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_F 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 0.000 176.892 176.870 0.037 0.000 1.165 14 L CA 0.000 54.852 54.840 0.021 0.000 0.813 14 L CB 0.000 42.071 42.059 0.019 0.000 0.961 15 L N 1.981 123.224 121.223 0.034 0.000 2.436 15 L HA 0.289 4.630 4.340 0.003 0.000 0.265 15 L C -0.342 176.579 176.870 0.086 0.000 1.168 15 L CA -0.291 54.583 54.840 0.057 0.000 0.815 15 L CB 0.422 42.501 42.059 0.032 0.000 1.109 15 L HN 0.459 nan 8.230 nan 0.000 0.462 16 Y N 1.730 122.027 120.300 -0.004 0.000 2.425 16 Y HA 0.314 4.866 4.550 0.003 0.000 0.331 16 Y C 0.112 176.009 175.900 -0.005 0.000 1.157 16 Y CA -0.003 58.094 58.100 -0.004 0.000 1.372 16 Y CB 0.917 39.374 38.460 -0.004 0.000 1.253 16 Y HN 0.552 nan 8.280 nan 0.000 0.536 17 T N 5.729 119.824 114.554 -0.764 0.000 2.942 17 T HA 0.325 4.677 4.350 0.003 0.000 0.327 17 T C 0.293 174.626 174.700 -0.613 0.000 1.360 17 T CA -0.799 60.829 62.100 -0.786 0.000 1.055 17 T CB 1.106 69.783 68.868 -0.318 0.000 1.261 17 T HN 0.813 nan 8.240 nan 0.000 0.485 18 R N 1.593 121.809 120.500 -0.473 0.000 2.280 18 R HA 0.087 4.429 4.340 0.003 0.000 0.207 18 R C 1.003 177.239 176.300 -0.107 0.000 1.043 18 R CA 0.077 56.067 56.100 -0.183 0.000 1.006 18 R CB -0.052 30.188 30.300 -0.100 0.000 0.885 18 R HN 0.470 nan 8.270 nan 0.000 0.467 19 N N 2.438 121.061 118.700 -0.128 0.000 2.411 19 N HA -0.109 4.633 4.740 0.003 0.000 0.265 19 N C -0.221 175.258 175.510 -0.052 0.000 1.266 19 N CA 0.467 53.470 53.050 -0.078 0.000 0.889 19 N CB 0.803 39.242 38.487 -0.081 0.000 1.069 19 N HN 0.158 nan 8.380 nan 0.000 0.476 20 D N 2.756 123.137 120.400 -0.031 0.000 2.358 20 D HA 0.004 4.646 4.640 0.003 0.000 0.224 20 D C 0.129 176.421 176.300 -0.013 0.000 1.123 20 D CA -0.309 53.681 54.000 -0.016 0.000 0.833 20 D CB -0.282 40.515 40.800 -0.006 0.000 0.946 20 D HN 0.087 nan 8.370 nan 0.000 0.505 21 V N 1.818 121.720 119.914 -0.020 0.000 2.694 21 V HA 0.024 4.146 4.120 0.003 0.000 0.306 21 V C 1.249 177.337 176.094 -0.010 0.000 1.054 21 V CA -0.133 62.158 62.300 -0.016 0.000 1.161 21 V CB 0.593 32.404 31.823 -0.021 0.000 0.916 21 V HN 0.484 nan 8.190 nan 0.000 0.490 22 S N 3.088 118.784 115.700 -0.007 0.000 2.566 22 S HA -0.011 4.461 4.470 0.003 0.000 0.280 22 S C 0.833 175.432 174.600 -0.002 0.000 1.343 22 S CA -0.197 58.002 58.200 -0.002 0.000 1.036 22 S CB 0.525 63.724 63.200 -0.003 0.000 0.866 22 S HN 0.722 nan 8.310 nan 0.000 0.526 23 D N 1.744 122.146 120.400 0.003 0.000 2.133 23 D HA -0.112 4.530 4.640 0.003 0.000 0.195 23 D C 2.097 178.397 176.300 -0.000 0.000 0.997 23 D CA 1.818 55.821 54.000 0.004 0.000 0.840 23 D CB -0.710 40.095 40.800 0.009 0.000 0.947 23 D HN 0.611 nan 8.370 nan 0.000 0.452 24 S N -0.108 115.592 115.700 -0.001 0.000 2.359 24 S HA -0.235 4.237 4.470 0.003 0.000 0.224 24 S C 1.902 176.498 174.600 -0.006 0.000 1.035 24 S CA 1.804 60.002 58.200 -0.003 0.000 1.018 24 S CB -0.150 63.048 63.200 -0.003 0.000 0.876 24 S HN 0.276 nan 8.310 nan 0.000 0.448 25 E N 0.245 120.440 120.200 -0.008 0.000 2.106 25 E HA -0.098 4.254 4.350 0.003 0.000 0.192 25 E C 2.091 178.683 176.600 -0.014 0.000 0.984 25 E CA 1.019 57.413 56.400 -0.011 0.000 0.806 25 E CB -0.034 29.658 29.700 -0.012 0.000 0.750 25 E HN 0.480 nan 8.360 nan 0.000 0.458 26 K N 0.373 120.765 120.400 -0.012 0.000 2.032 26 K HA -0.161 4.161 4.320 0.003 0.000 0.209 26 K C 2.178 178.770 176.600 -0.013 0.000 1.048 26 K CA 1.668 57.946 56.287 -0.015 0.000 0.927 26 K CB -0.030 32.463 32.500 -0.013 0.000 0.712 26 K HN 0.005 nan 8.250 nan 0.000 0.441 27 K N 0.284 120.678 120.400 -0.009 0.000 2.057 27 K HA -0.101 4.221 4.320 0.003 0.000 0.207 27 K C 2.160 178.754 176.600 -0.010 0.000 1.049 27 K CA 1.247 57.529 56.287 -0.008 0.000 0.931 27 K CB -0.103 32.394 32.500 -0.004 0.000 0.714 27 K HN 0.137 nan 8.250 nan 0.000 0.440 28 A N 0.751 123.564 122.820 -0.011 0.000 1.930 28 A HA -0.124 4.198 4.320 0.003 0.000 0.217 28 A C 2.154 179.728 177.584 -0.017 0.000 1.175 28 A CA 1.829 53.859 52.037 -0.013 0.000 0.627 28 A CB -0.759 18.234 19.000 -0.012 0.000 0.815 28 A HN 0.231 nan 8.150 nan 0.000 0.443 29 T N -0.445 114.097 114.554 -0.020 0.000 2.812 29 T HA -0.083 4.268 4.350 0.003 0.000 0.264 29 T C 1.879 176.562 174.700 -0.029 0.000 1.042 29 T CA 1.433 63.517 62.100 -0.026 0.000 1.140 29 T CB -0.371 68.480 68.868 -0.028 0.000 0.870 29 T HN 0.135 nan 8.240 nan 0.000 0.445 30 V N 1.901 121.800 119.914 -0.024 0.000 2.343 30 V HA -0.150 3.972 4.120 0.003 0.000 0.247 30 V C 2.663 178.744 176.094 -0.022 0.000 1.051 30 V CA 1.585 63.870 62.300 -0.024 0.000 1.036 30 V CB -0.541 31.271 31.823 -0.018 0.000 0.654 30 V HN 0.392 nan 8.190 nan 0.000 0.451 31 E N -0.020 120.170 120.200 -0.017 0.000 2.077 31 E HA -0.203 4.149 4.350 0.003 0.000 0.193 31 E C 2.085 178.675 176.600 -0.018 0.000 0.989 31 E CA 1.199 57.591 56.400 -0.014 0.000 0.800 31 E CB -0.672 29.023 29.700 -0.010 0.000 0.746 31 E HN 0.582 nan 8.360 nan 0.000 0.452 32 L N 0.255 121.465 121.223 -0.022 0.000 2.017 32 L HA -0.154 4.187 4.340 0.003 0.000 0.208 32 L C 2.334 179.180 176.870 -0.039 0.000 1.073 32 L CA 1.121 55.944 54.840 -0.027 0.000 0.745 32 L CB -0.192 41.850 42.059 -0.029 0.000 0.894 32 L HN 0.100 nan 8.230 nan 0.000 0.432 33 L N 0.038 121.232 121.223 -0.049 0.000 2.046 33 L HA -0.231 4.110 4.340 0.003 0.000 0.208 33 L C 2.357 