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_H 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 0.000 176.888 176.870 0.030 0.000 1.165 14 L CA 0.000 54.849 54.840 0.015 0.000 0.813 14 L CB 0.000 42.066 42.059 0.012 0.000 0.961 15 L N 2.205 123.441 121.223 0.022 0.000 2.436 15 L HA 0.291 4.632 4.340 0.001 0.000 0.265 15 L C -0.313 176.587 176.870 0.050 0.000 1.168 15 L CA -0.229 54.636 54.840 0.042 0.000 0.815 15 L CB 0.408 42.479 42.059 0.020 0.000 1.109 15 L HN 0.422 nan 8.230 nan 0.000 0.462 16 Y N 1.793 122.091 120.300 -0.004 0.000 2.511 16 Y HA 0.303 4.853 4.550 0.001 0.000 0.332 16 Y C 0.187 176.084 175.900 -0.005 0.000 1.177 16 Y CA 0.140 58.237 58.100 -0.004 0.000 1.422 16 Y CB 0.828 39.285 38.460 -0.004 0.000 1.271 16 Y HN 0.566 nan 8.280 nan 0.000 0.550 17 T N 5.712 119.587 114.554 -1.132 0.000 2.885 17 T HA 0.333 4.683 4.350 0.001 0.000 0.322 17 T C 0.335 174.536 174.700 -0.833 0.000 1.387 17 T CA -0.799 60.735 62.100 -0.943 0.000 1.041 17 T CB 1.137 69.778 68.868 -0.377 0.000 1.287 17 T HN 0.800 nan 8.240 nan 0.000 0.491 18 R N 1.441 121.625 120.500 -0.525 0.000 2.280 18 R HA 0.094 4.434 4.340 0.001 0.000 0.207 18 R C 0.953 177.176 176.300 -0.128 0.000 1.043 18 R CA 0.037 56.015 56.100 -0.204 0.000 1.006 18 R CB -0.058 30.195 30.300 -0.078 0.000 0.885 18 R HN 0.466 nan 8.270 nan 0.000 0.467 19 N N 2.585 121.194 118.700 -0.152 0.000 2.414 19 N HA -0.105 4.635 4.740 0.001 0.000 0.268 19 N C -0.257 175.209 175.510 -0.074 0.000 1.286 19 N CA 0.429 53.422 53.050 -0.095 0.000 0.896 19 N CB 0.801 39.229 38.487 -0.097 0.000 1.093 19 N HN 0.152 nan 8.380 nan 0.000 0.480 20 D N 2.696 123.070 120.400 -0.044 0.000 2.370 20 D HA 0.002 4.643 4.640 0.001 0.000 0.230 20 D C 0.159 176.446 176.300 -0.022 0.000 1.143 20 D CA -0.311 53.673 54.000 -0.026 0.000 0.834 20 D CB -0.284 40.510 40.800 -0.011 0.000 0.944 20 D HN 0.081 nan 8.370 nan 0.000 0.504 21 V N 1.750 121.647 119.914 -0.028 0.000 2.673 21 V HA 0.034 4.154 4.120 0.001 0.000 0.303 21 V C 1.230 177.313 176.094 -0.018 0.000 1.046 21 V CA -0.178 62.108 62.300 -0.023 0.000 1.126 21 V CB 0.630 32.436 31.823 -0.028 0.000 0.934 21 V HN 0.491 nan 8.190 nan 0.000 0.487 22 S N 3.162 118.854 115.700 -0.012 0.000 2.566 22 S HA -0.011 4.459 4.470 0.001 0.000 0.280 22 S C 0.834 175.429 174.600 -0.007 0.000 1.343 22 S CA -0.190 58.005 58.200 -0.007 0.000 1.036 22 S CB 0.514 63.711 63.200 -0.005 0.000 0.866 22 S HN 0.721 nan 8.310 nan 0.000 0.526 23 D N 1.625 122.024 120.400 -0.001 0.000 2.133 23 D HA -0.109 4.532 4.640 0.001 0.000 0.195 23 D C 2.118 178.416 176.300 -0.003 0.000 0.997 23 D CA 1.809 55.809 54.000 -0.000 0.000 0.840 23 D CB -0.722 40.083 40.800 0.007 0.000 0.947 23 D HN 0.619 nan 8.370 nan 0.000 0.452 24 S N -0.040 115.658 115.700 -0.003 0.000 2.359 24 S HA -0.233 4.238 4.470 0.001 0.000 0.224 24 S C 1.903 176.498 174.600 -0.008 0.000 1.035 24 S CA 1.781 59.978 58.200 -0.005 0.000 1.018 24 S CB -0.142 63.056 63.200 -0.004 0.000 0.876 24 S HN 0.277 nan 8.310 nan 0.000 0.448 25 E N 0.196 120.390 120.200 -0.010 0.000 2.106 25 E HA -0.093 4.258 4.350 0.001 0.000 0.192 25 E C 2.113 178.702 176.600 -0.017 0.000 0.984 25 E CA 0.947 57.339 56.400 -0.014 0.000 0.806 25 E CB -0.037 29.654 29.700 -0.015 0.000 0.750 25 E HN 0.494 nan 8.360 nan 0.000 0.458 26 K N 0.397 120.787 120.400 -0.017 0.000 2.026 26 K HA -0.158 4.163 4.320 0.001 0.000 0.208 26 K C 2.167 178.756 176.600 -0.018 0.000 1.048 26 K CA 1.650 57.924 56.287 -0.020 0.000 0.929 26 K CB -0.006 32.482 32.500 -0.021 0.000 0.713 26 K HN 0.013 nan 8.250 nan 0.000 0.439 27 K N 0.254 120.646 120.400 -0.013 0.000 2.057 27 K HA -0.088 4.232 4.320 0.001 0.000 0.206 27 K C 2.196 178.788 176.600 -0.012 0.000 1.050 27 K CA 1.199 57.479 56.287 -0.011 0.000 0.935 27 K CB -0.112 32.384 32.500 -0.006 0.000 0.715 27 K HN 0.124 nan 8.250 nan 0.000 0.439 28 A N 0.950 123.763 122.820 -0.013 0.000 1.933 28 A HA -0.137 4.183 4.320 0.001 0.000 0.218 28 A C 2.177 179.750 177.584 -0.018 0.000 1.175 28 A CA 1.918 53.946 52.037 -0.014 0.000 0.628 28 A CB -0.834 18.158 19.000 -0.013 0.000 0.814 28 A HN 0.243 nan 8.150 nan 0.000 0.444 29 T N -0.481 114.060 114.554 -0.021 0.000 2.777 29 T HA -0.080 4.271 4.350 0.001 0.000 0.266 29 T C 1.866 176.548 174.700 -0.030 0.000 1.040 29 T CA 1.416 63.500 62.100 -0.028 0.000 1.141 29 T CB -0.368 68.482 68.868 -0.030 0.000 0.868 29 T HN 0.140 nan 8.240 nan 0.000 0.444 30 V N 1.967 121.865 119.914 -0.026 0.000 2.343 30 V HA -0.141 3.979 4.120 0.001 0.000 0.247 30 V C 2.656 178.737 176.094 -0.023 0.000 1.051 30 V CA 1.534 63.818 62.300 -0.026 0.000 1.036 30 V CB -0.533 31.277 31.823 -0.021 0.000 0.654 30 V HN 0.411 nan 8.190 nan 0.000 0.451 31 E N 0.080 120.269 120.200 -0.018 0.000 2.077 31 E HA -0.204 4.147 4.350 0.001 0.000 0.193 31 E C 2.112 178.702 176.600 -0.017 0.000 0.989 31 E CA 1.199 57.591 56.400 -0.014 0.000 0.800 31 E CB -0.681 29.013 29.700 -0.010 0.000 0.746 31 E HN 0.585 nan 8.360 nan 0.000 0.452 32 L N 0.362 121.572 121.223 -0.021 0.000 2.017 32 L HA -0.152 4.188 4.340 0.001 0.000 0.208 32 L C 2.366 179.214 176.870 -0.036 0.000 1.073 32 L CA 1.149 55.974 54.840 -0.025 0.000 0.745 32 L CB -0.212 41.830 42.059 -0.028 0.000 0.894 32 L HN 0.090 nan 8.230 nan 0.000 0.432 33 L N 0.096 121.291 121.223 -0.047 0.000 2.046 33 L HA -0.231 4.110 4.340 0.001 0.000 0.208 33 L C 2.376 