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_L 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 0.000 174.712 174.700 0.020 0.000 1.109 12 T CA 0.000 62.112 62.100 0.019 0.000 1.349 12 T CB 0.000 68.876 68.868 0.014 0.000 0.612 13 N N 1.541 120.249 118.700 0.013 0.000 2.588 13 N HA 0.196 4.936 4.740 -0.000 0.000 0.190 13 N C 0.114 175.632 175.510 0.013 0.000 1.094 13 N CA 0.420 53.477 53.050 0.012 0.000 0.921 13 N CB -0.731 37.760 38.487 0.007 0.000 0.959 13 N HN 0.581 nan 8.380 nan 0.000 0.448 14 L N 0.546 121.777 121.223 0.014 0.000 2.417 14 L HA 0.176 4.516 4.340 -0.000 0.000 0.268 14 L C 0.082 176.968 176.870 0.027 0.000 1.158 14 L CA -0.724 54.123 54.840 0.012 0.000 0.819 14 L CB 0.453 42.514 42.059 0.004 0.000 1.112 14 L HN -0.075 nan 8.230 nan 0.000 0.458 15 L N 1.987 123.222 121.223 0.021 0.000 2.439 15 L HA 0.232 4.572 4.340 -0.000 0.000 0.261 15 L C -0.181 176.723 176.870 0.056 0.000 1.153 15 L CA 0.159 55.026 54.840 0.045 0.000 0.808 15 L CB 0.105 42.181 42.059 0.028 0.000 1.126 15 L HN 0.303 nan 8.230 nan 0.000 0.460 16 Y N 0.808 121.105 120.300 -0.004 0.000 2.411 16 Y HA 0.404 4.954 4.550 -0.000 0.000 0.333 16 Y C 0.231 176.128 175.900 -0.005 0.000 1.186 16 Y CA 0.494 58.592 58.100 -0.004 0.000 1.381 16 Y CB 0.867 39.325 38.460 -0.004 0.000 1.273 16 Y HN 0.625 nan 8.280 nan 0.000 0.546 17 T N 5.880 119.767 114.554 -1.111 0.000 3.159 17 T HA 0.274 4.624 4.350 -0.000 0.000 0.343 17 T C 0.170 174.362 174.700 -0.847 0.000 1.364 17 T CA -0.809 60.811 62.100 -0.800 0.000 1.102 17 T CB 1.014 69.684 68.868 -0.330 0.000 1.263 17 T HN 0.845 nan 8.240 nan 0.000 0.477 18 R N 1.923 122.108 120.500 -0.525 0.000 2.293 18 R HA 0.027 4.367 4.340 -0.000 0.000 0.219 18 R C 0.984 177.186 176.300 -0.164 0.000 1.091 18 R CA 0.144 56.096 56.100 -0.246 0.000 1.004 18 R CB -0.117 30.136 30.300 -0.078 0.000 0.865 18 R HN 0.451 nan 8.270 nan 0.000 0.469 19 N N 2.742 121.333 118.700 -0.181 0.000 2.440 19 N HA -0.094 4.645 4.740 -0.000 0.000 0.265 19 N C -0.527 174.921 175.510 -0.102 0.000 1.239 19 N CA 0.361 53.343 53.050 -0.115 0.000 0.909 19 N CB 0.778 39.200 38.487 -0.108 0.000 1.066 19 N HN 0.127 nan 8.380 nan 0.000 0.474 20 D N 2.938 123.300 120.400 -0.064 0.000 2.889 20 D HA 0.057 4.697 4.640 -0.000 0.000 0.243 20 D C -0.161 176.118 176.300 -0.034 0.000 1.270 20 D CA -0.401 53.572 54.000 -0.044 0.000 0.838 20 D CB -0.313 40.472 40.800 -0.025 0.000 1.040 20 D HN 0.015 nan 8.370 nan 0.000 0.480 21 V N 1.339 121.228 119.914 -0.041 0.000 2.583 21 V HA 0.175 4.295 4.120 -0.000 0.000 0.287 21 V C 1.018 177.096 176.094 -0.026 0.000 1.051 21 V CA -0.784 61.497 62.300 -0.032 0.000 1.010 21 V CB 1.131 32.933 31.823 -0.035 0.000 0.988 21 V HN 0.527 nan 8.190 nan 0.000 0.478 22 S N 2.393 118.083 115.700 -0.018 0.000 2.558 22 S HA -0.046 4.424 4.470 -0.000 0.000 0.293 22 S C 0.696 175.289 174.600 -0.013 0.000 1.292 22 S CA -0.124 58.069 58.200 -0.012 0.000 1.063 22 S CB 0.238 63.432 63.200 -0.010 0.000 0.831 22 S HN 0.752 nan 8.310 nan 0.000 0.499 23 D N 2.319 122.715 120.400 -0.007 0.000 2.190 23 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 23 D C 2.010 178.306 176.300 -0.007 0.000 0.992 23 D CA 1.608 55.605 54.000 -0.006 0.000 0.854 23 D CB -0.369 40.433 40.800 0.003 0.000 0.936 23 D HN 0.611 nan 8.370 nan 0.000 0.462 24 S N 0.145 115.841 115.700 -0.006 0.000 2.354 24 S HA -0.242 4.228 4.470 -0.000 0.000 0.219 24 S C 1.825 176.419 174.600 -0.011 0.000 1.035 24 S CA 1.376 59.572 58.200 -0.007 0.000 1.037 24 S CB -0.188 63.009 63.200 -0.006 0.000 0.956 24 S HN 0.242 nan 8.310 nan 0.000 0.428 25 E N 0.566 120.758 120.200 -0.013 0.000 2.106 25 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 25 E C 2.357 178.945 176.600 -0.020 0.000 0.984 25 E CA 0.949 57.339 56.400 -0.017 0.000 0.806 25 E CB -0.106 29.583 29.700 -0.018 0.000 0.750 25 E HN 0.517 nan 8.360 nan 0.000 0.458 26 K N 1.056 121.444 120.400 -0.021 0.000 2.001 26 K HA -0.198 4.122 4.320 -0.000 0.000 0.214 26 K C 2.171 178.759 176.600 -0.021 0.000 1.050 26 K CA 1.396 57.669 56.287 -0.024 0.000 0.934 26 K CB -0.114 32.371 32.500 -0.026 0.000 0.718 26 K HN -0.020 nan 8.250 nan 0.000 0.443 27 K N 0.219 120.610 120.400 -0.015 0.000 2.057 27 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 27 K C 2.250 178.842 176.600 -0.014 0.000 1.049 27 K CA 1.233 57.513 56.287 -0.012 0.000 0.931 27 K CB -0.166 32.330 32.500 -0.008 0.000 0.714 27 K HN 0.169 nan 8.250 nan 0.000 0.440 28 A N 0.892 123.703 122.820 -0.014 0.000 1.877 28 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 28 A C 2.254 179.827 177.584 -0.019 0.000 1.186 28 A CA 2.168 54.196 52.037 -0.015 0.000 0.620 28 A CB -0.984 18.007 19.000 -0.014 0.000 0.822 28 A HN 0.268 nan 8.150 nan 0.000 0.443 29 T N -0.359 114.182 114.554 -0.023 0.000 2.737 29 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 29 T C 1.878 176.559 174.700 -0.031 0.000 1.038 29 T CA 1.499 63.582 62.100 -0.029 0.000 1.144 29 T CB -0.480 68.369 68.868 -0.032 0.000 0.866 29 T HN 0.136 nan 8.240 nan 0.000 0.434 30 V N 1.482 121.379 119.914 -0.028 0.000 2.392 30 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 30 V C 2.534 178.613 176.094 -0.025 0.000 1.059 30 V CA 1.843 64.126 62.300 -0.027 0.000 1.051 30 V CB -0.533 31.277 31.823 -0.022 0.000 0.658 30 V HN 0.553 nan 8.190 nan 0.000 0.455 31 E N -0.374 119.814 120.200 -0.020 0.000 2.072 31 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 31 E C 2.179 178.767 176.600 -0.019 0.000 0.985 31 E CA 1.195 57.585 56.400 -0.016 0.000 0.801 31 E CB -0.064 29.629 29.700 -0.011 0.000 0.750 31 E HN 0.446 nan 8.360 nan 0.000 0.452 32 L N 1.057 122.266 121.223 -0.024 0.000 2.046 32 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 32 L C 2.065 178.911 176.870 -0.040 0.000 1.077 32 L CA 1.500 56.324 54.840 -0.027 0.000 0.747 32 L CB -0.516 41.525 42.059 -0.030 0.000 0.896 32 L HN 0.186 nan 8.230 nan 0.000 0.432 33 L N -0.484 120.709 121.223 -0.050 0.000 1.994 33 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 33 L C 2.408 179.238 176.870 -0.066 0.000 1.071 33 L CA 1.418 56.214 54.840 -0.073 0.000 0.745 33 L CB -0.863 41.153 42.059 -0.072 0.000 0.892 33 L HN 0.352 nan 8.230 nan 0.000 0.431 34 N N 0.091 118.766 118.700 -0.042 0.000 2.205 34 N HA -0.227 4.513 4.740 -0.000 0.000 0.186 34 N C 1.929 177.430 175.510 -0.014 0.000 1.015 34 N CA 1.196 54.230 53.050 -0.027 0.000 0.862 34 N CB -0.210 38.267 38.487 -0.016 0.000 0.986 34 N HN 0.292 nan 8.380 nan 0.000 0.429 35 R N 0.770 121.262 120.500 -0.013 0.000 2.092 35 R HA -0.059 4.280 4.340 -0.000 0.000 0.231 35 R C 1.901 178.214 176.300 0.021 0.000 1.119 35 R CA 1.107 57.210 56.100 0.005 0.000 0.970 35 R CB 0.164 30.465 30.300 0.003 0.000 0.864 35 R HN 0.189 nan 8.270 nan 0.000 0.440 36 Q N -0.128 119.668 119.800 -0.008 0.000 2.083 36 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 36 Q C 2.264 178.274 176.000 0.016 0.000 0.969 36 Q CA 1.223 57.028 55.803 0.003 0.000 0.838 36 Q CB -0.286 28.354 28.738 -0.163 0.000 0.900 36 Q HN 0.222 nan 8.270 nan 0.000 0.436 37 V N 1.763 121.640 119.914 -0.062 0.000 2.252 37 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 37 V C 2.400 178.535 176.094 0.069 0.000 1.056 37 V CA 1.766 64.050 62.300 -0.026 0.000 1.022 37 V CB -0.659 31.143 31.823 -0.035 0.000 0.641 37 V HN 0.281 nan 8.190 nan 0.000 0.445 38 I N -0.570 120.033 120.570 0.055 0.000 2.163 38 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 38 I C 2.663 178.831 176.117 0.085 0.000 1.085 38 I CA 2.131 63.467 61.300 0.060 0.000 1.347 38 I CB -0.434 37.590 38.000 0.040 0.000 1.044 38 I HN 0.405 nan 8.210 nan 0.000 0.408 39 Q N 0.486 120.356 119.800 0.118 0.000 2.050 39 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 39 Q C 2.254 178.319 176.000 0.109 0.000 0.980 39 Q CA 1.912 57.781 55.803 0.110 0.000 0.840 39 Q CB -0.050 28.775 28.738 0.145 0.000 0.898 39 Q HN 0.331 nan 8.270 nan 0.000 0.424 40 F N 0.445 120.363 119.950 -0.053 0.000 2.113 40 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 40 F C 2.071 177.845 175.800 -0.044 0.000 1.103 40 F CA 0.922 58.888 58.000 -0.057 0.000 1.248 40 F CB -0.315 38.667 39.000 -0.030 0.000 0.999 40 F HN 0.102 nan 8.300 nan 0.000 0.475 41 I N -0.224 120.446 120.570 0.166 0.000 2.208 41 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 41 I C 2.157 178.293 176.117 0.032 0.000 1.097 41 I CA 1.873 63.223 61.300 0.083 0.000 1.363 41 I CB -0.462 37.578 38.000 0.067 0.000 1.051 41 I HN 0.091 nan 8.210 nan 0.000 0.413 42 D N 0.837 121.251 120.400 0.023 0.000 2.144 42 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 42 D C 2.003 178.273 176.300 -0.050 0.000 0.978 42 D CA 0.887 54.887 54.000 -0.001 0.000 0.833 42 D CB 0.039 40.846 40.800 0.011 0.000 0.961 42 D HN 0.119 nan 8.370 nan 0.000 0.470 43 L N 0.297 121.454 121.223 -0.109 0.000 2.093 43 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 43 L C 2.284 179.055 176.870 -0.164 0.000 1.085 43 L CA 1.992 56.705 54.840 -0.211 0.000 0.755 43 L CB -0.817 40.974 42.059 -0.446 0.000 0.904 43 L HN 0.152 nan 8.230 nan 0.000 0.435 44 S N -1.147 114.489 115.700 -0.107 0.000 2.368 44 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 44 S C 2.039 176.571 174.600 -0.113 0.000 1.029 44 S CA 1.304 59.458 58.200 -0.077 0.000 0.988 44 S CB -0.904 62.284 63.200 -0.020 0.000 0.838 44 S HN 0.478 nan 8.310 nan 0.000 0.462 45 L N 0.719 121.892 121.223 -0.083 0.000 2.046 45 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 45 L C 2.669 179.447 176.870 -0.154 0.000 1.077 45 L CA 1.340 56.129 54.840 -0.085 