179.189 176.870 -0.064 0.000 1.077 33 L CA 1.142 55.940 54.840 -0.070 0.000 0.747 33 L CB -0.736 41.282 42.059 -0.068 0.000 0.896 33 L HN 0.375 nan 8.230 nan 0.000 0.432 34 N N -0.173 118.503 118.700 -0.039 0.000 2.223 34 N HA -0.145 4.596 4.740 0.003 0.000 0.185 34 N C 1.911 177.413 175.510 -0.014 0.000 1.016 34 N CA 0.945 53.979 53.050 -0.026 0.000 0.863 34 N CB -0.140 38.338 38.487 -0.015 0.000 0.983 34 N HN 0.241 nan 8.380 nan 0.000 0.429 35 R N 0.560 121.053 120.500 -0.011 0.000 2.081 35 R HA -0.041 4.301 4.340 0.003 0.000 0.235 35 R C 1.817 178.129 176.300 0.020 0.000 1.131 35 R CA 0.997 57.100 56.100 0.005 0.000 0.960 35 R CB 0.005 30.307 30.300 0.004 0.000 0.856 35 R HN 0.315 nan 8.270 nan 0.000 0.436 36 Q N 0.059 119.854 119.800 -0.008 0.000 2.079 36 Q HA -0.089 4.253 4.340 0.003 0.000 0.200 36 Q C 2.290 178.291 176.000 0.001 0.000 0.974 36 Q CA 1.078 56.877 55.803 -0.008 0.000 0.840 36 Q CB -0.441 28.201 28.738 -0.160 0.000 0.898 36 Q HN 0.171 nan 8.270 nan 0.000 0.430 37 V N 1.435 121.315 119.914 -0.057 0.000 2.332 37 V HA -0.267 3.855 4.120 0.003 0.000 0.248 37 V C 2.370 178.501 176.094 0.062 0.000 1.055 37 V CA 1.515 63.801 62.300 -0.024 0.000 1.038 37 V CB -0.578 31.224 31.823 -0.035 0.000 0.651 37 V HN 0.264 nan 8.190 nan 0.000 0.450 38 I N 0.425 121.026 120.570 0.052 0.000 2.127 38 I HA -0.349 3.823 4.170 0.003 0.000 0.241 38 I C 2.809 178.973 176.117 0.080 0.000 1.075 38 I CA 2.311 63.645 61.300 0.056 0.000 1.334 38 I CB -0.432 37.591 38.000 0.037 0.000 1.040 38 I HN 0.515 nan 8.210 nan 0.000 0.405 39 Q N -0.094 119.771 119.800 0.109 0.000 2.230 39 Q HA -0.152 4.190 4.340 0.003 0.000 0.202 39 Q C 2.057 178.110 176.000 0.087 0.000 0.963 39 Q CA 1.327 57.181 55.803 0.085 0.000 0.866 39 Q CB -0.397 28.380 28.738 0.065 0.000 0.931 39 Q HN 0.322 nan 8.270 nan 0.000 0.452 40 F N 1.397 121.314 119.950 -0.055 0.000 2.163 40 F HA 0.035 4.564 4.527 0.004 0.000 0.297 40 F C 2.044 177.816 175.800 -0.048 0.000 1.094 40 F CA 0.586 58.550 58.000 -0.060 0.000 1.290 40 F CB -0.107 38.875 39.000 -0.031 0.000 1.017 40 F HN 0.006 nan 8.300 nan 0.000 0.483 41 I N -0.404 120.262 120.570 0.160 0.000 2.252 41 I HA -0.279 3.893 4.170 0.003 0.000 0.245 41 I C 2.185 178.316 176.117 0.024 0.000 1.102 41 I CA 1.605 62.951 61.300 0.077 0.000 1.385 41 I CB -0.396 37.641 38.000 0.062 0.000 1.064 41 I HN 0.031 nan 8.210 nan 0.000 0.414 42 D N 0.915 121.325 120.400 0.017 0.000 2.117 42 D HA -0.191 4.451 4.640 0.003 0.000 0.197 42 D C 2.026 178.292 176.300 -0.057 0.000 0.987 42 D CA 1.095 55.090 54.000 -0.008 0.000 0.829 42 D CB -0.025 40.778 40.800 0.006 0.000 0.961 42 D HN 0.101 nan 8.370 nan 0.000 0.460 43 L N 0.437 121.592 121.223 -0.112 0.000 2.083 43 L HA -0.132 4.210 4.340 0.003 0.000 0.209 43 L C 2.347 179.114 176.870 -0.172 0.000 1.083 43 L CA 2.084 56.796 54.840 -0.212 0.000 0.752 43 L CB -0.845 40.949 42.059 -0.442 0.000 0.899 43 L HN 0.147 nan 8.230 nan 0.000 0.433 44 S N -1.389 114.241 115.700 -0.117 0.000 2.402 44 S HA -0.147 4.325 4.470 0.003 0.000 0.229 44 S C 1.997 176.520 174.600 -0.129 0.000 1.021 44 S CA 1.219 59.364 58.200 -0.091 0.000 0.974 44 S CB -0.792 62.390 63.200 -0.030 0.000 0.800 44 S HN 0.489 nan 8.310 nan 0.000 0.484 45 L N 0.483 121.645 121.223 -0.103 0.000 2.072 45 L HA 0.079 4.420 4.340 0.003 0.000 0.205 45 L C 2.610 179.362 176.870 -0.198 0.000 1.079 45 L CA 1.159 55.930 54.840 -0.115 0.000 0.752 45 L CB -0.558 41.479 42.059 -0.035 0.000 0.906 45 L HN 0.286 nan 8.230 nan 0.000 0.436 46 I N -0.426 120.032 120.570 -0.187 0.000 2.286 46 I HA -0.261 3.911 4.170 0.003 0.000 0.248 46 I C 2.490 178.377 176.117 -0.383 0.000 1.115 46 I CA 1.294 62.407 61.300 -0.312 0.000 1.392 46 I CB -0.364 37.518 38.000 -0.197 0.000 1.065 46 I HN 0.254 nan 8.210 nan 0.000 0.418 47 T N 0.545 114.962 114.554 -0.230 0.000 2.684 47 T HA -0.172 4.179 4.350 0.003 0.000 0.267 47 T C 1.993 176.446 174.700 -0.411 0.000 1.036 47 T CA 1.157 63.141 62.100 -0.194 0.000 1.148 47 T CB -0.074 68.754 68.868 -0.067 0.000 0.863 47 T HN 0.182 nan 8.240 nan 0.000 0.436 48 K N 0.780 120.835 120.400 -0.576 0.000 2.103 48 K HA -0.021 4.301 4.320 0.003 0.000 0.204 48 K C 2.456 178.397 176.600 -1.099 0.000 1.052 48 K CA 0.971 56.642 56.287 -1.026 0.000 0.945 48 K CB -0.393 31.382 32.500 -1.208 0.000 0.722 48 K HN 0.278 nan 8.250 nan 0.000 0.443 49 Q N 1.088 120.492 119.800 -0.659 0.000 2.077 49 Q HA -0.140 4.202 4.340 0.003 0.000 0.206 49 Q C 1.826 177.726 176.000 -0.166 0.000 0.989 49 Q CA 2.308 57.964 55.803 -0.246 0.000 0.853 49 Q CB -0.370 28.245 28.738 -0.205 0.000 0.907 49 Q HN 0.263 nan 8.270 nan 0.000 0.418 50 A N -0.591 122.023 122.820 -0.344 0.000 1.873 50 A HA -0.195 4.126 4.320 0.003 0.000 0.215 50 A C 2.027 179.424 177.584 -0.311 0.000 1.186 50 A CA 1.763 53.607 52.037 -0.321 0.000 0.616 50 A CB -1.195 17.707 19.000 -0.163 0.000 0.823 50 A HN 0.801 nan 8.150 nan 0.000 0.442 51 H N -2.632 116.227 119.070 -0.352 0.000 2.387 51 H HA -0.194 4.364 4.556 0.003 0.000 0.299 51 H C 1.770 177.161 175.328 0.105 0.000 1.090 51 H CA 1.863 57.767 56.048 -0.240 0.000 1.332 51 H CB -0.214 29.261 29.762 -0.478 0.000 1.386 51 H HN 0.569 nan 8.280 nan 0.000 0.516 52 W N 1.073 122.433 121.300 0.101 0.000 2.418 52 W HA 0.004 4.665 4.660 0.003 0.000 0.292 52 W C 1.066 177.637 176.519 0.087 0.000 1.213 52 W CA 0.598 57.998 57.345 0.092 0.000 