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 1f33_1_E DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALIDHLDTMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.702 174.700 0.003 0.000 1.109 12 T CA 0.000 62.101 62.100 0.001 0.000 1.349 12 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 13 N N 4.590 123.293 118.700 0.006 0.000 2.739 13 N HA 0.311 5.051 4.740 -0.000 0.000 0.266 13 N C 0.343 175.861 175.510 0.013 0.000 1.168 13 N CA -0.241 52.815 53.050 0.011 0.000 1.055 13 N CB 0.028 38.522 38.487 0.012 0.000 1.393 13 N HN 0.620 nan 8.380 nan 0.000 0.514 14 L N 2.360 123.589 121.223 0.011 0.000 2.700 14 L HA -0.111 4.229 4.340 -0.000 0.000 0.276 14 L C 0.283 177.168 176.870 0.026 0.000 1.200 14 L CA -0.118 54.728 54.840 0.010 0.000 0.951 14 L CB -0.128 41.934 42.059 0.005 0.000 1.226 14 L HN 0.198 nan 8.230 nan 0.000 0.489 15 L N 4.306 125.541 121.223 0.021 0.000 2.473 15 L HA 0.070 4.410 4.340 -0.000 0.000 0.268 15 L C 0.063 176.968 176.870 0.059 0.000 1.215 15 L CA 0.384 55.251 54.840 0.045 0.000 0.823 15 L CB -0.197 41.879 42.059 0.028 0.000 1.099 15 L HN 0.290 nan 8.230 nan 0.000 0.483 16 Y N 0.536 120.833 120.300 -0.004 0.000 2.411 16 Y HA 0.411 4.961 4.550 -0.001 0.000 0.333 16 Y C 0.260 176.157 175.900 -0.005 0.000 1.186 16 Y CA 0.402 58.499 58.100 -0.005 0.000 1.381 16 Y CB 0.933 39.390 38.460 -0.004 0.000 1.273 16 Y HN 0.621 nan 8.280 nan 0.000 0.546 17 T N 5.853 119.709 114.554 -1.164 0.000 3.159 17 T HA 0.267 4.617 4.350 -0.000 0.000 0.343 17 T C 0.119 174.291 174.700 -0.880 0.000 1.364 17 T CA -0.810 60.784 62.100 -0.843 0.000 1.102 17 T CB 0.986 69.649 68.868 -0.342 0.000 1.263 17 T HN 0.848 nan 8.240 nan 0.000 0.477 18 R N 1.973 122.138 120.500 -0.558 0.000 2.341 18 R HA 0.026 4.366 4.340 -0.000 0.000 0.213 18 R C 0.983 177.183 176.300 -0.167 0.000 1.082 18 R CA 0.126 56.074 56.100 -0.254 0.000 1.017 18 R CB -0.124 30.128 30.300 -0.080 0.000 0.860 18 R HN 0.448 nan 8.270 nan 0.000 0.473 19 N N 2.716 121.304 118.700 -0.186 0.000 2.440 19 N HA -0.093 4.647 4.740 -0.000 0.000 0.265 19 N C -0.508 174.942 175.510 -0.101 0.000 1.239 19 N CA 0.355 53.335 53.050 -0.116 0.000 0.909 19 N CB 0.801 39.223 38.487 -0.110 0.000 1.066 19 N HN 0.125 nan 8.380 nan 0.000 0.474 20 D N 2.987 123.350 120.400 -0.062 0.000 2.889 20 D HA 0.059 4.699 4.640 -0.000 0.000 0.243 20 D C -0.193 176.088 176.300 -0.032 0.000 1.270 20 D CA -0.405 53.570 54.000 -0.041 0.000 0.838 20 D CB -0.321 40.465 40.800 -0.022 0.000 1.040 20 D HN 0.018 nan 8.370 nan 0.000 0.480 21 V N 1.363 121.253 119.914 -0.039 0.000 2.583 21 V HA 0.173 4.293 4.120 -0.000 0.000 0.287 21 V C 1.032 177.112 176.094 -0.024 0.000 1.051 21 V CA -0.778 61.504 62.300 -0.030 0.000 1.010 21 V CB 1.126 32.928 31.823 -0.034 0.000 0.988 21 V HN 0.527 nan 8.190 nan 0.000 0.478 22 S N 2.387 118.077 115.700 -0.017 0.000 2.573 22 S HA -0.051 4.419 4.470 -0.000 0.000 0.297 22 S C 0.696 175.289 174.600 -0.011 0.000 1.280 22 S CA -0.091 58.102 58.200 -0.011 0.000 1.061 22 S CB 0.215 63.410 63.200 -0.008 0.000 0.812 22 S HN 0.755 nan 8.310 nan 0.000 0.500 23 D N 2.285 122.681 120.400 -0.005 0.000 2.182 23 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 23 D C 2.006 178.303 176.300 -0.006 0.000 0.986 23 D CA 1.587 55.585 54.000 -0.004 0.000 0.847 23 D CB -0.347 40.456 40.800 0.005 0.000 0.942 23 D HN 0.610 nan 8.370 nan 0.000 0.467 24 S N 0.184 115.881 115.700 -0.005 0.000 2.354 24 S HA -0.240 4.230 4.470 -0.000 0.000 0.219 24 S C 1.829 176.423 174.600 -0.010 0.000 1.035 24 S CA 1.342 59.538 58.200 -0.006 0.000 1.037 24 S CB -0.192 63.005 63.200 -0.006 0.000 0.956 24 S HN 0.235 nan 8.310 nan 0.000 0.428 25 E N 0.558 120.750 120.200 -0.013 0.000 2.110 25 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 25 E C 2.354 178.943 176.600 -0.019 0.000 0.988 25 E CA 0.960 57.350 56.400 -0.016 0.000 0.804 25 E CB -0.100 29.589 29.700 -0.018 0.000 0.745 25 E HN 0.524 nan 8.360 nan 0.000 0.458 26 K N 1.031 121.419 120.400 -0.020 0.000 2.020 26 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 26 K C 2.164 178.752 176.600 -0.020 0.000 1.050 26 K CA 1.320 57.593 56.287 -0.024 0.000 0.929 26 K CB -0.097 32.388 32.500 -0.025 0.000 0.714 26 K HN -0.017 nan 8.250 nan 0.000 0.443 27 K N 0.321 120.713 120.400 -0.015 0.000 2.032 27 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 27 K C 2.270 178.862 176.600 -0.014 0.000 1.048 27 K CA 1.347 57.627 56.287 -0.012 0.000 0.927 27 K CB -0.208 32.288 32.500 -0.007 0.000 0.712 27 K HN 0.161 nan 8.250 nan 0.000 0.441 28 A N 0.919 123.731 122.820 -0.014 0.000 1.883 28 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 28 A C 2.270 179.842 177.584 -0.019 0.000 1.186 28 A CA 2.239 54.267 52.037 -0.015 0.000 0.624 28 A CB -1.040 17.951 19.000 -0.014 0.000 0.822 28 A HN 0.291 nan 8.150 nan 0.000 0.444 29 T N -0.359 114.181 114.554 -0.023 0.000 2.708 29 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 29 T C 1.867 176.548 174.700 -0.032 0.000 1.037 29 T CA 1.515 63.597 62.100 -0.029 0.000 1.146 29 T CB -0.475 68.374 68.868 -0.032 0.000 0.865 29 T HN 0.141 nan 8.240 nan 0.000 0.435 30 V N 1.429 121.327 119.914 -0.028 0.000 2.392 30 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 30 V C 2.528 178.607 176.094 -0.025 0.000 1.059 30 V CA 1.774 64.058 62.300 -0.028 0.000 1.051 30 V CB -0.530 31.279 31.823 -0.022 0.000 0.658 30 V HN 0.548 nan 8.190 nan 0.000 0.455 31 E N -0.297 119.891 120.200 -0.020 0.000 2.072 31 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 31 E C 2.194 178.782 176.600 -0.020 0.000 0.982 31 E CA 