0.000 0.747 45 L CB -0.606 41.447 42.059 -0.010 0.000 0.896 45 L HN 0.317 nan 8.230 nan 0.000 0.432 46 I N -0.543 119.936 120.570 -0.152 0.000 2.226 46 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 46 I C 2.504 178.409 176.117 -0.352 0.000 1.100 46 I CA 1.425 62.563 61.300 -0.269 0.000 1.374 46 I CB -0.493 37.393 38.000 -0.190 0.000 1.057 46 I HN 0.272 nan 8.210 nan 0.000 0.413 47 T N 0.628 115.060 114.554 -0.205 0.000 2.720 47 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 47 T C 1.988 176.474 174.700 -0.356 0.000 1.037 47 T CA 1.185 63.186 62.100 -0.166 0.000 1.144 47 T CB -0.116 68.727 68.868 -0.042 0.000 0.864 47 T HN 0.161 nan 8.240 nan 0.000 0.444 48 K N 0.831 120.926 120.400 -0.508 0.000 2.097 48 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 48 K C 2.526 178.580 176.600 -0.911 0.000 1.050 48 K CA 0.768 56.495 56.287 -0.933 0.000 0.938 48 K CB -0.334 31.451 32.500 -1.193 0.000 0.718 48 K HN 0.294 nan 8.250 nan 0.000 0.442 49 Q N 0.354 119.866 119.800 -0.479 0.000 2.030 49 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 49 Q C 2.037 177.985 176.000 -0.088 0.000 0.986 49 Q CA 1.855 57.598 55.803 -0.101 0.000 0.843 49 Q CB -0.253 28.415 28.738 -0.117 0.000 0.904 49 Q HN 0.276 nan 8.270 nan 0.000 0.420 50 A N -0.223 122.415 122.820 -0.304 0.000 1.877 50 A HA -0.237 4.082 4.320 -0.000 0.000 0.216 50 A C 1.921 179.309 177.584 -0.327 0.000 1.186 50 A CA 1.981 53.804 52.037 -0.358 0.000 0.620 50 A CB -1.003 17.889 19.000 -0.181 0.000 0.822 50 A HN 0.608 nan 8.150 nan 0.000 0.443 51 H N -1.575 117.295 119.070 -0.334 0.000 2.289 51 H HA -0.236 4.319 4.556 -0.000 0.000 0.294 51 H C 1.850 177.235 175.328 0.094 0.000 1.095 51 H CA 2.623 58.524 56.048 -0.245 0.000 1.256 51 H CB -0.284 29.164 29.762 -0.522 0.000 1.359 51 H HN 0.612 nan 8.280 nan 0.000 0.487 52 W N 0.622 121.945 121.300 0.039 0.000 2.388 52 W HA -0.015 4.645 4.660 -0.000 0.000 0.294 52 W C 1.090 177.637 176.519 0.047 0.000 1.212 52 W CA 0.786 58.154 57.345 0.039 0.000 1.271 52 W CB -0.551 28.970 29.460 0.102 0.000 1.126 52 W HN 0.382 nan 8.180 nan 0.000 0.535 53 N N 0.335 119.201 118.700 0.277 0.000 2.279 53 N HA 0.067 4.807 4.740 -0.000 0.000 0.226 53 N C 0.373 176.043 175.510 0.265 0.000 1.126 53 N CA 0.191 53.409 53.050 0.280 0.000 0.846 53 N CB -0.020 38.681 38.487 0.356 0.000 1.050 53 N HN 0.208 nan 8.380 nan 0.000 0.502 54 M N -0.388 119.286 119.600 0.123 0.000 2.359 54 M HA 0.534 5.014 4.480 -0.000 0.000 0.322 54 M C -0.369 176.058 176.300 0.212 0.000 1.166 54 M CA -0.326 55.103 55.300 0.215 0.000 1.067 54 M CB 1.585 34.269 32.600 0.140 0.000 1.523 54 M HN -0.237 nan 8.290 nan 0.000 0.467 55 R N 0.308 120.920 120.500 0.187 0.000 2.680 55 R HA 0.830 5.170 4.340 -0.000 0.000 0.269 55 R C -0.717 175.626 176.300 0.071 0.000 1.026 55 R CA -0.280 55.809 56.100 -0.019 0.000 0.889 55 R CB 2.379 32.625 30.300 -0.089 0.000 1.241 55 R HN 1.176 nan 8.270 nan 0.000 0.463 56 G N 0.444 109.256 108.800 0.021 0.000 2.362 56 G HA2 0.228 4.187 3.960 -0.000 0.000 0.517 56 G HA3 0.228 4.187 3.960 -0.000 0.000 0.517 56 G C -1.140 173.814 174.900 0.089 0.000 1.256 56 G CA -0.589 44.543 45.100 0.053 0.000 1.027 56 G HN 0.769 nan 8.290 nan 0.000 0.491 57 A N -0.148 122.710 122.820 0.064 0.000 2.565 57 A HA 0.471 4.791 4.320 -0.000 0.000 0.237 57 A C 1.330 178.955 177.584 0.068 0.000 1.053 57 A CA 1.807 53.877 52.037 0.055 0.000 0.755 57 A CB -0.251 18.768 19.000 0.032 0.000 0.980 57 A HN 2.611 nan 8.150 nan 0.000 0.506 58 N N 0.108 118.839 118.700 0.053 0.000 2.747 58 N HA -0.244 4.496 4.740 -0.000 0.000 0.249 58 N C -0.001 175.527 175.510 0.030 0.000 1.107 58 N CA 1.459 54.519 53.050 0.018 0.000 0.707 58 N CB -1.893 36.583 38.487 -0.018 0.000 1.054 58 N HN 0.799 nan 8.380 nan 0.000 0.555 59 F N 0.511 120.439 119.950 -0.036 0.000 2.031 59 F HA -0.088 4.439 4.527 -0.000 0.000 0.295 59 F C 2.130 177.911 175.800 -0.032 0.000 1.133 59 F CA 1.811 59.787 58.000 -0.040 0.000 1.188 59 F CB -0.615 38.346 39.000 -0.064 0.000 0.974 59 F HN 0.174 nan 8.300 nan 0.000 0.473 60 I N 1.341 121.636 120.570 -0.459 0.000 2.151 60 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 60 I C 2.453 178.356 176.117 -0.356 0.000 1.080 60 I CA 1.861 62.837 61.300 -0.540 0.000 1.339 60 I CB -1.230 36.708 38.000 -0.103 0.000 1.039 60 I HN 0.319 nan 8.210 nan 0.000 0.409 61 A N -0.644 122.037 122.820 -0.231 0.000 1.877 61 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 61 A C 2.391 179.817 177.584 -0.263 0.000 1.186 61 A CA 2.217 54.128 52.037 -0.210 0.000 0.620 61 A CB -1.260 17.637 19.000 -0.171 0.000 0.822 61 A HN 0.337 nan 8.150 nan 0.000 0.443 62 V N -0.555 119.201 119.914 -0.262 0.000 2.427 62 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 62 V C 2.439 178.356 176.094 -0.295 0.000 1.051 