130 118.548 118.700 -0.037 0.000 2.223 34 N HA -0.137 4.603 4.740 0.000 0.000 0.185 34 N C 1.926 177.430 175.510 -0.010 0.000 1.016 34 N CA 0.954 53.991 53.050 -0.022 0.000 0.863 34 N CB -0.139 38.340 38.487 -0.013 0.000 0.983 34 N HN 0.274 nan 8.380 nan 0.000 0.429 35 R N 0.614 121.109 120.500 -0.008 0.000 2.081 35 R HA -0.039 4.301 4.340 0.000 0.000 0.235 35 R C 1.873 178.189 176.300 0.026 0.000 1.131 35 R CA 0.962 57.068 56.100 0.009 0.000 0.960 35 R CB -0.052 30.252 30.300 0.006 0.000 0.856 35 R HN 0.309 nan 8.270 nan 0.000 0.436 36 Q N 0.140 119.938 119.800 -0.002 0.000 2.079 36 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 36 Q C 2.303 178.318 176.000 0.025 0.000 0.974 36 Q CA 1.107 56.912 55.803 0.004 0.000 0.840 36 Q CB -0.428 28.214 28.738 -0.160 0.000 0.898 36 Q HN 0.170 nan 8.270 nan 0.000 0.430 37 V N 1.264 121.155 119.914 -0.038 0.000 2.332 37 V HA -0.261 3.859 4.120 0.000 0.000 0.248 37 V C 2.361 178.500 176.094 0.075 0.000 1.055 37 V CA 1.474 63.772 62.300 -0.004 0.000 1.038 37 V CB -0.584 31.224 31.823 -0.025 0.000 0.651 37 V HN 0.239 nan 8.190 nan 0.000 0.450 38 I N 0.493 121.098 120.570 0.059 0.000 2.099 38 I HA -0.363 3.807 4.170 0.000 0.000 0.239 38 I C 2.839 179.004 176.117 0.080 0.000 1.066 38 I CA 2.372 63.708 61.300 0.059 0.000 1.324 38 I CB -0.477 37.547 38.000 0.040 0.000 1.037 38 I HN 0.499 nan 8.210 nan 0.000 0.401 39 Q N -0.011 119.853 119.800 0.106 0.000 2.230 39 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 39 Q C 2.113 178.155 176.000 0.071 0.000 0.963 39 Q CA 1.482 57.331 55.803 0.078 0.000 0.866 39 Q CB -0.489 28.284 28.738 0.058 0.000 0.931 39 Q HN 0.337 nan 8.270 nan 0.000 0.452 40 F N 1.350 121.268 119.950 -0.054 0.000 2.186 40 F HA -0.005 4.522 4.527 0.000 0.000 0.299 40 F C 2.055 177.827 175.800 -0.047 0.000 1.090 40 F CA 0.705 58.670 58.000 -0.058 0.000 1.307 40 F CB -0.113 38.869 39.000 -0.029 0.000 1.019 40 F HN 0.020 nan 8.300 nan 0.000 0.489 41 I N -0.464 120.196 120.570 0.151 0.000 2.202 41 I HA -0.276 3.895 4.170 0.000 0.000 0.242 41 I C 2.221 178.349 176.117 0.018 0.000 1.091 41 I CA 1.553 62.897 61.300 0.072 0.000 1.368 41 I CB -0.392 37.645 38.000 0.062 0.000 1.058 41 I HN 0.023 nan 8.210 nan 0.000 0.410 42 D N 0.929 121.336 120.400 0.011 0.000 2.117 42 D HA -0.199 4.441 4.640 0.000 0.000 0.197 42 D C 2.028 178.290 176.300 -0.063 0.000 0.987 42 D CA 1.177 55.170 54.000 -0.012 0.000 0.829 42 D CB -0.042 40.759 40.800 0.003 0.000 0.961 42 D HN 0.106 nan 8.370 nan 0.000 0.460 43 L N 0.390 121.539 121.223 -0.124 0.000 2.131 43 L HA -0.116 4.225 4.340 0.000 0.000 0.210 43 L C 2.367 179.122 176.870 -0.192 0.000 1.092 43 L CA 1.988 56.692 54.840 -0.228 0.000 0.759 43 L CB -0.816 40.969 42.059 -0.456 0.000 0.903 43 L HN 0.139 nan 8.230 nan 0.000 0.435 44 S N -1.301 114.319 115.700 -0.132 0.000 2.402 44 S HA -0.149 4.321 4.470 0.000 0.000 0.229 44 S C 1.995 176.514 174.600 -0.135 0.000 1.021 44 S CA 1.220 59.358 58.200 -0.103 0.000 0.974 44 S CB -0.747 62.431 63.200 -0.036 0.000 0.800 44 S HN 0.485 nan 8.310 nan 0.000 0.484 45 L N 0.415 121.576 121.223 -0.103 0.000 2.072 45 L HA 0.075 4.415 4.340 0.000 0.000 0.205 45 L C 2.614 179.374 176.870 -0.183 0.000 1.079 45 L CA 1.144 55.922 54.840 -0.104 0.000 0.752 45 L CB -0.571 41.474 42.059 -0.024 0.000 0.906 45 L HN 0.289 nan 8.230 nan 0.000 0.436 46 I N -0.396 120.065 120.570 -0.181 0.000 2.286 46 I HA -0.262 3.908 4.170 0.000 0.000 0.248 46 I C 2.501 178.389 176.117 -0.381 0.000 1.115 46 I CA 1.327 62.444 61.300 -0.304 0.000 1.392 46 I CB -0.344 37.542 38.000 -0.190 0.000 1.065 46 I HN 0.239 nan 8.210 nan 0.000 0.418 47 T N 0.494 114.903 114.554 -0.242 0.000 2.720 47 T HA -0.168 4.183 4.350 0.000 0.000 0.268 47 T C 1.983 176.431 174.700 -0.419 0.000 1.037 47 T CA 1.147 63.123 62.100 -0.207 0.000 1.144 47 T CB -0.065 68.750 68.868 -0.087 0.000 0.864 47 T HN 0.189 nan 8.240 nan 0.000 0.444 48 K N 0.766 120.812 120.400 -0.589 0.000 2.103 48 K HA -0.013 4.307 4.320 0.000 0.000 0.204 48 K C 2.447 178.406 176.600 -1.067 0.000 1.052 48 K CA 0.890 56.533 56.287 -1.073 0.000 0.945 48 K CB -0.327 31.392 32.500 -1.303 0.000 0.722 48 K HN 0.273 nan 8.250 nan 0.000 0.443 49 Q N 1.124 120.579 119.800 -0.575 0.000 2.061 49 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 49 Q C 1.809 177.733 176.000 -0.127 0.000 0.984 49 Q CA 2.206 57.912 55.803 -0.161 0.000 0.846 49 Q CB -0.316 28.323 28.738 -0.164 0.000 0.902 49 Q HN 0.258 nan 8.270 nan 0.000 0.421 50 A N -0.552 122.066 122.820 -0.336 0.000 1.872 50 A HA -0.180 4.140 4.320 0.000 0.000 0.214 50 A C 2.018 179.402 177.584 -0.333 0.000 1.187 50 A CA 1.685 53.503 52.037 -0.364 0.000 0.614 50 A CB -1.204 17.677 19.000 -0.197 0.000 0.826 50 A HN 0.798 nan 8.150 nan 0.000 0.442 51 H N -2.563 116.293 119.070 -0.358 0.000 2.387 51 H HA -0.201 4.355 4.556 0.000 0.000 0.299 51 H C 1.753 177.156 175.328 0.124 0.000 1.099 51 H CA 1.914 57.821 56.048 -0.234 0.000 1.315 51 H CB -0.216 29.261 29.762 -0.475 0.000 1.380 51 H HN 0.577 nan 8.280 nan 0.000 0.513 52 W N 1.000 122.348 121.300 0.080 0.000 2.418 52 W HA 0.017 4.677 4.660 0.000 0.000 0.292 52 W C 1.064 177.629 176.519 0.076 0.000 1.213 52 W CA 0.534 57.920 57.345 0.068 0.000 1.283 52 W CB -0.417 29.110 29.460 0.113 0.000 1.119 52 W HN 0.389 nan 8.180 nan 0.000 0.542 53 N N 0.224 119.094 118.700 0.284 0.000 2.251 53 N HA 0.065 4.805 4.740 0.000 0.000 0.217 53 N C 0.366 176.026 175.510 0.250 0.000 1.124 53 N CA 0.194 53.400 53.050 0.260 0.000 0.843 53 N CB 0.065 38.724 38.487 0.287 0.000 1.024 53 N HN 0.210 nan 8.380 nan 0.000 0.501 54 M N 0.275 119.957 119.600 0.136 0.000 2.478 54 M HA 0.558 5.038 4.480 0.000 0.000 0.327 54 M C -0.347 176.079 176.300 0.209 0.000 1.187 54 M CA -0.619 54.815 55.300 0.223 0.000 1.022 54 M CB 1.791 34.469 32.600 0.131 0.000 1.629 54 M HN -0.110 nan 8.290 nan 0.000 0.461 55 R N 0.692 121.299 120.500 0.178 0.000 2.664 55 R HA 0.923 5.263 4.340 0.000 0.000 0.266 55 R C -0.659 175.678 176.300 0.062 0.000 1.046 55 R CA -0.608 55.471 56.100 -0.035 0.000 0.885 55 R CB 1.153 31.360 30.300 -0.155 0.000 1.254 55 R HN 1.269 nan 8.270 nan 0.000 0.465 56 G N 0.313 109.126 108.800 0.022 0.000 2.331 56 G HA2 0.334 4.294 3.960 0.000 0.000 0.479 56 G HA3 0.334 4.294 3.960 0.000 0.000 0.479 56 G C -0.983 173.965 174.900 0.079 0.000 1.262 56 G CA -0.494 44.635 45.100 0.047 0.000 1.029 56 G HN 0.979 nan 8.290 nan 0.000 0.487 57 A N -0.190 122.665 122.820 0.059 0.000 2.565 57 A HA 0.461 4.781 4.320 0.000 0.000 0.237 57 A C 1.334 178.957 177.584 0.066 0.000 1.053 57 A CA 1.826 53.894 52.037 0.051 0.000 0.755 57 A CB -0.280 18.738 19.000 0.030 0.000 0.980 57 A HN 2.558 nan 8.150 nan 0.000 0.506 58 N N 0.028 118.760 118.700 0.052 0.000 2.776 58 N HA -0.239 4.501 4.740 0.000 0.000 0.250 58 N C 0.048 175.584 175.510 0.043 0.000 1.112 58 N CA 1.458 54.521 53.050 0.022 0.000 0.733 58 N CB -1.885 36.593 38.487 -0.016 0.000 1.097 58 N HN 0.811 nan 8.380 nan 0.000 0.558 59 F N 0.650 120.578 119.950 -0.037 0.000 2.046 59 F HA -0.080 4.448 4.527 0.000 0.000 0.297 59 F C 2.106 177.881 175.800 -0.041 0.000 1.123 59 F CA 1.945 59.920 58.000 -0.042 0.000 1.199 59 F CB -0.685 38.276 39.000 -0.065 0.000 0.972 59 F HN 0.186 nan 8.300 nan 0.000 0.474 60 I N 1.086 121.490 120.570 -0.277 0.000 2.163 60 I HA -0.218 3.952 4.170 0.000 0.000 0.243 60 I C 2.431 178.350 176.117 -0.330 0.000 1.085 60 I CA 1.873 62.907 61.300 -0.443 0.000 1.347 60 I CB -1.193 36.754 38.000 -0.089 0.000 1.044 60 I HN 0.264 nan 8.210 nan 0.000 0.408 61 A N -0.627 122.064 122.820 -0.215 0.000 1.902 61 A HA -0.129 4.191 4.320 0.000 0.000 0.217 61 A C 2.362 179.791 177.584 -0.259 0.000 1.181 61 A CA 2.027 53.940 52.037 -0.206 0.000 0.623 61 A CB -1.173 17.724 19.000 -0.172 0.000 0.818 61 A HN 0.329 nan 8.150 nan 0.000 0.443 62 V N -0.544 119.218 119.914 -0.253 0.000 2.358 62 V HA -0.256 3.864 4.120 0.000 0.000 0.246 62 V C 2.444 178.365 176.094 -0.290 0.000 1.047 62 V CA 2.413 64.558 62.300 -0.259 0.000 1.035 62 V CB -1.034 30.692 31.823 -0.162 0.000 0.658 62 V HN 0.850 nan 8.190 nan 0.000 0.452 63 H N 0.768 119.545 119.070 -0.488 0.000 2.319 63 H HA -0.193 4.364 4.556 0.000 0.000 0.299 63 H C 2.287 177.480 175.328 -0.227 0.000 1.092 63 H CA 2.427 58.191 56.048 -0.474 0.000 1.302 63 H CB 0.002 29.120 29.762 -1.074 0.000 1.373 63 H HN 0.514 nan 8.280 nan 0.000 0.497 64 E N -0.247 119.804 120.200 -0.249 0.000 2.106 64 E HA -0.176 4.175 4.350 0.000 0.000 0.192 64 E C 2.371 178.764 176.600 -0.343 0.000 0.984 64 E CA 0.973 57.227 56.400 -0.243 0.000 0.806 64 E CB -0.120 29.483 29.700 -0.161 0.000 0.750 64 E HN 0.548 nan 8.360 nan 0.000 0.458 65 M N 0.808 120.158 119.600 -0.417 0.000 2.108 65 M HA -0.207 4.274 4.480 0.000 0.000 0.261 65 M C 2.002 177.696 176.300 -1.010 0.000 1.066 65 M CA 1.534 56.458 55.300 -0.627 0.000 1.107 65 M CB -0.013 32.216 32.600 -0.619 0.000 1.356 65 M HN 0.115 nan 8.290 nan 0.000 0.406 66 L N 0.011 120.746 121.223 -0.812 0.000 2.141 66 L HA -0.217 4.123 4.340 0.000 0.000 0.209 66 L C 2.067 178.571 176.870 -0.610 0.000 1.094 66 L CA 1.565 55.956 54.840 -0.748 0.000 0.763 66 L CB -0.875 40.916 42.059 -0.448 0.000 0.908 66 L HN 0.406 nan 8.230 nan 0.000 0.437 67 D N 0.138 120.177 120.400 -0.602 0.000 2.117 67 D HA -0.158 4.482 4.640 0.000 0.000 0.197 67 D C 2.170 178.273 176.300 -0.329 0.000 0.987 67 D CA 1.397 