1.283 52 W CB -0.450 29.081 29.460 0.118 0.000 1.119 52 W HN 0.386 nan 8.180 nan 0.000 0.542 53 N N 0.220 119.092 118.700 0.286 0.000 2.251 53 N HA 0.066 4.808 4.740 0.003 0.000 0.217 53 N C 0.321 175.959 175.510 0.214 0.000 1.124 53 N CA 0.203 53.401 53.050 0.247 0.000 0.843 53 N CB 0.004 38.664 38.487 0.288 0.000 1.024 53 N HN 0.215 nan 8.380 nan 0.000 0.501 54 M N 0.201 119.870 119.600 0.115 0.000 2.528 54 M HA 0.570 5.051 4.480 0.003 0.000 0.318 54 M C -0.334 176.093 176.300 0.211 0.000 1.195 54 M CA -0.654 54.764 55.300 0.197 0.000 1.000 54 M CB 1.924 34.583 32.600 0.100 0.000 1.615 54 M HN -0.109 nan 8.290 nan 0.000 0.469 55 R N 0.579 121.187 120.500 0.181 0.000 2.664 55 R HA 0.915 5.257 4.340 0.003 0.000 0.266 55 R C -0.666 175.675 176.300 0.069 0.000 1.046 55 R CA -0.592 55.488 56.100 -0.034 0.000 0.885 55 R CB 1.091 31.299 30.300 -0.154 0.000 1.254 55 R HN 1.309 nan 8.270 nan 0.000 0.465 56 G N 0.264 109.080 108.800 0.026 0.000 2.331 56 G HA2 0.336 4.298 3.960 0.003 0.000 0.479 56 G HA3 0.336 4.298 3.960 0.003 0.000 0.479 56 G C -0.910 174.040 174.900 0.084 0.000 1.262 56 G CA -0.472 44.659 45.100 0.051 0.000 1.029 56 G HN 1.008 nan 8.290 nan 0.000 0.487 57 A N -0.166 122.691 122.820 0.060 0.000 2.565 57 A HA 0.453 4.775 4.320 0.003 0.000 0.237 57 A C 1.363 178.986 177.584 0.064 0.000 1.053 57 A CA 1.857 53.925 52.037 0.051 0.000 0.755 57 A CB -0.275 18.742 19.000 0.029 0.000 0.980 57 A HN 2.576 nan 8.150 nan 0.000 0.506 58 N N 0.026 118.755 118.700 0.049 0.000 2.741 58 N HA -0.241 4.501 4.740 0.003 0.000 0.251 58 N C 0.078 175.608 175.510 0.032 0.000 1.112 58 N CA 1.473 54.533 53.050 0.017 0.000 0.750 58 N CB -1.874 36.601 38.487 -0.020 0.000 1.119 58 N HN 0.810 nan 8.380 nan 0.000 0.561 59 F N 0.741 120.668 119.950 -0.038 0.000 2.046 59 F HA -0.118 4.410 4.527 0.002 0.000 0.297 59 F C 2.126 177.900 175.800 -0.044 0.000 1.123 59 F CA 2.061 60.035 58.000 -0.043 0.000 1.199 59 F CB -0.741 38.219 39.000 -0.067 0.000 0.972 59 F HN 0.195 nan 8.300 nan 0.000 0.474 60 I N 1.025 121.400 120.570 -0.325 0.000 2.163 60 I HA -0.218 3.954 4.170 0.003 0.000 0.243 60 I C 2.420 178.340 176.117 -0.328 0.000 1.085 60 I CA 1.901 62.929 61.300 -0.453 0.000 1.347 60 I CB -1.203 36.736 38.000 -0.101 0.000 1.044 60 I HN 0.257 nan 8.210 nan 0.000 0.408 61 A N -0.664 122.027 122.820 -0.216 0.000 1.930 61 A HA -0.121 4.201 4.320 0.003 0.000 0.217 61 A C 2.363 179.796 177.584 -0.252 0.000 1.175 61 A CA 1.976 53.892 52.037 -0.201 0.000 0.627 61 A CB -1.139 17.762 19.000 -0.166 0.000 0.815 61 A HN 0.331 nan 8.150 nan 0.000 0.443 62 V N -0.672 119.090 119.914 -0.253 0.000 2.379 62 V HA -0.233 3.889 4.120 0.003 0.000 0.245 62 V C 2.424 178.349 176.094 -0.281 0.000 1.044 62 V CA 2.337 64.483 62.300 -0.256 0.000 1.036 62 V CB -0.959 30.764 31.823 -0.168 0.000 0.664 62 V HN 0.850 nan 8.190 nan 0.000 0.453 63 H N 0.819 119.599 119.070 -0.482 0.000 2.319 63 H HA -0.177 4.380 4.556 0.003 0.000 0.299 63 H C 2.274 177.483 175.328 -0.197 0.000 1.092 63 H CA 2.364 58.137 56.048 -0.458 0.000 1.302 63 H CB 0.063 29.201 29.762 -1.040 0.000 1.373 63 H HN 0.522 nan 8.280 nan 0.000 0.497 64 E N -0.180 119.893 120.200 -0.211 0.000 2.107 64 E HA -0.162 4.190 4.350 0.003 0.000 0.191 64 E C 2.349 178.759 176.600 -0.315 0.000 0.982 64 E CA 0.901 57.179 56.400 -0.204 0.000 0.809 64 E CB -0.103 29.518 29.700 -0.132 0.000 0.756 64 E HN 0.543 nan 8.360 nan 0.000 0.459 65 M N 0.903 120.266 119.600 -0.396 0.000 2.080 65 M HA -0.202 4.280 4.480 0.003 0.000 0.260 65 M C 2.020 177.709 176.300 -1.019 0.000 1.068 65 M CA 1.557 56.490 55.300 -0.611 0.000 1.109 65 M CB -0.021 32.225 32.600 -0.589 0.000 1.342 65 M HN 0.111 nan 8.290 nan 0.000 0.405 66 L N -0.020 120.708 121.223 -0.824 0.000 2.141 66 L HA -0.210 4.131 4.340 0.003 0.000 0.209 66 L C 2.062 178.562 176.870 -0.618 0.000 1.094 66 L CA 1.437 55.814 54.840 -0.771 0.000 0.763 66 L CB -0.877 40.908 42.059 -0.456 0.000 0.908 66 L HN 0.393 nan 8.230 nan 0.000 0.437 67 D N 0.232 120.272 120.400 -0.600 0.000 2.117 67 D HA -0.150 4.492 4.640 0.003 0.000 0.197 67 D C 2.188 178.298 176.300 -0.317 0.000 0.987 67 D CA 1.383 55.061 54.000 -0.536 0.000 0.829 67 D CB -0.037 40.515 40.800 -0.413 0.000 0.961 67 D HN 0.181 nan 8.370 nan 0.000 0.460 68 G N -0.688 107.929 108.800 -0.304 0.000 2.422 68 G HA2 -0.236 3.726 3.960 0.003 0.000 0.218 68 G HA3 -0.236 3.726 3.960 0.003 0.000 0.218 68 G C 1.318 176.186 174.900 -0.054 0.000 1.146 68 G CA 0.527 45.534 45.100 -0.154 0.000 0.769 68 G HN 0.219 nan 8.290 nan 0.000 0.547 69 F N 0.990 120.699 119.950 -0.402 0.000 2.134 69 F HA 0.051 4.579 4.527 0.002 0.000 0.299 69 F C 2.652 178.330 175.800 -0.202 0.000 1.097 69 F CA 0.724 58.386 58.000 -0.564 0.000 1.264 69 F CB -0.844 37.804 39.000 -0.586 0.000 1.001 69 F HN 0.068 nan 8.300 nan 0.000 0.479 70 R N 0.572 121.073 120.500 0.001 0.000 2.083 70 R HA -0.159 4.183 4.340 0.003 0.000 0.237 70 R C 2.019 178.328 176.300 0.014 0.000 1.137 70 R CA 2.090 58.170 56.100 -0.034 0.000 0.951 70 R CB -0.917 29.280 30.300 -0.170 0.000 0.851 70 R HN 0.225 nan 8.270 nan 0.000 0.434 71 T N 0.904 115.459 114.554 0.000 0.000 2.684 71 T HA -0.145 4.207 4.350 0.003 0.000 0.267 71 T C 1.840 176.585 174.700 0.074 0.000 1.036 71 T CA 1.738 63.852 62.100 0.024 0.000 1.148 71 T CB -0.349 68.525 68.868 0.010 0.000 0.863 71 T HN 0.455 nan 8.240 nan 0.000 