62 V CA 2.417 64.558 62.300 -0.266 0.000 1.048 62 V CB -0.992 30.727 31.823 -0.173 0.000 0.666 62 V HN 0.850 nan 8.190 nan 0.000 0.456 63 H N 1.005 119.781 119.070 -0.489 0.000 2.289 63 H HA -0.196 4.360 4.556 -0.000 0.000 0.296 63 H C 2.271 177.468 175.328 -0.218 0.000 1.091 63 H CA 2.487 58.246 56.048 -0.481 0.000 1.274 63 H CB -0.024 29.120 29.762 -1.030 0.000 1.364 63 H HN 0.538 nan 8.280 nan 0.000 0.490 64 E N -0.128 119.899 120.200 -0.290 0.000 2.072 64 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 64 E C 2.434 178.814 176.600 -0.367 0.000 0.985 64 E CA 0.976 57.208 56.400 -0.280 0.000 0.801 64 E CB -0.166 29.429 29.700 -0.176 0.000 0.750 64 E HN 0.543 nan 8.360 nan 0.000 0.452 65 M N 1.100 120.447 119.600 -0.422 0.000 2.082 65 M HA -0.229 4.251 4.480 -0.000 0.000 0.258 65 M C 2.129 177.816 176.300 -1.022 0.000 1.069 65 M CA 1.605 56.532 55.300 -0.622 0.000 1.102 65 M CB -0.098 32.141 32.600 -0.603 0.000 1.336 65 M HN 0.109 nan 8.290 nan 0.000 0.404 66 L N 0.068 120.780 121.223 -0.851 0.000 2.042 66 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 66 L C 2.136 178.619 176.870 -0.646 0.000 1.076 66 L CA 1.798 56.156 54.840 -0.803 0.000 0.749 66 L CB -0.963 40.833 42.059 -0.438 0.000 0.893 66 L HN 0.406 nan 8.230 nan 0.000 0.432 67 D N 0.004 120.024 120.400 -0.633 0.000 2.149 67 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 67 D C 2.144 178.224 176.300 -0.367 0.000 0.990 67 D CA 1.376 55.018 54.000 -0.597 0.000 0.839 67 D CB -0.054 40.419 40.800 -0.546 0.000 0.948 67 D HN 0.228 nan 8.370 nan 0.000 0.460 68 G N -0.574 108.013 108.800 -0.355 0.000 2.421 68 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 68 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 68 G C 1.629 176.477 174.900 -0.087 0.000 1.171 68 G CA 0.466 45.450 45.100 -0.194 0.000 0.775 68 G HN 0.376 nan 8.290 nan 0.000 0.543 69 F N 0.486 120.181 119.950 -0.425 0.000 2.095 69 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 69 F C 3.000 178.688 175.800 -0.187 0.000 1.104 69 F CA 0.909 58.559 58.000 -0.584 0.000 1.232 69 F CB -0.136 38.490 39.000 -0.623 0.000 0.987 69 F HN 0.034 nan 8.300 nan 0.000 0.475 70 R N 1.005 121.509 120.500 0.007 0.000 2.096 70 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 70 R C 1.953 178.263 176.300 0.016 0.000 1.139 70 R CA 2.229 58.312 56.100 -0.028 0.000 0.952 70 R CB -1.047 29.147 30.300 -0.176 0.000 0.854 70 R HN 0.188 nan 8.270 nan 0.000 0.436 71 T N 0.899 115.451 114.554 -0.005 0.000 2.684 71 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 71 T C 1.861 176.604 174.700 0.073 0.000 1.036 71 T CA 1.724 63.834 62.100 0.017 0.000 1.148 71 T CB -0.377 68.490 68.868 -0.002 0.000 0.863 71 T HN 0.464 nan 8.240 nan 0.000 0.436 72 A N 1.296 124.206 122.820 0.149 0.000 1.877 72 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 72 A C 2.220 179.987 177.584 0.304 0.000 1.186 72 A CA 1.205 53.381 52.037 0.233 0.000 0.620 72 A CB -0.899 18.411 19.000 0.517 0.000 0.822 72 A HN 0.330 nan 8.150 nan 0.000 0.443 73 L N -0.093 121.346 121.223 0.361 0.000 2.013 73 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 73 L C 2.429 179.491 176.870 0.319 0.000 1.073 73 L CA 1.673 56.738 54.840 0.375 0.000 0.753 73 L CB -0.744 41.433 42.059 0.197 0.000 0.890 73 L HN 0.433 nan 8.230 nan 0.000 0.432 74 I N -0.830 119.842 120.570 0.171 0.000 2.286 74 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 74 I C 2.019 178.177 176.117 0.069 0.000 1.115 74 I CA 1.149 62.513 61.300 0.106 0.000 1.392 74 I CB -0.350 37.682 38.000 0.053 0.000 1.065 74 I HN 0.305 nan 8.210 nan 0.000 0.418 75 D N -0.204 120.211 120.400 0.024 0.000 2.117 75 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 75 D C 2.107 178.365 176.300 -0.069 0.000 0.982 75 D CA 1.259 55.222 54.000 -0.061 0.000 0.828 75 D CB -0.399 40.316 40.800 -0.143 0.000 0.967 75 D HN 0.397 nan 8.370 nan 0.000 0.464 76 H N 0.852 119.954 119.070 0.052 0.000 2.321 76 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 76 H C 2.416 177.663 175.328 -0.136 0.000 1.087 76 H CA 0.528 56.562 56.048 -0.023 0.000 1.319 76 H CB -0.598 29.202 29.762 0.064 0.000 1.379 76 H HN 0.152 nan 8.280 nan 0.000 0.501 77 L N 1.020 122.277 121.223 0.057 0.000 1.990 77 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 77 L C 1.811 178.651 176.870 -0.050 0.000 1.072 77 L CA 1.969 56.779 54.840 -0.051 0.000 0.755 77 L CB -0.249 41.874 42.059 0.106 0.000 0.889 77 L HN 0.080 nan 8.230 nan 0.000 0.432 78 D N -0.541 119.852 120.400 -0.011 0.000 2.144 78 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 78 D C 2.140 178.418 176.300 -0.036 0.000 0.984 78 D CA 1.765 55.753 54.000 -0.020 0.000 0.834 78 D CB -0.266 40.528 40.800 -0.011 0.000 0.955 78 D HN 0.423 nan 8.370 nan 0.000 0.465 79 T N 0.634 