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 1u8y_1_A DATA FIRST_RESID 11 DATA SEQUENCE SLALHKVIMV GSGGVGKSAL TLQFMYDEFV EDYEPXKXXS YRKKVVLDGE DATA SEQUENCE EVQIDILDTA GXXXXXXXXX XXFRSGEGFL CVFSITEMES FAATADFREQ DATA SEQUENCE ILRVKEDENV PFLLVGNKSD LEDKRQVSVE EAKNRADQWN VNYVETSAKT DATA SEQUENCE RANVDKVFFD LMREIRAR 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.579 174.600 -0.035 0.000 1.055 11 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 11 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 12 L N 2.558 123.753 121.223 -0.046 0.000 2.421 12 L HA 0.801 5.141 4.340 0.000 0.000 0.263 12 L C 1.158 177.967 176.870 -0.101 0.000 1.122 12 L CA -0.814 53.988 54.840 -0.063 0.000 0.804 12 L CB 0.836 42.859 42.059 -0.061 0.000 1.150 12 L HN 0.927 nan 8.230 nan 0.000 0.457 13 A N 1.753 124.487 122.820 -0.142 0.000 2.445 13 A HA 0.389 4.710 4.320 0.000 0.000 0.242 13 A C -0.620 176.750 177.584 -0.355 0.000 1.075 13 A CA -0.072 51.818 52.037 -0.244 0.000 0.777 13 A CB 0.285 19.105 19.000 -0.301 0.000 1.013 13 A HN 0.492 nan 8.150 nan 0.000 0.493 14 L N 3.455 124.470 121.223 -0.347 0.000 2.377 14 L HA 0.400 4.740 4.340 0.000 0.000 0.270 14 L C -1.045 175.669 176.870 -0.259 0.000 0.991 14 L CA -0.197 54.480 54.840 -0.272 0.000 0.851 14 L CB 0.928 42.908 42.059 -0.131 0.000 1.218 14 L HN 0.695 nan 8.230 nan 0.000 0.420 15 H N 3.960 122.993 119.070 -0.062 0.000 2.652 15 H HA 0.364 4.921 4.556 0.001 0.000 0.298 15 H C -0.494 174.778 175.328 -0.094 0.000 1.076 15 H CA -0.675 55.326 56.048 -0.078 0.000 1.360 15 H CB 0.899 30.607 29.762 -0.090 0.000 1.421 15 H HN 0.353 nan 8.280 nan 0.000 0.464 16 K N 2.869 123.272 120.400 0.005 0.000 2.263 16 K HA 0.289 4.609 4.320 0.000 0.000 0.282 16 K C -0.305 176.192 176.600 -0.171 0.000 1.089 16 K CA -0.324 55.916 56.287 -0.079 0.000 0.907 16 K CB 0.917 33.360 32.500 -0.094 0.000 1.148 16 K HN 0.223 nan 8.250 nan 0.000 0.470 17 V N 4.601 124.420 119.914 -0.158 0.000 2.532 17 V HA 0.432 4.552 4.120 0.000 0.000 0.295 17 V C -0.151 175.780 176.094 -0.271 0.000 1.041 17 V CA -0.868 61.294 62.300 -0.230 0.000 0.926 17 V CB 1.309 33.075 31.823 -0.094 0.000 0.992 17 V HN 0.574 nan 8.190 nan 0.000 0.457 18 I N 5.164 125.461 120.570 -0.455 0.000 2.433 18 I HA 0.458 4.628 4.170 0.000 0.000 0.292 18 I C -0.279 175.717 176.117 -0.202 0.000 1.001 18 I CA -0.770 60.304 61.300 -0.376 0.000 1.119 18 I CB 1.927 39.514 38.000 -0.687 0.000 1.289 18 I HN 0.419 nan 8.210 nan 0.000 0.438 19 M N 6.961 126.519 119.600 -0.070 0.000 2.108 19 M HA 0.440 4.920 4.480 0.000 0.000 0.354 19 M C -0.135 176.170 176.300 0.008 0.000 1.229 19 M CA -0.664 54.620 55.300 -0.026 0.000 1.081 19 M CB 1.167 33.782 32.600 0.026 0.000 1.606 19 M HN 0.416 nan 8.290 nan 0.000 0.467 20 V N 0.487 120.402 119.914 0.003 0.000 2.962 20 V HA 1.141 5.261 4.120 0.000 0.000 0.313 20 V C -0.150 175.920 176.094 -0.040 0.000 1.099 20 V CA -0.447 61.837 62.300 -0.026 0.000 0.971 20 V CB 1.797 33.644 31.823 0.040 0.000 1.028 20 V HN 1.078 nan 8.190 nan 0.000 0.430 21 G N 1.203 109.878 108.800 -0.208 0.000 2.352 21 G HA2 0.403 4.363 3.960 0.000 0.000 0.305 21 G HA3 0.403 4.363 3.960 0.000 0.000 0.305 21 G C -0.670 174.321 174.900 0.153 0.000 1.537 21 G CA -0.285 44.882 45.100 0.112 0.000 0.959 21 G HN 1.139 nan 8.290 nan 0.000 0.668 22 S N -0.724 115.269 115.700 0.488 0.000 2.572 22 S HA 0.485 4.955 4.470 0.000 0.000 0.267 22 S C 1.313 176.035 174.600 0.204 0.000 1.361 22 S CA 0.425 58.848 58.200 0.371 0.000 1.009 22 S CB 0.859 64.265 63.200 0.344 0.000 0.888 22 S HN 1.642 nan 8.310 nan 0.000 0.553 23 G N -0.462 108.433 108.800 0.160 0.000 2.380 23 G HA2 0.414 4.374 3.960 0.000 0.000 0.242 23 G HA3 0.414 4.374 3.960 0.000 0.000 0.242 23 G C 1.114 176.081 174.900 0.112 0.000 1.298 23 G CA -0.073 45.093 45.100 0.111 0.000 0.878 23 G HN 1.515 nan 8.290 nan 0.000 0.542 24 G N -0.054 108.802 108.800 0.094 0.000 2.179 24 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 24 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 24 G C 1.322 176.286 174.900 0.107 0.000 0.977 24 G CA 0.984 46.140 45.100 0.093 0.000 0.641 24 G HN 1.964 nan 8.290 nan 0.000 0.533 25 V N -2.260 117.728 119.914 0.122 0.000 2.970 25 V HA 0.486 4.606 4.120 0.000 0.000 0.260 25 V C 1.938 178.085 176.094 0.088 0.000 1.100 25 V CA 1.844 64.217 62.300 0.122 0.000 1.122 25 V CB -0.272 31.649 31.823 0.163 0.000 0.721 25 V HN 2.297 nan 8.190 nan 0.000 0.483 26 G N -0.045 108.811 108.800 0.094 0.000 2.145 26 G HA2 -0.186 3.775 3.960 0.000 0.000 0.145 26 G HA3 -0.186 3.775 3.960 0.000 0.000 0.145 26 G C 0.495 175.450 174.900 0.092 0.000 1.017 26 G CA 0.238 45.398 45.100 0.100 0.000 0.682 26 G HN 0.465 nan 8.290 nan 0.000 0.504 27 K N 0.470 120.918 120.400 0.081 0.000 2.032 27 K HA -0.061 4.259 4.320 0.000 0.000 0.209 27 K C 2.602 179.256 176.600 0.090 0.000 1.048 27 K CA 1.801 58.133 56.287 0.074 0.000 0.927 27 K CB -0.220 32.319 32.500 0.064 0.000 0.712 27 K HN 0.315 nan 8.250 nan 0.000 0.441 28 S N 0.842 116.594 115.700 0.086 0.000 2.368 28 S HA -0.116 4.354 4.470 0.000 0.000 0.224 28 S C 2.167 176.832 174.600 0.109 0.000 1.029 28 S CA 1.131 59.380 58.200 0.082 0.000 0.988 28 S CB -0.234 63.007 63.200 0.069 0.000 0.838 28 S HN 0.434 nan 8.310 nan 