179.211 176.870 -0.059 0.000 1.077 33 L CA 1.156 55.956 54.840 -0.068 0.000 0.747 33 L CB -0.751 41.268 42.059 -0.066 0.000 0.896 33 L HN 0.391 nan 8.230 nan 0.000 0.432 34 N N -0.110 118.568 118.700 -0.036 0.000 2.244 34 N HA -0.134 4.606 4.740 0.001 0.000 0.183 34 N C 1.912 177.416 175.510 -0.009 0.000 1.016 34 N CA 0.940 53.977 53.050 -0.022 0.000 0.866 34 N CB -0.121 38.358 38.487 -0.013 0.000 0.980 34 N HN 0.257 nan 8.380 nan 0.000 0.430 35 R N 0.582 121.079 120.500 -0.006 0.000 2.081 35 R HA -0.049 4.292 4.340 0.001 0.000 0.235 35 R C 1.857 178.174 176.300 0.029 0.000 1.131 35 R CA 0.977 57.084 56.100 0.011 0.000 0.960 35 R CB -0.044 30.261 30.300 0.008 0.000 0.856 35 R HN 0.316 nan 8.270 nan 0.000 0.436 36 Q N 0.130 119.933 119.800 0.005 0.000 2.079 36 Q HA -0.083 4.258 4.340 0.001 0.000 0.200 36 Q C 2.318 178.338 176.000 0.034 0.000 0.974 36 Q CA 1.072 56.885 55.803 0.017 0.000 0.840 36 Q CB -0.466 28.188 28.738 -0.140 0.000 0.898 36 Q HN 0.166 nan 8.270 nan 0.000 0.430 37 V N 1.430 121.322 119.914 -0.037 0.000 2.332 37 V HA -0.267 3.854 4.120 0.001 0.000 0.248 37 V C 2.367 178.505 176.094 0.072 0.000 1.055 37 V CA 1.528 63.823 62.300 -0.008 0.000 1.038 37 V CB -0.584 31.223 31.823 -0.026 0.000 0.651 37 V HN 0.265 nan 8.190 nan 0.000 0.450 38 I N 0.450 121.055 120.570 0.059 0.000 2.127 38 I HA -0.347 3.823 4.170 0.001 0.000 0.241 38 I C 2.802 178.967 176.117 0.080 0.000 1.075 38 I CA 2.287 63.623 61.300 0.059 0.000 1.334 38 I CB -0.434 37.590 38.000 0.040 0.000 1.040 38 I HN 0.515 nan 8.210 nan 0.000 0.405 39 Q N -0.089 119.776 119.800 0.109 0.000 2.230 39 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 39 Q C 2.044 178.085 176.000 0.070 0.000 0.963 39 Q CA 1.333 57.183 55.803 0.077 0.000 0.866 39 Q CB -0.414 28.357 28.738 0.055 0.000 0.931 39 Q HN 0.321 nan 8.270 nan 0.000 0.452 40 F N 1.374 121.292 119.950 -0.053 0.000 2.206 40 F HA 0.036 4.564 4.527 0.001 0.000 0.298 40 F C 2.024 177.797 175.800 -0.045 0.000 1.090 40 F CA 0.628 58.594 58.000 -0.056 0.000 1.323 40 F CB -0.074 38.910 39.000 -0.026 0.000 1.028 40 F HN 0.012 nan 8.300 nan 0.000 0.492 41 I N -0.444 120.218 120.570 0.153 0.000 2.202 41 I HA -0.274 3.897 4.170 0.001 0.000 0.242 41 I C 2.198 178.326 176.117 0.018 0.000 1.091 41 I CA 1.604 62.948 61.300 0.073 0.000 1.368 41 I CB -0.439 37.597 38.000 0.059 0.000 1.058 41 I HN 0.025 nan 8.210 nan 0.000 0.410 42 D N 1.025 121.431 120.400 0.011 0.000 2.117 42 D HA -0.201 4.439 4.640 0.001 0.000 0.197 42 D C 2.026 178.286 176.300 -0.067 0.000 0.987 42 D CA 1.170 55.161 54.000 -0.015 0.000 0.829 42 D CB -0.037 40.762 40.800 -0.002 0.000 0.961 42 D HN 0.103 nan 8.370 nan 0.000 0.460 43 L N 0.374 121.523 121.223 -0.123 0.000 2.083 43 L HA -0.122 4.219 4.340 0.001 0.000 0.209 43 L C 2.362 179.124 176.870 -0.181 0.000 1.083 43 L CA 2.045 56.750 54.840 -0.225 0.000 0.752 43 L CB -0.862 40.927 42.059 -0.450 0.000 0.899 43 L HN 0.150 nan 8.230 nan 0.000 0.433 44 S N -1.340 114.287 115.700 -0.121 0.000 2.402 44 S HA -0.155 4.316 4.470 0.001 0.000 0.229 44 S C 2.012 176.531 174.600 -0.135 0.000 1.021 44 S CA 1.238 59.382 58.200 -0.093 0.000 0.974 44 S CB -0.752 62.432 63.200 -0.027 0.000 0.800 44 S HN 0.483 nan 8.310 nan 0.000 0.484 45 L N 0.474 121.631 121.223 -0.109 0.000 2.072 45 L HA 0.065 4.405 4.340 0.001 0.000 0.205 45 L C 2.635 179.382 176.870 -0.204 0.000 1.079 45 L CA 1.221 55.990 54.840 -0.119 0.000 0.752 45 L CB -0.551 41.484 42.059 -0.039 0.000 0.906 45 L HN 0.303 nan 8.230 nan 0.000 0.436 46 I N -0.432 120.017 120.570 -0.200 0.000 2.286 46 I HA -0.274 3.896 4.170 0.001 0.000 0.248 46 I C 2.498 178.370 176.117 -0.408 0.000 1.115 46 I CA 1.363 62.461 61.300 -0.336 0.000 1.392 46 I CB -0.406 37.454 38.000 -0.232 0.000 1.065 46 I HN 0.258 nan 8.210 nan 0.000 0.418 47 T N 0.595 115.000 114.554 -0.248 0.000 2.684 47 T HA -0.179 4.171 4.350 0.001 0.000 0.267 47 T C 1.984 176.430 174.700 -0.424 0.000 1.036 47 T CA 1.187 63.160 62.100 -0.211 0.000 1.148 47 T CB -0.088 68.731 68.868 -0.080 0.000 0.863 47 T HN 0.199 nan 8.240 nan 0.000 0.436 48 K N 0.740 120.790 120.400 -0.584 0.000 2.103 48 K HA -0.027 4.294 4.320 0.001 0.000 0.204 48 K C 2.463 178.421 176.600 -1.070 0.000 1.052 48 K CA 0.950 56.623 56.287 -1.023 0.000 0.945 48 K CB -0.364 31.416 32.500 -1.199 0.000 0.722 48 K HN 0.275 nan 8.250 nan 0.000 0.443 49 Q N 1.120 120.538 119.800 -0.637 0.000 2.077 49 Q HA -0.143 4.197 4.340 0.001 0.000 0.206 49 Q C 1.812 177.714 176.000 -0.163 0.000 0.989 49 Q CA 2.273 57.940 55.803 -0.227 0.000 0.853 49 Q CB -0.345 28.281 28.738 -0.185 0.000 0.907 49 Q HN 0.266 nan 8.270 nan 0.000 0.418 50 A N -0.585 122.018 122.820 -0.361 0.000 1.873 50 A HA -0.187 4.133 4.320 0.001 0.000 0.215 50 A C 2.023 179.386 177.584 -0.368 0.000 1.186 50 A CA 1.724 53.524 52.037 -0.395 0.000 0.616 50 A CB -1.197 17.660 19.000 -0.238 0.000 0.823 50 A HN 0.801 nan 8.150 nan 0.000 0.442 51 H N -2.535 116.297 119.070 -0.397 0.000 2.387 51 H HA -0.199 4.358 4.556 0.001 0.000 0.299 51 H C 1.779 177.139 175.328 0.053 0.000 1.099 51 H CA 1.905 57.772 56.048 -0.302 0.000 1.315 51 H CB -0.227 29.212 29.762 -0.539 0.000 1.380 51 H HN 0.574 nan 8.280 nan 0.000 0.513 52 W N 1.053 122.384 121.300 0.053 0.000 2.388 52 W HA -0.003 4.657 4.660 0.000 0.000 0.294 52 W C 1.093 177.671 176.519 0.098 0.000 1.212 52 W CA 0.590 57.981 57.345 