115.164 114.554 -0.040 0.000 2.708 79 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 79 T C 2.123 176.787 174.700 -0.060 0.000 1.037 79 T CA 0.994 63.069 62.100 -0.042 0.000 1.146 79 T CB -0.140 68.713 68.868 -0.025 0.000 0.865 79 T HN 0.172 nan 8.240 nan 0.000 0.435 80 M N 0.992 120.534 119.600 -0.097 0.000 2.117 80 M HA -0.026 4.454 4.480 -0.000 0.000 0.262 80 M C 2.881 179.129 176.300 -0.088 0.000 1.065 80 M CA 1.539 56.767 55.300 -0.121 0.000 1.114 80 M CB -0.559 31.912 32.600 -0.215 0.000 1.361 80 M HN 0.298 nan 8.290 nan 0.000 0.408 81 A N 0.614 123.390 122.820 -0.074 0.000 1.883 81 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 81 A C 1.947 179.507 177.584 -0.040 0.000 1.186 81 A CA 1.891 53.898 52.037 -0.049 0.000 0.624 81 A CB -0.756 18.223 19.000 -0.034 0.000 0.822 81 A HN 0.552 nan 8.150 nan 0.000 0.444 82 E N -1.104 119.073 120.200 -0.039 0.000 2.110 82 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 82 E C 2.283 178.861 176.600 -0.037 0.000 0.988 82 E CA 1.194 57.575 56.400 -0.033 0.000 0.804 82 E CB -0.129 29.553 29.700 -0.030 0.000 0.745 82 E HN 0.453 nan 8.360 nan 0.000 0.458 83 R N 1.288 121.762 120.500 -0.044 0.000 2.081 83 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 83 R C 1.992 178.266 176.300 -0.044 0.000 1.131 83 R CA 1.648 57.721 56.100 -0.045 0.000 0.960 83 R CB -0.726 29.543 30.300 -0.051 0.000 0.856 83 R HN 0.147 nan 8.270 nan 0.000 0.436 84 A N -0.303 122.490 122.820 -0.045 0.000 1.883 84 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 84 A C 2.326 179.890 177.584 -0.034 0.000 1.186 84 A CA 1.878 53.891 52.037 -0.039 0.000 0.624 84 A CB -0.811 18.166 19.000 -0.038 0.000 0.822 84 A HN 0.181 nan 8.150 nan 0.000 0.444 85 V N -0.187 119.708 119.914 -0.031 0.000 2.490 85 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 85 V C 2.580 178.654 176.094 -0.034 0.000 1.061 85 V CA 2.193 64.476 62.300 -0.028 0.000 1.064 85 V CB -0.900 30.910 31.823 -0.022 0.000 0.670 85 V HN 0.638 nan 8.190 nan 0.000 0.461 86 Q N -0.410 119.367 119.800 -0.038 0.000 2.170 86 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 86 Q C 1.883 177.850 176.000 -0.056 0.000 0.976 86 Q CA 1.215 56.991 55.803 -0.046 0.000 0.858 86 Q CB -0.121 28.592 28.738 -0.043 0.000 0.907 86 Q HN 0.543 nan 8.270 nan 0.000 0.433 87 L N -0.811 120.383 121.223 -0.050 0.000 2.627 87 L HA 0.159 4.499 4.340 -0.000 0.000 0.232 87 L C 0.976 177.816 176.870 -0.051 0.000 1.150 87 L CA 0.363 55.171 54.840 -0.052 0.000 0.917 87 L CB -0.086 41.947 42.059 -0.043 0.000 1.104 87 L HN 0.430 nan 8.230 nan 0.000 0.445 88 G N -0.458 108.313 108.800 -0.049 0.000 2.176 88 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 88 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 88 G C 0.563 175.450 174.900 -0.021 0.000 0.979 88 G CA -0.129 44.948 45.100 -0.038 0.000 0.641 88 G HN 0.515 nan 8.290 nan 0.000 0.530 89 G N -1.298 107.489 108.800 -0.022 0.000 2.525 89 G HA2 0.622 4.582 3.960 -0.000 0.000 0.287 89 G HA3 0.622 4.582 3.960 -0.000 0.000 0.287 89 G C -0.414 174.479 174.900 -0.012 0.000 1.350 89 G CA 0.097 45.188 45.100 -0.016 0.000 1.039 89 G HN 0.992 nan 8.290 nan 0.000 0.513 90 V N 0.517 120.426 119.914 -0.009 0.000 2.443 90 V HA 0.581 4.700 4.120 -0.000 0.000 0.293 90 V C 0.514 176.603 176.094 -0.009 0.000 1.021 90 V CA -0.818 61.478 62.300 -0.006 0.000 0.848 90 V CB 0.980 32.802 31.823 -0.001 0.000 0.998 90 V HN 1.041 nan 8.190 nan 0.000 0.424 91 A N 6.528 129.342 122.820 -0.010 0.000 2.450 91 A HA 0.673 4.993 4.320 -0.000 0.000 0.255 91 A C -0.400 177.181 177.584 -0.005 0.000 1.096 91 A CA 0.000 52.030 52.037 -0.012 0.000 0.778 91 A CB 0.018 19.009 19.000 -0.015 0.000 1.031 91 A HN 0.816 nan 8.150 nan 0.000 0.494 92 L N 3.028 124.249 121.223 -0.003 0.000 2.294 92 L HA 0.595 4.935 4.340 -0.000 0.000 0.283 92 L C 0.984 177.859 176.870 0.009 0.000 1.015 92 L CA -0.088 54.755 54.840 0.004 0.000 0.831 92 L CB 1.834 43.896 42.059 0.005 0.000 1.217 92 L HN 0.872 nan 8.230 nan 0.000 0.420 93 G N 0.560 109.368 108.800 0.013 0.000 4.385 93 G HA2 0.073 4.033 3.960 -0.000 0.000 0.283 93 G HA3 0.073 4.033 3.960 -0.000 0.000 0.283 93 G C 0.341 175.255 174.900 0.023 0.000 1.020 93 G CA 0.007 45.118 45.100 0.019 0.000 0.790 93 G HN 0.513 nan 8.290 nan 0.000 0.420 94 T N -2.657 111.910 114.554 0.021 0.000 2.898 94 T HA 0.292 4.642 4.350 -0.000 0.000 0.301 94 T C 1.528 176.244 174.700 0.026 0.000 1.049 94 T CA 0.676 62.790 62.100 0.023 0.000 1.095 94 T CB 1.845 70.725 68.868 0.020 0.000 0.976 94 T HN -0.056 nan 8.240 nan 0.000 0.539 95 T N 1.111 115.683 114.554 0.029 0.000 2.720 95 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 95 T C 2.035 176.753 174.700 0.030 0.000 1.037 95 T CA 1.953 64.073 62.100 0.033 0.000 1.144 95 T CB -0.514 68.375 68.868 