0.436 72 A N 1.115 124.026 122.820 0.152 0.000 1.902 72 A HA 0.029 4.351 4.320 0.003 0.000 0.217 72 A C 2.337 180.091 177.584 0.282 0.000 1.181 72 A CA 1.140 53.315 52.037 0.231 0.000 0.623 72 A CB -0.833 18.479 19.000 0.519 0.000 0.818 72 A HN 0.470 nan 8.150 nan 0.000 0.443 73 L N 0.149 121.571 121.223 0.331 0.000 2.046 73 L HA -0.192 4.150 4.340 0.003 0.000 0.208 73 L C 2.641 179.688 176.870 0.295 0.000 1.077 73 L CA 1.769 56.827 54.840 0.364 0.000 0.747 73 L CB -0.693 41.474 42.059 0.179 0.000 0.896 73 L HN 0.678 nan 8.230 nan 0.000 0.432 74 I N -2.971 117.691 120.570 0.152 0.000 2.493 74 I HA -0.184 3.988 4.170 0.003 0.000 0.254 74 I C 1.623 177.775 176.117 0.057 0.000 1.160 74 I CA 1.354 62.713 61.300 0.098 0.000 1.445 74 I CB -0.515 37.516 38.000 0.052 0.000 1.086 74 I HN 0.170 nan 8.210 nan 0.000 0.433 75 D N 0.878 121.287 120.400 0.016 0.000 2.149 75 D HA -0.127 4.515 4.640 0.003 0.000 0.201 75 D C 2.202 178.444 176.300 -0.096 0.000 0.972 75 D CA 1.199 55.157 54.000 -0.070 0.000 0.835 75 D CB -0.342 40.379 40.800 -0.132 0.000 0.966 75 D HN 0.483 nan 8.370 nan 0.000 0.476 76 H N 0.507 119.615 119.070 0.063 0.000 2.326 76 H HA -0.052 4.505 4.556 0.003 0.000 0.301 76 H C 2.338 177.584 175.328 -0.137 0.000 1.081 76 H CA 0.984 57.024 56.048 -0.014 0.000 1.334 76 H CB -0.265 29.540 29.762 0.072 0.000 1.385 76 H HN 0.190 nan 8.280 nan 0.000 0.504 77 L N 0.084 121.325 121.223 0.030 0.000 2.141 77 L HA -0.019 4.323 4.340 0.003 0.000 0.209 77 L C 1.631 178.467 176.870 -0.056 0.000 1.094 77 L CA 1.691 56.475 54.840 -0.092 0.000 0.763 77 L CB -0.385 41.688 42.059 0.023 0.000 0.908 77 L HN -0.164 nan 8.230 nan 0.000 0.437 78 D N 0.328 120.717 120.400 -0.019 0.000 2.117 78 D HA -0.139 4.502 4.640 0.003 0.000 0.197 78 D C 2.170 178.448 176.300 -0.038 0.000 0.987 78 D CA 1.901 55.887 54.000 -0.023 0.000 0.829 78 D CB -0.280 40.511 40.800 -0.016 0.000 0.961 78 D HN 0.425 nan 8.370 nan 0.000 0.460 79 T N 0.541 115.070 114.554 -0.042 0.000 2.746 79 T HA -0.122 4.230 4.350 0.003 0.000 0.267 79 T C 2.107 176.772 174.700 -0.059 0.000 1.039 79 T CA 0.969 63.044 62.100 -0.042 0.000 1.142 79 T CB -0.119 68.734 68.868 -0.025 0.000 0.866 79 T HN 0.156 nan 8.240 nan 0.000 0.444 80 M N 0.775 120.320 119.600 -0.092 0.000 2.099 80 M HA -0.012 4.470 4.480 0.003 0.000 0.262 80 M C 2.846 179.095 176.300 -0.085 0.000 1.067 80 M CA 1.519 56.748 55.300 -0.117 0.000 1.124 80 M CB -0.442 32.034 32.600 -0.206 0.000 1.353 80 M HN 0.298 nan 8.290 nan 0.000 0.410 81 A N 0.336 123.113 122.820 -0.072 0.000 1.902 81 A HA -0.188 4.134 4.320 0.003 0.000 0.217 81 A C 1.916 179.476 177.584 -0.040 0.000 1.181 81 A CA 1.811 53.819 52.037 -0.049 0.000 0.623 81 A CB -0.735 18.244 19.000 -0.035 0.000 0.818 81 A HN 0.525 nan 8.150 nan 0.000 0.443 82 E N -1.041 119.136 120.200 -0.039 0.000 2.110 82 E HA -0.232 4.120 4.350 0.003 0.000 0.193 82 E C 2.287 178.865 176.600 -0.037 0.000 0.988 82 E CA 1.294 57.674 56.400 -0.034 0.000 0.804 82 E CB -0.112 29.570 29.700 -0.031 0.000 0.745 82 E HN 0.468 nan 8.360 nan 0.000 0.458 83 R N 1.060 121.534 120.500 -0.043 0.000 2.081 83 R HA -0.082 4.260 4.340 0.003 0.000 0.235 83 R C 1.990 178.265 176.300 -0.042 0.000 1.131 83 R CA 1.595 57.669 56.100 -0.043 0.000 0.960 83 R CB -0.643 29.628 30.300 -0.049 0.000 0.856 83 R HN 0.146 nan 8.270 nan 0.000 0.436 84 A N 0.119 122.914 122.820 -0.043 0.000 1.908 84 A HA -0.137 4.185 4.320 0.003 0.000 0.218 84 A C 2.242 179.807 177.584 -0.031 0.000 1.181 84 A CA 2.000 54.015 52.037 -0.037 0.000 0.627 84 A CB -0.964 18.014 19.000 -0.037 0.000 0.818 84 A HN 0.322 nan 8.150 nan 0.000 0.445 85 V N -2.663 117.233 119.914 -0.030 0.000 2.719 85 V HA -0.210 3.911 4.120 0.003 0.000 0.252 85 V C 2.038 178.111 176.094 -0.035 0.000 1.065 85 V CA 2.005 64.288 62.300 -0.028 0.000 1.086 85 V CB -1.117 30.692 31.823 -0.023 0.000 0.700 85 V HN 0.578 nan 8.190 nan 0.000 0.467 86 Q N 0.459 120.236 119.800 -0.039 0.000 2.170 86 Q HA 0.060 4.402 4.340 0.003 0.000 0.203 86 Q C 1.954 177.923 176.000 -0.051 0.000 0.976 86 Q CA 1.694 57.469 55.803 -0.047 0.000 0.858 86 Q CB -0.256 28.456 28.738 -0.043 0.000 0.907 86 Q HN 0.618 nan 8.270 nan 0.000 0.433 87 L N -0.686 120.512 121.223 -0.043 0.000 2.627 87 L HA 0.164 4.506 4.340 0.003 0.000 0.232 87 L C 0.933 177.783 176.870 -0.034 0.000 1.150 87 L CA 0.319 55.136 54.840 -0.040 0.000 0.917 87 L CB -0.067 41.972 42.059 -0.033 0.000 1.104 87 L HN 0.424 nan 8.230 nan 0.000 0.445 88 G N -0.456 108.322 108.800 -0.036 0.000 2.176 88 G HA2 -0.221 3.741 3.960 0.003 0.000 0.253 88 G HA3 -0.221 3.741 3.960 0.003 0.000 0.253 88 G C 0.526 175.419 174.900 -0.012 0.000 0.979 88 G CA -0.148 44.938 45.100 -0.024 0.000 0.641 88 G HN 0.520 nan 8.290 nan 0.000 0.530 89 G N -1.296 107.494 108.800 -0.016 0.000 2.557 89 G HA2 0.634 4.595 3.960 0.003 0.000 0.292 89 G HA3 0.634 4.595 3.960 0.003 0.000 0.292 89 G C -0.327 174.567 174.900 -0.009 0.000 1.237 89 G CA -0.000 45.093 45.100 -0.011 0.000 0.978 89 G HN 0.920 nan 8.290 nan 0.000 0.498 90 V N 0.719 120.629 119.914 -0.007 0.000 2.357 90 V HA 0.569 4.691 4.120 0.003 0.000 0.284 90 V C 0.646 176.736 176.094 -0.008 0.000 1.018 90 V CA -0.784 61.513 62.300 -0.005 0.000 0.841 90 V CB 0.907 32.730 31.823 -0.000 0.000 0.991 90 V HN 1.003 nan 8.190 nan 0.000 0.437 91 A N 6.667 129.481 122.820 -0.010 0.000 2.409 91 A HA 0.685 5.007 4.320 