0.000 0.462 29 A N 1.553 124.467 122.820 0.157 0.000 1.908 29 A HA -0.043 4.277 4.320 0.000 0.000 0.218 29 A C 2.128 179.839 177.584 0.211 0.000 1.181 29 A CA 1.220 53.401 52.037 0.240 0.000 0.627 29 A CB -0.787 18.417 19.000 0.341 0.000 0.818 29 A HN 0.444 nan 8.150 nan 0.000 0.445 30 L N -0.845 120.484 121.223 0.176 0.000 2.046 30 L HA -0.170 4.170 4.340 0.000 0.000 0.208 30 L C 2.831 179.848 176.870 0.244 0.000 1.077 30 L CA 1.807 56.779 54.840 0.219 0.000 0.747 30 L CB -0.858 41.317 42.059 0.194 0.000 0.896 30 L HN 0.362 nan 8.230 nan 0.000 0.432 31 T N 0.199 114.836 114.554 0.139 0.000 2.708 31 T HA -0.161 4.189 4.350 0.000 0.000 0.266 31 T C 1.929 176.501 174.700 -0.214 0.000 1.037 31 T CA 1.253 63.305 62.100 -0.081 0.000 1.146 31 T CB -0.219 68.531 68.868 -0.197 0.000 0.865 31 T HN 0.198 nan 8.240 nan 0.000 0.435 32 L N 0.801 121.964 121.223 -0.100 0.000 2.156 32 L HA -0.064 4.276 4.340 0.000 0.000 0.208 32 L C 2.827 179.712 176.870 0.026 0.000 1.095 32 L CA 0.936 55.757 54.840 -0.032 0.000 0.770 32 L CB -0.480 41.666 42.059 0.145 0.000 0.914 32 L HN 0.228 nan 8.230 nan 0.000 0.439 33 Q N 0.464 120.320 119.800 0.093 0.000 2.079 33 Q HA -0.237 4.104 4.340 0.000 0.000 0.200 33 Q C 2.052 178.067 176.000 0.025 0.000 0.974 33 Q CA 1.838 57.705 55.803 0.105 0.000 0.840 33 Q CB -0.505 28.324 28.738 0.152 0.000 0.898 33 Q HN 0.405 nan 8.270 nan 0.000 0.430 34 F N -0.228 119.633 119.950 -0.149 0.000 2.146 34 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 34 F C 1.817 177.411 175.800 -0.344 0.000 1.096 34 F CA 1.461 59.301 58.000 -0.267 0.000 1.275 34 F CB -0.137 38.469 39.000 -0.655 0.000 1.008 34 F HN 0.096 nan 8.300 nan 0.000 0.480 35 M N -1.028 118.293 119.600 -0.465 0.000 2.099 35 M HA -0.172 4.308 4.480 0.000 0.000 0.262 35 M C 1.466 177.271 176.300 -0.826 0.000 1.067 35 M CA 1.912 56.728 55.300 -0.806 0.000 1.124 35 M CB -1.228 30.674 32.600 -1.163 0.000 1.353 35 M HN 0.287 nan 8.290 nan 0.000 0.410 36 Y N -1.443 118.790 120.300 -0.111 0.000 2.527 36 Y HA 0.161 4.711 4.550 0.000 0.000 0.247 36 Y C 0.172 176.035 175.900 -0.061 0.000 1.138 36 Y CA -0.712 57.343 58.100 -0.075 0.000 1.228 36 Y CB 0.417 38.855 38.460 -0.037 0.000 1.252 36 Y HN 0.261 nan 8.280 nan 0.000 0.531 37 D N 2.151 122.566 120.400 0.026 0.000 2.723 37 D HA -0.206 4.434 4.640 0.000 0.000 0.236 37 D C -0.825 175.524 176.300 0.081 0.000 1.138 37 D CA 0.913 54.932 54.000 0.032 0.000 0.676 37 D CB -0.835 39.966 40.800 0.001 0.000 1.069 37 D HN 0.605 nan 8.370 nan 0.000 0.430 38 E N 0.078 120.352 120.200 0.123 0.000 2.272 38 E HA 0.570 4.920 4.350 0.000 0.000 0.269 38 E C -0.821 175.892 176.600 0.188 0.000 0.877 38 E CA -0.998 55.472 56.400 0.117 0.000 0.755 38 E CB 1.797 31.540 29.700 0.071 0.000 1.192 38 E HN 0.156 nan 8.360 nan 0.000 0.422 39 F N 2.491 122.452 119.950 0.018 0.000 2.579 39 F HA 0.401 4.928 4.527 -0.000 0.000 0.325 39 F C -1.779 174.032 175.800 0.020 0.000 1.162 39 F CA -0.698 57.323 58.000 0.035 0.000 0.946 39 F CB 1.264 40.286 39.000 0.037 0.000 1.211 39 F HN 0.214 nan 8.300 nan 0.000 0.447 40 V N 5.979 125.448 119.914 -0.741 0.000 2.357 40 V HA 0.234 4.354 4.120 0.000 0.000 0.281 40 V C -0.086 175.586 176.094 -0.703 0.000 1.015 40 V CA -0.897 61.062 62.300 -0.569 0.000 0.827 40 V CB 1.249 32.867 31.823 -0.342 0.000 1.018 40 V HN 0.796 nan 8.190 nan 0.000 0.432 41 E N 4.213 123.971 120.200 -0.736 0.000 2.502 41 E HA -0.032 4.318 4.350 0.000 0.000 0.261 41 E C 0.264 176.789 176.600 -0.125 0.000 0.974 41 E CA 0.634 56.809 56.400 -0.374 0.000 0.936 41 E CB 0.283 29.960 29.700 -0.039 0.000 0.926 41 E HN 0.763 nan 8.360 nan 0.000 0.459 42 D N 1.482 121.859 120.400 -0.039 0.000 3.006 42 D HA -0.271 4.369 4.640 0.000 0.000 0.205 42 D C -0.916 175.409 176.300 0.042 0.000 1.075 42 D CA 0.792 54.799 54.000 0.013 0.000 1.000 42 D CB -1.499 39.312 40.800 0.018 0.000 1.097 42 D HN 0.469 nan 8.370 nan 0.000 0.426 43 Y N 2.059 122.295 120.300 -0.107 0.000 2.393 43 Y HA 0.355 4.904 4.550 -0.000 0.000 0.338 43 Y C 0.266 176.149 175.900 -0.029 0.000 1.029 43 Y CA -0.391 57.663 58.100 -0.076 0.000 1.239 43 Y CB 0.666 39.057 38.460 -0.115 0.000 1.170 43 Y HN -0.099 nan 8.280 nan 0.000 0.515 44 E N 9.379 129.263 120.200 -0.527 0.000 2.173 44 E HA 0.324 4.674 4.350 0.000 0.000 0.249 44 E C -2.272 173.942 176.600 -0.643 0.000 0.923 44 E CA -2.068 54.062 56.400 -0.450 0.000 0.754 44 E CB 0.446 30.031 29.700 -0.192 0.000 1.177 44 E HN 0.599 nan 8.360 nan 0.000 0.430 51 Y N 3.266 123.570 120.300 0.006 0.000 2.342 51 Y HA 0.672 5.221 4.550 -0.001 0.000 0.334 51 Y C 1.035 176.921 175.900 -0.023 0.000 1.067 51 Y CA -0.664 57.437 58.100 0.002 0.000 1.128 51 Y CB 1.163 39.611 38.460 -0.020 0.000 1.200 51 Y HN 0.452 nan 8.280 nan 0.000 0.464 52 R N 2.330 122.903 120.500 0.121 0.000 2.803 52 R HA 0.670 5.010 4.340 0.000 0.000 0.276 52 R C -1.168 175.155 176.300 0.038 0.000 0.978 52 R CA -1.287 54.846 56.100 0.056 0.000 0.939 52 R CB 2.652 32.965 30.300 0.023 0.000 1.179 52 R HN 0.624 nan 8.270 nan 0.000 0.472 53 K N 1.641 122.049 120.400 0.014 0.000 2.557 53 K HA 0.238 4.559 4.320 0.000 0.000 0.261 53 K C -1.493 175.100 176.600 -0.013 0.000 0.932 53 K CA -0.654 55.625 56.287 -0.013 0.000 0.829 53 K CB 1.897 34.359 32.500 -0.062 