1.215 57.605 56.400 -0.016 0.000 0.803 31 E CB -0.078 29.615 29.700 -0.012 0.000 0.755 31 E HN 0.435 nan 8.360 nan 0.000 0.453 32 L N 1.151 122.359 121.223 -0.024 0.000 2.017 32 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 32 L C 2.104 178.950 176.870 -0.041 0.000 1.073 32 L CA 1.559 56.382 54.840 -0.028 0.000 0.745 32 L CB -0.563 41.478 42.059 -0.031 0.000 0.894 32 L HN 0.198 nan 8.230 nan 0.000 0.432 33 L N -0.482 120.710 121.223 -0.052 0.000 1.994 33 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 33 L C 2.392 179.221 176.870 -0.068 0.000 1.071 33 L CA 1.442 56.237 54.840 -0.075 0.000 0.745 33 L CB -0.844 41.172 42.059 -0.073 0.000 0.892 33 L HN 0.368 nan 8.230 nan 0.000 0.431 34 N N 0.035 118.709 118.700 -0.043 0.000 2.272 34 N HA -0.212 4.528 4.740 -0.000 0.000 0.185 34 N C 1.924 177.424 175.510 -0.017 0.000 1.014 34 N CA 1.096 54.128 53.050 -0.029 0.000 0.870 34 N CB -0.175 38.302 38.487 -0.017 0.000 0.975 34 N HN 0.303 nan 8.380 nan 0.000 0.433 35 R N 0.773 121.264 120.500 -0.015 0.000 2.075 35 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 35 R C 1.901 178.212 176.300 0.018 0.000 1.126 35 R CA 1.073 57.175 56.100 0.003 0.000 0.963 35 R CB 0.167 30.468 30.300 0.001 0.000 0.858 35 R HN 0.164 nan 8.270 nan 0.000 0.435 36 Q N -0.078 119.714 119.800 -0.013 0.000 2.083 36 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 36 Q C 2.255 178.255 176.000 0.000 0.000 0.969 36 Q CA 1.239 57.037 55.803 -0.008 0.000 0.838 36 Q CB -0.310 28.321 28.738 -0.180 0.000 0.900 36 Q HN 0.224 nan 8.270 nan 0.000 0.436 37 V N 1.683 121.554 119.914 -0.070 0.000 2.282 37 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 37 V C 2.387 178.520 176.094 0.064 0.000 1.057 37 V CA 1.699 63.979 62.300 -0.033 0.000 1.032 37 V CB -0.630 31.169 31.823 -0.040 0.000 0.645 37 V HN 0.279 nan 8.190 nan 0.000 0.447 38 I N -0.565 120.037 120.570 0.052 0.000 2.163 38 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 38 I C 2.657 178.823 176.117 0.082 0.000 1.085 38 I CA 2.129 63.463 61.300 0.057 0.000 1.347 38 I CB -0.435 37.588 38.000 0.038 0.000 1.044 38 I HN 0.396 nan 8.210 nan 0.000 0.408 39 Q N 0.494 120.363 119.800 0.114 0.000 2.050 39 Q HA -0.217 4.122 4.340 -0.000 0.000 0.202 39 Q C 2.266 178.330 176.000 0.107 0.000 0.980 39 Q CA 1.920 57.785 55.803 0.105 0.000 0.840 39 Q CB -0.056 28.766 28.738 0.140 0.000 0.898 39 Q HN 0.322 nan 8.270 nan 0.000 0.424 40 F N 0.523 120.438 119.950 -0.057 0.000 2.102 40 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 40 F C 2.097 177.866 175.800 -0.051 0.000 1.105 40 F CA 0.987 58.949 58.000 -0.063 0.000 1.239 40 F CB -0.376 38.603 39.000 -0.035 0.000 0.991 40 F HN 0.103 nan 8.300 nan 0.000 0.474 41 I N -0.221 120.448 120.570 0.164 0.000 2.208 41 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 41 I C 2.179 178.312 176.117 0.026 0.000 1.097 41 I CA 1.867 63.215 61.300 0.080 0.000 1.363 41 I CB -0.483 37.556 38.000 0.064 0.000 1.051 41 I HN 0.097 nan 8.210 nan 0.000 0.413 42 D N 0.873 121.284 120.400 0.018 0.000 2.117 42 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 42 D C 2.009 178.274 176.300 -0.059 0.000 0.982 42 D CA 0.948 54.943 54.000 -0.008 0.000 0.828 42 D CB 0.006 40.810 40.800 0.006 0.000 0.967 42 D HN 0.124 nan 8.370 nan 0.000 0.464 43 L N 0.339 121.491 121.223 -0.119 0.000 2.083 43 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 43 L C 2.300 179.061 176.870 -0.181 0.000 1.083 43 L CA 2.043 56.749 54.840 -0.224 0.000 0.752 43 L CB -0.817 40.967 42.059 -0.458 0.000 0.899 43 L HN 0.154 nan 8.230 nan 0.000 0.433 44 S N -1.234 114.392 115.700 -0.123 0.000 2.383 44 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 44 S C 2.035 176.560 174.600 -0.126 0.000 1.026 44 S CA 1.267 59.412 58.200 -0.093 0.000 0.981 44 S CB -0.881 62.299 63.200 -0.032 0.000 0.818 44 S HN 0.478 nan 8.310 nan 0.000 0.472 45 L N 0.706 121.873 121.223 -0.094 0.000 2.046 45 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 45 L C 2.664 179.433 176.870 -0.168 0.000 1.077 45 L CA 1.320 56.103 54.840 -0.095 0.000 0.747 45 L CB -0.595 41.452 42.059 -0.020 0.000 0.896 45 L HN 0.311 nan 8.230 nan 0.000 0.432 46 I N -0.534 119.935 120.570 -0.169 0.000 2.226 46 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 46 I C 2.507 178.402 176.117 -0.371 0.000 1.100 46 I CA 1.460 62.584 61.300 -0.293 0.000 1.374 46 I CB -0.502 37.365 38.000 -0.222 0.000 1.057 46 I HN 0.266 nan 8.210 nan 0.000 0.413 47 T N 0.641 115.062 114.554 -0.221 0.000 2.699 47 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 47 T C 1.980 176.461 174.700 -0.366 0.000 1.036 47 T CA 1.218 63.210 62.100 -0.179 0.000 1.147 47 T CB -0.115 68.721 68.868 -0.054 0.000 0.862 47 T HN 0.174 nan 8.240 nan 0.000 0.446 48 K N 0.772 120.859 120.400 -0.521 0.000 2.103 48 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 48 K C 2.527 178.581 176.600 -0.909 0.000 1.052 48 K CA 0.715 56.439 56.287 -0.938 0.000 0.945 48 K CB -0.314 31.459 32.500 -1.211 0.000 0.722 48 K HN 0.292 nan 8.250 nan 0.000 0.443 49 Q N 0.415 119.922 119.800 -0.490 0.000 2.061 49 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 49 Q C 2.033 177.976 176.000 -0.095 0.000 0.984 49 Q CA 1.828 57.567 55.803 -0.106 0.000 0.846 49 Q CB -0.235 28.427 28.738 -0.127 0.000 0.902 49 Q HN 0.273 nan 8.270 nan 0.000 0.421 50 A N -0.177 122.455 122.820 -0.313 0.000 1.858 50 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 50 A C 1.928 179.307 177.584 -0.342 0.000 1.190 50 A CA 2.004 53.814 52.037 -0.378 0.000 0.617 50 A CB -1.080 17.802 19.000 -0.197 0.000 0.827 