55.071 54.000 -0.544 0.000 0.829 67 D CB -0.026 40.518 40.800 -0.427 0.000 0.961 67 D HN 0.195 nan 8.370 nan 0.000 0.460 68 G N -0.753 107.861 108.800 -0.309 0.000 2.422 68 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 68 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 68 G C 1.286 176.143 174.900 -0.070 0.000 1.146 68 G CA 0.464 45.468 45.100 -0.160 0.000 0.769 68 G HN 0.216 nan 8.290 nan 0.000 0.547 69 F N 1.046 120.737 119.950 -0.431 0.000 2.134 69 F HA 0.045 4.572 4.527 0.000 0.000 0.299 69 F C 2.649 178.314 175.800 -0.225 0.000 1.097 69 F CA 0.727 58.360 58.000 -0.612 0.000 1.264 69 F CB -0.821 37.805 39.000 -0.623 0.000 1.001 69 F HN 0.072 nan 8.300 nan 0.000 0.479 70 R N 0.644 121.134 120.500 -0.017 0.000 2.091 70 R HA -0.151 4.189 4.340 0.000 0.000 0.238 70 R C 2.005 178.306 176.300 0.001 0.000 1.136 70 R CA 2.022 58.092 56.100 -0.050 0.000 0.959 70 R CB -0.956 29.230 30.300 -0.191 0.000 0.856 70 R HN 0.221 nan 8.270 nan 0.000 0.437 71 T N 0.960 115.507 114.554 -0.012 0.000 2.684 71 T HA -0.139 4.211 4.350 0.000 0.000 0.267 71 T C 1.837 176.579 174.700 0.070 0.000 1.036 71 T CA 1.786 63.895 62.100 0.016 0.000 1.148 71 T CB -0.367 68.501 68.868 -0.001 0.000 0.863 71 T HN 0.455 nan 8.240 nan 0.000 0.436 72 A N 1.069 123.975 122.820 0.144 0.000 1.902 72 A HA 0.009 4.329 4.320 0.000 0.000 0.217 72 A C 2.324 180.082 177.584 0.290 0.000 1.181 72 A CA 1.213 53.392 52.037 0.236 0.000 0.623 72 A CB -0.839 18.480 19.000 0.532 0.000 0.818 72 A HN 0.480 nan 8.150 nan 0.000 0.443 73 L N 0.033 121.451 121.223 0.325 0.000 2.046 73 L HA -0.177 4.163 4.340 0.000 0.000 0.208 73 L C 2.635 179.678 176.870 0.288 0.000 1.077 73 L CA 1.676 56.729 54.840 0.354 0.000 0.747 73 L CB -0.666 41.496 42.059 0.172 0.000 0.896 73 L HN 0.682 nan 8.230 nan 0.000 0.432 74 I N -2.802 117.857 120.570 0.150 0.000 2.394 74 I HA -0.188 3.982 4.170 0.000 0.000 0.251 74 I C 1.677 177.830 176.117 0.061 0.000 1.136 74 I CA 1.391 62.749 61.300 0.097 0.000 1.425 74 I CB -0.486 37.544 38.000 0.050 0.000 1.079 74 I HN 0.144 nan 8.210 nan 0.000 0.425 75 D N 0.911 121.324 120.400 0.022 0.000 2.117 75 D HA -0.148 4.492 4.640 0.000 0.000 0.198 75 D C 2.203 178.449 176.300 -0.092 0.000 0.982 75 D CA 1.291 55.252 54.000 -0.065 0.000 0.828 75 D CB -0.388 40.334 40.800 -0.130 0.000 0.967 75 D HN 0.487 nan 8.370 nan 0.000 0.464 76 H N 0.363 119.473 119.070 0.066 0.000 2.326 76 H HA -0.052 4.504 4.556 0.000 0.000 0.301 76 H C 2.331 177.582 175.328 -0.128 0.000 1.081 76 H CA 1.074 57.115 56.048 -0.011 0.000 1.334 76 H CB -0.360 29.449 29.762 0.078 0.000 1.385 76 H HN 0.190 nan 8.280 nan 0.000 0.504 77 L N 0.191 121.443 121.223 0.049 0.000 2.141 77 L HA -0.039 4.301 4.340 0.000 0.000 0.209 77 L C 1.598 178.442 176.870 -0.043 0.000 1.094 77 L CA 1.745 56.547 54.840 -0.064 0.000 0.763 77 L CB -0.437 41.664 42.059 0.069 0.000 0.908 77 L HN -0.148 nan 8.230 nan 0.000 0.437 78 D N 0.273 120.666 120.400 -0.012 0.000 2.117 78 D HA -0.133 4.508 4.640 0.000 0.000 0.198 78 D C 2.182 178.461 176.300 -0.035 0.000 0.982 78 D CA 1.887 55.876 54.000 -0.019 0.000 0.828 78 D CB -0.340 40.453 40.800 -0.012 0.000 0.967 78 D HN 0.425 nan 8.370 nan 0.000 0.464 79 T N 0.645 115.175 114.554 -0.040 0.000 2.746 79 T HA -0.124 4.226 4.350 0.000 0.000 0.267 79 T C 2.104 176.770 174.700 -0.058 0.000 1.039 79 T CA 0.988 63.064 62.100 -0.041 0.000 1.142 79 T CB -0.130 68.722 68.868 -0.027 0.000 0.866 79 T HN 0.153 nan 8.240 nan 0.000 0.444 80 M N 0.752 120.298 119.600 -0.090 0.000 2.132 80 M HA 0.007 4.487 4.480 0.000 0.000 0.263 80 M C 2.830 179.081 176.300 -0.083 0.000 1.065 80 M CA 1.426 56.657 55.300 -0.115 0.000 1.122 80 M CB -0.418 32.061 32.600 -0.202 0.000 1.365 80 M HN 0.298 nan 8.290 nan 0.000 0.411 81 A N 0.376 123.156 122.820 -0.067 0.000 1.902 81 A HA -0.186 4.135 4.320 0.000 0.000 0.217 81 A C 1.921 179.483 177.584 -0.038 0.000 1.181 81 A CA 1.791 53.801 52.037 -0.045 0.000 0.623 81 A CB -0.711 18.270 19.000 -0.031 0.000 0.818 81 A HN 0.516 nan 8.150 nan 0.000 0.443 82 E N -1.017 119.161 120.200 -0.037 0.000 2.077 82 E HA -0.235 4.115 4.350 0.000 0.000 0.193 82 E C 2.295 178.873 176.600 -0.037 0.000 0.989 82 E CA 1.319 57.700 56.400 -0.033 0.000 0.800 82 E CB -0.122 29.560 29.700 -0.030 0.000 0.746 82 E HN 0.462 nan 8.360 nan 0.000 0.452 83 R N 1.100 121.574 120.500 -0.043 0.000 2.081 83 R HA -0.100 4.240 4.340 0.000 0.000 0.235 83 R C 1.986 178.261 176.300 -0.043 0.000 1.131 83 R CA 1.625 57.699 56.100 -0.044 0.000 0.960 83 R CB -0.684 29.586 30.300 -0.050 0.000 0.856 83 R HN 0.154 nan 8.270 nan 0.000 0.436 84 A N 0.129 122.923 122.820 -0.043 0.000 1.883 84 A HA -0.156 4.164 4.320 0.000 0.000 