0.036 0.000 0.864 95 T HN 0.737 nan 8.240 nan 0.000 0.444 96 Q N 0.564 120.380 119.800 0.026 0.000 2.050 96 Q HA -0.048 4.291 4.340 -0.000 0.000 0.202 96 Q C 2.476 178.490 176.000 0.023 0.000 0.980 96 Q CA 1.339 57.156 55.803 0.024 0.000 0.840 96 Q CB -1.280 27.470 28.738 0.021 0.000 0.898 96 Q HN 0.508 nan 8.270 nan 0.000 0.424 97 V N 1.812 121.739 119.914 0.022 0.000 2.343 97 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 97 V C 2.527 178.635 176.094 0.024 0.000 1.051 97 V CA 1.277 63.589 62.300 0.020 0.000 1.036 97 V CB -0.521 31.313 31.823 0.018 0.000 0.654 97 V HN 0.231 nan 8.190 nan 0.000 0.451 98 I N 0.830 121.416 120.570 0.027 0.000 2.142 98 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 98 I C 2.487 178.623 176.117 0.032 0.000 1.078 98 I CA 1.900 63.219 61.300 0.031 0.000 1.343 98 I CB -1.665 36.356 38.000 0.035 0.000 1.046 98 I HN 0.484 nan 8.210 nan 0.000 0.405 99 N N 1.150 119.870 118.700 0.033 0.000 2.104 99 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 99 N C 1.959 177.486 175.510 0.029 0.000 1.024 99 N CA 2.253 55.324 53.050 0.034 0.000 0.853 99 N CB 0.140 38.648 38.487 0.034 0.000 1.008 99 N HN 0.460 nan 8.380 nan 0.000 0.424 100 S N -0.590 115.125 115.700 0.025 0.000 2.436 100 S HA 0.073 4.543 4.470 -0.000 0.000 0.228 100 S C 1.453 176.066 174.600 0.021 0.000 1.014 100 S CA 0.482 58.696 58.200 0.022 0.000 0.950 100 S CB 0.074 63.285 63.200 0.019 0.000 0.784 100 S HN 0.299 nan 8.310 nan 0.000 0.504 101 K N 1.058 121.472 120.400 0.022 0.000 2.374 101 K HA 0.193 4.513 4.320 -0.000 0.000 0.202 101 K C 0.237 176.851 176.600 0.024 0.000 1.040 101 K CA -0.002 56.298 56.287 0.021 0.000 1.085 101 K CB 0.859 33.370 32.500 0.019 0.000 0.873 101 K HN 0.326 nan 8.250 nan 0.000 0.539 102 T N 2.652 117.222 114.554 0.027 0.000 2.901 102 T HA 0.112 4.462 4.350 -0.000 0.000 0.301 102 T C -1.613 173.102 174.700 0.026 0.000 1.012 102 T CA -1.399 60.718 62.100 0.028 0.000 1.135 102 T CB 0.812 69.699 68.868 0.032 0.000 0.936 102 T HN 0.028 nan 8.240 nan 0.000 0.539 103 P HA 0.226 nan 4.420 nan 0.000 0.255 103 P C -0.161 177.152 177.300 0.022 0.000 1.248 103 P CA 0.022 63.134 63.100 0.020 0.000 0.807 103 P CB 0.203 31.913 31.700 0.017 0.000 1.150 104 L N 0.707 121.945 121.223 0.026 0.000 2.275 104 L HA 0.341 4.681 4.340 -0.000 0.000 0.288 104 L C 0.875 177.776 176.870 0.052 0.000 1.046 104 L CA -0.943 53.919 54.840 0.037 0.000 0.805 104 L CB 1.277 43.356 42.059 0.033 0.000 1.193 104 L HN -0.133 nan 8.230 nan 0.000 0.426 105 K N 2.495 122.928 120.400 0.055 0.000 2.451 105 K HA 0.017 4.336 4.320 -0.000 0.000 0.280 105 K C 0.375 177.021 176.600 0.076 0.000 1.020 105 K CA -0.085 56.232 56.287 0.051 0.000 1.008 105 K CB 0.716 33.238 32.500 0.035 0.000 0.917 105 K HN 0.589 nan 8.250 nan 0.000 0.478 106 S N 3.705 119.445 115.700 0.067 0.000 2.642 106 S HA -0.175 4.295 4.470 -0.000 0.000 0.308 106 S C -0.616 174.051 174.600 0.112 0.000 1.255 106 S CA -0.121 58.134 58.200 0.091 0.000 1.057 106 S CB -0.012 63.225 63.200 0.063 0.000 0.785 106 S HN 0.465 nan 8.310 nan 0.000 0.500 107 Y N 7.033 127.360 120.300 0.045 0.000 2.377 107 Y HA 0.358 4.908 4.550 -0.000 0.000 0.330 107 Y C -1.648 174.280 175.900 0.047 0.000 1.108 107 Y CA -1.971 56.161 58.100 0.055 0.000 1.308 107 Y CB 0.630 39.138 38.460 0.079 0.000 1.216 107 Y HN 0.542 nan 8.280 nan 0.000 0.518 108 P HA -0.006 nan 4.420 nan 0.000 0.267 108 P C -0.274 176.997 177.300 -0.049 0.000 1.209 108 P CA 0.468 63.423 63.100 -0.241 0.000 0.763 108 P CB 0.743 32.211 31.700 -0.387 0.000 0.816 109 L N 2.376 123.616 121.223 0.029 0.000 2.685 109 L HA 0.128 4.468 4.340 -0.000 0.000 0.233 109 L C 1.119 177.993 176.870 0.006 0.000 1.173 109 L CA 0.260 55.154 54.840 0.091 0.000 0.961 109 L CB -0.414 41.707 42.059 0.104 0.000 1.217 109 L HN 0.406 nan 8.230 nan 0.000 0.478 110 D N 0.272 120.620 120.400 -0.086 0.000 2.527 110 D HA 0.089 4.729 4.640 -0.000 0.000 0.224 110 D C 0.550 176.681 176.300 -0.283 0.000 1.217 110 D CA -0.185 53.735 54.000 -0.132 0.000 0.819 110 D CB 0.232 41.001 40.800 -0.051 0.000 1.061 110 D HN 0.365 nan 8.370 nan 0.000 0.515 111 I N -2.214 118.133 120.570 -0.372 0.000 2.797 111 I HA 0.427 4.597 4.170 -0.000 0.000 0.310 111 I C 0.384 176.167 176.117 -0.557 0.000 0.990 111 I CA -0.625 60.427 61.300 -0.414 0.000 1.228 111 I CB 1.406 39.120 38.000 -0.476 0.000 1.406 111 I HN -0.229 nan 8.210 nan 0.000 0.534 112 H N 1.137 120.215 119.070 0.013 0.000 3.051 112 H HA 0.148 4.704 4.556 -0.000 0.000 0.218 112 H C 0.044 175.509 175.328 0.228 0.000 0.898 112 H CA -0.235 55.938 56.048 0.208 0.000 0.989 112 H CB -0.026 29.807 29.762 0.117 0.000 1.343 112 H HN 0.698 nan 8.280 nan 0.000 0.499 113 N N 1.717 120.544 118.700 0.211 0.000 2.356 113 N HA -0.072 4.668 4.740 -0.000 0.000 0.252 113 N