0.076 0.000 1.271 52 W CB -0.476 29.055 29.460 0.117 0.000 1.126 52 W HN 0.392 nan 8.180 nan 0.000 0.535 53 N N 0.228 119.108 118.700 0.300 0.000 2.251 53 N HA 0.064 4.805 4.740 0.001 0.000 0.217 53 N C 0.352 176.048 175.510 0.311 0.000 1.124 53 N CA 0.225 53.451 53.050 0.294 0.000 0.843 53 N CB 0.027 38.700 38.487 0.309 0.000 1.024 53 N HN 0.214 nan 8.380 nan 0.000 0.501 54 M N 0.230 119.951 119.600 0.202 0.000 2.528 54 M HA 0.569 5.049 4.480 0.001 0.000 0.318 54 M C -0.277 176.206 176.300 0.305 0.000 1.195 54 M CA -0.671 54.809 55.300 0.301 0.000 1.000 54 M CB 1.911 34.630 32.600 0.198 0.000 1.615 54 M HN -0.111 nan 8.290 nan 0.000 0.469 55 R N 0.434 121.081 120.500 0.244 0.000 2.690 55 R HA 0.911 5.251 4.340 0.001 0.000 0.269 55 R C -0.655 175.700 176.300 0.091 0.000 1.037 55 R CA -0.574 55.536 56.100 0.017 0.000 0.877 55 R CB 1.062 31.280 30.300 -0.137 0.000 1.255 55 R HN 1.304 nan 8.270 nan 0.000 0.467 56 G N 0.258 109.083 108.800 0.042 0.000 2.331 56 G HA2 0.333 4.294 3.960 0.001 0.000 0.479 56 G HA3 0.333 4.294 3.960 0.001 0.000 0.479 56 G C -0.957 173.995 174.900 0.087 0.000 1.262 56 G CA -0.469 44.665 45.100 0.057 0.000 1.029 56 G HN 1.004 nan 8.290 nan 0.000 0.487 57 A N -0.198 122.659 122.820 0.062 0.000 2.540 57 A HA 0.480 4.801 4.320 0.001 0.000 0.239 57 A C 1.330 178.952 177.584 0.063 0.000 1.061 57 A CA 1.784 53.852 52.037 0.052 0.000 0.758 57 A CB -0.227 18.790 19.000 0.029 0.000 0.991 57 A HN 2.545 nan 8.150 nan 0.000 0.502 58 N N 0.026 118.756 118.700 0.049 0.000 2.782 58 N HA -0.239 4.502 4.740 0.001 0.000 0.251 58 N C 0.089 175.614 175.510 0.026 0.000 1.101 58 N CA 1.444 54.503 53.050 0.015 0.000 0.764 58 N CB -1.916 36.558 38.487 -0.022 0.000 1.122 58 N HN 0.803 nan 8.380 nan 0.000 0.561 59 F N 0.767 120.695 119.950 -0.037 0.000 2.025 59 F HA -0.133 4.395 4.527 0.001 0.000 0.297 59 F C 2.131 177.906 175.800 -0.042 0.000 1.132 59 F CA 2.116 60.092 58.000 -0.040 0.000 1.191 59 F CB -0.731 38.231 39.000 -0.062 0.000 0.963 59 F HN 0.197 nan 8.300 nan 0.000 0.481 60 I N 0.969 121.355 120.570 -0.307 0.000 2.163 60 I HA -0.209 3.961 4.170 0.001 0.000 0.243 60 I C 2.412 178.344 176.117 -0.308 0.000 1.085 60 I CA 1.890 62.937 61.300 -0.422 0.000 1.347 60 I CB -1.150 36.806 38.000 -0.073 0.000 1.044 60 I HN 0.261 nan 8.210 nan 0.000 0.408 61 A N -0.684 122.012 122.820 -0.206 0.000 1.930 61 A HA -0.110 4.210 4.320 0.001 0.000 0.217 61 A C 2.363 179.797 177.584 -0.250 0.000 1.175 61 A CA 1.893 53.812 52.037 -0.197 0.000 0.627 61 A CB -1.119 17.782 19.000 -0.165 0.000 0.815 61 A HN 0.325 nan 8.150 nan 0.000 0.443 62 V N -0.614 119.146 119.914 -0.256 0.000 2.358 62 V HA -0.256 3.865 4.120 0.001 0.000 0.246 62 V C 2.435 178.351 176.094 -0.298 0.000 1.047 62 V CA 2.405 64.546 62.300 -0.266 0.000 1.035 62 V CB -0.981 30.734 31.823 -0.181 0.000 0.658 62 V HN 0.848 nan 8.190 nan 0.000 0.452 63 H N 0.770 119.542 119.070 -0.496 0.000 2.319 63 H HA -0.199 4.358 4.556 0.001 0.000 0.297 63 H C 2.284 177.480 175.328 -0.220 0.000 1.097 63 H CA 2.438 58.197 56.048 -0.482 0.000 1.285 63 H CB 0.031 29.178 29.762 -1.025 0.000 1.368 63 H HN 0.533 nan 8.280 nan 0.000 0.495 64 E N -0.219 119.860 120.200 -0.202 0.000 2.107 64 E HA -0.169 4.182 4.350 0.001 0.000 0.191 64 E C 2.366 178.784 176.600 -0.303 0.000 0.982 64 E CA 0.952 57.238 56.400 -0.190 0.000 0.809 64 E CB -0.112 29.517 29.700 -0.119 0.000 0.756 64 E HN 0.554 nan 8.360 nan 0.000 0.459 65 M N 0.886 120.255 119.600 -0.386 0.000 2.080 65 M HA -0.196 4.285 4.480 0.001 0.000 0.260 65 M C 2.024 177.729 176.300 -0.991 0.000 1.068 65 M CA 1.537 56.488 55.300 -0.582 0.000 1.109 65 M CB -0.012 32.247 32.600 -0.569 0.000 1.342 65 M HN 0.112 nan 8.290 nan 0.000 0.405 66 L N 0.075 120.794 121.223 -0.841 0.000 2.131 66 L HA -0.223 4.118 4.340 0.001 0.000 0.210 66 L C 2.067 178.555 176.870 -0.637 0.000 1.092 66 L CA 1.551 55.898 54.840 -0.821 0.000 0.759 66 L CB -0.880 40.884 42.059 -0.491 0.000 0.903 66 L HN 0.405 nan 8.230 nan 0.000 0.435 67 D N 0.129 120.178 120.400 -0.584 0.000 2.117 67 D HA -0.151 4.489 4.640 0.001 0.000 0.197 67 D C 2.176 178.283 176.300 -0.322 0.000 0.987 67 D CA 1.368 55.053 54.000 -0.524 0.000 0.829 67 D CB -0.029 40.534 40.800 -0.395 0.000 0.961 67 D HN 0.192 nan 8.370 nan 0.000 0.460 68 G N -0.703 107.916 108.800 -0.301 0.000 2.422 68 G HA2 -0.227 3.733 3.960 0.001 0.000 0.218 68 G HA3 -0.227 3.733 3.960 0.001 0.000 0.218 68 G C 1.310 176.167 174.900 -0.071 0.000 1.146 68 G CA 0.445 45.455 45.100 -0.151 0.000 0.769 68 G HN 0.213 nan 8.290 nan 0.000 0.547 69 F N 1.075 120.771 119.950 -0.423 0.000 2.134 69 F HA 0.031 4.558 4.527 0.001 0.000 0.299 69 F C 2.656 178.318 175.800 -0.231 0.000 1.097 69 F CA 0.823 58.449 58.000 -0.623 0.000 1.264 69 F CB -0.834 37.793 39.000 -0.622 0.000 1.001 69 F HN 0.082 nan 8.300 nan 0.000 0.479 70 R N 0.667 121.155 120.500 -0.021 0.000 2.083 70 R HA -0.154 4.186 4.340 0.001 0.000 0.237 70 R C 2.008 178.313 176.300 0.008 0.000 1.137 70 R CA 2.072 58.145 56.100 -0.044 0.000 0.951 70 R CB -0.974 29.216 30.300 -0.184 0.000 0.851 70 R HN 0.219 nan 8.270 nan 0.000 0.434 71 T N 1.026 115.575 114.554 -0.008 0.000 2.684 71 T HA -0.151 4.199 4.350 0.001 0.000 0.267 71 T C 1.840 176.584 174.700 0.073 0.000 1.036 71 T CA 1.838 63.950 62.100 0.019 0.000 1.148 71 T CB -0.375 68.496 68.868 0.004 0.000 0.863 71 T HN 0.466 nan 8.240 