0.217 84 A C 2.275 179.839 177.584 -0.033 0.000 1.186 84 A CA 2.176 54.190 52.037 -0.038 0.000 0.624 84 A CB -1.090 17.888 19.000 -0.036 0.000 0.822 84 A HN 0.336 nan 8.150 nan 0.000 0.444 85 V N -2.504 117.391 119.914 -0.032 0.000 2.667 85 V HA -0.228 3.892 4.120 0.000 0.000 0.252 85 V C 2.038 178.110 176.094 -0.038 0.000 1.065 85 V CA 2.121 64.403 62.300 -0.030 0.000 1.083 85 V CB -1.153 30.655 31.823 -0.024 0.000 0.692 85 V HN 0.593 nan 8.190 nan 0.000 0.468 86 Q N 0.399 120.174 119.800 -0.041 0.000 2.170 86 Q HA 0.072 4.412 4.340 0.000 0.000 0.203 86 Q C 1.976 177.942 176.000 -0.057 0.000 0.976 86 Q CA 1.627 57.401 55.803 -0.049 0.000 0.858 86 Q CB -0.250 28.461 28.738 -0.045 0.000 0.907 86 Q HN 0.620 nan 8.270 nan 0.000 0.433 87 L N -0.750 120.444 121.223 -0.048 0.000 2.627 87 L HA 0.164 4.504 4.340 0.000 0.000 0.232 87 L C 0.929 177.773 176.870 -0.044 0.000 1.150 87 L CA 0.329 55.141 54.840 -0.047 0.000 0.917 87 L CB -0.056 41.980 42.059 -0.038 0.000 1.104 87 L HN 0.424 nan 8.230 nan 0.000 0.445 88 G N -0.309 108.463 108.800 -0.046 0.000 2.157 88 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 88 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 88 G C 0.493 175.382 174.900 -0.019 0.000 0.979 88 G CA -0.129 44.950 45.100 -0.036 0.000 0.650 88 G HN 0.516 nan 8.290 nan 0.000 0.529 89 G N -1.373 107.415 108.800 -0.021 0.000 2.535 89 G HA2 0.652 4.612 3.960 0.000 0.000 0.303 89 G HA3 0.652 4.612 3.960 0.000 0.000 0.303 89 G C -0.371 174.522 174.900 -0.012 0.000 1.237 89 G CA -0.069 45.022 45.100 -0.014 0.000 0.986 89 G HN 0.904 nan 8.290 nan 0.000 0.494 90 V N 0.752 120.661 119.914 -0.008 0.000 2.384 90 V HA 0.570 4.690 4.120 0.000 0.000 0.287 90 V C 0.663 176.752 176.094 -0.008 0.000 1.020 90 V CA -0.775 61.522 62.300 -0.006 0.000 0.850 90 V CB 0.899 32.722 31.823 -0.001 0.000 0.987 90 V HN 1.004 nan 8.190 nan 0.000 0.436 91 A N 6.655 129.469 122.820 -0.010 0.000 2.409 91 A HA 0.695 5.016 4.320 0.000 0.000 0.262 91 A C -0.459 177.122 177.584 -0.004 0.000 1.113 91 A CA -0.122 51.908 52.037 -0.011 0.000 0.790 91 A CB 0.049 19.040 19.000 -0.014 0.000 1.046 91 A HN 0.814 nan 8.150 nan 0.000 0.496 92 L N 2.857 124.079 121.223 -0.002 0.000 2.298 92 L HA 0.613 4.953 4.340 0.000 0.000 0.284 92 L C 0.888 177.764 176.870 0.009 0.000 1.013 92 L CA -0.099 54.744 54.840 0.004 0.000 0.824 92 L CB 1.991 44.053 42.059 0.005 0.000 1.221 92 L HN 0.871 nan 8.230 nan 0.000 0.418 93 G N 0.638 109.445 108.800 0.013 0.000 4.908 93 G HA2 0.126 4.086 3.960 0.000 0.000 0.267 93 G HA3 0.126 4.086 3.960 0.000 0.000 0.267 93 G C 0.176 175.089 174.900 0.022 0.000 0.958 93 G CA -0.044 45.067 45.100 0.019 0.000 0.743 93 G HN 0.501 nan 8.290 nan 0.000 0.410 94 T N -2.795 111.771 114.554 0.020 0.000 2.899 94 T HA 0.369 4.719 4.350 0.000 0.000 0.284 94 T C 1.585 176.300 174.700 0.025 0.000 1.004 94 T CA 0.378 62.491 62.100 0.022 0.000 1.043 94 T CB 1.673 70.552 68.868 0.019 0.000 1.013 94 T HN -0.133 nan 8.240 nan 0.000 0.518 95 T N 1.629 116.199 114.554 0.027 0.000 2.699 95 T HA -0.166 4.184 4.350 0.000 0.000 0.268 95 T C 2.033 176.750 174.700 0.028 0.000 1.036 95 T CA 1.803 63.921 62.100 0.030 0.000 1.147 95 T CB -0.375 68.512 68.868 0.033 0.000 0.862 95 T HN 0.652 nan 8.240 nan 0.000 0.446 96 Q N 0.428 120.243 119.800 0.024 0.000 2.084 96 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 96 Q C 2.522 178.535 176.000 0.021 0.000 0.978 96 Q CA 0.978 56.794 55.803 0.022 0.000 0.844 96 Q CB -0.771 27.978 28.738 0.019 0.000 0.898 96 Q HN 0.348 nan 8.270 nan 0.000 0.426 97 V N 0.332 120.258 119.914 0.020 0.000 2.358 97 V HA -0.218 3.903 4.120 0.000 0.000 0.246 97 V C 2.016 178.124 176.094 0.022 0.000 1.047 97 V CA 1.512 63.823 62.300 0.019 0.000 1.035 97 V CB -0.472 31.361 31.823 0.017 0.000 0.658 97 V HN 0.331 nan 8.190 nan 0.000 0.452 98 I N 0.526 121.111 120.570 0.026 0.000 2.179 98 I HA -0.276 3.894 4.170 0.000 0.000 0.242 98 I C 2.519 178.654 176.117 0.029 0.000 1.088 98 I CA 2.001 63.319 61.300 0.029 0.000 1.357 98 I CB -0.649 37.370 38.000 0.032 0.000 1.051 98 I HN 0.422 nan 8.210 nan 0.000 0.409 99 N N 0.481 119.199 118.700 0.030 0.000 2.104 99 N HA -0.239 4.501 4.740 0.000 0.000 0.190 99 N C 2.028 177.554 175.510 0.027 0.000 1.024 99 N CA 1.920 54.989 53.050 0.031 0.000 0.853 99 N CB 0.045 38.550 38.487 0.031 0.000 1.008 99 N HN 0.322 nan 8.380 nan 0.000 0.424 100 S N 0.018 115.732 115.700 0.024 0.000 2.387 100 S HA 0.003 4.473 4.470 0.000 0.000 0.226 100 S C 1.545 176.156 174.600 0.020 0.000 1.026 100 S CA 0.858 59.071 58.200 0.021 0.000 0.972 100 S CB 0.067 63.277 63.200 0.018 0.000 0.814 100 S HN 0.348 nan 8.310 nan 0.000 0.477 101 K N 0.435 120.847 