50 A HN 0.614 nan 8.150 nan 0.000 0.443 51 H N -1.660 117.204 119.070 -0.343 0.000 2.289 51 H HA -0.239 4.317 4.556 -0.000 0.000 0.294 51 H C 1.828 177.207 175.328 0.085 0.000 1.095 51 H CA 2.616 58.510 56.048 -0.257 0.000 1.256 51 H CB -0.266 29.176 29.762 -0.533 0.000 1.359 51 H HN 0.622 nan 8.280 nan 0.000 0.487 52 W N 0.524 121.833 121.300 0.016 0.000 2.418 52 W HA 0.016 4.676 4.660 -0.000 0.000 0.292 52 W C 1.078 177.630 176.519 0.055 0.000 1.213 52 W CA 0.686 58.049 57.345 0.031 0.000 1.283 52 W CB -0.465 29.053 29.460 0.096 0.000 1.119 52 W HN 0.379 nan 8.180 nan 0.000 0.542 53 N N 0.334 119.202 118.700 0.280 0.000 2.251 53 N HA 0.066 4.806 4.740 -0.000 0.000 0.217 53 N C 0.409 176.094 175.510 0.292 0.000 1.124 53 N CA 0.166 53.389 53.050 0.289 0.000 0.843 53 N CB 0.050 38.739 38.487 0.336 0.000 1.024 53 N HN 0.200 nan 8.380 nan 0.000 0.501 54 M N -0.314 119.380 119.600 0.158 0.000 2.342 54 M HA 0.516 4.996 4.480 -0.000 0.000 0.332 54 M C -0.367 176.094 176.300 0.268 0.000 1.166 54 M CA -0.249 55.209 55.300 0.263 0.000 1.086 54 M CB 1.479 34.187 32.600 0.180 0.000 1.541 54 M HN -0.235 nan 8.290 nan 0.000 0.462 55 R N 0.382 121.018 120.500 0.226 0.000 2.680 55 R HA 0.825 5.165 4.340 -0.000 0.000 0.269 55 R C -0.719 175.634 176.300 0.088 0.000 1.026 55 R CA -0.280 55.829 56.100 0.015 0.000 0.889 55 R CB 2.374 32.636 30.300 -0.063 0.000 1.241 55 R HN 1.176 nan 8.270 nan 0.000 0.463 56 G N 0.444 109.262 108.800 0.031 0.000 2.362 56 G HA2 0.231 4.191 3.960 -0.000 0.000 0.517 56 G HA3 0.231 4.191 3.960 -0.000 0.000 0.517 56 G C -1.152 173.801 174.900 0.089 0.000 1.256 56 G CA -0.585 44.549 45.100 0.057 0.000 1.027 56 G HN 0.765 nan 8.290 nan 0.000 0.491 57 A N -0.164 122.694 122.820 0.064 0.000 2.565 57 A HA 0.471 4.791 4.320 -0.000 0.000 0.237 57 A C 1.340 178.965 177.584 0.069 0.000 1.053 57 A CA 1.779 53.849 52.037 0.055 0.000 0.755 57 A CB -0.230 18.789 19.000 0.032 0.000 0.980 57 A HN 2.586 nan 8.150 nan 0.000 0.506 58 N N 0.001 118.734 118.700 0.055 0.000 2.747 58 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 58 N C 0.025 175.557 175.510 0.037 0.000 1.107 58 N CA 1.453 54.517 53.050 0.023 0.000 0.707 58 N CB -1.859 36.619 38.487 -0.015 0.000 1.054 58 N HN 0.796 nan 8.380 nan 0.000 0.555 59 F N 0.537 120.468 119.950 -0.032 0.000 2.031 59 F HA -0.088 4.439 4.527 -0.000 0.000 0.295 59 F C 2.144 177.928 175.800 -0.028 0.000 1.133 59 F CA 1.835 59.814 58.000 -0.034 0.000 1.188 59 F CB -0.622 38.343 39.000 -0.058 0.000 0.974 59 F HN 0.169 nan 8.300 nan 0.000 0.473 60 I N 1.287 121.634 120.570 -0.371 0.000 2.151 60 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 60 I C 2.427 178.352 176.117 -0.320 0.000 1.080 60 I CA 1.870 62.888 61.300 -0.470 0.000 1.339 60 I CB -1.191 36.772 38.000 -0.062 0.000 1.039 60 I HN 0.309 nan 8.210 nan 0.000 0.409 61 A N -0.675 122.021 122.820 -0.207 0.000 1.902 61 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 61 A C 2.390 179.827 177.584 -0.246 0.000 1.181 61 A CA 2.098 54.019 52.037 -0.192 0.000 0.623 61 A CB -1.220 17.686 19.000 -0.157 0.000 0.818 61 A HN 0.331 nan 8.150 nan 0.000 0.443 62 V N -0.546 119.219 119.914 -0.250 0.000 2.358 62 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 62 V C 2.448 178.369 176.094 -0.289 0.000 1.047 62 V CA 2.427 64.572 62.300 -0.258 0.000 1.035 62 V CB -0.967 30.754 31.823 -0.170 0.000 0.658 62 V HN 0.857 nan 8.190 nan 0.000 0.452 63 H N 0.889 119.669 119.070 -0.483 0.000 2.319 63 H HA -0.193 4.362 4.556 -0.000 0.000 0.299 63 H C 2.262 177.466 175.328 -0.207 0.000 1.092 63 H CA 2.460 58.224 56.048 -0.473 0.000 1.302 63 H CB 0.017 29.166 29.762 -1.021 0.000 1.373 63 H HN 0.539 nan 8.280 nan 0.000 0.497 64 E N -0.194 119.850 120.200 -0.261 0.000 2.107 64 E HA -0.156 4.193 4.350 -0.000 0.000 0.191 64 E C 2.401 178.791 176.600 -0.350 0.000 0.982 64 E CA 0.890 57.136 56.400 -0.255 0.000 0.809 64 E CB -0.129 29.480 29.700 -0.152 0.000 0.756 64 E HN 0.544 nan 8.360 nan 0.000 0.459 65 M N 1.078 120.434 119.600 -0.406 0.000 2.080 65 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 65 M C 2.102 177.802 176.300 -1.000 0.000 1.068 65 M CA 1.574 56.513 55.300 -0.602 0.000 1.109 65 M CB -0.069 32.183 32.600 -0.581 0.000 1.342 65 M HN 0.109 nan 8.290 nan 0.000 0.405 66 L N 0.041 120.764 121.223 -0.834 0.000 2.042 66 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 66 L C 2.126 178.611 176.870 -0.641 0.000 1.076 66 L CA 1.790 56.154 54.840 -0.794 0.000 0.749 66 L CB -0.971 40.820 42.059 -0.447 0.000 0.893 66 L HN 0.401 nan 8.230 nan 0.000 0.432 67 D N 0.024 120.038 120.400 -0.642 0.000 2.149 67 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 67 D C 2.147 178.229 176.300 -0.363 0.000 0.990 67 D CA 1.385 55.023 54.000 -0.604 0.000 0.839 67 D CB -0.053 40.412 40.800 -0.559 0.000 0.948 67 D HN 0.229 nan 8.370 nan 0.000 0.460 68 G N -0.585 108.008 108.800 -0.346 0.000 2.421 68 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 68 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 68 G C 1.624 176.470 174.900 -0.090 0.000 1.171 68 G CA 0.442 45.430 45.100 -0.187 0.000 0.775 68 G HN 0.376 nan 8.290 nan 0.000 0.543 69 F N 0.480 120.169 119.950 -0.434 0.000 2.126 69 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 69 F C 2.991 178.662 175.800 -0.215 0.000 1.096 69 F CA 0.885 58.523 58.000 -0.603 0.000 1.255 69 F CB -0.109 38.516 39.000 -0.625 0.000 0.997 69 F HN 0.043 nan 8.300 nan 0.000 0.479 70 R N 0.996 121.488 120.500 -0.014 0.000 2.091 70 R HA -0.154 4.185 4.340 -0.000 0.000 0.238 70 R C 1.943 178.245 176.300 0.004 0.000 