nan 0.000 0.436 72 A N 1.078 123.989 122.820 0.151 0.000 1.902 72 A HA 0.023 4.344 4.320 0.001 0.000 0.217 72 A C 2.330 180.093 177.584 0.297 0.000 1.181 72 A CA 1.172 53.354 52.037 0.242 0.000 0.623 72 A CB -0.829 18.500 19.000 0.549 0.000 0.818 72 A HN 0.479 nan 8.150 nan 0.000 0.443 73 L N 0.125 121.554 121.223 0.344 0.000 2.046 73 L HA -0.185 4.155 4.340 0.001 0.000 0.208 73 L C 2.621 179.671 176.870 0.300 0.000 1.077 73 L CA 1.708 56.776 54.840 0.380 0.000 0.747 73 L CB -0.687 41.496 42.059 0.208 0.000 0.896 73 L HN 0.675 nan 8.230 nan 0.000 0.432 74 I N -3.066 117.597 120.570 0.155 0.000 2.546 74 I HA -0.167 4.003 4.170 0.001 0.000 0.255 74 I C 1.631 177.781 176.117 0.055 0.000 1.163 74 I CA 1.291 62.650 61.300 0.097 0.000 1.457 74 I CB -0.489 37.542 38.000 0.050 0.000 1.092 74 I HN 0.146 nan 8.210 nan 0.000 0.434 75 D N 0.982 121.391 120.400 0.015 0.000 2.123 75 D HA -0.138 4.502 4.640 0.001 0.000 0.200 75 D C 2.213 178.451 176.300 -0.104 0.000 0.976 75 D CA 1.258 55.212 54.000 -0.075 0.000 0.831 75 D CB -0.360 40.353 40.800 -0.146 0.000 0.974 75 D HN 0.462 nan 8.370 nan 0.000 0.469 76 H N 0.415 119.518 119.070 0.056 0.000 2.321 76 H HA -0.065 4.491 4.556 0.001 0.000 0.300 76 H C 2.336 177.572 175.328 -0.153 0.000 1.087 76 H CA 1.087 57.119 56.048 -0.027 0.000 1.319 76 H CB -0.346 29.449 29.762 0.055 0.000 1.379 76 H HN 0.200 nan 8.280 nan 0.000 0.501 77 L N 0.019 121.251 121.223 0.015 0.000 2.141 77 L HA -0.015 4.325 4.340 0.001 0.000 0.209 77 L C 1.652 178.488 176.870 -0.057 0.000 1.094 77 L CA 1.685 56.470 54.840 -0.092 0.000 0.763 77 L CB -0.365 41.712 42.059 0.031 0.000 0.908 77 L HN -0.163 nan 8.230 nan 0.000 0.437 78 D N 0.401 120.787 120.400 -0.022 0.000 2.117 78 D HA -0.144 4.496 4.640 0.001 0.000 0.197 78 D C 2.182 178.457 176.300 -0.041 0.000 0.987 78 D CA 1.959 55.944 54.000 -0.026 0.000 0.829 78 D CB -0.345 40.444 40.800 -0.018 0.000 0.961 78 D HN 0.423 nan 8.370 nan 0.000 0.460 79 T N 0.691 115.217 114.554 -0.046 0.000 2.720 79 T HA -0.141 4.210 4.350 0.001 0.000 0.268 79 T C 2.119 176.782 174.700 -0.062 0.000 1.037 79 T CA 1.036 63.108 62.100 -0.046 0.000 1.144 79 T CB -0.146 68.702 68.868 -0.033 0.000 0.864 79 T HN 0.156 nan 8.240 nan 0.000 0.444 80 M N 0.760 120.303 119.600 -0.095 0.000 2.132 80 M HA -0.013 4.468 4.480 0.001 0.000 0.263 80 M C 2.827 179.076 176.300 -0.085 0.000 1.065 80 M CA 1.520 56.749 55.300 -0.118 0.000 1.122 80 M CB -0.422 32.057 32.600 -0.202 0.000 1.365 80 M HN 0.302 nan 8.290 nan 0.000 0.411 81 A N 0.298 123.076 122.820 -0.071 0.000 1.902 81 A HA -0.179 4.142 4.320 0.001 0.000 0.217 81 A C 1.917 179.477 177.584 -0.040 0.000 1.181 81 A CA 1.747 53.755 52.037 -0.048 0.000 0.623 81 A CB -0.707 18.273 19.000 -0.034 0.000 0.818 81 A HN 0.521 nan 8.150 nan 0.000 0.443 82 E N -0.981 119.196 120.200 -0.039 0.000 2.110 82 E HA -0.231 4.119 4.350 0.001 0.000 0.193 82 E C 2.273 178.850 176.600 -0.039 0.000 0.988 82 E CA 1.296 57.675 56.400 -0.035 0.000 0.804 82 E CB -0.115 29.566 29.700 -0.032 0.000 0.745 82 E HN 0.483 nan 8.360 nan 0.000 0.458 83 R N 1.092 121.565 120.500 -0.045 0.000 2.081 83 R HA -0.090 4.251 4.340 0.001 0.000 0.235 83 R C 2.024 178.298 176.300 -0.044 0.000 1.131 83 R CA 1.572 57.645 56.100 -0.045 0.000 0.960 83 R CB -0.610 29.659 30.300 -0.051 0.000 0.856 83 R HN 0.146 nan 8.270 nan 0.000 0.436 84 A N 0.152 122.946 122.820 -0.044 0.000 1.908 84 A HA -0.154 4.166 4.320 0.001 0.000 0.218 84 A C 2.254 179.817 177.584 -0.035 0.000 1.181 84 A CA 2.095 54.109 52.037 -0.039 0.000 0.627 84 A CB -1.026 17.952 19.000 -0.037 0.000 0.818 84 A HN 0.331 nan 8.150 nan 0.000 0.445 85 V N -2.678 117.216 119.914 -0.033 0.000 2.667 85 V HA -0.217 3.903 4.120 0.001 0.000 0.252 85 V C 2.059 178.129 176.094 -0.039 0.000 1.065 85 V CA 2.050 64.331 62.300 -0.031 0.000 1.083 85 V CB -1.136 30.673 31.823 -0.025 0.000 0.692 85 V HN 0.578 nan 8.190 nan 0.000 0.468 86 Q N 0.440 120.215 119.800 -0.042 0.000 2.170 86 Q HA 0.068 4.409 4.340 0.001 0.000 0.203 86 Q C 1.955 177.920 176.000 -0.059 0.000 0.976 86 Q CA 1.667 57.439 55.803 -0.050 0.000 0.858 86 Q CB -0.254 28.456 28.738 -0.046 0.000 0.907 86 Q HN 0.622 nan 8.270 nan 0.000 0.433 87 L N -0.679 120.513 121.223 -0.050 0.000 2.627 87 L HA 0.162 4.503 4.340 0.001 0.000 0.232 87 L C 0.915 177.756 176.870 -0.048 0.000 1.150 87 L CA 0.327 55.137 54.840 -0.050 0.000 0.917 87 L CB -0.129 41.905 42.059 -0.041 0.000 1.104 87 L HN 0.426 nan 8.230 nan 0.000 0.445 88 G N -0.358 108.412 108.800 -0.050 0.000 2.157 88 G HA2 -0.219 3.741 3.960 0.001 0.000 0.248 88 G HA3 -0.219 3.741 3.960 0.001 0.000 0.248 88 G C 0.507 175.393 174.900 -0.022 0.000 0.979 88 G CA -0.124 44.953 45.100 -0.039 0.000 0.650 88 G HN 0.523 nan 8.290 nan 0.000 0.529 89 G N -1.388 107.398 108.800 -0.023 0.000 2.537 89 G HA2 0.653 4.613 3.960 0.001 0.000 0.297 89 G HA3 0.653 4.613 3.960 0.001 0.000 0.297 89 G C -0.399 174.493 174.900 -0.013 0.000 1.310 89 G CA -0.032 45.059 45.100 -0.016 0.000 1.027 89 G HN 0.932 nan 8.290 nan 0.000 0.505 90 V N 0.681 120.589 119.914 -0.009 0.000 2.378 90 V HA 0.579 4.700 4.120 0.001 0.000 0.288 90 V C 0.604 176.693 176.094 -0.009 0.000 1.016 90 V CA -0.816 61.480 62.300 -0.007 0.000 0.840 90 V CB 0.905 32.727 31.823 -0.002 0.000 0.994 90 V HN 1.012 nan 8.190 nan 0.000 0.431 91 A N 6.618 129.431 122.820 -0.011 0.000 2.409 91 A HA 0.705 