0.000 1.358 53 K HN 0.370 nan 8.250 nan 0.000 0.430 54 K N 2.725 123.114 120.400 -0.019 0.000 2.227 54 K HA 0.393 4.713 4.320 0.000 0.000 0.280 54 K C -0.419 176.176 176.600 -0.008 0.000 1.041 54 K CA -0.742 55.536 56.287 -0.015 0.000 0.905 54 K CB 1.463 33.957 32.500 -0.011 0.000 1.068 54 K HN 0.426 nan 8.250 nan 0.000 0.470 55 V N -0.892 119.024 119.914 0.003 0.000 3.130 55 V HA 0.529 4.649 4.120 0.000 0.000 0.310 55 V C -0.660 175.475 176.094 0.067 0.000 1.158 55 V CA -1.107 61.221 62.300 0.048 0.000 1.029 55 V CB 1.974 33.825 31.823 0.047 0.000 1.057 55 V HN 0.337 nan 8.190 nan 0.000 0.436 56 V N 3.023 123.028 119.914 0.151 0.000 2.333 56 V HA 0.444 4.564 4.120 0.000 0.000 0.274 56 V C -0.265 175.979 176.094 0.250 0.000 1.028 56 V CA -0.208 62.181 62.300 0.148 0.000 0.851 56 V CB 0.896 32.791 31.823 0.121 0.000 1.000 56 V HN 0.777 nan 8.190 nan 0.000 0.456 57 L N 5.366 126.689 121.223 0.167 0.000 2.259 57 L HA 0.539 4.879 4.340 0.000 0.000 0.288 57 L C 0.399 177.367 176.870 0.164 0.000 1.051 57 L CA 0.463 55.424 54.840 0.202 0.000 0.824 57 L CB 0.042 42.151 42.059 0.083 0.000 1.206 57 L HN 0.720 nan 8.230 nan 0.000 0.429 58 D N 4.658 125.167 120.400 0.181 0.000 2.689 58 D HA -0.219 4.421 4.640 0.000 0.000 0.237 58 D C 1.098 177.448 176.300 0.084 0.000 1.148 58 D CA 1.293 55.361 54.000 0.113 0.000 0.656 58 D CB -1.071 39.785 40.800 0.094 0.000 1.050 58 D HN 1.163 nan 8.370 nan 0.000 0.426 59 G N 0.021 108.872 108.800 0.085 0.000 2.176 59 G HA2 -0.343 3.617 3.960 0.000 0.000 0.253 59 G HA3 -0.343 3.617 3.960 0.000 0.000 0.253 59 G C 0.074 175.008 174.900 0.056 0.000 0.979 59 G CA 0.506 45.643 45.100 0.062 0.000 0.641 59 G HN 0.601 nan 8.290 nan 0.000 0.530 60 E N 0.711 120.951 120.200 0.066 0.000 2.145 60 E HA 0.457 4.807 4.350 0.000 0.000 0.270 60 E C -0.184 176.446 176.600 0.050 0.000 0.906 60 E CA -0.667 55.764 56.400 0.052 0.000 0.761 60 E CB 0.793 30.526 29.700 0.054 0.000 1.116 60 E HN 0.355 nan 8.360 nan 0.000 0.408 61 E N 3.937 124.156 120.200 0.032 0.000 2.324 61 E HA 0.213 4.563 4.350 0.000 0.000 0.271 61 E C -0.527 176.072 176.600 -0.002 0.000 1.028 61 E CA -0.415 55.997 56.400 0.021 0.000 0.890 61 E CB 0.817 30.524 29.700 0.012 0.000 1.004 61 E HN 0.371 nan 8.360 nan 0.000 0.431 62 V N 0.810 120.715 119.914 -0.015 0.000 3.156 62 V HA 0.522 4.642 4.120 0.000 0.000 0.310 62 V C -1.021 175.027 176.094 -0.077 0.000 1.234 62 V CA -1.058 61.200 62.300 -0.069 0.000 1.065 62 V CB 1.964 33.747 31.823 -0.067 0.000 1.088 62 V HN 0.699 nan 8.190 nan 0.000 0.451 63 Q N 0.919 120.640 119.800 -0.131 0.000 2.340 63 Q HA 0.639 4.979 4.340 0.000 0.000 0.268 63 Q C -1.257 174.688 176.000 -0.091 0.000 1.031 63 Q CA -0.509 55.240 55.803 -0.090 0.000 0.804 63 Q CB 2.939 31.626 28.738 -0.084 0.000 1.286 63 Q HN 0.830 nan 8.270 nan 0.000 0.448 64 I N 1.811 122.361 120.570 -0.033 0.000 2.460 64 I HA 0.346 4.516 4.170 0.000 0.000 0.298 64 I C -1.159 174.954 176.117 -0.008 0.000 0.989 64 I CA -0.372 60.921 61.300 -0.011 0.000 1.173 64 I CB 1.226 39.218 38.000 -0.013 0.000 1.338 64 I HN 0.606 nan 8.210 nan 0.000 0.456 65 D N 8.537 128.929 120.400 -0.012 0.000 2.492 65 D HA 0.385 5.025 4.640 0.000 0.000 0.248 65 D C -1.140 175.158 176.300 -0.002 0.000 1.101 65 D CA -0.350 53.649 54.000 -0.002 0.000 0.840 65 D CB 1.589 42.378 40.800 -0.018 0.000 1.209 65 D HN 0.409 nan 8.370 nan 0.000 0.524 66 I N 3.969 124.564 120.570 0.042 0.000 2.362 66 I HA 0.207 4.377 4.170 0.000 0.000 0.289 66 I C -0.380 175.809 176.117 0.119 0.000 0.994 66 I CA -1.011 60.323 61.300 0.057 0.000 1.158 66 I CB 1.971 39.989 38.000 0.030 0.000 1.315 66 I HN 0.227 nan 8.210 nan 0.000 0.451 67 L N 6.634 127.888 121.223 0.052 0.000 2.255 67 L HA 0.369 4.709 4.340 0.000 0.000 0.289 67 L C -0.430 176.497 176.870 0.095 0.000 1.046 67 L CA 0.084 54.965 54.840 0.069 0.000 0.816 67 L CB 0.761 42.824 42.059 0.005 0.000 1.197 67 L HN 0.453 nan 8.230 nan 0.000 0.427 68 D N 3.379 123.881 120.400 0.170 0.000 2.499 68 D HA 0.259 4.899 4.640 0.000 0.000 0.225 68 D C -0.144 176.231 176.300 0.126 0.000 1.124 68 D CA -0.172 53.922 54.000 0.156 0.000 0.938 68 D CB 0.529 41.464 40.800 0.224 0.000 1.014 68 D HN 0.646 nan 8.370 nan 0.000 0.517 69 T N -0.080 114.530 114.554 0.093 0.000 2.881 69 T HA 0.702 5.052 4.350 0.000 0.000 0.278 69 T C 0.579 175.315 174.700 0.060 0.000 0.982 69 T CA -1.005 61.144 62.100 0.081 0.000 0.989 69 T CB 1.483 70.411 68.868 0.098 0.000 1.058 69 T HN 0.326 nan 8.240 nan 0.000 0.529 70 A N 0.842 123.689 122.820 0.047 0.000 2.388 70 A HA 0.633 4.953 4.320 0.000 0.000 0.257 70 A C 1.085 178.681 177.584 0.019 0.000 1.095 70 A CA -0.238 51.819 52.037 0.034 0.000 0.791 70 A CB -0.539 18.478 19.000 0.028 0.000 1.029 70 A HN 1.219 nan 8.150 nan 0.000 0.489 84 R N -0.427 120.253 120.500 0.300 0.000 2.146 84 R HA 0.295 4.635 4.340 0.000 0.000 0.206 84 R C 2.007 178.386 176.300 0.132 0.000 1.049 84 R CA 1.079 57.315 56.100 0.227 0.000 1.029 84 R CB -1.204 29.196 30.300 0.166 0.000 0.949 84 R HN 0.215 nan 8.270 nan 0.000 0.471 85 S N 0.932 116.679 115.700 0.079 0.000 2.515 85 S HA 0.046 4.516 4.470 0.000 0.000 0.231 85 S C 0.957 175.536 174.600 -0.035 0.000 0.987 85 S CA 0.342 58.557 58.200 0.025 0.000 0.936 85 S CB -0.397 62.811 63.200 0.014 