0.003 0.000 0.262 91 A C -0.422 177.159 177.584 -0.005 0.000 1.113 91 A CA -0.140 51.889 52.037 -0.012 0.000 0.790 91 A CB 0.048 19.039 19.000 -0.016 0.000 1.046 91 A HN 0.818 nan 8.150 nan 0.000 0.496 92 L N 3.013 124.234 121.223 -0.004 0.000 2.298 92 L HA 0.597 4.938 4.340 0.003 0.000 0.284 92 L C 0.928 177.803 176.870 0.007 0.000 1.013 92 L CA -0.133 54.709 54.840 0.003 0.000 0.824 92 L CB 1.881 43.942 42.059 0.004 0.000 1.221 92 L HN 0.881 nan 8.230 nan 0.000 0.418 93 G N 0.688 109.494 108.800 0.011 0.000 4.658 93 G HA2 0.109 4.071 3.960 0.003 0.000 0.279 93 G HA3 0.109 4.071 3.960 0.003 0.000 0.279 93 G C 0.243 175.156 174.900 0.020 0.000 0.997 93 G CA -0.019 45.092 45.100 0.017 0.000 0.765 93 G HN 0.512 nan 8.290 nan 0.000 0.442 94 T N -2.815 111.751 114.554 0.019 0.000 2.882 94 T HA 0.364 4.715 4.350 0.003 0.000 0.287 94 T C 1.598 176.313 174.700 0.024 0.000 1.014 94 T CA 0.434 62.547 62.100 0.021 0.000 1.049 94 T CB 1.593 70.472 68.868 0.018 0.000 1.001 94 T HN -0.135 nan 8.240 nan 0.000 0.525 95 T N 1.520 116.090 114.554 0.027 0.000 2.720 95 T HA -0.161 4.190 4.350 0.003 0.000 0.268 95 T C 2.048 176.765 174.700 0.028 0.000 1.037 95 T CA 1.787 63.905 62.100 0.030 0.000 1.144 95 T CB -0.390 68.497 68.868 0.033 0.000 0.864 95 T HN 0.649 nan 8.240 nan 0.000 0.444 96 Q N 0.500 120.314 119.800 0.024 0.000 2.084 96 Q HA -0.027 4.315 4.340 0.003 0.000 0.202 96 Q C 2.534 178.547 176.000 0.021 0.000 0.978 96 Q CA 1.021 56.837 55.803 0.022 0.000 0.844 96 Q CB -0.795 27.954 28.738 0.019 0.000 0.898 96 Q HN 0.363 nan 8.270 nan 0.000 0.426 97 V N 0.328 120.254 119.914 0.020 0.000 2.307 97 V HA -0.224 3.897 4.120 0.003 0.000 0.245 97 V C 2.039 178.146 176.094 0.022 0.000 1.045 97 V CA 1.575 63.886 62.300 0.019 0.000 1.024 97 V CB -0.508 31.325 31.823 0.017 0.000 0.651 97 V HN 0.330 nan 8.190 nan 0.000 0.449 98 I N 0.631 121.216 120.570 0.025 0.000 2.226 98 I HA -0.264 3.907 4.170 0.003 0.000 0.245 98 I C 2.535 178.670 176.117 0.029 0.000 1.100 98 I CA 1.921 63.237 61.300 0.028 0.000 1.374 98 I CB -0.600 37.419 38.000 0.031 0.000 1.057 98 I HN 0.427 nan 8.210 nan 0.000 0.413 99 N N 0.359 119.077 118.700 0.030 0.000 2.166 99 N HA -0.224 4.518 4.740 0.003 0.000 0.186 99 N C 1.993 177.519 175.510 0.027 0.000 1.019 99 N CA 1.829 54.897 53.050 0.031 0.000 0.856 99 N CB 0.067 38.573 38.487 0.031 0.000 0.993 99 N HN 0.288 nan 8.380 nan 0.000 0.426 100 S N -0.091 115.623 115.700 0.024 0.000 2.414 100 S HA 0.043 4.514 4.470 0.003 0.000 0.227 100 S C 1.457 176.068 174.600 0.020 0.000 1.022 100 S CA 0.770 58.982 58.200 0.020 0.000 0.958 100 S CB 0.104 63.315 63.200 0.018 0.000 0.797 100 S HN 0.336 nan 8.310 nan 0.000 0.493 101 K N 0.602 121.015 120.400 0.021 0.000 2.373 101 K HA 0.178 4.500 4.320 0.003 0.000 0.200 101 K C 0.420 177.033 176.600 0.022 0.000 1.054 101 K CA -0.040 56.259 56.287 0.020 0.000 1.065 101 K CB 0.618 33.128 32.500 0.018 0.000 0.886 101 K HN 0.214 nan 8.250 nan 0.000 0.546 102 T N 2.783 117.352 114.554 0.025 0.000 2.928 102 T HA 0.056 4.408 4.350 0.003 0.000 0.305 102 T C -1.578 173.137 174.700 0.024 0.000 1.035 102 T CA -1.286 60.830 62.100 0.026 0.000 1.145 102 T CB 0.718 69.603 68.868 0.029 0.000 0.963 102 T HN 0.046 nan 8.240 nan 0.000 0.545 103 P HA 0.196 nan 4.420 nan 0.000 0.255 103 P C -0.043 177.270 177.300 0.022 0.000 1.248 103 P CA 0.118 63.230 63.100 0.020 0.000 0.807 103 P CB 0.227 31.937 31.700 0.016 0.000 1.150 104 L N 0.892 122.130 121.223 0.025 0.000 2.305 104 L HA 0.308 4.650 4.340 0.003 0.000 0.281 104 L C 0.935 177.834 176.870 0.050 0.000 1.085 104 L CA -0.816 54.046 54.840 0.037 0.000 0.813 104 L CB 0.908 42.988 42.059 0.035 0.000 1.157 104 L HN -0.120 nan 8.230 nan 0.000 0.436 105 K N 2.472 122.904 120.400 0.052 0.000 2.401 105 K HA 0.039 4.361 4.320 0.003 0.000 0.278 105 K C 0.313 176.957 176.600 0.073 0.000 1.018 105 K CA -0.191 56.124 56.287 0.047 0.000 0.981 105 K CB 0.843 33.360 32.500 0.029 0.000 0.933 105 K HN 0.579 nan 8.250 nan 0.000 0.477 106 S N 3.574 119.313 115.700 0.065 0.000 2.702 106 S HA -0.161 4.311 4.470 0.003 0.000 0.314 106 S C -0.598 174.068 174.600 0.110 0.000 1.244 106 S CA -0.117 58.136 58.200 0.090 0.000 1.058 106 S CB -0.108 63.129 63.200 0.061 0.000 0.783 106 S HN 0.462 nan 8.310 nan 0.000 0.503 107 Y N 7.248 127.571 120.300 0.038 0.000 2.359 107 Y HA 0.332 4.883 4.550 0.003 0.000 0.330 107 Y C -1.612 174.311 175.900 0.038 0.000 1.143 107 Y CA -1.842 56.285 58.100 0.044 0.000 1.318 107 Y CB 0.579 39.077 38.460 0.064 0.000 1.234 107 Y HN 0.536 nan 8.280 nan 0.000 0.522 108 P HA 0.005 nan 4.420 nan 0.000 0.267 108 P C -0.022 177.276 177.300 -0.003 0.000 1.209 108 P CA 0.396 63.382 63.100 -0.190 0.000 0.763 108 P CB 0.895 32.398 31.700 -0.327 0.000 0.816 109 L N 2.013 123.267 121.223 0.053 0.000 2.591 109 L HA 0.029 4.371 4.340 0.003 0.000 0.228 109 L C 1.106 177.999 176.870 0.037 0.000 1.133 109 L CA 0.603 55.506 54.840 0.105 0.000 0.880 109 L CB -0.418 41.705 42.059 0.107 0.000 1.033 109 L HN 0.382 nan 8.230 nan 0.000 0.450 110 D N 0.432 120.811 120.400 -0.036 0.000 2.538 110 D HA 0.130 4.772 4.640 0.003 0.000 0.231 110 D C 0.374 176.559 176.300 -0.192 0.000 1.229 110 D CA -0.255 53.706 54.000 -0.064 0.000 0.828 110 D CB -0.217 40.581 40.800 -0.003 0.000 1.035 110 D HN 0.343 nan 8.370 nan 0.000 0.495 111 I N -3.079 117.295 120.570 -0.327 0.000 2.707 111 