1.136 70 R CA 2.148 58.222 56.100 -0.043 0.000 0.959 70 R CB -1.003 29.185 30.300 -0.186 0.000 0.856 70 R HN 0.170 nan 8.270 nan 0.000 0.437 71 T N 0.875 115.421 114.554 -0.014 0.000 2.746 71 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 71 T C 1.838 176.581 174.700 0.071 0.000 1.039 71 T CA 1.637 63.744 62.100 0.012 0.000 1.142 71 T CB -0.310 68.555 68.868 -0.005 0.000 0.866 71 T HN 0.455 nan 8.240 nan 0.000 0.444 72 A N 1.112 124.020 122.820 0.147 0.000 1.898 72 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 72 A C 2.192 179.974 177.584 0.329 0.000 1.181 72 A CA 1.019 53.202 52.037 0.243 0.000 0.620 72 A CB -0.755 18.549 19.000 0.506 0.000 0.819 72 A HN 0.321 nan 8.150 nan 0.000 0.442 73 L N 0.016 121.448 121.223 0.347 0.000 2.012 73 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 73 L C 2.413 179.474 176.870 0.318 0.000 1.073 73 L CA 1.599 56.656 54.840 0.361 0.000 0.748 73 L CB -0.767 41.396 42.059 0.173 0.000 0.891 73 L HN 0.418 nan 8.230 nan 0.000 0.431 74 I N -0.726 119.946 120.570 0.169 0.000 2.226 74 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 74 I C 2.044 178.204 176.117 0.071 0.000 1.100 74 I CA 1.225 62.588 61.300 0.106 0.000 1.374 74 I CB -0.365 37.666 38.000 0.051 0.000 1.057 74 I HN 0.304 nan 8.210 nan 0.000 0.413 75 D N -0.204 120.213 120.400 0.028 0.000 2.117 75 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 75 D C 2.116 178.372 176.300 -0.073 0.000 0.982 75 D CA 1.276 55.240 54.000 -0.060 0.000 0.828 75 D CB -0.409 40.307 40.800 -0.141 0.000 0.967 75 D HN 0.403 nan 8.370 nan 0.000 0.464 76 H N 0.792 119.895 119.070 0.056 0.000 2.321 76 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 76 H C 2.417 177.668 175.328 -0.129 0.000 1.087 76 H CA 0.550 56.589 56.048 -0.015 0.000 1.319 76 H CB -0.593 29.215 29.762 0.077 0.000 1.379 76 H HN 0.153 nan 8.280 nan 0.000 0.501 77 L N 1.029 122.288 121.223 0.060 0.000 1.990 77 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 77 L C 1.835 178.674 176.870 -0.052 0.000 1.072 77 L CA 1.967 56.775 54.840 -0.054 0.000 0.755 77 L CB -0.268 41.853 42.059 0.104 0.000 0.889 77 L HN 0.080 nan 8.230 nan 0.000 0.432 78 D N -0.442 119.950 120.400 -0.013 0.000 2.123 78 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 78 D C 2.146 178.423 176.300 -0.039 0.000 0.992 78 D CA 1.871 55.858 54.000 -0.022 0.000 0.833 78 D CB -0.350 40.442 40.800 -0.014 0.000 0.954 78 D HN 0.417 nan 8.370 nan 0.000 0.455 79 T N 0.640 115.169 114.554 -0.043 0.000 2.720 79 T HA -0.132 4.217 4.350 -0.000 0.000 0.268 79 T C 2.112 176.774 174.700 -0.062 0.000 1.037 79 T CA 1.069 63.142 62.100 -0.045 0.000 1.144 79 T CB -0.161 68.689 68.868 -0.031 0.000 0.864 79 T HN 0.181 nan 8.240 nan 0.000 0.444 80 M N 0.896 120.437 119.600 -0.097 0.000 2.132 80 M HA -0.010 4.470 4.480 -0.000 0.000 0.263 80 M C 2.878 179.124 176.300 -0.089 0.000 1.065 80 M CA 1.479 56.706 55.300 -0.122 0.000 1.122 80 M CB -0.529 31.941 32.600 -0.216 0.000 1.365 80 M HN 0.296 nan 8.290 nan 0.000 0.411 81 A N 0.663 123.437 122.820 -0.075 0.000 1.883 81 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 81 A C 1.945 179.504 177.584 -0.041 0.000 1.186 81 A CA 1.886 53.892 52.037 -0.051 0.000 0.624 81 A CB -0.741 18.237 19.000 -0.036 0.000 0.822 81 A HN 0.550 nan 8.150 nan 0.000 0.444 82 E N -1.081 119.095 120.200 -0.040 0.000 2.110 82 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 82 E C 2.287 178.864 176.600 -0.038 0.000 0.988 82 E CA 1.204 57.583 56.400 -0.034 0.000 0.804 82 E CB -0.142 29.539 29.700 -0.031 0.000 0.745 82 E HN 0.452 nan 8.360 nan 0.000 0.458 83 R N 1.337 121.810 120.500 -0.045 0.000 2.081 83 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 83 R C 1.999 178.273 176.300 -0.045 0.000 1.131 83 R CA 1.676 57.748 56.100 -0.046 0.000 0.960 83 R CB -0.750 29.519 30.300 -0.052 0.000 0.856 83 R HN 0.156 nan 8.270 nan 0.000 0.436 84 A N -0.298 122.494 122.820 -0.046 0.000 1.865 84 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 84 A C 2.347 179.910 177.584 -0.035 0.000 1.191 84 A CA 1.931 53.943 52.037 -0.040 0.000 0.623 84 A CB -0.891 18.086 19.000 -0.039 0.000 0.826 84 A HN 0.180 nan 8.150 nan 0.000 0.444 85 V N -0.137 119.757 119.914 -0.033 0.000 2.490 85 V HA -0.321 3.798 4.120 -0.000 0.000 0.250 85 V C 2.615 178.688 176.094 -0.036 0.000 1.061 85 V CA 2.274 64.557 62.300 -0.029 0.000 1.064 85 V CB -0.937 30.871 31.823 -0.024 0.000 0.670 85 V HN 0.644 nan 8.190 nan 0.000 0.461 86 Q N -0.414 119.362 119.800 -0.040 0.000 2.124 86 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 86 Q C 1.912 177.877 176.000 -0.057 0.000 0.977 86 Q CA 1.293 57.068 55.803 -0.047 0.000 0.850 86 Q CB -0.158 28.554 28.738 -0.044 0.000 0.901 86 Q HN 0.546 nan 8.270 nan 0.000 0.429 87 L N -0.755 120.437 121.223 -0.051 0.000 2.645 87 L HA 0.140 4.480 4.340 -0.000 0.000 0.235 87 L C 0.992 177.831 176.870 -0.051 0.000 1.150 87 L CA 0.378 55.187 54.840 -0.053 0.000 0.911 87 L CB -0.157 41.876 42.059 -0.043 0.000 1.077 87 L HN 0.443 nan 8.230 nan 0.000 0.438 88 G N -0.484 108.287 108.800 -0.050 0.000 2.176 88 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 88 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 88 G C 0.550 175.437 174.900 -0.022 0.000 0.979 88 G CA -0.139 44.938 45.100 -0.039 0.000 0.641 88 G HN 0.519 nan 8.290 nan 0.000 0.530 89 G N -1.313 107.473 108.800 -0.023 0.000 2.525 89 G HA2 0.625 4.585 3.960 -0.000 0.000 0.287 89 G HA3 0.625 4.585 3.960 -0.000 0.000 0.287 89 G C -0.405 174.487 174.900 -0.013 0.000 1.350 89 G CA 0.073 45.163 45.100 -0.016 0.000 1.039 89 G HN 