0.000 0.766 85 S HN 0.463 nan 8.310 nan 0.000 0.528 86 G N 0.476 109.218 108.800 -0.096 0.000 2.432 86 G HA2 0.219 4.179 3.960 0.000 0.000 0.239 86 G HA3 0.219 4.179 3.960 0.000 0.000 0.239 86 G C 0.230 174.975 174.900 -0.259 0.000 1.291 86 G CA -0.306 44.595 45.100 -0.331 0.000 0.863 86 G HN 0.553 nan 8.290 nan 0.000 0.560 87 E N 0.793 120.827 120.200 -0.277 0.000 2.340 87 E HA 0.206 4.556 4.350 0.000 0.000 0.198 87 E C 1.208 177.728 176.600 -0.133 0.000 0.961 87 E CA 0.383 56.712 56.400 -0.119 0.000 0.905 87 E CB 0.822 30.490 29.700 -0.054 0.000 0.884 87 E HN 0.561 nan 8.360 nan 0.000 0.491 88 G N 0.316 108.898 108.800 -0.363 0.000 2.659 88 G HA2 0.555 4.515 3.960 0.000 0.000 0.296 88 G HA3 0.555 4.515 3.960 0.000 0.000 0.296 88 G C -1.514 173.038 174.900 -0.579 0.000 1.369 88 G CA -0.627 44.327 45.100 -0.245 0.000 0.937 88 G HN -0.061 nan 8.290 nan 0.000 0.485 89 F N 0.163 120.002 119.950 -0.186 0.000 2.529 89 F HA 0.515 5.042 4.527 0.001 0.000 0.320 89 F C 0.035 175.574 175.800 -0.436 0.000 1.118 89 F CA -0.858 56.961 58.000 -0.302 0.000 0.915 89 F CB 2.463 41.281 39.000 -0.304 0.000 1.161 89 F HN 0.099 nan 8.300 nan 0.000 0.445 90 L N 3.426 124.504 121.223 -0.240 0.000 2.264 90 L HA 0.325 4.665 4.340 0.000 0.000 0.287 90 L C -0.563 176.163 176.870 -0.239 0.000 1.039 90 L CA -0.528 54.127 54.840 -0.309 0.000 0.829 90 L CB 1.142 42.979 42.059 -0.369 0.000 1.211 90 L HN 0.701 nan 8.230 nan 0.000 0.427 91 C N 5.794 124.896 119.300 -0.330 0.000 2.192 91 C HA 0.455 4.915 4.460 0.000 0.000 0.337 91 C C 0.462 175.545 174.990 0.155 0.000 1.103 91 C CA -0.466 58.506 59.018 -0.076 0.000 1.581 91 C CB -0.576 27.094 27.740 -0.116 0.000 2.070 91 C HN 0.524 nan 8.230 nan 0.000 0.485 92 V N 7.538 127.548 119.914 0.159 0.000 2.539 92 V HA 0.665 4.786 4.120 0.000 0.000 0.292 92 V C -0.021 176.276 176.094 0.339 0.000 1.045 92 V CA -0.255 62.143 62.300 0.163 0.000 0.945 92 V CB 1.107 32.956 31.823 0.044 0.000 0.993 92 V HN 0.778 nan 8.190 nan 0.000 0.464 93 F N 1.228 121.312 119.950 0.224 0.000 2.643 93 F HA 0.808 5.335 4.527 -0.000 0.000 0.314 93 F C -0.303 175.613 175.800 0.193 0.000 1.096 93 F CA -1.072 57.075 58.000 0.245 0.000 0.953 93 F CB 1.843 41.041 39.000 0.329 0.000 1.345 93 F HN 0.357 nan 8.300 nan 0.000 0.468 94 S N 1.788 117.649 115.700 0.268 0.000 2.480 94 S HA 0.388 4.858 4.470 0.000 0.000 0.286 94 S C 1.065 175.800 174.600 0.225 0.000 1.180 94 S CA -0.682 57.579 58.200 0.102 0.000 1.075 94 S CB 0.480 63.762 63.200 0.136 0.000 0.996 94 S HN 0.859 nan 8.310 nan 0.000 0.487 95 I N 3.068 123.674 120.570 0.059 0.000 2.850 95 I HA 0.008 4.178 4.170 0.000 0.000 0.266 95 I C 1.677 177.879 176.117 0.141 0.000 1.257 95 I CA 1.472 62.878 61.300 0.178 0.000 1.465 95 I CB -0.843 37.204 38.000 0.078 0.000 1.091 95 I HN 0.698 nan 8.210 nan 0.000 0.467 96 T N -1.814 112.809 114.554 0.114 0.000 3.107 96 T HA 0.137 4.487 4.350 0.000 0.000 0.249 96 T C 0.535 175.298 174.700 0.106 0.000 1.096 96 T CA -0.148 62.005 62.100 0.089 0.000 1.012 96 T CB -0.238 68.671 68.868 0.068 0.000 0.977 96 T HN 0.638 nan 8.240 nan 0.000 0.527 97 E N 1.445 121.738 120.200 0.155 0.000 2.460 97 E HA 0.333 4.683 4.350 0.000 0.000 0.249 97 E C 1.092 177.802 176.600 0.184 0.000 0.962 97 E CA -0.515 55.976 56.400 0.151 0.000 0.787 97 E CB 1.036 30.830 29.700 0.156 0.000 1.341 97 E HN 0.442 nan 8.360 nan 0.000 0.407 98 M N 1.920 121.595 119.600 0.126 0.000 2.358 98 M HA -0.023 4.457 4.480 0.000 0.000 0.264 98 M C 1.384 177.770 176.300 0.143 0.000 1.064 98 M CA 1.413 56.789 55.300 0.127 0.000 1.093 98 M CB -0.061 32.578 32.600 0.065 0.000 1.401 98 M HN 0.356 nan 8.290 nan 0.000 0.440 99 E N 1.765 122.032 120.200 0.112 0.000 2.077 99 E HA -0.160 4.190 4.350 0.000 0.000 0.193 99 E C 2.141 178.797 176.600 0.093 0.000 0.989 99 E CA 2.149 58.597 56.400 0.080 0.000 0.800 99 E CB -0.082 29.661 29.700 0.072 0.000 0.746 99 E HN 0.743 nan 8.360 nan 0.000 0.452 100 S N -0.712 115.090 115.700 0.170 0.000 2.428 100 S HA -0.120 4.350 4.470 0.000 0.000 0.230 100 S C 1.953 176.688 174.600 0.225 0.000 1.014 100 S CA 0.690 59.027 58.200 0.228 0.000 0.957 100 S CB -0.540 62.851 63.200 0.319 0.000 0.784 100 S HN 0.377 nan 8.310 nan 0.000 0.499 101 F N 2.974 122.912 119.950 -0.020 0.000 2.128 101 F HA 0.277 4.804 4.527 -0.000 0.000 0.295 101 F C 2.507 178.159 175.800 -0.246 0.000 1.100 101 F CA 0.630 58.411 58.000 -0.365 0.000 1.260 101 F CB -0.996 37.650 39.000 -0.589 0.000 1.009 101 F HN 0.264 nan 8.300 nan 0.000 0.476 102 A N 0.665 123.360 122.820 -0.209 0.000 1.940 102 A HA -0.105 4.215 4.320 0.000 0.000 0.219 102 A C 2.371 179.769 177.584 -0.310 0.000 1.176 102 A CA 1.829 53.695 52.037 -0.285 0.000 0.631 102 A CB -1.619 17.316 19.000 -0.108 0.000 0.814 102 A HN 0.514 nan 8.150 nan 0.000 0.446 103 A N -0.225 122.431 122.820 -0.273 0.000 2.125 103 A HA -0.046 4.274 4.320 0.000 0.000 0.219 103 A C 2.273 179.415 177.584 -0.736 0.000 1.156 103 A CA 2.156 53.909 52.037 -0.474 0.000 0.671 103 A CB -1.309 17.448 19.000 -0.405 0.000 0.794 103 A HN 0.813 nan 8.150 nan 0.000 0.459 104 T N -2.429 111.910 114.554 -0.359 0.000 2.929 104 T HA 0.073 4.423 4.350 0.000 0.000 0.271 104 T C 1.809 176.539 174.700 0.050 0.000 1.085 104 T CA 1.368 63.448 62.100 -0.034 0.000 