120.400 0.021 0.000 2.360 101 K HA 0.175 4.495 4.320 0.000 0.000 0.196 101 K C 0.537 177.151 176.600 0.022 0.000 1.049 101 K CA 0.010 56.309 56.287 0.020 0.000 1.049 101 K CB 0.373 32.884 32.500 0.018 0.000 0.881 101 K HN 0.240 nan 8.250 nan 0.000 0.542 102 T N 2.971 117.540 114.554 0.025 0.000 2.934 102 T HA 0.040 4.390 4.350 0.000 0.000 0.306 102 T C -1.632 173.082 174.700 0.024 0.000 1.042 102 T CA -1.209 60.906 62.100 0.026 0.000 1.145 102 T CB 0.702 69.587 68.868 0.028 0.000 0.982 102 T HN 0.051 nan 8.240 nan 0.000 0.544 103 P HA 0.205 nan 4.420 nan 0.000 0.255 103 P C -0.152 177.160 177.300 0.021 0.000 1.248 103 P CA 0.110 63.222 63.100 0.019 0.000 0.807 103 P CB 0.191 31.901 31.700 0.016 0.000 1.150 104 L N 0.591 121.828 121.223 0.024 0.000 2.292 104 L HA 0.350 4.690 4.340 0.000 0.000 0.284 104 L C 0.904 177.803 176.870 0.048 0.000 1.065 104 L CA -0.905 53.956 54.840 0.035 0.000 0.806 104 L CB 0.995 43.074 42.059 0.034 0.000 1.175 104 L HN -0.155 nan 8.230 nan 0.000 0.431 105 K N 2.122 122.552 120.400 0.049 0.000 2.448 105 K HA 0.046 4.367 4.320 0.000 0.000 0.278 105 K C 0.285 176.926 176.600 0.069 0.000 1.009 105 K CA -0.168 56.146 56.287 0.044 0.000 0.995 105 K CB 0.836 33.352 32.500 0.026 0.000 0.917 105 K HN 0.589 nan 8.250 nan 0.000 0.481 106 S N 3.326 119.062 115.700 0.060 0.000 2.626 106 S HA -0.145 4.325 4.470 0.000 0.000 0.303 106 S C -0.640 174.017 174.600 0.096 0.000 1.256 106 S CA -0.116 58.134 58.200 0.084 0.000 1.069 106 S CB -0.112 63.122 63.200 0.057 0.000 0.807 106 S HN 0.447 nan 8.310 nan 0.000 0.500 107 Y N 7.290 127.613 120.300 0.039 0.000 2.442 107 Y HA 0.307 4.857 4.550 0.000 0.000 0.330 107 Y C -1.611 174.313 175.900 0.039 0.000 1.129 107 Y CA -1.820 56.307 58.100 0.046 0.000 1.365 107 Y CB 0.541 39.041 38.460 0.067 0.000 1.233 107 Y HN 0.524 nan 8.280 nan 0.000 0.529 108 P HA 0.002 nan 4.420 nan 0.000 0.267 108 P C -0.103 177.187 177.300 -0.017 0.000 1.209 108 P CA 0.414 63.392 63.100 -0.204 0.000 0.763 108 P CB 0.872 32.376 31.700 -0.328 0.000 0.816 109 L N 1.959 123.207 121.223 0.041 0.000 2.592 109 L HA 0.053 4.393 4.340 0.000 0.000 0.227 109 L C 1.056 177.940 176.870 0.024 0.000 1.127 109 L CA 0.491 55.388 54.840 0.095 0.000 0.884 109 L CB -0.422 41.699 42.059 0.104 0.000 1.065 109 L HN 0.349 nan 8.230 nan 0.000 0.457 110 D N 0.436 120.810 120.400 -0.043 0.000 2.462 110 D HA 0.128 4.768 4.640 0.000 0.000 0.221 110 D C 0.423 176.618 176.300 -0.176 0.000 1.173 110 D CA -0.257 53.706 54.000 -0.062 0.000 0.831 110 D CB -0.219 40.582 40.800 0.002 0.000 1.001 110 D HN 0.344 nan 8.370 nan 0.000 0.499 111 I N -2.960 117.419 120.570 -0.319 0.000 2.577 111 I HA 0.486 4.656 4.170 0.000 0.000 0.305 111 I C 0.280 176.065 176.117 -0.552 0.000 0.986 111 I CA -0.779 60.296 61.300 -0.376 0.000 1.189 111 I CB 1.670 39.401 38.000 -0.449 0.000 1.355 111 I HN -0.224 nan 8.210 nan 0.000 0.476 112 H N 1.911 120.998 119.070 0.027 0.000 2.998 112 H HA 0.175 4.731 4.556 0.000 0.000 0.223 112 H C 0.032 175.492 175.328 0.220 0.000 0.906 112 H CA -0.207 55.960 56.048 0.198 0.000 1.014 112 H CB 0.208 30.037 29.762 0.111 0.000 1.389 112 H HN 0.686 nan 8.280 nan 0.000 0.467 113 N N 1.765 120.591 118.700 0.209 0.000 2.412 113 N HA -0.058 4.682 4.740 0.000 0.000 0.258 113 N C 1.471 177.113 175.510 0.219 0.000 1.236 113 N CA 0.051 53.201 53.050 0.166 0.000 0.882 113 N CB 1.153 39.691 38.487 0.086 0.000 1.066 113 N HN -0.139 nan 8.380 nan 0.000 0.465 114 V N 2.589 122.631 119.914 0.213 0.000 2.317 114 V HA -0.315 3.805 4.120 0.000 0.000 0.251 114 V C 2.165 178.357 176.094 0.162 0.000 1.065 114 V CA 1.704 64.130 62.300 0.210 0.000 1.049 114 V CB -0.553 31.362 31.823 0.153 0.000 0.651 114 V HN 0.761 nan 8.190 nan 0.000 0.450 115 Q N -0.703 119.159 119.800 0.104 0.000 2.167 115 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 115 Q C 2.025 178.061 176.000 0.060 0.000 0.970 115 Q CA 1.496 57.341 55.803 0.069 0.000 0.855 115 Q CB -0.492 28.273 28.738 0.044 0.000 0.911 115 Q HN 0.666 nan 8.270 nan 0.000 0.438 116 D N -0.311 120.114 120.400 0.042 0.000 2.117 116 D HA -0.111 4.529 4.640 0.000 0.000 0.198 116 D C 1.853 178.140 176.300 -0.021 0.000 0.982 116 D CA 1.046 55.028 54.000 -0.030 0.000 0.828 116 D CB -0.295 40.442 40.800 -0.106 0.000 0.967 116 D HN 0.434 nan 8.370 nan 0.000 0.464 117 H N 0.094 119.217 119.070 0.087 0.000 2.353 117 H HA 0.028 4.585 4.556 0.000 0.000 0.300 117 H C 2.245 177.654 175.328 0.135 0.000 1.090 117 H CA 0.719 56.861 56.048 0.156 0.000 1.327 117 H CB -0.018 29.847 29.762 0.171 0.000 1.383 117 H HN 0.029 nan 8.280 nan 0.000 0.508 118 L N 0.349 121.691 121.223 0.199 0.000 2.083 118 L HA -0.211 4.129 4.340 0.000 