0.974 nan 8.290 nan 0.000 0.513 90 V N 0.547 120.455 119.914 -0.010 0.000 2.407 90 V HA 0.580 4.700 4.120 -0.000 0.000 0.291 90 V C 0.532 176.620 176.094 -0.010 0.000 1.018 90 V CA -0.809 61.486 62.300 -0.007 0.000 0.842 90 V CB 0.989 32.810 31.823 -0.002 0.000 0.996 90 V HN 1.033 nan 8.190 nan 0.000 0.426 91 A N 6.596 129.409 122.820 -0.011 0.000 2.450 91 A HA 0.669 4.989 4.320 -0.000 0.000 0.255 91 A C -0.404 177.177 177.584 -0.006 0.000 1.096 91 A CA -0.019 52.010 52.037 -0.013 0.000 0.778 91 A CB 0.002 18.992 19.000 -0.016 0.000 1.031 91 A HN 0.814 nan 8.150 nan 0.000 0.494 92 L N 2.992 124.212 121.223 -0.005 0.000 2.298 92 L HA 0.605 4.945 4.340 -0.000 0.000 0.284 92 L C 0.975 177.849 176.870 0.007 0.000 1.013 92 L CA -0.076 54.766 54.840 0.002 0.000 0.824 92 L CB 1.847 43.908 42.059 0.003 0.000 1.221 92 L HN 0.869 nan 8.230 nan 0.000 0.418 93 G N 0.590 109.396 108.800 0.011 0.000 4.385 93 G HA2 0.084 4.044 3.960 -0.000 0.000 0.283 93 G HA3 0.084 4.044 3.960 -0.000 0.000 0.283 93 G C 0.278 175.191 174.900 0.021 0.000 1.020 93 G CA -0.012 45.098 45.100 0.017 0.000 0.790 93 G HN 0.514 nan 8.290 nan 0.000 0.420 94 T N -2.813 111.752 114.554 0.019 0.000 2.899 94 T HA 0.326 4.676 4.350 -0.000 0.000 0.295 94 T C 1.517 176.232 174.700 0.025 0.000 1.033 94 T CA 0.633 62.745 62.100 0.021 0.000 1.084 94 T CB 1.901 70.780 68.868 0.018 0.000 0.979 94 T HN -0.056 nan 8.240 nan 0.000 0.532 95 T N 1.026 115.596 114.554 0.028 0.000 2.720 95 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 95 T C 2.019 176.737 174.700 0.029 0.000 1.037 95 T CA 1.955 64.074 62.100 0.031 0.000 1.144 95 T CB -0.519 68.369 68.868 0.034 0.000 0.864 95 T HN 0.733 nan 8.240 nan 0.000 0.444 96 Q N 0.532 120.347 119.800 0.025 0.000 2.084 96 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 96 Q C 2.473 178.487 176.000 0.022 0.000 0.978 96 Q CA 1.306 57.123 55.803 0.023 0.000 0.844 96 Q CB -1.243 27.506 28.738 0.020 0.000 0.898 96 Q HN 0.507 nan 8.270 nan 0.000 0.426 97 V N 1.793 121.720 119.914 0.021 0.000 2.343 97 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 97 V C 2.519 178.626 176.094 0.023 0.000 1.051 97 V CA 1.237 63.548 62.300 0.019 0.000 1.036 97 V CB -0.510 31.324 31.823 0.017 0.000 0.654 97 V HN 0.230 nan 8.190 nan 0.000 0.451 98 I N 0.816 121.402 120.570 0.026 0.000 2.142 98 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 98 I C 2.486 178.621 176.117 0.030 0.000 1.078 98 I CA 1.890 63.208 61.300 0.030 0.000 1.343 98 I CB -1.668 36.352 38.000 0.033 0.000 1.046 98 I HN 0.486 nan 8.210 nan 0.000 0.405 99 N N 1.128 119.847 118.700 0.031 0.000 2.149 99 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 99 N C 1.947 177.474 175.510 0.028 0.000 1.019 99 N CA 2.275 55.345 53.050 0.032 0.000 0.857 99 N CB 0.148 38.654 38.487 0.033 0.000 0.997 99 N HN 0.461 nan 8.380 nan 0.000 0.426 100 S N -0.743 114.972 115.700 0.025 0.000 2.446 100 S HA 0.090 4.560 4.470 -0.000 0.000 0.225 100 S C 1.510 176.122 174.600 0.020 0.000 1.016 100 S CA 0.437 58.650 58.200 0.021 0.000 0.943 100 S CB 0.122 63.333 63.200 0.019 0.000 0.786 100 S HN 0.278 nan 8.310 nan 0.000 0.508 101 K N 0.938 121.351 120.400 0.021 0.000 2.402 101 K HA 0.181 4.501 4.320 -0.000 0.000 0.204 101 K C 0.277 176.891 176.600 0.023 0.000 1.056 101 K CA 0.019 56.318 56.287 0.020 0.000 1.069 101 K CB 0.807 33.317 32.500 0.018 0.000 0.888 101 K HN 0.340 nan 8.250 nan 0.000 0.546 102 T N 2.975 117.545 114.554 0.026 0.000 2.902 102 T HA 0.069 4.419 4.350 -0.000 0.000 0.301 102 T C -1.551 173.164 174.700 0.026 0.000 1.012 102 T CA -1.185 60.932 62.100 0.028 0.000 1.151 102 T CB 0.773 69.659 68.868 0.030 0.000 0.946 102 T HN 0.042 nan 8.240 nan 0.000 0.542 103 P HA 0.212 nan 4.420 nan 0.000 0.255 103 P C -0.146 177.168 177.300 0.023 0.000 1.248 103 P CA 0.060 63.172 63.100 0.021 0.000 0.807 103 P CB 0.195 31.905 31.700 0.018 0.000 1.150 104 L N 0.709 121.948 121.223 0.026 0.000 2.275 104 L HA 0.340 4.679 4.340 -0.000 0.000 0.288 104 L C 0.884 177.786 176.870 0.054 0.000 1.046 104 L CA -0.959 53.903 54.840 0.038 0.000 0.805 104 L CB 1.244 43.323 42.059 0.033 0.000 1.193 104 L HN -0.131 nan 8.230 nan 0.000 0.426 105 K N 2.475 122.909 120.400 0.057 0.000 2.484 105 K HA 0.007 4.327 4.320 -0.000 0.000 0.280 105 K C 0.384 177.033 176.600 0.081 0.000 1.013 105 K CA -0.072 56.247 56.287 0.054 0.000 1.029 105 K CB 0.704 33.227 32.500 0.039 0.000 0.902 105 K HN 0.589 nan 8.250 nan 0.000 0.481 106 S N 3.596 119.338 115.700 0.070 0.000 2.642 106 S HA -0.163 4.307 4.470 -0.000 0.000 0.308 106 S C -0.657 174.017 174.600 0.123 0.000 1.255 106 S CA -0.149 58.108 58.200 0.095 0.000 1.057 106 S CB 0.007 63.246 63.200 0.066 0.000 0.785 106 S HN 0.467 nan 8.310 nan 0.000 0.500 107 Y N 6.924 127.251 120.300 0.045 0.000 2.335 107 Y HA 0.369 4.919 4.550 -0.000 0.000 0.331 107 Y C -1.671 174.259 175.900 0.050 0.000 1.094 107 Y CA -2.008 56.125 58.100 0.055 0.000 1.253 107 Y CB 0.660 39.166 38.460 0.078 0.000 1.203 107 Y HN 0.543 nan 8.280 nan 0.000 0.508 108 P HA -0.014 nan 4.420 nan 0.000 0.263 108 P C -0.234 177.046 177.300 -0.033 0.000 1.195 108 P CA 0.495 63.460 63.100 -0.224 0.000 0.762 108 P CB 0.745 32.219 31.700 -0.376 0.000 0.799 109 L N 2.326 123.570 121.223 0.036 0.000 2.685 109 L HA 0.116 4.455 4.340 -0.000 0.000 0.233 109 L C 1.164 178.039 176.870 0.010 0.000 1.173 109 L CA 0.284 55.179 54.840 0.092 0.000 0.961 109 L CB -0.413 41.708 42.059 0.103 0.000 1.217 109 L HN 0.407 nan 8.230 nan 0.000 0.478 110 D N 0.279 120.634 120.400 -0.076 0.000 2.520 110 D HA 0.084 4.723 4.640 -0.000 0.000 0.223 110 