5.025 4.320 0.001 0.000 0.262 91 A C -0.433 177.148 177.584 -0.005 0.000 1.113 91 A CA -0.117 51.912 52.037 -0.012 0.000 0.790 91 A CB 0.053 19.043 19.000 -0.016 0.000 1.046 91 A HN 0.819 nan 8.150 nan 0.000 0.496 92 L N 2.876 124.097 121.223 -0.003 0.000 2.298 92 L HA 0.616 4.956 4.340 0.001 0.000 0.284 92 L C 0.895 177.770 176.870 0.008 0.000 1.013 92 L CA -0.121 54.721 54.840 0.003 0.000 0.824 92 L CB 1.927 43.989 42.059 0.005 0.000 1.221 92 L HN 0.863 nan 8.230 nan 0.000 0.418 93 G N 0.675 109.482 108.800 0.011 0.000 4.658 93 G HA2 0.134 4.094 3.960 0.001 0.000 0.279 93 G HA3 0.134 4.094 3.960 0.001 0.000 0.279 93 G C 0.189 175.101 174.900 0.020 0.000 0.997 93 G CA -0.043 45.068 45.100 0.017 0.000 0.765 93 G HN 0.508 nan 8.290 nan 0.000 0.442 94 T N -2.852 111.714 114.554 0.019 0.000 2.899 94 T HA 0.376 4.727 4.350 0.001 0.000 0.284 94 T C 1.592 176.306 174.700 0.024 0.000 1.004 94 T CA 0.368 62.480 62.100 0.020 0.000 1.043 94 T CB 1.656 70.534 68.868 0.018 0.000 1.013 94 T HN -0.134 nan 8.240 nan 0.000 0.518 95 T N 1.579 116.149 114.554 0.026 0.000 2.699 95 T HA -0.172 4.179 4.350 0.001 0.000 0.268 95 T C 2.041 176.757 174.700 0.027 0.000 1.036 95 T CA 1.845 63.963 62.100 0.029 0.000 1.147 95 T CB -0.400 68.486 68.868 0.031 0.000 0.862 95 T HN 0.655 nan 8.240 nan 0.000 0.446 96 Q N 0.466 120.280 119.800 0.023 0.000 2.084 96 Q HA -0.022 4.318 4.340 0.001 0.000 0.202 96 Q C 2.522 178.535 176.000 0.021 0.000 0.978 96 Q CA 0.993 56.809 55.803 0.021 0.000 0.844 96 Q CB -0.779 27.970 28.738 0.019 0.000 0.898 96 Q HN 0.366 nan 8.270 nan 0.000 0.426 97 V N 0.302 120.227 119.914 0.020 0.000 2.307 97 V HA -0.216 3.904 4.120 0.001 0.000 0.245 97 V C 2.031 178.138 176.094 0.021 0.000 1.045 97 V CA 1.525 63.836 62.300 0.019 0.000 1.024 97 V CB -0.494 31.339 31.823 0.016 0.000 0.651 97 V HN 0.327 nan 8.190 nan 0.000 0.449 98 I N 0.681 121.265 120.570 0.024 0.000 2.179 98 I HA -0.270 3.900 4.170 0.001 0.000 0.242 98 I C 2.534 178.668 176.117 0.028 0.000 1.088 98 I CA 1.973 63.289 61.300 0.027 0.000 1.357 98 I CB -0.610 37.408 38.000 0.030 0.000 1.051 98 I HN 0.433 nan 8.210 nan 0.000 0.409 99 N N 0.309 119.026 118.700 0.028 0.000 2.166 99 N HA -0.225 4.516 4.740 0.001 0.000 0.186 99 N C 1.974 177.500 175.510 0.026 0.000 1.019 99 N CA 1.798 54.866 53.050 0.030 0.000 0.856 99 N CB 0.067 38.572 38.487 0.030 0.000 0.993 99 N HN 0.259 nan 8.380 nan 0.000 0.426 100 S N -0.108 115.606 115.700 0.023 0.000 2.414 100 S HA 0.055 4.525 4.470 0.001 0.000 0.227 100 S C 1.418 176.030 174.600 0.019 0.000 1.022 100 S CA 0.762 58.974 58.200 0.020 0.000 0.958 100 S CB 0.108 63.319 63.200 0.018 0.000 0.797 100 S HN 0.351 nan 8.310 nan 0.000 0.493 101 K N 0.573 120.985 120.400 0.020 0.000 2.374 101 K HA 0.165 4.485 4.320 0.001 0.000 0.202 101 K C 0.374 176.987 176.600 0.022 0.000 1.040 101 K CA -0.059 56.240 56.287 0.019 0.000 1.085 101 K CB 0.671 33.182 32.500 0.018 0.000 0.873 101 K HN 0.190 nan 8.250 nan 0.000 0.539 102 T N 2.851 117.419 114.554 0.024 0.000 2.928 102 T HA 0.068 4.419 4.350 0.001 0.000 0.305 102 T C -1.613 173.100 174.700 0.023 0.000 1.035 102 T CA -1.295 60.820 62.100 0.025 0.000 1.145 102 T CB 0.737 69.621 68.868 0.026 0.000 0.963 102 T HN 0.037 nan 8.240 nan 0.000 0.545 103 P HA 0.209 nan 4.420 nan 0.000 0.255 103 P C -0.109 177.203 177.300 0.020 0.000 1.248 103 P CA 0.105 63.215 63.100 0.018 0.000 0.807 103 P CB 0.208 31.916 31.700 0.014 0.000 1.150 104 L N 0.721 121.957 121.223 0.022 0.000 2.292 104 L HA 0.335 4.675 4.340 0.001 0.000 0.284 104 L C 0.899 177.798 176.870 0.049 0.000 1.065 104 L CA -0.913 53.947 54.840 0.033 0.000 0.806 104 L CB 1.046 43.122 42.059 0.028 0.000 1.175 104 L HN -0.134 nan 8.230 nan 0.000 0.431 105 K N 2.288 122.720 120.400 0.053 0.000 2.448 105 K HA 0.027 4.348 4.320 0.001 0.000 0.278 105 K C 0.332 176.978 176.600 0.078 0.000 1.009 105 K CA -0.141 56.177 56.287 0.051 0.000 0.995 105 K CB 0.785 33.306 32.500 0.036 0.000 0.917 105 K HN 0.581 nan 8.250 nan 0.000 0.481 106 S N 3.559 119.300 115.700 0.067 0.000 2.626 106 S HA -0.148 4.323 4.470 0.001 0.000 0.303 106 S C -0.631 174.038 174.600 0.115 0.000 1.256 106 S CA -0.167 58.088 58.200 0.091 0.000 1.069 106 S CB -0.080 63.157 63.200 0.062 0.000 0.807 106 S HN 0.459 nan 8.310 nan 0.000 0.500 107 Y N 7.293 127.615 120.300 0.038 0.000 2.442 107 Y HA 0.324 4.875 4.550 0.001 0.000 0.330 107 Y C -1.630 174.294 175.900 0.041 0.000 1.129 107 Y CA -1.868 56.260 58.100 0.046 0.000 1.365 107 Y CB 0.541 39.040 38.460 0.065 0.000 1.233 107 Y HN 0.536 nan 8.280 nan 0.000 0.529 108 P HA 0.006 nan 4.420 nan 0.000 0.267 108 P C -0.059 177.210 177.300 -0.051 0.000 1.209 108 P CA 0.410 63.375 63.100 -0.225 0.000 0.763 108 P CB 0.880 32.368 31.700 -0.352 0.000 0.816 109 L N 1.990 123.230 121.223 0.029 0.000 2.592 109 L HA 0.042 4.382 4.340 0.001 0.000 0.227 109 L C 1.145 178.025 176.870 0.017 0.000 1.127 109 L CA 0.533 55.426 54.840 0.088 0.000 0.884 109 L CB -0.401 41.719 42.059 0.100 0.000 1.065 109 L HN 0.365 nan 8.230 nan 0.000 0.457 110 D N 0.490 120.859 120.400 -0.053 0.000 2.462 110 D HA 0.118 4.758 4.640 0.001 0.000 0.221 110 D C 0.426 176.618 176.300 -0.181 0.000 1.173 110 D CA -0.244 53.713 54.000 -0.072 0.000 0.831 110 D CB -0.178 40.615 40.800 -0.012 0.000 1.001 110 D HN 0.347 nan 8.370 nan 0.000 0.499 111 I N -3.000 117.379 120.570 -0.318 0.000 