I HA 0.497 4.669 4.170 0.003 0.000 0.309 111 I C 0.276 176.042 176.117 -0.585 0.000 1.001 111 I CA -0.792 60.273 61.300 -0.392 0.000 1.129 111 I CB 1.813 39.553 38.000 -0.434 0.000 1.308 111 I HN -0.244 nan 8.210 nan 0.000 0.466 112 H N 1.696 120.804 119.070 0.063 0.000 2.998 112 H HA 0.184 4.742 4.556 0.002 0.000 0.223 112 H C 0.036 175.513 175.328 0.247 0.000 0.906 112 H CA -0.188 56.000 56.048 0.233 0.000 1.014 112 H CB 0.145 29.982 29.762 0.125 0.000 1.389 112 H HN 0.687 nan 8.280 nan 0.000 0.467 113 N N 1.734 120.566 118.700 0.220 0.000 2.412 113 N HA -0.061 4.681 4.740 0.003 0.000 0.258 113 N C 1.456 177.104 175.510 0.229 0.000 1.236 113 N CA 0.087 53.242 53.050 0.175 0.000 0.882 113 N CB 1.141 39.681 38.487 0.090 0.000 1.066 113 N HN -0.148 nan 8.380 nan 0.000 0.465 114 V N 2.514 122.558 119.914 0.217 0.000 2.317 114 V HA -0.302 3.819 4.120 0.003 0.000 0.251 114 V C 2.166 178.355 176.094 0.158 0.000 1.065 114 V CA 1.687 64.114 62.300 0.211 0.000 1.049 114 V CB -0.570 31.346 31.823 0.154 0.000 0.651 114 V HN 0.752 nan 8.190 nan 0.000 0.450 115 Q N -0.680 119.181 119.800 0.101 0.000 2.167 115 Q HA -0.185 4.157 4.340 0.003 0.000 0.202 115 Q C 2.034 178.065 176.000 0.053 0.000 0.970 115 Q CA 1.473 57.314 55.803 0.064 0.000 0.855 115 Q CB -0.493 28.269 28.738 0.040 0.000 0.911 115 Q HN 0.659 nan 8.270 nan 0.000 0.438 116 D N -0.350 120.069 120.400 0.032 0.000 2.117 116 D HA -0.110 4.532 4.640 0.003 0.000 0.198 116 D C 1.837 178.109 176.300 -0.045 0.000 0.982 116 D CA 1.014 54.987 54.000 -0.045 0.000 0.828 116 D CB -0.228 40.498 40.800 -0.122 0.000 0.967 116 D HN 0.430 nan 8.370 nan 0.000 0.464 117 H N 0.110 119.227 119.070 0.079 0.000 2.353 117 H HA 0.040 4.598 4.556 0.003 0.000 0.300 117 H C 2.245 177.649 175.328 0.127 0.000 1.090 117 H CA 0.702 56.839 56.048 0.148 0.000 1.327 117 H CB -0.003 29.859 29.762 0.167 0.000 1.383 117 H HN 0.032 nan 8.280 nan 0.000 0.508 118 L N 0.309 121.645 121.223 0.188 0.000 2.046 118 L HA -0.208 4.134 4.340 0.003 0.000 0.208 118 L C 2.170 179.095 176.870 0.091 0.000 1.077 118 L CA 1.411 56.315 54.840 0.107 0.000 0.747 118 L CB -0.242 41.852 42.059 0.059 0.000 0.896 118 L HN 0.234 nan 8.230 nan 0.000 0.432 119 K N -0.452 119.991 120.400 0.072 0.000 2.057 119 K HA -0.144 4.177 4.320 0.003 0.000 0.206 119 K C 2.111 178.751 176.600 0.066 0.000 1.050 119 K CA 1.042 57.360 56.287 0.052 0.000 0.935 119 K CB -0.026 32.486 32.500 0.021 0.000 0.715 119 K HN 0.190 nan 8.250 nan 0.000 0.439 120 E N 0.854 121.095 120.200 0.067 0.000 2.106 120 E HA -0.140 4.212 4.350 0.003 0.000 0.192 120 E C 2.101 178.851 176.600 0.251 0.000 0.984 120 E CA 0.955 57.400 56.400 0.075 0.000 0.806 120 E CB -0.095 29.537 29.700 -0.112 0.000 0.750 120 E HN 0.310 nan 8.360 nan 0.000 0.458 121 L N 0.421 121.822 121.223 0.298 0.000 2.072 121 L HA -0.098 4.244 4.340 0.003 0.000 0.205 121 L C 2.549 179.570 176.870 0.251 0.000 1.079 121 L CA 0.967 55.990 54.840 0.305 0.000 0.752 121 L CB -0.470 41.690 42.059 0.168 0.000 0.906 121 L HN 0.050 nan 8.230 nan 0.000 0.436 122 A N -0.009 122.898 122.820 0.145 0.000 1.908 122 A HA -0.253 4.069 4.320 0.003 0.000 0.218 122 A C 1.908 179.585 177.584 0.154 0.000 1.181 122 A CA 2.102 54.215 52.037 0.127 0.000 0.627 122 A CB -0.562 18.489 19.000 0.084 0.000 0.818 122 A HN 0.349 nan 8.150 nan 0.000 0.445 123 D N -0.591 119.887 120.400 0.130 0.000 2.117 123 D HA -0.125 4.517 4.640 0.003 0.000 0.197 123 D C 2.238 178.609 176.300 0.119 0.000 0.987 123 D CA 1.311 55.373 54.000 0.104 0.000 0.829 123 D CB -0.301 40.543 40.800 0.074 0.000 0.961 123 D HN 0.472 nan 8.370 nan 0.000 0.460 124 R N -0.785 119.814 120.500 0.166 0.000 2.073 124 R HA -0.066 4.276 4.340 0.003 0.000 0.229 124 R C 2.337 178.692 176.300 0.093 0.000 1.120 124 R CA 0.617 56.797 56.100 0.133 0.000 0.967 124 R CB -0.314 30.090 30.300 0.174 0.000 0.862 124 R HN 0.233 nan 8.270 nan 0.000 0.436 125 Y N 0.800 121.110 120.300 0.017 0.000 2.224 125 Y HA -0.181 4.371 4.550 0.004 0.000 0.289 125 Y C 2.456 178.339 175.900 -0.029 0.000 1.146 125 Y CA 1.239 59.326 58.100 -0.022 0.000 1.182 125 Y CB -0.471 37.996 38.460 0.012 0.000 0.983 125 Y HN 0.120 nan 8.280 nan 0.000 0.524 126 A N 0.016 122.923 122.820 0.146 0.000 1.902 126 A HA -0.172 4.149 4.320 0.003 0.000 0.217 126 A C 2.194 179.794 177.584 0.027 0.000 1.181 126 A CA 1.683 53.766 52.037 0.076 0.000 0.623 126 A CB -0.820 18.226 19.000 0.076 0.000 0.818 126 A HN 0.344 nan 8.150 nan 0.000 0.443 127 I N -0.047 120.534 120.570 0.019 0.000 2.163 127 I HA -0.196 3.976 4.170 0.003 0.000 0.243 127 I C 2.546 178.646 176.117 -0.029 0.000 1.085 127 I CA 1.333 62.632 61.300 -0.000 0.000 1.347 127 I CB -1.337 36.665 38.000 0.003 0.000 1.044 127 I HN 0.157 nan 8.210 nan 0.000 0.408 128 V N 1.222 121.087 119.914 -0.081 0.000 2.307 128 V HA -0.224 3.898 4.120 0.003 0.000 0.245 128 V C 2.824 178.856 176.094 -0.103 0.000 1.045 128 V CA 1.733 63.952 62.300 -0.135 0.000 1.024 128 V CB -1.183 30.434 31.823 -0.344 0.000 0.651 128 V HN 0.446 nan 8.190 nan 0.000 0.449 129 A N 0.722 123.480 122.820 -0.104 0.000 1.883 129 A HA -0.256 4.066 4.320 0.003 0.000 0.217 129 A C 2.056 179.618 177.584 -0.037 0.000 1.186 129 A CA 2.261 54.255 52.037 -0.072 0.000 0.624 129 A CB -0.765 18.212 19.000 -0.039 0.000 0.822 129 A HN 0.596 nan 8.150 nan 0.000 0.444 130 N N -0.071 118.617 118.700 -0.020 0.000 2.166 