1.125 104 T CB -0.433 68.553 68.868 0.197 0.000 0.874 104 T HN 0.520 nan 8.240 nan 0.000 0.494 105 A N 2.365 125.151 122.820 -0.058 0.000 1.902 105 A HA -0.104 4.216 4.320 0.000 0.000 0.217 105 A C 2.246 179.764 177.584 -0.111 0.000 1.181 105 A CA 1.622 53.678 52.037 0.031 0.000 0.623 105 A CB -0.686 18.306 19.000 -0.014 0.000 0.818 105 A HN 0.504 nan 8.150 nan 0.000 0.443 106 D N -0.529 119.746 120.400 -0.208 0.000 2.097 106 D HA -0.110 4.530 4.640 0.000 0.000 0.197 106 D C 1.816 178.123 176.300 0.011 0.000 0.984 106 D CA 1.123 55.033 54.000 -0.149 0.000 0.826 106 D CB -0.497 40.176 40.800 -0.211 0.000 0.973 106 D HN 0.624 nan 8.370 nan 0.000 0.460 107 F N 0.936 120.893 119.950 0.012 0.000 2.095 107 F HA -0.199 4.328 4.527 0.001 0.000 0.298 107 F C 2.706 178.513 175.800 0.011 0.000 1.104 107 F CA 0.359 58.395 58.000 0.060 0.000 1.232 107 F CB -0.128 38.960 39.000 0.146 0.000 0.987 107 F HN -0.098 nan 8.300 nan 0.000 0.475 108 R N 1.222 121.767 120.500 0.077 0.000 2.080 108 R HA -0.222 4.118 4.340 0.000 0.000 0.236 108 R C 1.935 178.040 176.300 -0.324 0.000 1.137 108 R CA 2.104 58.010 56.100 -0.324 0.000 0.943 108 R CB -0.836 28.842 30.300 -1.037 0.000 0.846 108 R HN 0.371 nan 8.270 nan 0.000 0.431 109 E N -0.206 119.849 120.200 -0.242 0.000 2.077 109 E HA -0.249 4.101 4.350 0.000 0.000 0.193 109 E C 2.002 178.538 176.600 -0.107 0.000 0.989 109 E CA 1.509 57.798 56.400 -0.184 0.000 0.800 109 E CB -0.010 29.611 29.700 -0.132 0.000 0.746 109 E HN 0.560 nan 8.360 nan 0.000 0.452 110 Q N 0.134 119.911 119.800 -0.038 0.000 2.084 110 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 110 Q C 2.338 178.347 176.000 0.015 0.000 0.978 110 Q CA 1.515 57.307 55.803 -0.018 0.000 0.844 110 Q CB -0.083 28.654 28.738 -0.002 0.000 0.898 110 Q HN 0.413 nan 8.270 nan 0.000 0.426 111 I N 0.615 121.213 120.570 0.046 0.000 2.179 111 I HA -0.304 3.866 4.170 0.000 0.000 0.242 111 I C 2.187 178.235 176.117 -0.115 0.000 1.088 111 I CA 1.155 62.443 61.300 -0.021 0.000 1.357 111 I CB -0.351 37.437 38.000 -0.352 0.000 1.051 111 I HN 0.218 nan 8.210 nan 0.000 0.409 112 L N 0.186 121.313 121.223 -0.159 0.000 2.042 112 L HA -0.220 4.120 4.340 0.000 0.000 0.210 112 L C 2.819 179.643 176.870 -0.077 0.000 1.076 112 L CA 1.480 56.234 54.840 -0.144 0.000 0.749 112 L CB -0.666 41.275 42.059 -0.197 0.000 0.893 112 L HN 0.214 nan 8.230 nan 0.000 0.432 113 R N -0.396 120.067 120.500 -0.062 0.000 2.064 113 R HA -0.116 4.225 4.340 0.000 0.000 0.228 113 R C 2.267 178.565 176.300 -0.004 0.000 1.144 113 R CA 1.432 57.511 56.100 -0.036 0.000 0.932 113 R CB -0.747 29.529 30.300 -0.039 0.000 0.833 113 R HN 0.131 nan 8.270 nan 0.000 0.429 114 V N 1.682 121.609 119.914 0.021 0.000 2.324 114 V HA -0.261 3.859 4.120 0.000 0.000 0.250 114 V C 2.172 178.319 176.094 0.088 0.000 1.060 114 V CA 1.876 64.216 62.300 0.068 0.000 1.042 114 V CB -0.404 31.500 31.823 0.136 0.000 0.650 114 V HN 0.208 nan 8.190 nan 0.000 0.450 115 K N -0.439 120.007 120.400 0.076 0.000 2.418 115 K HA -0.034 4.286 4.320 0.000 0.000 0.195 115 K C 1.164 177.787 176.600 0.039 0.000 1.035 115 K CA 0.755 57.087 56.287 0.075 0.000 1.003 115 K CB -0.196 32.338 32.500 0.057 0.000 0.793 115 K HN 0.563 nan 8.250 nan 0.000 0.494 116 E N -0.501 119.708 120.200 0.014 0.000 3.760 116 E HA -0.264 4.086 4.350 0.000 0.000 0.317 116 E C -0.469 176.127 176.600 -0.007 0.000 0.730 116 E CA 1.312 57.713 56.400 0.001 0.000 1.106 116 E CB -1.070 28.637 29.700 0.012 0.000 1.574 116 E HN 0.413 nan 8.360 nan 0.000 0.451 117 D N -0.120 120.277 120.400 -0.004 0.000 2.177 117 D HA 0.105 4.745 4.640 0.000 0.000 0.247 117 D C 0.812 177.089 176.300 -0.038 0.000 1.063 117 D CA -0.083 53.913 54.000 -0.007 0.000 0.867 117 D CB 1.076 41.888 40.800 0.020 0.000 1.168 117 D HN -0.077 nan 8.370 nan 0.000 0.445 118 E N 2.028 122.203 120.200 -0.043 0.000 2.400 118 E HA -0.012 4.338 4.350 0.000 0.000 0.195 118 E C 0.282 176.842 176.600 -0.068 0.000 1.012 118 E CA 0.227 56.583 56.400 -0.074 0.000 0.875 118 E CB 0.283 29.945 29.700 -0.063 0.000 0.859 118 E HN 0.405 nan 8.360 nan 0.000 0.498 119 N N 1.080 119.765 118.700 -0.026 0.000 2.458 119 N HA 0.079 4.819 4.740 0.000 0.000 0.274 119 N C -0.691 174.838 175.510 0.031 0.000 1.242 119 N CA -0.031 53.017 53.050 -0.003 0.000 0.904 119 N CB 0.784 39.276 38.487 0.009 0.000 1.206 119 N HN -0.148 nan 8.380 nan 0.000 0.510 120 V N 2.285 122.221 119.914 0.037 0.000 2.655 120 V HA 0.134 4.254 4.120 0.000 0.000 0.300 120 V C -1.866 174.337 176.094 0.181 0.000 1.044 120 V CA -1.073 61.294 62.300 0.111 0.000 1.095 120 V CB 0.561 32.459 31.823 0.125 0.000 0.952 120 V HN 0.180 nan 8.190 nan 0.000 0.485 121 P HA 0.097 nan 4.420 nan 0.000 0.258 121 P C -0.952 176.523 177.300 0.291 0.000 1.187 121 P CA 0.692 63.892 63.100 0.167 0.000 0.767 121 P CB -0.065 31.680 31.700 0.075 0.000 0.770 122 F N 4.300 124.303 119.950 0.089 0.000 2.591 122 F HA 0.634 5.161 4.527 -0.001 0.000 0.309 122 F C -1.610 174.258 175.800 0.112 0.000 1.098 122 F CA -0.988 57.080 58.000 0.113 0.000 0.937 122 F CB 1.501 40.545 39.000 0.074 0.000 1.250 122 F HN 0.067 nan 8.300 nan 0.000 0.447 123 L N 6.667 127.840 121.223 -0.083 0.000 2.464 123 L HA 0.543 4.883 4.340 0.000 0.000 0.266 123 L C -1.905 174.979 176.870 