D C 0.593 176.741 176.300 -0.253 0.000 1.186 110 D CA -0.187 53.744 54.000 -0.116 0.000 0.821 110 D CB 0.245 41.020 40.800 -0.041 0.000 1.072 110 D HN 0.362 nan 8.370 nan 0.000 0.518 111 I N -2.161 118.203 120.570 -0.345 0.000 2.797 111 I HA 0.407 4.577 4.170 -0.000 0.000 0.310 111 I C 0.399 176.187 176.117 -0.548 0.000 0.990 111 I CA -0.596 60.465 61.300 -0.399 0.000 1.228 111 I CB 1.345 39.059 38.000 -0.478 0.000 1.406 111 I HN -0.224 nan 8.210 nan 0.000 0.534 112 H N 1.207 120.268 119.070 -0.014 0.000 3.051 112 H HA 0.148 4.704 4.556 -0.000 0.000 0.218 112 H C 0.045 175.498 175.328 0.208 0.000 0.898 112 H CA -0.234 55.926 56.048 0.187 0.000 0.989 112 H CB 0.026 29.855 29.762 0.112 0.000 1.343 112 H HN 0.699 nan 8.280 nan 0.000 0.499 113 N N 1.665 120.481 118.700 0.193 0.000 2.356 113 N HA -0.070 4.670 4.740 -0.000 0.000 0.252 113 N C 1.455 177.093 175.510 0.214 0.000 1.241 113 N CA 0.221 53.364 53.050 0.155 0.000 0.861 113 N CB 1.105 39.635 38.487 0.073 0.000 1.075 113 N HN -0.148 nan 8.380 nan 0.000 0.461 114 V N 2.364 122.403 119.914 0.208 0.000 2.287 114 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 114 V C 2.208 178.400 176.094 0.162 0.000 1.053 114 V CA 1.617 64.046 62.300 0.215 0.000 1.027 114 V CB -0.640 31.276 31.823 0.154 0.000 0.646 114 V HN 0.734 nan 8.190 nan 0.000 0.447 115 Q N -0.352 119.508 119.800 0.100 0.000 2.124 115 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 115 Q C 2.057 178.092 176.000 0.059 0.000 0.977 115 Q CA 1.657 57.499 55.803 0.067 0.000 0.850 115 Q CB -0.575 28.188 28.738 0.042 0.000 0.901 115 Q HN 0.653 nan 8.270 nan 0.000 0.429 116 D N -0.201 120.218 120.400 0.033 0.000 2.097 116 D HA -0.146 4.493 4.640 -0.000 0.000 0.195 116 D C 1.901 178.187 176.300 -0.023 0.000 0.989 116 D CA 1.017 54.992 54.000 -0.041 0.000 0.827 116 D CB -0.299 40.422 40.800 -0.133 0.000 0.966 116 D HN 0.356 nan 8.370 nan 0.000 0.456 117 H N -0.048 119.076 119.070 0.090 0.000 2.353 117 H HA -0.076 4.479 4.556 -0.000 0.000 0.300 117 H C 2.192 177.609 175.328 0.150 0.000 1.090 117 H CA 0.573 56.725 56.048 0.174 0.000 1.327 117 H CB -0.282 29.595 29.762 0.192 0.000 1.383 117 H HN 0.077 nan 8.280 nan 0.000 0.508 118 L N 1.381 122.731 121.223 0.212 0.000 2.042 118 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 118 L C 2.302 179.236 176.870 0.106 0.000 1.076 118 L CA 1.676 56.588 54.840 0.119 0.000 0.749 118 L CB -0.564 41.538 42.059 0.071 0.000 0.893 118 L HN 0.141 nan 8.230 nan 0.000 0.432 119 K N -1.131 119.322 120.400 0.088 0.000 2.057 119 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 119 K C 1.944 178.598 176.600 0.090 0.000 1.050 119 K CA 0.924 57.253 56.287 0.069 0.000 0.935 119 K CB -0.065 32.456 32.500 0.035 0.000 0.715 119 K HN 0.210 nan 8.250 nan 0.000 0.439 120 E N 1.060 121.320 120.200 0.100 0.000 2.077 120 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 120 E C 2.096 178.867 176.600 0.285 0.000 0.989 120 E CA 1.020 57.495 56.400 0.125 0.000 0.800 120 E CB -0.154 29.543 29.700 -0.005 0.000 0.746 120 E HN 0.301 nan 8.360 nan 0.000 0.452 121 L N 0.393 121.813 121.223 0.327 0.000 2.056 121 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 121 L C 2.568 179.597 176.870 0.264 0.000 1.078 121 L CA 1.006 56.037 54.840 0.318 0.000 0.749 121 L CB -0.559 41.605 42.059 0.176 0.000 0.901 121 L HN 0.051 nan 8.230 nan 0.000 0.433 122 A N 0.179 123.092 122.820 0.156 0.000 1.892 122 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 122 A C 1.922 179.605 177.584 0.166 0.000 1.188 122 A CA 2.249 54.367 52.037 0.134 0.000 0.631 122 A CB -0.614 18.443 19.000 0.094 0.000 0.822 122 A HN 0.371 nan 8.150 nan 0.000 0.447 123 D N -0.547 119.941 120.400 0.146 0.000 2.084 123 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 123 D C 2.234 178.613 176.300 0.132 0.000 0.990 123 D CA 1.219 55.290 54.000 0.118 0.000 0.826 123 D CB -0.334 40.521 40.800 0.092 0.000 0.971 123 D HN 0.283 nan 8.370 nan 0.000 0.453 124 R N 0.018 120.624 120.500 0.176 0.000 2.081 124 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 124 R C 2.409 178.759 176.300 0.082 0.000 1.131 124 R CA 0.769 56.948 56.100 0.131 0.000 0.960 124 R CB -1.245 29.154 30.300 0.164 0.000 0.856 124 R HN 0.371 nan 8.270 nan 0.000 0.436 125 Y N 1.267 121.578 120.300 0.018 0.000 2.224 125 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 125 Y C 2.583 178.466 175.900 -0.029 0.000 1.146 125 Y CA 1.282 59.370 58.100 -0.021 0.000 1.182 125 Y CB -0.622 37.847 38.460 0.015 0.000 0.983 125 Y HN 0.131 nan 8.280 nan 0.000 0.524 126 A N 0.065 122.978 122.820 0.155 0.000 1.902 126 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 126 A C 2.280 179.883 177.584 0.032 0.000 1.181 126 A CA 1.836 53.923 52.037 0.083 0.000 0.623 126 A CB -1.049 18.000 19.000 0.082 0.000 0.818 126 A HN 0.472 nan 8.150 nan 0.000 0.443 127 I N -0.423 120.161 120.570 0.024 0.000 2.179 127 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 127 I C 2.348 178.448 176.117 -0.029 0.000 1.088 127 I CA 1.398 62.699 61.300 0.002 0.000 1.357 127 I CB -0.340 37.665 38.000 0.007 0.000 1.051 127 I HN 0.171 nan 8.210 nan 0.000 0.409 128 V N 0.912 120.776 119.914 -0.083 0.000 2.358 128 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 128 V C 2.672 178.698 176.094 -0.113 0.000 1.047 128 V CA 1.816 64.033 62.300 -0.139 0.000 1.035 128 V CB -1.074 30.540 31.823 -0.348 0.000 0.658 128 V HN 0.475 nan 8.190 nan 0.000 0.452 129 A N 0.795 123.552 122.820 -0.105 0.000 1.858 129 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 129 A C 2.098 179.659 177.584 -0.039 0.000 1.190 