0.000 0.209 118 L C 2.191 179.120 176.870 0.099 0.000 1.083 118 L CA 1.411 56.319 54.840 0.113 0.000 0.752 118 L CB -0.229 41.869 42.059 0.065 0.000 0.899 118 L HN 0.247 nan 8.230 nan 0.000 0.433 119 K N -0.523 119.926 120.400 0.082 0.000 2.057 119 K HA -0.142 4.178 4.320 0.000 0.000 0.206 119 K C 2.106 178.752 176.600 0.076 0.000 1.050 119 K CA 1.026 57.350 56.287 0.061 0.000 0.935 119 K CB -0.026 32.491 32.500 0.028 0.000 0.715 119 K HN 0.193 nan 8.250 nan 0.000 0.439 120 E N 0.963 121.213 120.200 0.082 0.000 2.072 120 E HA -0.144 4.206 4.350 0.000 0.000 0.191 120 E C 2.122 178.878 176.600 0.260 0.000 0.985 120 E CA 0.967 57.422 56.400 0.092 0.000 0.801 120 E CB -0.140 29.511 29.700 -0.082 0.000 0.750 120 E HN 0.306 nan 8.360 nan 0.000 0.452 121 L N 0.469 121.881 121.223 0.315 0.000 2.056 121 L HA -0.118 4.223 4.340 0.000 0.000 0.207 121 L C 2.559 179.588 176.870 0.264 0.000 1.078 121 L CA 1.008 56.042 54.840 0.324 0.000 0.749 121 L CB -0.517 41.658 42.059 0.194 0.000 0.901 121 L HN 0.056 nan 8.230 nan 0.000 0.433 122 A N -0.037 122.874 122.820 0.151 0.000 1.908 122 A HA -0.251 4.069 4.320 0.000 0.000 0.218 122 A C 1.905 179.583 177.584 0.157 0.000 1.181 122 A CA 2.090 54.204 52.037 0.128 0.000 0.627 122 A CB -0.537 18.515 19.000 0.086 0.000 0.818 122 A HN 0.348 nan 8.150 nan 0.000 0.445 123 D N -0.569 119.912 120.400 0.136 0.000 2.097 123 D HA -0.119 4.521 4.640 0.000 0.000 0.195 123 D C 2.245 178.619 176.300 0.123 0.000 0.989 123 D CA 1.311 55.375 54.000 0.108 0.000 0.827 123 D CB -0.289 40.558 40.800 0.078 0.000 0.966 123 D HN 0.481 nan 8.370 nan 0.000 0.456 124 R N -0.840 119.763 120.500 0.171 0.000 2.093 124 R HA -0.047 4.293 4.340 0.000 0.000 0.224 124 R C 2.290 178.647 176.300 0.095 0.000 1.101 124 R CA 0.537 56.717 56.100 0.133 0.000 0.979 124 R CB -0.286 30.110 30.300 0.160 0.000 0.877 124 R HN 0.236 nan 8.270 nan 0.000 0.441 125 Y N 0.862 121.174 120.300 0.020 0.000 2.224 125 Y HA -0.172 4.378 4.550 0.000 0.000 0.289 125 Y C 2.482 178.366 175.900 -0.027 0.000 1.146 125 Y CA 1.305 59.394 58.100 -0.017 0.000 1.182 125 Y CB -0.402 38.069 38.460 0.019 0.000 0.983 125 Y HN 0.110 nan 8.280 nan 0.000 0.524 126 A N 0.013 122.928 122.820 0.159 0.000 1.902 126 A HA -0.171 4.149 4.320 0.000 0.000 0.217 126 A C 2.162 179.767 177.584 0.034 0.000 1.181 126 A CA 1.686 53.773 52.037 0.083 0.000 0.623 126 A CB -0.815 18.233 19.000 0.079 0.000 0.818 126 A HN 0.346 nan 8.150 nan 0.000 0.443 127 I N 0.027 120.612 120.570 0.026 0.000 2.163 127 I HA -0.194 3.976 4.170 0.000 0.000 0.243 127 I C 2.530 178.632 176.117 -0.024 0.000 1.085 127 I CA 1.316 62.618 61.300 0.004 0.000 1.347 127 I CB -1.384 36.619 38.000 0.005 0.000 1.044 127 I HN 0.158 nan 8.210 nan 0.000 0.408 128 V N 1.224 121.094 119.914 -0.074 0.000 2.307 128 V HA -0.204 3.916 4.120 0.000 0.000 0.245 128 V C 2.826 178.866 176.094 -0.091 0.000 1.045 128 V CA 1.665 63.889 62.300 -0.127 0.000 1.024 128 V CB -1.206 30.419 31.823 -0.330 0.000 0.651 128 V HN 0.438 nan 8.190 nan 0.000 0.449 129 A N 0.712 123.480 122.820 -0.086 0.000 1.883 129 A HA -0.241 4.079 4.320 0.000 0.000 0.217 129 A C 2.066 179.632 177.584 -0.030 0.000 1.186 129 A CA 2.199 54.201 52.037 -0.059 0.000 0.624 129 A CB -0.721 18.262 19.000 -0.029 0.000 0.822 129 A HN 0.586 nan 8.150 nan 0.000 0.444 130 N N -0.100 118.591 118.700 -0.015 0.000 2.188 130 N HA -0.132 4.608 4.740 0.000 0.000 0.184 130 N C 1.429 176.935 175.510 -0.006 0.000 1.018 130 N CA 1.658 54.703 53.050 -0.009 0.000 0.858 130 N CB -0.476 38.011 38.487 0.000 0.000 0.989 130 N HN 0.703 nan 8.380 nan 0.000 0.426 131 D N 0.093 120.493 120.400 -0.001 0.000 2.123 131 D HA -0.053 4.587 4.640 0.000 0.000 0.200 131 D C 1.831 178.140 176.300 0.014 0.000 0.976 131 D CA 0.353 54.358 54.000 0.008 0.000 0.831 131 D CB 0.068 40.877 40.800 0.015 0.000 0.974 131 D HN -0.048 nan 8.370 nan 0.000 0.469 132 V N 0.201 120.133 119.914 0.030 0.000 2.515 132 V HA -0.094 4.026 4.120 0.000 0.000 0.250 132 V C 2.353 178.443 176.094 -0.006 0.000 1.058 132 V CA 1.613 63.935 62.300 0.038 0.000 1.064 132 V CB -0.449 31.452 31.823 0.130 0.000 0.675 132 V HN 0.174 nan 8.190 nan 0.000 0.461 133 R N 0.007 120.496 120.500 -0.018 0.000 2.092 133 R HA -0.184 4.156 4.340 0.000 0.000 0.231 133 R C 2.426 178.709 176.300 -0.028 0.000 1.119 133 R CA 1.991 58.071 56.100 -0.033 0.000 0.970 133 R CB -0.251 30.027 30.300 -0.038 0.000 0.864 133 R HN 0.556 nan 8.270 nan 0.000 0.440 134 K N -0.164 120.225 120.400 -0.019 0.000 2.103 134 K HA -0.039 4.281 4.320 0.000 0.000 0.204 134 K C 1.847 178.436 176.600 -0.018 0.000 1.052 134 K CA 1.150 57.427 56.287 -0.017 0.000 0.945 134 K CB -0.076 32.417 32.500 -0.011 0.000 