0.025 0.000 0.965 123 L CA -1.123 53.755 54.840 0.063 0.000 0.833 123 L CB 1.777 43.807 42.059 -0.048 0.000 1.296 123 L HN 0.679 nan 8.230 nan 0.000 0.405 124 L N 5.949 127.377 121.223 0.341 0.000 2.265 124 L HA 0.499 4.839 4.340 0.000 0.000 0.288 124 L C -0.973 176.135 176.870 0.398 0.000 1.058 124 L CA 0.093 55.228 54.840 0.492 0.000 0.809 124 L CB 1.374 43.845 42.059 0.687 0.000 1.179 124 L HN 0.324 nan 8.230 nan 0.000 0.429 125 V N 4.798 124.867 119.914 0.259 0.000 2.409 125 V HA 0.587 4.707 4.120 0.000 0.000 0.291 125 V C 0.630 176.602 176.094 -0.203 0.000 1.020 125 V CA -0.488 61.814 62.300 0.003 0.000 0.848 125 V CB 1.344 33.093 31.823 -0.124 0.000 0.990 125 V HN 0.880 nan 8.190 nan 0.000 0.430 126 G N 3.074 111.663 108.800 -0.351 0.000 2.475 126 G HA2 0.368 4.328 3.960 0.000 0.000 0.322 126 G HA3 0.368 4.328 3.960 0.000 0.000 0.322 126 G C -0.300 174.318 174.900 -0.469 0.000 1.044 126 G CA -0.315 44.283 45.100 -0.836 0.000 1.047 126 G HN 0.624 nan 8.290 nan 0.000 0.436 127 N N 1.282 119.732 118.700 -0.417 0.000 2.434 127 N HA 0.294 5.034 4.740 0.000 0.000 0.266 127 N C 0.624 176.048 175.510 -0.142 0.000 1.223 127 N CA -0.437 52.487 53.050 -0.211 0.000 0.972 127 N CB 0.461 38.870 38.487 -0.129 0.000 1.207 127 N HN 0.485 nan 8.380 nan 0.000 0.525 128 K N -1.023 119.320 120.400 -0.095 0.000 3.218 128 K HA -0.154 4.166 4.320 0.000 0.000 0.276 128 K C 0.429 176.991 176.600 -0.062 0.000 1.173 128 K CA 0.725 56.975 56.287 -0.062 0.000 0.812 128 K CB -2.327 30.164 32.500 -0.015 0.000 1.275 128 K HN 0.653 nan 8.250 nan 0.000 0.504 129 S N 0.234 115.883 115.700 -0.084 0.000 2.469 129 S HA -0.163 4.307 4.470 0.000 0.000 0.238 129 S C 1.419 175.987 174.600 -0.053 0.000 0.998 129 S CA 1.294 59.454 58.200 -0.067 0.000 0.957 129 S CB -0.124 63.026 63.200 -0.083 0.000 0.764 129 S HN 0.505 nan 8.310 nan 0.000 0.514 130 D N 1.504 121.866 120.400 -0.064 0.000 2.347 130 D HA -0.057 4.583 4.640 0.000 0.000 0.215 130 D C 1.084 177.367 176.300 -0.028 0.000 0.976 130 D CA 0.352 54.320 54.000 -0.054 0.000 0.884 130 D CB -0.277 40.475 40.800 -0.080 0.000 0.915 130 D HN 0.472 nan 8.370 nan 0.000 0.526 131 L N 1.127 122.339 121.223 -0.019 0.000 3.001 131 L HA 0.185 4.525 4.340 0.000 0.000 0.234 131 L C 1.687 178.560 176.870 0.005 0.000 1.321 131 L CA -0.308 54.532 54.840 0.001 0.000 1.138 131 L CB 0.270 42.338 42.059 0.014 0.000 1.503 131 L HN -0.145 nan 8.230 nan 0.000 0.487 132 E N 1.795 121.993 120.200 -0.002 0.000 2.097 132 E HA -0.286 4.064 4.350 0.000 0.000 0.196 132 E C 1.678 178.282 176.600 0.006 0.000 1.000 132 E CA 2.102 58.502 56.400 0.001 0.000 0.804 132 E CB 0.086 29.784 29.700 -0.004 0.000 0.740 132 E HN 0.625 nan 8.360 nan 0.000 0.454 133 D N -0.171 120.233 120.400 0.007 0.000 2.384 133 D HA -0.179 4.461 4.640 0.000 0.000 0.222 133 D C 0.761 177.069 176.300 0.013 0.000 0.976 133 D CA 0.803 54.808 54.000 0.009 0.000 0.915 133 D CB -0.086 40.720 40.800 0.009 0.000 0.896 133 D HN 0.273 nan 8.370 nan 0.000 0.523 134 K N 0.029 120.439 120.400 0.018 0.000 2.413 134 K HA 0.125 4.445 4.320 0.000 0.000 0.204 134 K C 0.665 177.282 176.600 0.028 0.000 1.041 134 K CA -0.582 55.719 56.287 0.024 0.000 1.082 134 K CB 1.034 33.552 32.500 0.030 0.000 0.871 134 K HN -0.051 nan 8.250 nan 0.000 0.535 135 R N 1.786 122.300 120.500 0.023 0.000 2.585 135 R HA -0.062 4.278 4.340 0.000 0.000 0.275 135 R C 0.257 176.569 176.300 0.020 0.000 1.018 135 R CA 0.915 57.031 56.100 0.026 0.000 1.072 135 R CB 0.436 30.747 30.300 0.018 0.000 0.953 135 R HN 0.245 nan 8.270 nan 0.000 0.419 136 Q N 2.237 122.053 119.800 0.026 0.000 2.211 136 Q HA 0.168 4.509 4.340 0.000 0.000 0.242 136 Q C -0.686 175.292 176.000 -0.037 0.000 0.825 136 Q CA -0.009 55.799 55.803 0.008 0.000 0.951 136 Q CB 1.616 30.373 28.738 0.032 0.000 1.130 136 Q HN 0.351 nan 8.270 nan 0.000 0.496 137 V N 2.301 122.186 119.914 -0.050 0.000 2.409 137 V HA 0.217 4.337 4.120 0.000 0.000 0.290 137 V C 0.095 176.103 176.094 -0.143 0.000 1.017 137 V CA -0.754 61.429 62.300 -0.193 0.000 0.841 137 V CB 1.513 33.137 31.823 -0.331 0.000 1.003 137 V HN 0.232 nan 8.190 nan 0.000 0.426 138 S N 3.989 119.590 115.700 -0.165 0.000 2.593 138 S HA 0.285 4.755 4.470 0.000 0.000 0.269 138 S C 1.237 175.769 174.600 -0.113 0.000 1.334 138 S CA -0.436 57.703 58.200 -0.102 0.000 1.015 138 S CB 1.570 64.716 63.200 -0.091 0.000 0.912 138 S HN 0.361 nan 8.310 nan 0.000 0.541 139 V N 2.364 122.265 119.914 -0.021 0.000 2.332 139 V HA -0.194 3.926 4.120 0.000 0.000 0.248 139 V C 2.929 178.987 176.094 -0.059 0.000 1.055 139 V CA 2.225 64.553 62.300 0.046 0.000 1.038 139 V CB -1.233 30.653 31.823 0.105 0.000 0.651 139 V HN 1.029 nan 8.190 nan 0.000 0.450 140 E N 0.882 121.042 120.200 -0.066 0.000 2.110 140 E HA -0.313 4.037 4.350 0.000 0.000 0.193 140 E C 2.024 178.536 176.600 -0.146 0.000 0.988 140 E CA 1.837 58.188 56.400 -0.081 0.000 0.804 140 E CB -0.343 29.322 29.700 -0.058 0.000 0.745 140 E HN 0.667 nan 8.360 nan 0.000 0.458 141 E N 1.715 121.793 120.200 -0.204 0.000 2.051 141 E HA -0.093 4.257 4.350 0.000 0.000 0.192 141 E C 2.091 178.488 176.600 -0.338 0.000 0.991 141 E CA 1.848 58.094 56.400 -0.256 0.000 0.799 141 E CB -0.419 29.079 29.700 -0.336 0.000 0.748 141 E HN 0.316 nan 8.360 nan 