129 A CA 2.123 54.115 52.037 -0.075 0.000 0.617 129 A CB -0.722 18.257 19.000 -0.034 0.000 0.827 129 A HN 0.579 nan 8.150 nan 0.000 0.443 130 N N 0.156 118.844 118.700 -0.020 0.000 2.166 130 N HA -0.151 4.588 4.740 -0.000 0.000 0.186 130 N C 1.481 176.986 175.510 -0.009 0.000 1.019 130 N CA 1.547 54.590 53.050 -0.011 0.000 0.856 130 N CB -0.442 38.044 38.487 -0.001 0.000 0.993 130 N HN 0.612 nan 8.380 nan 0.000 0.426 131 D N 0.888 121.285 120.400 -0.004 0.000 2.084 131 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 131 D C 1.926 178.234 176.300 0.013 0.000 0.985 131 D CA 0.533 54.536 54.000 0.006 0.000 0.826 131 D CB -0.355 40.454 40.800 0.014 0.000 0.978 131 D HN -0.021 nan 8.370 nan 0.000 0.456 132 V N 0.661 120.593 119.914 0.031 0.000 2.490 132 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 132 V C 2.637 178.731 176.094 -0.001 0.000 1.061 132 V CA 2.196 64.522 62.300 0.043 0.000 1.064 132 V CB -0.478 31.424 31.823 0.132 0.000 0.670 132 V HN 0.178 nan 8.190 nan 0.000 0.461 133 R N -0.252 120.239 120.500 -0.016 0.000 2.096 133 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 133 R C 2.320 178.605 176.300 -0.026 0.000 1.127 133 R CA 1.917 57.998 56.100 -0.031 0.000 0.968 133 R CB -0.164 30.114 30.300 -0.037 0.000 0.861 133 R HN 0.487 nan 8.270 nan 0.000 0.440 134 K N -0.437 119.952 120.400 -0.018 0.000 2.167 134 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 134 K C 1.922 178.512 176.600 -0.017 0.000 1.052 134 K CA 0.924 57.201 56.287 -0.016 0.000 0.956 134 K CB 0.069 32.563 32.500 -0.011 0.000 0.735 134 K HN 0.189 nan 8.250 nan 0.000 0.451 135 A N 1.423 124.234 122.820 -0.015 0.000 2.019 135 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 135 A C 2.009 179.577 177.584 -0.027 0.000 1.164 135 A CA 1.168 53.194 52.037 -0.019 0.000 0.644 135 A CB -0.656 18.334 19.000 -0.017 0.000 0.805 135 A HN 0.181 nan 8.150 nan 0.000 0.449 136 I N -0.359 120.193 120.570 -0.030 0.000 2.118 136 I HA -0.266 3.904 4.170 -0.000 0.000 0.241 136 I C 2.675 178.774 176.117 -0.029 0.000 1.070 136 I CA 1.486 62.766 61.300 -0.034 0.000 1.327 136 I CB -0.726 37.251 38.000 -0.038 0.000 1.034 136 I HN 0.401 nan 8.210 nan 0.000 0.405 137 G N -0.342 108.443 108.800 -0.026 0.000 2.484 137 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 137 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 137 G C 1.528 176.416 174.900 -0.020 0.000 1.130 137 G CA 0.408 45.495 45.100 -0.022 0.000 0.784 137 G HN 0.472 nan 8.290 nan 0.000 0.543 138 E N 0.340 120.528 120.200 -0.020 0.000 2.358 138 E HA 0.262 4.612 4.350 -0.000 0.000 0.195 138 E C 1.253 177.840 176.600 -0.020 0.000 1.010 138 E CA -0.042 56.348 56.400 -0.018 0.000 0.856 138 E CB -0.014 29.676 29.700 -0.016 0.000 0.795 138 E HN 0.305 nan 8.360 nan 0.000 0.504 139 A N 1.294 124.099 122.820 -0.024 0.000 2.354 139 A HA 0.132 4.452 4.320 -0.000 0.000 0.281 139 A C 0.580 178.150 177.584 -0.024 0.000 1.174 139 A CA -0.344 51.677 52.037 -0.027 0.000 0.828 139 A CB 0.502 19.482 19.000 -0.033 0.000 1.099 139 A HN 0.164 nan 8.150 nan 0.000 0.516 140 K N 1.681 122.067 120.400 -0.023 0.000 2.044 140 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 140 K C 0.223 176.810 176.600 -0.022 0.000 1.049 140 K CA 0.942 57.217 56.287 -0.020 0.000 0.945 140 K CB -0.113 32.376 32.500 -0.018 0.000 0.724 140 K HN 0.778 nan 8.250 nan 0.000 0.440 141 D N 1.905 122.290 120.400 -0.025 0.000 2.412 141 D HA -0.058 4.582 4.640 -0.000 0.000 0.257 141 D C 0.438 176.721 176.300 -0.027 0.000 1.217 141 D CA 0.184 54.168 54.000 -0.026 0.000 0.897 141 D CB 0.522 41.304 40.800 -0.030 0.000 1.132 141 D HN 0.047 nan 8.370 nan 0.000 0.493 142 D N 3.412 123.797 120.400 -0.025 0.000 2.106 142 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 142 D C 1.058 177.342 176.300 -0.027 0.000 0.997 142 D CA 1.173 55.158 54.000 -0.024 0.000 0.834 142 D CB 0.077 40.864 40.800 -0.021 0.000 0.956 142 D HN 0.569 nan 8.370 nan 0.000 0.448 143 D N 0.087 120.471 120.400 -0.027 0.000 2.133 143 D HA -0.110 4.529 4.640 -0.000 0.000 0.195 143 D C 2.053 178.333 176.300 -0.033 0.000 0.997 143 D CA 1.162 55.145 54.000 -0.028 0.000 0.840 143 D CB -0.549 40.234 40.800 -0.029 0.000 0.947 143 D HN 0.181 nan 8.370 nan 0.000 0.452 144 T N 0.365 114.897 114.554 -0.037 0.000 2.821 144 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 144 T C 1.986 176.658 174.700 -0.047 0.000 1.046 144 T CA 1.259 63.332 62.100 -0.045 0.000 1.139 144 T CB -0.209 68.631 68.868 -0.046 0.000 0.871 144 T HN 0.201 nan 8.240 nan 0.000 0.454 145 A N 1.512 124.309 122.820 -0.039 0.000 1.933 145 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 145 A C 2.081 179.642 177.584 -0.039 0.000 1.175 145 A CA 1.992 54.006 52.037 -0.039 0.000 0.628 145 A CB -0.738 18.243 19.000 -0.032 0.000 0.814 145 A HN 0.484 nan 8.150 nan 0.000 0.444 146 D N -0.096 120.284 120.400 -0.034 0.000 2.084 146 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 146 D C 1.760 178.043 176.300 -0.029 0.000 0.990 146 D CA 1.437 55.420 54.000 -0.029 0.000 0.826 146 D CB -0.227 40.559 40.800 -0.023 0.000 0.971 146 D HN 0.453 nan 8.370 nan 0.000 0.453 147 I N 0.136 120.687 120.570 -0.032 0.000 2.151 147 I HA -0.286 3.883 4.170 -0.000 0.000 0.243 147 I C 2.340 178.424 176.117 -0.056 0.000 1.080 147 I CA 0.868 62.150 61.300 -0.030 0.000 1.339 147 I CB -0.267 37.705 38.000 -0.047 0.000 1.039 147 I HN 0.153 nan 8.210 nan 0.000 0.409 148 L N -0.245 120.932 121.223 -0.077 0.000 2.141 148 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 148 L C 2.576 179.392 176.870 -0.090 0.000 1.094 148 L