2.607 111 I HA 0.485 4.656 4.170 0.001 0.000 0.305 111 I C 0.222 176.010 176.117 -0.549 0.000 0.995 111 I CA -0.792 60.283 61.300 -0.376 0.000 1.148 111 I CB 1.770 39.501 38.000 -0.448 0.000 1.323 111 I HN -0.234 nan 8.210 nan 0.000 0.461 112 H N 1.825 120.899 119.070 0.007 0.000 2.998 112 H HA 0.167 4.723 4.556 0.001 0.000 0.223 112 H C 0.059 175.508 175.328 0.201 0.000 0.906 112 H CA -0.193 55.966 56.048 0.185 0.000 1.014 112 H CB 0.213 30.044 29.762 0.115 0.000 1.389 112 H HN 0.691 nan 8.280 nan 0.000 0.467 113 N N 1.823 120.634 118.700 0.186 0.000 2.357 113 N HA -0.069 4.671 4.740 0.001 0.000 0.257 113 N C 1.457 177.088 175.510 0.201 0.000 1.250 113 N CA 0.125 53.266 53.050 0.151 0.000 0.862 113 N CB 1.082 39.613 38.487 0.073 0.000 1.066 113 N HN -0.147 nan 8.380 nan 0.000 0.468 114 V N 2.587 122.625 119.914 0.206 0.000 2.278 114 V HA -0.307 3.813 4.120 0.001 0.000 0.251 114 V C 2.173 178.356 176.094 0.148 0.000 1.062 114 V CA 1.718 64.141 62.300 0.203 0.000 1.038 114 V CB -0.580 31.332 31.823 0.148 0.000 0.646 114 V HN 0.750 nan 8.190 nan 0.000 0.447 115 Q N -0.645 119.210 119.800 0.093 0.000 2.167 115 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 115 Q C 2.032 178.062 176.000 0.049 0.000 0.970 115 Q CA 1.468 57.306 55.803 0.059 0.000 0.855 115 Q CB -0.484 28.276 28.738 0.037 0.000 0.911 115 Q HN 0.668 nan 8.270 nan 0.000 0.438 116 D N -0.296 120.120 120.400 0.027 0.000 2.117 116 D HA -0.112 4.528 4.640 0.001 0.000 0.198 116 D C 1.831 178.112 176.300 -0.031 0.000 0.982 116 D CA 1.020 54.994 54.000 -0.042 0.000 0.828 116 D CB -0.259 40.467 40.800 -0.123 0.000 0.967 116 D HN 0.440 nan 8.370 nan 0.000 0.464 117 H N 0.155 119.271 119.070 0.077 0.000 2.353 117 H HA 0.041 4.597 4.556 0.001 0.000 0.300 117 H C 2.265 177.667 175.328 0.124 0.000 1.090 117 H CA 0.654 56.790 56.048 0.146 0.000 1.327 117 H CB 0.020 29.881 29.762 0.165 0.000 1.383 117 H HN 0.026 nan 8.280 nan 0.000 0.508 118 L N 0.373 121.706 121.223 0.184 0.000 2.083 118 L HA -0.212 4.128 4.340 0.001 0.000 0.209 118 L C 2.162 179.087 176.870 0.092 0.000 1.083 118 L CA 1.414 56.315 54.840 0.103 0.000 0.752 118 L CB -0.240 41.852 42.059 0.055 0.000 0.899 118 L HN 0.261 nan 8.230 nan 0.000 0.433 119 K N -0.511 119.934 120.400 0.076 0.000 2.057 119 K HA -0.139 4.182 4.320 0.001 0.000 0.206 119 K C 2.086 178.733 176.600 0.078 0.000 1.050 119 K CA 0.974 57.296 56.287 0.058 0.000 0.935 119 K CB -0.020 32.496 32.500 0.026 0.000 0.715 119 K HN 0.192 nan 8.250 nan 0.000 0.439 120 E N 0.960 121.213 120.200 0.088 0.000 2.106 120 E HA -0.139 4.211 4.350 0.001 0.000 0.192 120 E C 2.108 178.873 176.600 0.275 0.000 0.984 120 E CA 0.958 57.425 56.400 0.111 0.000 0.806 120 E CB -0.112 29.564 29.700 -0.041 0.000 0.750 120 E HN 0.306 nan 8.360 nan 0.000 0.458 121 L N 0.411 121.819 121.223 0.308 0.000 2.072 121 L HA -0.097 4.244 4.340 0.001 0.000 0.205 121 L C 2.562 179.591 176.870 0.264 0.000 1.079 121 L CA 0.989 56.014 54.840 0.310 0.000 0.752 121 L CB -0.510 41.650 42.059 0.169 0.000 0.906 121 L HN 0.049 nan 8.230 nan 0.000 0.436 122 A N 0.030 122.941 122.820 0.152 0.000 1.908 122 A HA -0.268 4.053 4.320 0.001 0.000 0.218 122 A C 1.909 179.590 177.584 0.161 0.000 1.181 122 A CA 2.196 54.313 52.037 0.133 0.000 0.627 122 A CB -0.602 18.451 19.000 0.087 0.000 0.818 122 A HN 0.357 nan 8.150 nan 0.000 0.445 123 D N -0.680 119.803 120.400 0.138 0.000 2.097 123 D HA -0.122 4.519 4.640 0.001 0.000 0.195 123 D C 2.252 178.624 176.300 0.121 0.000 0.989 123 D CA 1.346 55.411 54.000 0.109 0.000 0.827 123 D CB -0.288 40.562 40.800 0.084 0.000 0.966 123 D HN 0.474 nan 8.370 nan 0.000 0.456 124 R N -0.845 119.754 120.500 0.166 0.000 2.073 124 R HA -0.060 4.281 4.340 0.001 0.000 0.229 124 R C 2.324 178.669 176.300 0.076 0.000 1.120 124 R CA 0.585 56.759 56.100 0.123 0.000 0.967 124 R CB -0.314 30.079 30.300 0.156 0.000 0.862 124 R HN 0.234 nan 8.270 nan 0.000 0.436 125 Y N 0.767 121.076 120.300 0.015 0.000 2.207 125 Y HA -0.198 4.352 4.550 0.001 0.000 0.287 125 Y C 2.434 178.316 175.900 -0.030 0.000 1.156 125 Y CA 1.309 59.397 58.100 -0.021 0.000 1.182 125 Y CB -0.410 38.061 38.460 0.017 0.000 0.979 125 Y HN 0.126 nan 8.280 nan 0.000 0.521 126 A N -0.121 122.785 122.820 0.143 0.000 1.902 126 A HA -0.154 4.166 4.320 0.001 0.000 0.217 126 A C 2.163 179.762 177.584 0.025 0.000 1.181 126 A CA 1.593 53.675 52.037 0.076 0.000 0.623 126 A CB -0.765 18.282 19.000 0.078 0.000 0.818 126 A HN 0.327 nan 8.150 nan 0.000 0.443 127 I N 0.015 120.595 120.570 0.016 0.000 2.127 127 I HA -0.189 3.981 4.170 0.001 0.000 0.241 127 I C 2.551 178.647 176.117 -0.035 0.000 1.075 127 I CA 1.283 62.581 61.300 -0.004 0.000 1.334 127 I CB -1.400 36.599 38.000 -0.002 0.000 1.040 127 I HN 0.149 nan 8.210 nan 0.000 0.405 128 V N 1.247 121.106 119.914 -0.092 0.000 2.307 128 V HA -0.223 3.898 4.120 0.001 0.000 0.245 128 V C 2.820 178.846 176.094 -0.113 0.000 1.045 128 V CA 1.705 63.916 62.300 -0.149 0.000 1.024 128 V CB -1.203 30.404 31.823 -0.361 0.000 0.651 128 V HN 0.448 nan 8.190 nan 0.000 0.449 129 A N 0.666 123.421 122.820 -0.108 0.000 1.883 129 A HA -0.242 4.078 4.320 0.001 0.000 0.217 129 A C 2.066 179.628 177.584 -0.036 0.000 1.186 129 A CA 2.187 54.181 52.037 -0.072 0.000 0.624 129 A CB -0.710 18.268 19.000 -0.037 0.000 0.822 129 A HN 0.592 nan 8.150 nan 0.000 0.444 130 N N -0.104 118.584 118.700 -0.020 0.000 2.188 130 N HA -0.134 4.606 4.740 0.001 0.000 0.184 130 N C 1.437 176.942 175.510 -0.008 0.000 1.018 130 N CA 1.662 54.705 53.050 -0.011 0.000 0.858 130 N CB -0.490 37.996 38.487 -0.001 0.000 0.989 130 N HN 0.699 nan 8.380 nan 0.000 0.426 131 D N 0.164 120.562 120.400 -0.004 0.000 2.103 131 D HA -0.061 4.580 4.640 0.001 0.000 0.199 131 D C 1.848 178.157 176.300 0.015 0.000 0.978 131 D CA 0.411 54.415 54.000 0.007 0.000 0.829 131 D CB 0.060 40.868 40.800 0.014 0.000 0.981 131 D HN -0.055 nan 8.370 nan 0.000 0.464 132 V N 0.216 120.149 119.914 0.032 0.000 2.626 132 V HA -0.112 4.009 4.120 0.001 0.000 0.252 132 V C 2.340 178.433 176.094 -0.002 0.000 1.067 132 V CA 1.604 63.930 62.300 0.044 0.000 1.081 132 V CB -0.443 31.464 31.823 0.139 0.000 0.686 132 V HN 0.173 nan 8.190 nan 0.000 0.468 133 R N -0.371 120.119 120.500 -0.016 0.000 2.092 133 R HA -0.154 4.186 4.340 0.001 0.000 0.231 133 R C 2.378 178.662 176.300 -0.026 0.000 1.119 133 R CA 1.792 57.873 56.100 -0.031 0.000 0.970 133 R CB -0.123 30.155 30.300 -0.036 0.000 0.864 133 R HN 0.465 nan 8.270 nan 0.000 0.440 134 K N -0.454 119.935 120.400 -0.017 0.000 2.103 134 K HA -0.004 4.317 4.320 0.001 0.000 0.204 134 K C 1.954 178.544 176.600 -0.016 0.000 1.052 134 K CA 1.077 57.354 56.287 -0.015 0.000 0.945 134 K CB -0.002 32.492 32.500 -0.010 0.000 0.722 134 K HN 0.163 nan 8.250 nan 0.000 0.443 135 A N 1.378 124.190 122.820 -0.014 0.000 1.972 135 A HA -0.161 4.159 4.320 0.001 0.000 0.219 135 A C 2.027 179.595 177.584 -0.027 0.000 1.169 135 A CA 1.244 53.270 52.037 -0.018 0.000 0.635 135 A CB -0.655 18.335 19.000 -0.016 0.000 0.810 135 A HN 0.194 nan 8.150 nan 0.000 0.446 136 I N -0.237 120.314 120.570 -0.032 0.000 2.151 136 I HA -0.264 3.906 4.170 0.001 0.000 0.243 136 I C 2.634 178.732 176.117 -0.031 0.000 1.080 136 I CA 1.370 62.648 61.300 -0.037 0.000 1.339 136 I CB -0.694 37.281 38.000 -0.042 0.000 1.039 136 I HN 0.399 nan 8.210 nan 0.000 0.409 137 G N -0.065 108.719 108.800 -0.027 0.000 2.509 137 G HA2 -0.174 3.786 3.960 0.001 0.000 0.218 137 G HA3 -0.174 3.786 3.960 0.001 0.000 0.218 137 G C 1.453 176.340 174.900 -0.021 0.000 1.124 137 G CA 0.438 45.524 45.100 -0.024 0.000 0.776 137 G HN 0.459 nan 8.290 nan 0.000 0.547 138 E N -0.156 120.032 120.200 -0.021 0.000 2.452 138 E HA 0.309 4.659 4.350 0.001 0.000 0.197 138 E C 1.188 177.776 176.600 -0.021 0.000 1.022 138 E CA -0.201 56.188 56.400 -0.019 0.000 0.890 138 E CB 0.508 30.198 29.700 -0.016 0.000 0.918 138 E HN 0.295 nan 8.360 nan 0.000 0.496 139 A N 1.955 124.759 122.820 -0.025 0.000 2.457 139 A HA 0.051 4.371 4.320 0.001 0.000 0.298 139 A C 0.956 178.524 177.584 -0.025 0.000 1.288 139 A CA -0.178 51.842 52.037 -0.028 0.000 0.956 139 A CB 0.179 19.158 19.000 -0.035 0.000 1.135 139 A HN -0.066 nan 8.150 nan 0.000 0.535 140 K N 1.555 121.941 120.400 -0.022 0.000 2.217 140 K HA -0.086 4.235 4.320 0.001 0.000 0.202 140 K C 0.196 176.782 176.600 -0.022 0.000 1.051 140 K CA 0.737 57.011 56.287 -0.020 0.000 0.952 140 K CB -0.252 32.238 32.500 -0.017 0.000 0.736 140 K HN 0.838 nan 8.250 nan 0.000 0.453 141 D N 1.869 122.254 120.400 -0.025 0.000 2.346 141 D HA -0.014 4.627 4.640 0.001 0.000 0.260 141 D C 0.428 176.711 176.300 -0.028 0.000 1.252 141 D CA 0.005 53.989 54.000 -0.026 0.000 0.895 141 D CB 0.676 41.459 40.800 -0.029 0.000 1.097 141 D HN -0.074 nan 8.370 nan 0.000 0.489 142 D N 3.158 123.543 120.400 -0.026 0.000 2.123 142 D HA -0.175 4.466 4.640 0.001 0.000 0.196 142 D C 1.099 177.382 176.300 -0.029 0.000 0.992 142 D CA 1.013 54.998 54.000 -0.026 0.000 0.833 142 D CB 0.045 40.831 40.800 -0.023 0.000 0.954 142 D HN 0.540 nan 8.370 nan 0.000 0.455 143 D N -0.028 120.354 120.400 -0.029 0.000 2.123 143 D HA -0.098 4.543 4.640 0.001 0.000 0.196 143 D C 2.031 178.310 176.300 -0.036 0.000 0.992 143 D CA 1.199 55.181 54.000 -0.030 0.000 0.833 143 D CB -0.516 40.266 40.800 -0.030 0.000 0.954 143 D HN 0.169 nan 8.370 nan 0.000 0.455 144 T N 0.578 115.108 114.554 -0.039 0.000 2.777 144 T HA -0.089 4.261 4.350 0.001 0.000 0.266 144 T C 2.013 176.683 174.700 -0.050 0.000 1.040 144 T CA 1.428 63.500 62.100 -0.048 0.000 1.141 144 T CB -0.305 68.535 68.868 -0.047 0.000 0.868 144 T HN 0.194 nan 8.240 nan 0.000 0.444 145 A N 1.502 124.297 122.820 -0.043 0.000 1.940 145 A HA -0.186 4.134 4.320 0.001 0.000 0.219 145 A C 2.060 179.617 177.584 -0.045 0.000 1.176 145 A CA 2.212 54.223 52.037 -0.043 0.000 0.631 145 A CB -0.837 18.142 19.000 -0.036 0.000 0.814 145 A HN 0.573 nan 8.150 nan 0.000 0.446 146 D N -0.423 119.953 120.400 -0.040 0.000 2.117 146 D HA -0.100 4.540 4.640 0.001 0.000 0.198 146 D C 1.729 178.007 176.300 -0.038 0.000 0.982 146 D CA 1.310 55.289 54.000 -0.036 0.000 0.828 146 D CB -0.195 40.588 40.800 -0.029 0.000 0.967 146 D HN 0.477 nan 8.370 nan 0.000 0.464 147 I N 0.157 120.702 120.570 -0.041 0.000 2.208 147 I HA -0.246 3.924 4.170 0.001 0.000 0.245 147 I C 2.230 178.304 176.117 -0.072 0.000 1.097 147 I CA 0.791 62.066 61.300 -0.041 0.000 1.363 147 I CB -0.209 37.759 38.000 -0.053 0.000 1.051 147 I HN 0.161 nan 8.210 nan 0.000 0.413 148 L N -0.245 120.925 121.223 -0.089 0.000 2.141 148 L HA -0.161 4.180 4.340 0.001 0.000 0.209 148 L C 2.542 179.350 176.870 -0.104 0.000 1.094 148 L CA 1.221 55.995 54.840 -0.110 0.000 0.763 148 L CB -0.886 41.120 42.059 -0.088 0.000 0.908 148 L HN 0.249 nan 