0.000 0.449 142 A N 0.791 123.277 122.820 -0.557 0.000 1.902 142 A HA -0.197 4.123 4.320 0.000 0.000 0.217 142 A C 2.086 179.337 177.584 -0.556 0.000 1.181 142 A CA 1.807 53.428 52.037 -0.694 0.000 0.623 142 A CB -0.463 17.830 19.000 -1.180 0.000 0.818 142 A HN 0.204 nan 8.150 nan 0.000 0.443 143 K N -0.356 119.791 120.400 -0.421 0.000 2.057 143 K HA -0.150 4.170 4.320 0.000 0.000 0.207 143 K C 1.788 178.309 176.600 -0.132 0.000 1.049 143 K CA 1.392 57.584 56.287 -0.159 0.000 0.931 143 K CB -0.257 32.230 32.500 -0.021 0.000 0.714 143 K HN 0.386 nan 8.250 nan 0.000 0.440 144 N N 0.958 119.569 118.700 -0.149 0.000 2.069 144 N HA -0.195 4.545 4.740 0.000 0.000 0.191 144 N C 1.725 177.113 175.510 -0.203 0.000 1.031 144 N CA 1.208 54.178 53.050 -0.134 0.000 0.852 144 N CB -0.234 38.183 38.487 -0.117 0.000 1.018 144 N HN 0.199 nan 8.380 nan 0.000 0.423 145 R N 0.612 120.941 120.500 -0.286 0.000 2.075 145 R HA 0.007 4.347 4.340 0.000 0.000 0.232 145 R C 1.986 177.889 176.300 -0.662 0.000 1.126 145 R CA 1.364 57.117 56.100 -0.578 0.000 0.963 145 R CB -0.223 29.672 30.300 -0.676 0.000 0.858 145 R HN 0.191 nan 8.270 nan 0.000 0.435 146 A N 1.177 123.800 122.820 -0.329 0.000 1.902 146 A HA -0.181 4.139 4.320 0.000 0.000 0.217 146 A C 1.614 179.195 177.584 -0.004 0.000 1.181 146 A CA 1.865 53.862 52.037 -0.067 0.000 0.623 146 A CB -0.492 18.573 19.000 0.109 0.000 0.818 146 A HN 0.417 nan 8.150 nan 0.000 0.443 147 D N -0.863 119.511 120.400 -0.042 0.000 2.144 147 D HA -0.171 4.469 4.640 0.000 0.000 0.200 147 D C 2.020 178.318 176.300 -0.005 0.000 0.978 147 D CA 1.485 55.483 54.000 -0.002 0.000 0.833 147 D CB -0.428 40.362 40.800 -0.015 0.000 0.961 147 D HN 0.704 nan 8.370 nan 0.000 0.470 148 Q N -0.615 119.134 119.800 -0.085 0.000 2.124 148 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 148 Q C 1.212 177.293 176.000 0.135 0.000 0.977 148 Q CA 1.084 56.860 55.803 -0.046 0.000 0.850 148 Q CB 0.042 28.673 28.738 -0.178 0.000 0.901 148 Q HN 0.304 nan 8.270 nan 0.000 0.429 149 W N 0.573 121.843 121.300 -0.049 0.000 3.290 149 W HA 0.231 4.891 4.660 0.000 0.000 0.287 149 W C 0.116 176.600 176.519 -0.058 0.000 1.288 149 W CA -0.261 57.029 57.345 -0.091 0.000 1.725 149 W CB -0.189 29.179 29.460 -0.153 0.000 1.103 149 W HN 0.208 nan 8.180 nan 0.000 0.670 150 N N 0.043 118.853 118.700 0.183 0.000 2.758 150 N HA -0.161 4.579 4.740 0.000 0.000 0.248 150 N C -0.475 175.125 175.510 0.150 0.000 1.076 150 N CA 1.393 54.518 53.050 0.125 0.000 0.696 150 N CB -1.811 36.727 38.487 0.085 0.000 0.979 150 N HN 0.147 nan 8.380 nan 0.000 0.550 151 V N -3.518 116.520 119.914 0.206 0.000 3.158 151 V HA 0.662 4.782 4.120 0.000 0.000 0.311 151 V C 0.181 176.413 176.094 0.231 0.000 1.181 151 V CA -1.142 61.308 62.300 0.250 0.000 1.054 151 V CB 2.358 34.426 31.823 0.408 0.000 1.085 151 V HN 0.015 nan 8.190 nan 0.000 0.446 152 N N 0.493 119.327 118.700 0.224 0.000 2.495 152 N HA 0.437 5.177 4.740 0.000 0.000 0.280 152 N C -1.647 174.027 175.510 0.273 0.000 1.168 152 N CA -0.129 53.039 53.050 0.197 0.000 0.978 152 N CB 1.753 40.314 38.487 0.124 0.000 1.191 152 N HN 0.919 nan 8.380 nan 0.000 0.497 153 Y N 0.794 121.159 120.300 0.107 0.000 2.341 153 Y HA 0.489 5.039 4.550 0.000 0.000 0.338 153 Y C -1.196 174.744 175.900 0.066 0.000 0.965 153 Y CA -0.715 57.456 58.100 0.117 0.000 1.108 153 Y CB 0.854 39.388 38.460 0.123 0.000 1.180 153 Y HN 0.144 nan 8.280 nan 0.000 0.458 154 V N 5.944 125.539 119.914 -0.531 0.000 2.709 154 V HA 0.379 4.499 4.120 0.000 0.000 0.308 154 V C -0.847 174.833 176.094 -0.691 0.000 1.062 154 V CA -1.122 60.866 62.300 -0.519 0.000 0.901 154 V CB 1.965 33.644 31.823 -0.239 0.000 1.003 154 V HN 0.730 nan 8.190 nan 0.000 0.425 155 E N 2.526 122.384 120.200 -0.569 0.000 2.197 155 E HA 0.613 4.963 4.350 0.000 0.000 0.281 155 E C -0.386 176.068 176.600 -0.244 0.000 0.995 155 E CA -0.353 55.806 56.400 -0.402 0.000 0.808 155 E CB 2.124 31.660 29.700 -0.273 0.000 1.093 155 E HN 0.869 nan 8.360 nan 0.000 0.394 156 T N -0.998 113.431 114.554 -0.208 0.000 2.907 156 T HA 0.579 4.929 4.350 0.000 0.000 0.290 156 T C -0.384 174.239 174.700 -0.128 0.000 1.066 156 T CA -0.954 61.058 62.100 -0.147 0.000 1.012 156 T CB 1.858 70.648 68.868 -0.131 0.000 1.184 156 T HN 0.228 nan 8.240 nan 0.000 0.522 157 S N -0.643 114.989 115.700 -0.113 0.000 2.750 157 S HA 0.579 5.049 4.470 0.000 0.000 0.276 157 S C 0.971 175.470 174.600 -0.169 0.000 1.165 157 S CA -0.151 57.962 58.200 -0.144 0.000 1.047 157 S CB 0.691 63.800 63.200 -0.152 0.000 1.056 157 S HN 1.157 nan 8.310 nan 0.000 0.481 158 A N 4.828 127.536 122.820 -0.186 0.000 2.015 158 A HA -0.010 4.310 4.320 0.000 0.000 0.219 158 A C 1.970 179.241 177.584 -0.521 0.000 1.163 158 A CA 1.592 53.525 52.037 -0.174 0.000 0.646 158 A CB -0.369 18.642 19.000 0.018 0.000 0.806 158 A HN 0.805 nan 8.150 nan 0.000 0.448 159 K N -0.316 119.529 120.400 -0.925 0.000 2.007 159 K HA -0.123 4.197 4.320 0.000 0.000 0.206 159 K C 1.967 178.310 176.600 -0.427 0.000 1.047 159 K CA 1.864 57.448 56.287 -1.173 0.000 0.937 159 K CB -0.259 31.649 32.500 -0.987 0.000 0.718 159 K HN 0.551 nan 8.250 nan 0.000 0.438 160 T N -2.118 112.273 114.554 -0.273 0.000 3.100 160 T HA 0.167 4.517 4.350 0.000 0.000 0.253 160 T C 