0.722 134 K HN 0.195 nan 8.250 nan 0.000 0.443 135 A N 1.496 124.306 122.820 -0.017 0.000 1.978 135 A HA -0.134 4.186 4.320 0.000 0.000 0.220 135 A C 2.008 179.574 177.584 -0.030 0.000 1.170 135 A CA 1.424 53.448 52.037 -0.021 0.000 0.636 135 A CB -0.604 18.383 19.000 -0.021 0.000 0.810 135 A HN 0.368 nan 8.150 nan 0.000 0.448 136 I N -0.216 120.333 120.570 -0.035 0.000 2.151 136 I HA -0.256 3.914 4.170 0.000 0.000 0.243 136 I C 2.618 178.716 176.117 -0.033 0.000 1.080 136 I CA 1.345 62.622 61.300 -0.039 0.000 1.339 136 I CB -0.625 37.349 38.000 -0.043 0.000 1.039 136 I HN 0.389 nan 8.210 nan 0.000 0.409 137 G N -0.090 108.693 108.800 -0.028 0.000 2.471 137 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 137 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 137 G C 1.465 176.352 174.900 -0.022 0.000 1.125 137 G CA 0.407 45.492 45.100 -0.024 0.000 0.775 137 G HN 0.441 nan 8.290 nan 0.000 0.548 138 E N -0.125 120.062 120.200 -0.022 0.000 2.452 138 E HA 0.316 4.666 4.350 0.000 0.000 0.197 138 E C 1.203 177.790 176.600 -0.022 0.000 1.022 138 E CA -0.177 56.212 56.400 -0.019 0.000 0.890 138 E CB 0.494 30.184 29.700 -0.017 0.000 0.918 138 E HN 0.294 nan 8.360 nan 0.000 0.496 139 A N 1.839 124.644 122.820 -0.026 0.000 2.457 139 A HA 0.063 4.383 4.320 0.000 0.000 0.298 139 A C 0.892 178.461 177.584 -0.026 0.000 1.288 139 A CA -0.215 51.805 52.037 -0.029 0.000 0.956 139 A CB 0.175 19.153 19.000 -0.036 0.000 1.135 139 A HN -0.074 nan 8.150 nan 0.000 0.535 140 K N 1.432 121.818 120.400 -0.023 0.000 2.217 140 K HA -0.082 4.238 4.320 0.000 0.000 0.202 140 K C 0.185 176.772 176.600 -0.022 0.000 1.051 140 K CA 0.709 56.984 56.287 -0.020 0.000 0.952 140 K CB -0.245 32.245 32.500 -0.017 0.000 0.736 140 K HN 0.831 nan 8.250 nan 0.000 0.453 141 D N 1.778 122.163 120.400 -0.024 0.000 2.339 141 D HA -0.005 4.635 4.640 0.000 0.000 0.256 141 D C 0.438 176.722 176.300 -0.028 0.000 1.214 141 D CA -0.026 53.959 54.000 -0.026 0.000 0.877 141 D CB 0.696 41.479 40.800 -0.029 0.000 1.111 141 D HN -0.086 nan 8.370 nan 0.000 0.478 142 D N 3.201 123.586 120.400 -0.025 0.000 2.116 142 D HA -0.180 4.460 4.640 0.000 0.000 0.193 142 D C 1.074 177.357 176.300 -0.028 0.000 0.998 142 D CA 1.043 55.028 54.000 -0.025 0.000 0.836 142 D CB 0.053 40.840 40.800 -0.022 0.000 0.951 142 D HN 0.547 nan 8.370 nan 0.000 0.449 143 D N 0.018 120.401 120.400 -0.028 0.000 2.123 143 D HA -0.097 4.543 4.640 0.000 0.000 0.196 143 D C 2.041 178.320 176.300 -0.035 0.000 0.992 143 D CA 1.179 55.161 54.000 -0.029 0.000 0.833 143 D CB -0.522 40.261 40.800 -0.029 0.000 0.954 143 D HN 0.167 nan 8.370 nan 0.000 0.455 144 T N 0.575 115.106 114.554 -0.038 0.000 2.746 144 T HA -0.094 4.256 4.350 0.000 0.000 0.267 144 T C 2.008 176.678 174.700 -0.050 0.000 1.039 144 T CA 1.424 63.496 62.100 -0.047 0.000 1.142 144 T CB -0.298 68.542 68.868 -0.047 0.000 0.866 144 T HN 0.195 nan 8.240 nan 0.000 0.444 145 A N 1.485 124.279 122.820 -0.043 0.000 1.940 145 A HA -0.183 4.137 4.320 0.000 0.000 0.219 145 A C 2.063 179.620 177.584 -0.045 0.000 1.176 145 A CA 2.186 54.197 52.037 -0.043 0.000 0.631 145 A CB -0.827 18.151 19.000 -0.036 0.000 0.814 145 A HN 0.553 nan 8.150 nan 0.000 0.446 146 D N -0.340 120.036 120.400 -0.039 0.000 2.097 146 D HA -0.110 4.531 4.640 0.000 0.000 0.197 146 D C 1.720 177.998 176.300 -0.037 0.000 0.984 146 D CA 1.401 55.380 54.000 -0.035 0.000 0.826 146 D CB -0.204 40.579 40.800 -0.027 0.000 0.973 146 D HN 0.475 nan 8.370 nan 0.000 0.460 147 I N 0.148 120.694 120.570 -0.040 0.000 2.208 147 I HA -0.246 3.924 4.170 0.000 0.000 0.245 147 I C 2.288 178.362 176.117 -0.072 0.000 1.097 147 I CA 0.754 62.030 61.300 -0.040 0.000 1.363 147 I CB -0.213 37.755 38.000 -0.052 0.000 1.051 147 I HN 0.153 nan 8.210 nan 0.000 0.413 148 L N -0.179 120.989 121.223 -0.091 0.000 2.141 148 L HA -0.179 4.162 4.340 0.000 0.000 0.209 148 L C 2.546 179.351 176.870 -0.108 0.000 1.094 148 L CA 1.346 56.118 54.840 -0.114 0.000 0.763 148 L CB -0.891 41.114 42.059 -0.090 0.000 0.908 148 L HN 0.272 nan 8.230 nan 0.000 0.437 149 T N -0.159 114.345 114.554 -0.084 0.000 2.812 149 T HA -0.089 4.261 4.350 0.000 0.000 0.264 149 T C 2.049 176.690 174.700 -0.098 0.000 1.042 149 T CA 1.175 63.226 62.100 -0.082 0.000 1.140 149 T CB -0.127 68.705 68.868 -0.060 0.000 0.870 149 T HN 0.426 nan 8.240 nan 0.000 0.445 150 A N 1.480 124.255 122.820 -0.075 0.000 1.902 150 A HA 0.178 4.498 4.320 0.000 0.000 0.217 150 A C 2.620 180.078 177.584 -0.211 0.000 1.181 150 A CA 1.766 53.777 52.037 -0.043 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 -0.876 121.711 122.820 -0.389 0.000 1.898 151 A HA -0.085 4.235 4.320 0.000 0.000 0.216 