8.230 nan 0.000 0.437 149 T N -0.035 114.469 114.554 -0.082 0.000 2.777 149 T HA -0.116 4.235 4.350 0.001 0.000 0.266 149 T C 2.066 176.705 174.700 -0.101 0.000 1.040 149 T CA 1.273 63.324 62.100 -0.081 0.000 1.141 149 T CB -0.146 68.686 68.868 -0.060 0.000 0.868 149 T HN 0.433 nan 8.240 nan 0.000 0.444 150 A N 1.463 124.234 122.820 -0.081 0.000 1.902 150 A HA 0.168 4.489 4.320 0.001 0.000 0.217 150 A C 2.631 180.078 177.584 -0.228 0.000 1.181 150 A CA 1.802 53.806 52.037 -0.056 0.000 0.623 150 A CB -1.083 17.956 19.000 0.065 0.000 0.818 150 A HN 0.496 nan 8.150 nan 0.000 0.443 151 A N -0.777 121.805 122.820 -0.395 0.000 1.877 151 A HA -0.116 4.205 4.320 0.001 0.000 0.216 151 A C 2.502 179.861 177.584 -0.375 0.000 1.186 151 A CA 2.215 53.810 52.037 -0.738 0.000 0.620 151 A CB -1.023 17.723 19.000 -0.424 0.000 0.822 151 A HN 0.587 nan 8.150 nan 0.000 0.443 152 S N -0.688 114.886 115.700 -0.210 0.000 2.368 152 S HA -0.198 4.273 4.470 0.001 0.000 0.225 152 S C 2.188 176.660 174.600 -0.214 0.000 1.030 152 S CA 1.480 59.584 58.200 -0.159 0.000 0.999 152 S CB -0.370 62.766 63.200 -0.107 0.000 0.844 152 S HN 0.597 nan 8.310 nan 0.000 0.459 153 R N 0.479 120.850 120.500 -0.214 0.000 2.091 153 R HA -0.093 4.247 4.340 0.001 0.000 0.238 153 R C 1.987 178.087 176.300 -0.332 0.000 1.136 153 R CA 1.811 57.781 56.100 -0.217 0.000 0.959 153 R CB -0.447 29.758 30.300 -0.159 0.000 0.856 153 R HN 0.427 nan 8.270 nan 0.000 0.437 154 D N 0.200 120.331 120.400 -0.449 0.000 2.117 154 D HA -0.096 4.544 4.640 0.001 0.000 0.198 154 D C 1.914 177.511 176.300 -1.172 0.000 0.982 154 D CA 0.701 54.189 54.000 -0.853 0.000 0.828 154 D CB -0.064 40.301 40.800 -0.725 0.000 0.967 154 D HN 0.024 nan 8.370 nan 0.000 0.464 155 L N 1.062 121.884 121.223 -0.668 0.000 2.042 155 L HA -0.179 4.162 4.340 0.001 0.000 0.210 155 L C 1.648 178.371 176.870 -0.246 0.000 1.076 155 L CA 1.665 56.259 54.840 -0.410 0.000 0.749 155 L CB -0.827 41.076 42.059 -0.259 0.000 0.893 155 L HN 0.023 nan 8.230 nan 0.000 0.432 156 D N -0.579 119.684 120.400 -0.229 0.000 2.178 156 D HA -0.180 4.461 4.640 0.001 0.000 0.202 156 D C 2.167 178.423 176.300 -0.072 0.000 0.974 156 D CA 0.884 54.815 54.000 -0.116 0.000 0.841 156 D CB 0.083 40.808 40.800 -0.125 0.000 0.953 156 D HN 0.254 nan 8.370 nan 0.000 0.478 157 K N -0.214 120.064 120.400 -0.202 0.000 2.025 157 K HA -0.122 4.198 4.320 0.001 0.000 0.207 157 K C 1.860 178.442 176.600 -0.031 0.000 1.049 157 K CA 0.870 57.097 56.287 -0.099 0.000 0.933 157 K CB -0.094 32.234 32.500 -0.287 0.000 0.714 157 K HN -0.043 nan 8.250 nan 0.000 0.438 158 F N 1.352 121.094 119.950 -0.347 0.000 2.134 158 F HA -0.150 4.377 4.527 0.000 0.000 0.299 158 F C 2.204 177.856 175.800 -0.247 0.000 1.097 158 F CA 0.542 58.151 58.000 -0.652 0.000 1.264 158 F CB -1.217 37.177 39.000 -1.009 0.000 1.001 158 F HN 0.093 nan 8.300 nan 0.000 0.479 159 L N -0.444 120.858 121.223 0.132 0.000 2.046 159 L HA -0.195 4.146 4.340 0.001 0.000 0.208 159 L C 2.276 179.268 176.870 0.203 0.000 1.077 159 L CA 1.725 56.655 54.840 0.150 0.000 0.747 159 L CB -1.185 40.971 42.059 0.161 0.000 0.896 159 L HN 0.298 nan 8.230 nan 0.000 0.432 160 W N -0.367 120.965 121.300 0.054 0.000 2.355 160 W HA -0.252 4.408 4.660 0.001 0.000 0.309 160 W C 2.172 178.849 176.519 0.262 0.000 1.206 160 W CA 1.552 58.960 57.345 0.105 0.000 1.284 160 W CB -0.700 28.788 29.460 0.047 0.000 1.145 160 W HN 0.161 nan 8.180 nan 0.000 0.502 161 F N 0.734 120.557 119.950 -0.210 0.000 2.126 161 F HA -0.193 4.335 4.527 0.001 0.000 0.299 161 F C 2.365 178.069 175.800 -0.161 0.000 1.096 161 F CA 1.417 59.219 58.000 -0.329 0.000 1.255 161 F CB -1.400 37.618 39.000 0.029 0.000 0.997 161 F HN -0.086 nan 8.300 nan 0.000 0.479 162 I N -0.210 120.450 120.570 0.151 0.000 2.142 162 I HA -0.288 3.883 4.170 0.001 0.000 0.240 162 I C 2.278 178.400 176.117 0.009 0.000 1.078 162 I CA 1.440 62.764 61.300 0.039 0.000 1.343 162 I CB -0.473 37.510 38.000 -0.028 0.000 1.046 162 I HN 0.118 nan 8.210 nan 0.000 0.405 163 E N -0.044 120.179 120.200 0.040 0.000 2.110 163 E HA -0.227 4.123 4.350 0.001 0.000 0.193 163 E C 2.242 178.848 176.600 0.009 0.000 0.988 163 E CA 1.427 57.855 56.400 0.046 0.000 0.804 163 E CB -0.189 29.572 29.700 0.101 0.000 0.745 163 E HN 0.544 nan 8.360 nan 0.000 0.458 164 C N 1.356 120.623 119.300 -0.055 0.000 2.437 164 C HA -0.008 4.453 4.460 0.001 0.000 0.283 164 C C 1.907 176.835 174.990 -0.102 0.000 1.424 164 C CA 0.173 59.132 59.018 -0.100 0.000 1.782 164 C CB -1.005 26.581 27.740 -0.256 0.000 1.833 164 C HN 0.388 nan 8.230 nan 0.000 0.532 165 N N 0.566 119.206 118.700 -0.099 0.000 2.336 165 N HA 0.213 4.953 4.740 0.001 0.000 0.189 165 N C 0.188 175.673 175.510 -0.042 0.000 1.113 165 N CA 0.327 53.322 53.050 -0.091 0.000 0.858 165 N CB 0.234 38.653 38.487 -0.114 0.000 0.970 165 N HN 0.509 nan 8.380 nan 0.000 0.471 166 I N 1.926 122.484 120.570 -0.020 0.000 2.416 166 I HA 0.031 4.201 4.170 0.001 0.000 0.288 166 I C 0.889 177.008 176.117 0.002 0.000 1.051 166 I CA -0.186 61.115 61.300 0.001 0.000 1.375 166 I CB 0.835 38.844 38.000 0.016 0.000 1.407 166 I HN -0.090 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.203 120.200 0.005 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.403 56.400 0.005 0.000 0.976 167 E CB 0.000 29.704 29.700 0.006 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440