0.638 175.279 174.700 -0.098 0.000 1.118 160 T CA 0.176 62.192 62.100 -0.141 0.000 1.058 160 T CB -0.055 68.748 68.868 -0.108 0.000 0.953 160 T HN 0.395 nan 8.240 nan 0.000 0.515 161 R N -0.431 120.006 120.500 -0.106 0.000 3.603 161 R HA -0.129 4.211 4.340 0.000 0.000 0.479 161 R C 0.620 176.898 176.300 -0.037 0.000 0.745 161 R CA 0.574 56.646 56.100 -0.047 0.000 1.476 161 R CB -2.611 27.673 30.300 -0.027 0.000 2.147 161 R HN 0.618 nan 8.270 nan 0.000 0.447 162 A N 2.321 125.104 122.820 -0.061 0.000 2.563 162 A HA 0.090 4.411 4.320 0.000 0.000 0.256 162 A C 0.951 178.503 177.584 -0.053 0.000 1.056 162 A CA 0.960 52.963 52.037 -0.058 0.000 0.775 162 A CB -0.073 18.884 19.000 -0.072 0.000 0.973 162 A HN 0.475 nan 8.150 nan 0.000 0.516 163 N N 0.693 119.368 118.700 -0.041 0.000 2.732 163 N HA -0.198 4.542 4.740 0.000 0.000 0.250 163 N C 0.929 176.441 175.510 0.003 0.000 1.097 163 N CA 1.190 54.218 53.050 -0.037 0.000 0.812 163 N CB -1.649 36.789 38.487 -0.081 0.000 1.148 163 N HN 0.499 nan 8.380 nan 0.000 0.572 164 V N 0.425 120.372 119.914 0.056 0.000 2.270 164 V HA -0.195 3.925 4.120 0.000 0.000 0.245 164 V C 1.913 178.211 176.094 0.340 0.000 1.043 164 V CA 2.145 64.546 62.300 0.169 0.000 1.014 164 V CB -0.249 31.694 31.823 0.201 0.000 0.645 164 V HN 0.199 nan 8.190 nan 0.000 0.447 165 D N -0.130 120.462 120.400 0.319 0.000 2.144 165 D HA -0.175 4.465 4.640 0.000 0.000 0.199 165 D C 2.135 178.642 176.300 0.344 0.000 0.984 165 D CA 1.320 55.594 54.000 0.456 0.000 0.834 165 D CB -0.236 40.649 40.800 0.141 0.000 0.955 165 D HN 0.427 nan 8.370 nan 0.000 0.465 166 K N 0.798 121.276 120.400 0.130 0.000 2.032 166 K HA -0.166 4.155 4.320 0.000 0.000 0.209 166 K C 2.073 178.719 176.600 0.077 0.000 1.048 166 K CA 1.790 58.121 56.287 0.073 0.000 0.927 166 K CB -0.036 32.463 32.500 -0.003 0.000 0.712 166 K HN 0.148 nan 8.250 nan 0.000 0.441 167 V N -1.334 118.572 119.914 -0.014 0.000 2.407 167 V HA -0.178 3.943 4.120 0.000 0.000 0.248 167 V C 2.028 177.976 176.094 -0.243 0.000 1.055 167 V CA 1.462 63.658 62.300 -0.172 0.000 1.049 167 V CB -0.978 30.649 31.823 -0.326 0.000 0.662 167 V HN 0.145 nan 8.190 nan 0.000 0.455 168 F N -0.040 119.840 119.950 -0.116 0.000 2.163 168 F HA 0.138 4.665 4.527 -0.001 0.000 0.297 168 F C 2.129 177.831 175.800 -0.163 0.000 1.094 168 F CA 1.696 59.511 58.000 -0.307 0.000 1.290 168 F CB -0.706 37.761 39.000 -0.887 0.000 1.017 168 F HN 0.093 nan 8.300 nan 0.000 0.483 169 F N 0.563 120.548 119.950 0.058 0.000 2.146 169 F HA -0.158 4.370 4.527 0.002 0.000 0.298 169 F C 2.193 177.987 175.800 -0.010 0.000 1.096 169 F CA 1.320 59.352 58.000 0.053 0.000 1.275 169 F CB -0.864 38.192 39.000 0.093 0.000 1.008 169 F HN -0.109 nan 8.300 nan 0.000 0.480 170 D N -0.117 120.377 120.400 0.156 0.000 2.144 170 D HA -0.155 4.486 4.640 0.000 0.000 0.199 170 D C 2.241 178.534 176.300 -0.011 0.000 0.984 170 D CA 0.856 54.890 54.000 0.057 0.000 0.834 170 D CB -0.517 40.300 40.800 0.028 0.000 0.955 170 D HN 0.137 nan 8.370 nan 0.000 0.465 171 L N 0.061 121.247 121.223 -0.062 0.000 2.093 171 L HA -0.033 4.307 4.340 0.000 0.000 0.208 171 L C 2.094 178.882 176.870 -0.137 0.000 1.085 171 L CA 1.412 56.191 54.840 -0.103 0.000 0.755 171 L CB -0.372 41.586 42.059 -0.168 0.000 0.904 171 L HN 0.003 nan 8.230 nan 0.000 0.435 172 M N -1.218 118.278 119.600 -0.172 0.000 2.213 172 M HA -0.186 4.294 4.480 0.000 0.000 0.263 172 M C 2.313 178.420 176.300 -0.323 0.000 1.062 172 M CA 1.459 56.562 55.300 -0.328 0.000 1.105 172 M CB -0.323 32.086 32.600 -0.319 0.000 1.385 172 M HN 0.217 nan 8.290 nan 0.000 0.417 173 R N 0.001 120.414 120.500 -0.145 0.000 2.092 173 R HA -0.101 4.239 4.340 0.000 0.000 0.231 173 R C 2.029 178.282 176.300 -0.079 0.000 1.119 173 R CA 0.926 56.976 56.100 -0.083 0.000 0.970 173 R CB -0.263 30.035 30.300 -0.003 0.000 0.864 173 R HN 0.428 nan 8.270 nan 0.000 0.440 174 E N 0.879 121.038 120.200 -0.068 0.000 2.051 174 E HA -0.163 4.187 4.350 0.000 0.000 0.192 174 E C 2.124 178.690 176.600 -0.056 0.000 0.991 174 E CA 1.068 57.447 56.400 -0.034 0.000 0.799 174 E CB -0.146 29.552 29.700 -0.004 0.000 0.748 174 E HN 0.377 nan 8.360 nan 0.000 0.449 175 I N 0.821 121.318 120.570 -0.121 0.000 2.226 175 I HA -0.252 3.918 4.170 0.000 0.000 0.245 175 I C 2.839 178.886 176.117 -0.116 0.000 1.100 175 I CA 0.951 62.175 61.300 -0.126 0.000 1.374 175 I CB -0.306 37.569 38.000 -0.208 0.000 1.057 175 I HN 0.025 nan 8.210 nan 0.000 0.413 176 R N 1.547 121.928 120.500 -0.199 0.000 2.105 176 R HA -0.132 4.209 4.340 0.000 0.000 0.239 176 R C 1.484 177.775 176.300 -0.015 0.000 1.135 176 R CA 1.580 57.629 56.100 -0.085 0.000 0.967 176 R CB -0.120 30.123 30.300 -0.094 0.000 0.861 176 R HN 0.338 nan 8.270 nan 0.000 0.442 177 A N 1.484 124.292 122.820 -0.021 0.000 3.163 177 A HA 0.264 4.584 4.320 0.000 0.000 0.283 177 A C -0.525 177.064 177.584 0.009 0.000 1.412 177 A CA -0.396 51.643 52.037 0.002 0.000 1.053 177 A CB -0.302 18.701 19.000 0.005 0.000 1.082 177 A HN 0.462 nan 8.150 nan 0.000 0.639 178 R N 0.000 120.507 120.500 0.011 0.000 2.786 178 R HA 0.000 4.340 4.340 0.000 0.000 0.208 178 R CA 0.000 56.111 56.100 0.019 0.000 0.921 178 R CB 0.000 30.313 30.300 0.021 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535