151 A C 2.489 179.848 177.584 -0.376 0.000 1.181 151 A CA 2.117 53.709 52.037 -0.742 0.000 0.620 151 A CB -0.967 17.761 19.000 -0.453 0.000 0.819 151 A HN 0.565 nan 8.150 nan 0.000 0.442 152 S N -0.661 114.911 115.700 -0.214 0.000 2.368 152 S HA -0.187 4.283 4.470 0.000 0.000 0.225 152 S C 2.191 176.663 174.600 -0.212 0.000 1.030 152 S CA 1.432 59.535 58.200 -0.162 0.000 0.999 152 S CB -0.364 62.770 63.200 -0.111 0.000 0.844 152 S HN 0.596 nan 8.310 nan 0.000 0.459 153 R N 0.500 120.874 120.500 -0.210 0.000 2.091 153 R HA -0.089 4.252 4.340 0.000 0.000 0.238 153 R C 1.979 178.085 176.300 -0.323 0.000 1.136 153 R CA 1.774 57.748 56.100 -0.210 0.000 0.959 153 R CB -0.436 29.775 30.300 -0.148 0.000 0.856 153 R HN 0.433 nan 8.270 nan 0.000 0.437 154 D N 0.269 120.411 120.400 -0.429 0.000 2.097 154 D HA -0.100 4.540 4.640 0.000 0.000 0.197 154 D C 1.950 177.548 176.300 -1.171 0.000 0.984 154 D CA 0.725 54.229 54.000 -0.827 0.000 0.826 154 D CB -0.096 40.303 40.800 -0.668 0.000 0.973 154 D HN 0.020 nan 8.370 nan 0.000 0.460 155 L N 1.157 121.967 121.223 -0.687 0.000 2.042 155 L HA -0.193 4.147 4.340 0.000 0.000 0.210 155 L C 1.690 178.405 176.870 -0.259 0.000 1.076 155 L CA 1.687 56.274 54.840 -0.422 0.000 0.749 155 L CB -0.865 41.041 42.059 -0.255 0.000 0.893 155 L HN 0.035 nan 8.230 nan 0.000 0.432 156 D N -0.663 119.592 120.400 -0.241 0.000 2.144 156 D HA -0.169 4.472 4.640 0.000 0.000 0.200 156 D C 2.175 178.418 176.300 -0.095 0.000 0.978 156 D CA 0.838 54.760 54.000 -0.130 0.000 0.833 156 D CB 0.072 40.792 40.800 -0.133 0.000 0.961 156 D HN 0.254 nan 8.370 nan 0.000 0.470 157 K N -0.164 120.102 120.400 -0.223 0.000 2.025 157 K HA -0.123 4.197 4.320 0.000 0.000 0.207 157 K C 1.868 178.426 176.600 -0.069 0.000 1.049 157 K CA 0.864 57.074 56.287 -0.128 0.000 0.933 157 K CB -0.081 32.252 32.500 -0.279 0.000 0.714 157 K HN -0.033 nan 8.250 nan 0.000 0.438 158 F N 1.331 121.067 119.950 -0.357 0.000 2.134 158 F HA -0.158 4.369 4.527 0.000 0.000 0.299 158 F C 2.213 177.868 175.800 -0.241 0.000 1.097 158 F CA 0.497 58.117 58.000 -0.633 0.000 1.264 158 F CB -1.250 37.128 39.000 -1.037 0.000 1.001 158 F HN 0.083 nan 8.300 nan 0.000 0.479 159 L N -0.339 120.948 121.223 0.107 0.000 2.012 159 L HA -0.211 4.129 4.340 0.000 0.000 0.210 159 L C 2.275 179.261 176.870 0.194 0.000 1.073 159 L CA 1.777 56.693 54.840 0.127 0.000 0.748 159 L CB -1.260 40.882 42.059 0.140 0.000 0.891 159 L HN 0.315 nan 8.230 nan 0.000 0.431 160 W N -0.327 120.992 121.300 0.031 0.000 2.335 160 W HA -0.257 4.403 4.660 0.000 0.000 0.311 160 W C 2.219 178.887 176.519 0.249 0.000 1.213 160 W CA 1.604 59.001 57.345 0.086 0.000 1.274 160 W CB -0.738 28.734 29.460 0.021 0.000 1.148 160 W HN 0.161 nan 8.180 nan 0.000 0.498 161 F N 0.708 120.582 119.950 -0.127 0.000 2.126 161 F HA -0.188 4.339 4.527 0.000 0.000 0.299 161 F C 2.351 178.070 175.800 -0.136 0.000 1.096 161 F CA 1.332 59.164 58.000 -0.279 0.000 1.255 161 F CB -1.422 37.603 39.000 0.043 0.000 0.997 161 F HN -0.068 nan 8.300 nan 0.000 0.479 162 I N -0.218 120.451 120.570 0.164 0.000 2.163 162 I HA -0.276 3.894 4.170 0.000 0.000 0.240 162 I C 2.254 178.385 176.117 0.023 0.000 1.081 162 I CA 1.379 62.706 61.300 0.045 0.000 1.353 162 I CB -0.498 37.481 38.000 -0.034 0.000 1.054 162 I HN 0.109 nan 8.210 nan 0.000 0.407 163 E N 0.048 120.281 120.200 0.055 0.000 2.110 163 E HA -0.225 4.125 4.350 0.000 0.000 0.193 163 E C 2.254 178.872 176.600 0.029 0.000 0.988 163 E CA 1.421 57.858 56.400 0.061 0.000 0.804 163 E CB -0.193 29.575 29.700 0.113 0.000 0.745 163 E HN 0.542 nan 8.360 nan 0.000 0.458 164 C N 1.367 120.653 119.300 -0.023 0.000 2.437 164 C HA -0.013 4.447 4.460 0.000 0.000 0.283 164 C C 1.907 176.847 174.990 -0.083 0.000 1.424 164 C CA 0.202 59.177 59.018 -0.073 0.000 1.782 164 C CB -1.007 26.598 27.740 -0.225 0.000 1.833 164 C HN 0.394 nan 8.230 nan 0.000 0.532 165 N N 0.577 119.229 118.700 -0.081 0.000 2.336 165 N HA 0.202 4.942 4.740 0.000 0.000 0.189 165 N C 0.190 175.681 175.510 -0.031 0.000 1.113 165 N CA 0.348 53.352 53.050 -0.076 0.000 0.858 165 N CB 0.270 38.699 38.487 -0.098 0.000 0.970 165 N HN 0.513 nan 8.380 nan 0.000 0.471 166 I N 1.982 122.546 120.570 -0.009 0.000 2.416 166 I HA 0.035 4.205 4.170 0.000 0.000 0.288 166 I C 0.798 176.921 176.117 0.009 0.000 1.051 166 I CA -0.174 61.132 61.300 0.009 0.000 1.375 166 I CB 0.815 38.829 38.000 0.023 0.000 1.407 166 I HN -0.089 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.206 120.200 0.010 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.406 56.400 0.010 0.000 0.976 167 E CB 0.000 29.706 29.700 0.010 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440