130 N HA -0.141 4.601 4.740 0.003 0.000 0.186 130 N C 1.439 176.943 175.510 -0.009 0.000 1.019 130 N CA 1.690 54.733 53.050 -0.012 0.000 0.856 130 N CB -0.514 37.972 38.487 -0.002 0.000 0.993 130 N HN 0.710 nan 8.380 nan 0.000 0.426 131 D N 0.084 120.481 120.400 -0.004 0.000 2.123 131 D HA -0.055 4.587 4.640 0.003 0.000 0.200 131 D C 1.843 178.151 176.300 0.012 0.000 0.976 131 D CA 0.393 54.396 54.000 0.006 0.000 0.831 131 D CB 0.045 40.853 40.800 0.013 0.000 0.974 131 D HN -0.044 nan 8.370 nan 0.000 0.469 132 V N 0.215 120.146 119.914 0.029 0.000 2.515 132 V HA -0.108 4.014 4.120 0.003 0.000 0.250 132 V C 2.350 178.440 176.094 -0.007 0.000 1.058 132 V CA 1.582 63.903 62.300 0.036 0.000 1.064 132 V CB -0.444 31.454 31.823 0.125 0.000 0.675 132 V HN 0.174 nan 8.190 nan 0.000 0.461 133 R N -0.321 120.168 120.500 -0.020 0.000 2.096 133 R HA -0.162 4.180 4.340 0.003 0.000 0.235 133 R C 2.364 178.647 176.300 -0.028 0.000 1.127 133 R CA 1.843 57.922 56.100 -0.034 0.000 0.968 133 R CB -0.119 30.157 30.300 -0.039 0.000 0.861 133 R HN 0.479 nan 8.270 nan 0.000 0.440 134 K N -0.480 119.908 120.400 -0.019 0.000 2.103 134 K HA -0.000 4.321 4.320 0.003 0.000 0.204 134 K C 1.949 178.538 176.600 -0.018 0.000 1.052 134 K CA 1.070 57.347 56.287 -0.017 0.000 0.945 134 K CB -0.001 32.492 32.500 -0.012 0.000 0.722 134 K HN 0.153 nan 8.250 nan 0.000 0.443 135 A N 1.345 124.155 122.820 -0.017 0.000 2.019 135 A HA -0.144 4.178 4.320 0.003 0.000 0.219 135 A C 2.025 179.592 177.584 -0.029 0.000 1.164 135 A CA 1.173 53.197 52.037 -0.021 0.000 0.644 135 A CB -0.645 18.343 19.000 -0.020 0.000 0.805 135 A HN 0.185 nan 8.150 nan 0.000 0.449 136 I N -0.259 120.291 120.570 -0.033 0.000 2.163 136 I HA -0.246 3.926 4.170 0.003 0.000 0.243 136 I C 2.623 178.721 176.117 -0.032 0.000 1.085 136 I CA 1.344 62.621 61.300 -0.038 0.000 1.347 136 I CB -0.612 37.362 38.000 -0.042 0.000 1.044 136 I HN 0.392 nan 8.210 nan 0.000 0.408 137 G N -0.088 108.696 108.800 -0.028 0.000 2.509 137 G HA2 -0.163 3.799 3.960 0.003 0.000 0.218 137 G HA3 -0.163 3.799 3.960 0.003 0.000 0.218 137 G C 1.457 176.344 174.900 -0.021 0.000 1.124 137 G CA 0.398 45.483 45.100 -0.024 0.000 0.776 137 G HN 0.450 nan 8.290 nan 0.000 0.547 138 E N -0.103 120.084 120.200 -0.022 0.000 2.415 138 E HA 0.290 4.642 4.350 0.003 0.000 0.197 138 E C 1.261 177.848 176.600 -0.021 0.000 1.007 138 E CA -0.137 56.251 56.400 -0.019 0.000 0.890 138 E CB 0.437 30.127 29.700 -0.017 0.000 0.891 138 E HN 0.294 nan 8.360 nan 0.000 0.496 139 A N 2.019 124.823 122.820 -0.025 0.000 2.457 139 A HA 0.046 4.367 4.320 0.003 0.000 0.298 139 A C 0.941 178.510 177.584 -0.025 0.000 1.288 139 A CA -0.184 51.837 52.037 -0.028 0.000 0.956 139 A CB 0.177 19.156 19.000 -0.035 0.000 1.135 139 A HN -0.065 nan 8.150 nan 0.000 0.535 140 K N 1.621 122.008 120.400 -0.022 0.000 2.148 140 K HA -0.095 4.227 4.320 0.003 0.000 0.204 140 K C 0.237 176.824 176.600 -0.021 0.000 1.050 140 K CA 0.814 57.089 56.287 -0.020 0.000 0.942 140 K CB -0.291 32.199 32.500 -0.017 0.000 0.724 140 K HN 0.848 nan 8.250 nan 0.000 0.446 141 D N 1.792 122.178 120.400 -0.023 0.000 2.358 141 D HA -0.013 4.629 4.640 0.003 0.000 0.258 141 D C 0.444 176.729 176.300 -0.027 0.000 1.223 141 D CA -0.023 53.962 54.000 -0.025 0.000 0.886 141 D CB 0.710 41.494 40.800 -0.027 0.000 1.120 141 D HN -0.073 nan 8.370 nan 0.000 0.482 142 D N 3.210 123.595 120.400 -0.024 0.000 2.123 142 D HA -0.174 4.468 4.640 0.003 0.000 0.196 142 D C 1.091 177.374 176.300 -0.027 0.000 0.992 142 D CA 1.008 54.993 54.000 -0.025 0.000 0.833 142 D CB 0.029 40.816 40.800 -0.022 0.000 0.954 142 D HN 0.544 nan 8.370 nan 0.000 0.455 143 D N 0.033 120.416 120.400 -0.027 0.000 2.123 143 D HA -0.101 4.541 4.640 0.003 0.000 0.196 143 D C 2.043 178.323 176.300 -0.034 0.000 0.992 143 D CA 1.225 55.208 54.000 -0.029 0.000 0.833 143 D CB -0.521 40.262 40.800 -0.028 0.000 0.954 143 D HN 0.167 nan 8.370 nan 0.000 0.455 144 T N 0.588 115.120 114.554 -0.037 0.000 2.737 144 T HA -0.097 4.254 4.350 0.003 0.000 0.265 144 T C 2.021 176.692 174.700 -0.048 0.000 1.038 144 T CA 1.489 63.562 62.100 -0.046 0.000 1.144 144 T CB -0.351 68.489 68.868 -0.045 0.000 0.866 144 T HN 0.197 nan 8.240 nan 0.000 0.434 145 A N 1.510 124.306 122.820 -0.041 0.000 1.940 145 A HA -0.208 4.114 4.320 0.003 0.000 0.219 145 A C 2.068 179.626 177.584 -0.044 0.000 1.176 145 A CA 2.273 54.285 52.037 -0.042 0.000 0.631 145 A CB -0.889 18.090 19.000 -0.035 0.000 0.814 145 A HN 0.560 nan 8.150 nan 0.000 0.446 146 D N -0.439 119.938 120.400 -0.038 0.000 2.097 146 D HA -0.103 4.539 4.640 0.003 0.000 0.197 146 D C 1.742 178.020 176.300 -0.037 0.000 0.984 146 D CA 1.372 55.351 54.000 -0.035 0.000 0.826 146 D CB -0.192 40.592 40.800 -0.027 0.000 0.973 146 D HN 0.485 nan 8.370 nan 0.000 0.460 147 I N 0.145 120.691 120.570 -0.039 0.000 2.208 147 I HA -0.248 3.924 4.170 0.003 0.000 0.245 147 I C 2.252 178.328 176.117 -0.069 0.000 1.097 147 I CA 0.760 62.037 61.300 -0.038 0.000 1.363 147 I CB -0.221 37.750 38.000 -0.049 0.000 1.051 147 I HN 0.152 nan 8.210 nan 0.000 0.413 148 L N -0.151 121.020 121.223 -0.086 0.000 2.141 148 L HA -0.174 4.168 4.340 0.003 0.000 0.209 148 L C 2.552 179.361 176.870 -0.102 0.000 1.094 148 L CA 1.296 56.072 54.840 -0.107 0.000 0.763 148 L CB -0.892 41.116 42.059 -0.085 0.000 0.908 148 L HN 0.269 nan 8.230 nan 0.000 0.437 