CA 1.305 56.087 54.840 -0.097 0.000 0.763 148 L CB -0.897 41.114 42.059 -0.079 0.000 0.908 148 L HN 0.258 nan 8.230 nan 0.000 0.437 149 T N 0.005 114.518 114.554 -0.069 0.000 2.777 149 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 149 T C 2.074 176.724 174.700 -0.083 0.000 1.040 149 T CA 1.285 63.344 62.100 -0.068 0.000 1.141 149 T CB -0.204 68.634 68.868 -0.050 0.000 0.868 149 T HN 0.435 nan 8.240 nan 0.000 0.444 150 A N 1.535 124.321 122.820 -0.056 0.000 1.902 150 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 150 A C 2.645 180.130 177.584 -0.164 0.000 1.181 150 A CA 1.886 53.912 52.037 -0.018 0.000 0.623 150 A CB -1.129 17.927 19.000 0.094 0.000 0.818 150 A HN 0.507 nan 8.150 nan 0.000 0.443 151 A N -0.857 121.753 122.820 -0.350 0.000 1.898 151 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 151 A C 2.490 179.833 177.584 -0.401 0.000 1.181 151 A CA 2.157 53.717 52.037 -0.795 0.000 0.620 151 A CB -0.993 17.737 19.000 -0.451 0.000 0.819 151 A HN 0.606 nan 8.150 nan 0.000 0.442 152 S N -0.607 114.965 115.700 -0.212 0.000 2.359 152 S HA -0.248 4.221 4.470 -0.000 0.000 0.224 152 S C 2.193 176.663 174.600 -0.216 0.000 1.035 152 S CA 1.814 59.917 58.200 -0.162 0.000 1.018 152 S CB -0.374 62.763 63.200 -0.105 0.000 0.876 152 S HN 0.559 nan 8.310 nan 0.000 0.448 153 R N 0.714 121.095 120.500 -0.199 0.000 2.119 153 R HA -0.124 4.215 4.340 -0.000 0.000 0.246 153 R C 1.837 177.956 176.300 -0.302 0.000 1.146 153 R CA 2.215 58.199 56.100 -0.194 0.000 0.962 153 R CB -0.426 29.795 30.300 -0.132 0.000 0.863 153 R HN 0.419 nan 8.270 nan 0.000 0.442 154 D N -0.479 119.670 120.400 -0.418 0.000 2.123 154 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 154 D C 1.830 177.404 176.300 -1.210 0.000 0.976 154 D CA 0.888 54.418 54.000 -0.784 0.000 0.831 154 D CB -0.061 40.361 40.800 -0.629 0.000 0.974 154 D HN 0.148 nan 8.370 nan 0.000 0.469 155 L N 0.859 121.639 121.223 -0.738 0.000 2.083 155 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 155 L C 1.764 178.458 176.870 -0.294 0.000 1.083 155 L CA 1.282 55.827 54.840 -0.493 0.000 0.752 155 L CB -0.175 41.702 42.059 -0.303 0.000 0.899 155 L HN -0.095 nan 8.230 nan 0.000 0.433 156 D N -0.711 119.536 120.400 -0.254 0.000 2.178 156 D HA -0.191 4.449 4.640 -0.000 0.000 0.202 156 D C 2.127 178.381 176.300 -0.077 0.000 0.974 156 D CA 0.883 54.809 54.000 -0.124 0.000 0.841 156 D CB -0.003 40.724 40.800 -0.121 0.000 0.953 156 D HN 0.256 nan 8.370 nan 0.000 0.478 157 K N -0.274 119.994 120.400 -0.219 0.000 2.062 157 K HA -0.102 4.217 4.320 -0.000 0.000 0.205 157 K C 1.767 178.321 176.600 -0.077 0.000 1.051 157 K CA 0.753 56.979 56.287 -0.102 0.000 0.941 157 K CB -0.057 32.278 32.500 -0.275 0.000 0.719 157 K HN -0.047 nan 8.250 nan 0.000 0.440 158 F N 1.422 121.136 119.950 -0.393 0.000 2.146 158 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 158 F C 2.182 177.828 175.800 -0.258 0.000 1.096 158 F CA 0.441 58.030 58.000 -0.685 0.000 1.275 158 F CB -1.240 37.114 39.000 -1.077 0.000 1.008 158 F HN 0.070 nan 8.300 nan 0.000 0.480 159 L N -0.270 121.021 121.223 0.112 0.000 2.012 159 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 159 L C 2.294 179.291 176.870 0.211 0.000 1.073 159 L CA 1.833 56.758 54.840 0.140 0.000 0.748 159 L CB -1.249 40.899 42.059 0.148 0.000 0.891 159 L HN 0.322 nan 8.230 nan 0.000 0.431 160 W N -0.370 120.969 121.300 0.064 0.000 2.335 160 W HA -0.264 4.396 4.660 -0.000 0.000 0.311 160 W C 2.205 178.897 176.519 0.289 0.000 1.213 160 W CA 1.588 59.011 57.345 0.131 0.000 1.274 160 W CB -0.788 28.727 29.460 0.092 0.000 1.148 160 W HN 0.178 nan 8.180 nan 0.000 0.498 161 F N 0.629 120.470 119.950 -0.181 0.000 2.134 161 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 161 F C 2.379 178.094 175.800 -0.142 0.000 1.097 161 F CA 1.394 59.206 58.000 -0.313 0.000 1.264 161 F CB -1.332 37.684 39.000 0.027 0.000 1.001 161 F HN -0.105 nan 8.300 nan 0.000 0.479 162 I N -0.253 120.418 120.570 0.168 0.000 2.113 162 I HA -0.291 3.879 4.170 -0.000 0.000 0.238 162 I C 2.302 178.432 176.117 0.023 0.000 1.070 162 I CA 1.470 62.802 61.300 0.052 0.000 1.332 162 I CB -0.592 37.392 38.000 -0.026 0.000 1.044 162 I HN 0.115 nan 8.210 nan 0.000 0.402 163 E N 0.632 120.868 120.200 0.060 0.000 2.097 163 E HA -0.203 4.146 4.350 -0.000 0.000 0.196 163 E C 2.197 178.819 176.600 0.037 0.000 1.000 163 E CA 1.643 58.085 56.400 0.070 0.000 0.804 163 E CB -0.135 29.642 29.700 0.128 0.000 0.740 163 E HN 0.363 nan 8.360 nan 0.000 0.454 164 S N 0.851 116.543 115.700 -0.013 0.000 2.500 164 S HA -0.047 4.423 4.470 -0.000 0.000 0.239 164 S C 1.295 175.840 174.600 -0.092 0.000 0.989 164 S CA 0.449 58.608 58.200 -0.067 0.000 0.951 164 S CB -0.064 62.991 63.200 -0.243 0.000 0.759 164 S HN 0.252 nan 8.310 nan 0.000 0.523 165 N N 0.652 119.300 118.700 -0.087 0.000 2.299 165 N HA 0.223 4.963 4.740 -0.000 0.000 0.187 165 N C 0.023 175.513 175.510 -0.032 0.000 1.099 165 N CA 0.130 53.130 53.050 -0.083 0.000 0.867 165 N CB 0.347 38.771 38.487 -0.105 0.000 0.974 165 N HN 0.388 nan 8.380 nan 0.000 0.477 166 I N 2.119 122.685 120.570 -0.008 0.000 2.471 166 I HA 0.008 4.178 4.170 -0.000 0.000 0.286 166 I C 0.934 177.058 176.117 0.011 0.000 1.079 166 I CA -0.030 61.277 61.300 0.012 0.000 1.398 166 I CB 0.668 38.684 38.000 0.027 0.000 1.403 166 I HN -0.082 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.207 120.200 0.011 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.407 56.400 0.011 0.000 0.976 167 E CB 0.000 29.706 29.700 0.010 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440