149 T N -0.108 114.397 114.554 -0.081 0.000 2.777 149 T HA -0.105 4.247 4.350 0.003 0.000 0.266 149 T C 2.064 176.705 174.700 -0.099 0.000 1.040 149 T CA 1.230 63.282 62.100 -0.081 0.000 1.141 149 T CB -0.157 68.675 68.868 -0.059 0.000 0.868 149 T HN 0.429 nan 8.240 nan 0.000 0.444 150 A N 1.478 124.251 122.820 -0.078 0.000 1.902 150 A HA 0.161 4.483 4.320 0.003 0.000 0.217 150 A C 2.618 180.072 177.584 -0.218 0.000 1.181 150 A CA 1.806 53.811 52.037 -0.053 0.000 0.623 150 A CB -1.050 17.986 19.000 0.060 0.000 0.818 150 A HN 0.500 nan 8.150 nan 0.000 0.443 151 A N -0.893 121.698 122.820 -0.382 0.000 1.898 151 A HA -0.070 4.252 4.320 0.003 0.000 0.216 151 A C 2.480 179.842 177.584 -0.369 0.000 1.181 151 A CA 2.082 53.679 52.037 -0.733 0.000 0.620 151 A CB -0.889 17.834 19.000 -0.462 0.000 0.819 151 A HN 0.582 nan 8.150 nan 0.000 0.442 152 S N -0.619 114.954 115.700 -0.212 0.000 2.368 152 S HA -0.170 4.302 4.470 0.003 0.000 0.224 152 S C 2.176 176.647 174.600 -0.215 0.000 1.029 152 S CA 1.302 59.404 58.200 -0.163 0.000 0.988 152 S CB -0.365 62.769 63.200 -0.109 0.000 0.838 152 S HN 0.600 nan 8.310 nan 0.000 0.462 153 R N 0.554 120.926 120.500 -0.213 0.000 2.091 153 R HA -0.087 4.254 4.340 0.003 0.000 0.238 153 R C 1.945 178.047 176.300 -0.329 0.000 1.136 153 R CA 1.777 57.748 56.100 -0.215 0.000 0.959 153 R CB -0.444 29.764 30.300 -0.155 0.000 0.856 153 R HN 0.437 nan 8.270 nan 0.000 0.437 154 D N 0.253 120.389 120.400 -0.440 0.000 2.123 154 D HA -0.092 4.550 4.640 0.003 0.000 0.200 154 D C 1.946 177.545 176.300 -1.168 0.000 0.976 154 D CA 0.680 54.177 54.000 -0.839 0.000 0.831 154 D CB -0.061 40.328 40.800 -0.685 0.000 0.974 154 D HN 0.018 nan 8.370 nan 0.000 0.469 155 L N 1.177 121.996 121.223 -0.673 0.000 2.042 155 L HA -0.186 4.156 4.340 0.003 0.000 0.210 155 L C 1.693 178.412 176.870 -0.251 0.000 1.076 155 L CA 1.690 56.280 54.840 -0.417 0.000 0.749 155 L CB -0.878 41.019 42.059 -0.270 0.000 0.893 155 L HN 0.022 nan 8.230 nan 0.000 0.432 156 D N -0.630 119.629 120.400 -0.236 0.000 2.144 156 D HA -0.179 4.463 4.640 0.003 0.000 0.200 156 D C 2.183 178.435 176.300 -0.079 0.000 0.978 156 D CA 0.885 54.810 54.000 -0.124 0.000 0.833 156 D CB 0.062 40.783 40.800 -0.133 0.000 0.961 156 D HN 0.254 nan 8.370 nan 0.000 0.470 157 K N -0.192 120.082 120.400 -0.209 0.000 2.057 157 K HA -0.120 4.201 4.320 0.003 0.000 0.206 157 K C 1.885 178.465 176.600 -0.034 0.000 1.050 157 K CA 0.822 57.043 56.287 -0.110 0.000 0.935 157 K CB -0.085 32.243 32.500 -0.286 0.000 0.715 157 K HN -0.029 nan 8.250 nan 0.000 0.439 158 F N 1.378 121.129 119.950 -0.332 0.000 2.134 158 F HA -0.158 4.370 4.527 0.002 0.000 0.299 158 F C 2.236 177.909 175.800 -0.211 0.000 1.097 158 F CA 0.525 58.167 58.000 -0.597 0.000 1.264 158 F CB -1.233 37.200 39.000 -0.944 0.000 1.001 158 F HN 0.076 nan 8.300 nan 0.000 0.479 159 L N -0.454 120.860 121.223 0.152 0.000 2.042 159 L HA -0.208 4.133 4.340 0.003 0.000 0.210 159 L C 2.278 179.280 176.870 0.219 0.000 1.076 159 L CA 1.749 56.687 54.840 0.163 0.000 0.749 159 L CB -1.170 40.988 42.059 0.164 0.000 0.893 159 L HN 0.302 nan 8.230 nan 0.000 0.432 160 W N -0.385 120.952 121.300 0.062 0.000 2.355 160 W HA -0.254 4.408 4.660 0.003 0.000 0.309 160 W C 2.198 178.882 176.519 0.276 0.000 1.206 160 W CA 1.569 58.983 57.345 0.115 0.000 1.284 160 W CB -0.692 28.801 29.460 0.056 0.000 1.145 160 W HN 0.161 nan 8.180 nan 0.000 0.502 161 F N 0.733 120.608 119.950 -0.124 0.000 2.126 161 F HA -0.200 4.329 4.527 0.003 0.000 0.299 161 F C 2.374 178.097 175.800 -0.129 0.000 1.096 161 F CA 1.407 59.252 58.000 -0.259 0.000 1.255 161 F CB -1.432 37.611 39.000 0.072 0.000 0.997 161 F HN -0.085 nan 8.300 nan 0.000 0.479 162 I N -0.194 120.479 120.570 0.173 0.000 2.142 162 I HA -0.291 3.881 4.170 0.003 0.000 0.240 162 I C 2.246 178.376 176.117 0.021 0.000 1.078 162 I CA 1.500 62.830 61.300 0.051 0.000 1.343 162 I CB -0.562 37.423 38.000 -0.026 0.000 1.046 162 I HN 0.132 nan 8.210 nan 0.000 0.405 163 E N 0.062 120.294 120.200 0.053 0.000 2.153 163 E HA -0.216 4.136 4.350 0.003 0.000 0.194 163 E C 2.257 178.868 176.600 0.019 0.000 0.988 163 E CA 1.363 57.796 56.400 0.056 0.000 0.811 163 E CB -0.181 29.584 29.700 0.108 0.000 0.746 163 E HN 0.546 nan 8.360 nan 0.000 0.466 164 C N 1.331 120.606 119.300 -0.042 0.000 2.437 164 C HA -0.008 4.454 4.460 0.003 0.000 0.283 164 C C 1.931 176.863 174.990 -0.097 0.000 1.424 164 C CA 0.174 59.135 59.018 -0.095 0.000 1.782 164 C CB -0.962 26.624 27.740 -0.257 0.000 1.833 164 C HN 0.400 nan 8.230 nan 0.000 0.532 165 N N 0.649 119.293 118.700 -0.094 0.000 2.336 165 N HA 0.198 4.940 4.740 0.003 0.000 0.189 165 N C 0.193 175.681 175.510 -0.038 0.000 1.113 165 N CA 0.378 53.377 53.050 -0.086 0.000 0.858 165 N CB 0.214 38.637 38.487 -0.106 0.000 0.970 165 N HN 0.516 nan 8.380 nan 0.000 0.471 166 I N 1.894 122.455 120.570 -0.016 0.000 2.416 166 I HA 0.040 4.212 4.170 0.003 0.000 0.288 166 I C 0.860 176.980 176.117 0.004 0.000 1.051 166 I CA -0.187 61.116 61.300 0.004 0.000 1.375 166 I CB 0.838 38.850 38.000 0.019 0.000 1.407 166 I HN -0.094 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.203 120.200 0.006 0.000 2.725 167 E HA 0.000 4.352 4.350 0.003 0.000 0.291 167 E CA 0.000 56.404 56.400 0.006 0.000 0.976 167 E CB 0.000 29.704 29.700 0.007 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440