C 1.459 177.105 175.510 0.226 0.000 1.241 113 N CA 0.247 53.395 53.050 0.164 0.000 0.861 113 N CB 1.084 39.620 38.487 0.081 0.000 1.075 113 N HN -0.145 nan 8.380 nan 0.000 0.461 114 V N 2.382 122.421 119.914 0.209 0.000 2.287 114 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 114 V C 2.217 178.410 176.094 0.165 0.000 1.053 114 V CA 1.637 64.065 62.300 0.213 0.000 1.027 114 V CB -0.650 31.264 31.823 0.152 0.000 0.646 114 V HN 0.734 nan 8.190 nan 0.000 0.447 115 Q N -0.346 119.516 119.800 0.103 0.000 2.135 115 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 115 Q C 2.050 178.087 176.000 0.063 0.000 0.981 115 Q CA 1.700 57.545 55.803 0.070 0.000 0.856 115 Q CB -0.598 28.166 28.738 0.045 0.000 0.902 115 Q HN 0.658 nan 8.270 nan 0.000 0.425 116 D N -0.240 120.184 120.400 0.040 0.000 2.097 116 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 116 D C 1.900 178.188 176.300 -0.019 0.000 0.989 116 D CA 1.009 54.988 54.000 -0.035 0.000 0.827 116 D CB -0.308 40.418 40.800 -0.123 0.000 0.966 116 D HN 0.365 nan 8.370 nan 0.000 0.456 117 H N -0.061 119.068 119.070 0.097 0.000 2.353 117 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 117 H C 2.189 177.609 175.328 0.155 0.000 1.090 117 H CA 0.555 56.712 56.048 0.183 0.000 1.327 117 H CB -0.241 29.640 29.762 0.197 0.000 1.383 117 H HN 0.077 nan 8.280 nan 0.000 0.508 118 L N 1.401 122.753 121.223 0.215 0.000 2.012 118 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 118 L C 2.313 179.249 176.870 0.108 0.000 1.073 118 L CA 1.700 56.614 54.840 0.122 0.000 0.748 118 L CB -0.559 41.545 42.059 0.074 0.000 0.891 118 L HN 0.134 nan 8.230 nan 0.000 0.431 119 K N -1.118 119.336 120.400 0.091 0.000 2.057 119 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 119 K C 1.946 178.602 176.600 0.092 0.000 1.050 119 K CA 0.989 57.319 56.287 0.072 0.000 0.935 119 K CB -0.082 32.441 32.500 0.038 0.000 0.715 119 K HN 0.216 nan 8.250 nan 0.000 0.439 120 E N 1.039 121.301 120.200 0.104 0.000 2.077 120 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 120 E C 2.099 178.869 176.600 0.284 0.000 0.989 120 E CA 0.992 57.468 56.400 0.128 0.000 0.800 120 E CB -0.145 29.559 29.700 0.007 0.000 0.746 120 E HN 0.300 nan 8.360 nan 0.000 0.452 121 L N 0.388 121.805 121.223 0.324 0.000 2.056 121 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 121 L C 2.558 179.591 176.870 0.272 0.000 1.078 121 L CA 1.026 56.058 54.840 0.319 0.000 0.749 121 L CB -0.548 41.616 42.059 0.176 0.000 0.901 121 L HN 0.053 nan 8.230 nan 0.000 0.433 122 A N 0.123 123.041 122.820 0.163 0.000 1.917 122 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 122 A C 1.914 179.601 177.584 0.171 0.000 1.182 122 A CA 2.240 54.362 52.037 0.142 0.000 0.633 122 A CB -0.596 18.464 19.000 0.100 0.000 0.819 122 A HN 0.374 nan 8.150 nan 0.000 0.448 123 D N -0.563 119.927 120.400 0.150 0.000 2.084 123 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 123 D C 2.231 178.610 176.300 0.131 0.000 0.990 123 D CA 1.158 55.229 54.000 0.119 0.000 0.826 123 D CB -0.324 40.531 40.800 0.091 0.000 0.971 123 D HN 0.279 nan 8.370 nan 0.000 0.453 124 R N 0.006 120.611 120.500 0.175 0.000 2.081 124 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 124 R C 2.388 178.732 176.300 0.072 0.000 1.131 124 R CA 0.733 56.910 56.100 0.127 0.000 0.960 124 R CB -1.214 29.184 30.300 0.163 0.000 0.856 124 R HN 0.367 nan 8.270 nan 0.000 0.436 125 Y N 1.286 121.598 120.300 0.020 0.000 2.181 125 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 125 Y C 2.591 178.475 175.900 -0.028 0.000 1.146 125 Y CA 1.313 59.403 58.100 -0.018 0.000 1.164 125 Y CB -0.640 37.831 38.460 0.020 0.000 0.982 125 Y HN 0.126 nan 8.280 nan 0.000 0.515 126 A N 0.131 123.042 122.820 0.151 0.000 1.908 126 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 126 A C 2.284 179.884 177.584 0.028 0.000 1.181 126 A CA 1.911 53.996 52.037 0.081 0.000 0.627 126 A CB -1.080 17.969 19.000 0.081 0.000 0.818 126 A HN 0.474 nan 8.150 nan 0.000 0.445 127 I N -0.438 120.144 120.570 0.021 0.000 2.127 127 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 127 I C 2.366 178.463 176.117 -0.033 0.000 1.075 127 I CA 1.446 62.745 61.300 -0.001 0.000 1.334 127 I CB -0.396 37.606 38.000 0.004 0.000 1.040 127 I HN 0.173 nan 8.210 nan 0.000 0.405 128 V N 0.974 120.834 119.914 -0.090 0.000 2.358 128 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 128 V C 2.695 178.718 176.094 -0.119 0.000 1.047 128 V CA 1.859 64.071 62.300 -0.147 0.000 1.035 128 V CB -1.103 30.504 31.823 -0.359 0.000 0.658 128 V HN 0.483 nan 8.190 nan 0.000 0.452 129 A N 0.823 123.575 122.820 -0.114 0.000 1.865 129 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 129 A C 2.097 179.656 177.584 -0.042 0.000 1.191 129 A CA 2.207 54.196 52.037 -0.080 0.000 0.623 129 A CB -0.762 18.215 19.000 -0.037 0.000 0.826 129 A HN 0.585 nan 8.150 nan 0.000 0.444 130 N N 0.159 118.845 118.700 -0.022 0.000 2.166 130 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 130 N C 1.503 177.007 175.510 -0.011 0.000 1.019 130 N CA 1.556 54.597 53.050 -0.013 0.000 0.856 130 N CB -0.476 38.009 38.487 -0.003 0.000 0.993 130 N HN 0.618 nan 8.380 nan 0.000 0.426 131 D N 0.931 121.327 120.400 -0.007 0.000 2.077 131 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 131 D C 1.951 178.257 176.300 0.011 0.000 0.986 131 D CA 0.604 54.607 54.000 0.004 0.000 0.829 131 D CB -0.416 40.392 40.800 0.012 0.000 0.983 131 D HN -0.021 nan 8.370 nan 0.000 0.453 132 V N 0.750 120.682 119.914 0.030 0.000 2.469 132 V HA -0.206 3.914 4.120 -0.000 0.000 0.251 132 V C 2.680 178.772 176.094 -0.002 0.000 1.064 132 V CA 2.339 64.665 62.300 0.044 0.000 1.066 132 V CB -0.490 31.413 31.823 0.134 0.000 0.667 132 V HN 0.197 nan 8.190 nan 0.000 0.461 133 R N -0.278 120.212 120.500 -0.017 0.000 2.096 133 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 133 R C 2.322 178.605 176.300 -0.027 0.000 1.127 133 R CA 2.019 58.099 56.100 -0.033 0.000 0.968 133 R CB -0.171 30.106 30.300 -0.038 0.000 0.861 133 R HN 0.502 nan 8.270 nan 0.000 0.440 134 K N -0.471 119.918 120.400 -0.019 0.000 2.167 134 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 134 K C 1.941 178.530 176.600 -0.018 0.000 1.052 134 K CA 0.927 57.204 56.287 -0.017 0.000 0.956 134 K CB 0.048 32.541 32.500 -0.012 0.000 0.735 134 K HN 0.187 nan 8.250 nan 0.000 0.451 135 A N 1.445 124.255 122.820 -0.016 0.000 2.024 135 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 135 A C 2.004 179.571 177.584 -0.028 0.000 1.164 135 A CA 1.190 53.215 52.037 -0.019 0.000 0.643 135 A CB -0.700 18.289 19.000 -0.018 0.000 0.806 135 A HN 0.187 nan 8.150 nan 0.000 0.451 136 I N -0.437 120.114 120.570 -0.031 0.000 2.127 136 I HA -0.249 3.920 4.170 -0.000 0.000 0.241 136 I C 2.680 178.779 176.117 -0.030 0.000 1.075 136 I CA 1.462 62.740 61.300 -0.036 0.000 1.334 136 I CB -0.734 37.242 38.000 -0.039 0.000 1.040 136 I HN 0.401 nan 8.210 nan 0.000 0.405 137 G N -0.303 108.481 108.800 -0.026 0.000 2.484 137 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.218 137 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.218 137 G C 1.524 176.412 174.900 -0.021 0.000 1.130 137 G CA 0.389 45.475 45.100 -0.023 0.000 0.784 137 G HN 0.468 nan 8.290 nan 0.000 0.543 138 E N 0.322 120.510 120.200 -0.021 0.000 2.358 138 E HA 0.269 4.619 4.350 -0.000 0.000 0.195 138 E C 1.257 177.844 176.600 -0.021 0.000 1.010 138 E CA -0.048 56.341 56.400 -0.018 0.000 0.856 138 E CB -0.011 29.679 29.700 -0.017 0.000 0.795 138 E HN 0.304 nan 8.360 nan 0.000 0.504 139 A N 1.294 124.099 122.820 -0.025 0.000 2.404 139 A HA 0.132 4.452 4.320 -0.000 0.000 0.273 139 A C 0.582 178.151 177.584 -0.025 0.000 1.144 139 A CA -0.338 51.682 52.037 -0.028 0.000 0.806 139 A CB 0.514 19.494 19.000 -0.034 0.000 1.080 139 A HN 0.163 nan 8.150 nan 0.000 0.509 140 K N 1.631 122.017 120.400 -0.023 0.000 2.044 140 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 140 K C 0.219 176.806 176.600 -0.023 0.000 1.049 140 K CA 0.923 57.198 56.287 -0.021 0.000 0.945 140 K CB -0.105 32.383 32.500 -0.019 0.000 0.724 140 K HN 0.787 nan 8.250 nan 0.000 0.440 141 D N 1.822 122.207 120.400 -0.025 0.000 2.382 141 D HA -0.055 4.585 4.640 -0.000 0.000 0.259 141 D C 0.447 176.731 176.300 -0.028 0.000 1.224 141 D CA 0.180 54.164 54.000 -0.027 0.000 0.894 141 D CB 0.580 41.362 40.800 -0.030 0.000 1.127 141 D HN 0.040 nan 8.370 nan 0.000 0.487 142 D N 3.393 123.778 120.400 -0.025 0.000 2.106 142 D HA -0.192 4.448 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 1.165 55.151 54.000 -0.025 0.000 0.834 142 D CB 0.080 40.867 40.800 -0.022 0.000 0.956 142 D HN 0.567 nan 8.370 nan 0.000 0.448 143 D N 0.158 120.541 120.400 -0.028 0.000 2.116 143 D HA -0.116 4.523 4.640 -0.000 0.000 0.193 143 D C 2.078 178.358 176.300 -0.034 0.000 0.998 143 D CA 1.239 55.222 54.000 -0.029 0.000 0.836 143 D CB -0.634 40.148 40.800 -0.029 0.000 0.951 143 D HN 0.170 nan 8.370 nan 0.000 0.449 144 T N 0.504 115.036 114.554 -0.038 0.000 2.788 144 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 144 T C 1.988 176.659 174.700 -0.048 0.000 1.044 144 T CA 1.402 63.474 62.100 -0.046 0.000 1.139 144 T CB -0.282 68.558 68.868 -0.046 0.000 0.867 144 T HN 0.215 nan 8.240 nan 0.000 0.454 145 A N 1.472 124.268 122.820 -0.041 0.000 1.933 145 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 145 A C 2.085 179.644 177.584 -0.041 0.000 1.175 145 A CA 2.055 54.068 52.037 -0.040 0.000 0.628 145 A CB -0.769 18.211 19.000 -0.034 0.000 0.814 145 A HN 0.498 nan 8.150 nan 0.000 0.444 146 D N -0.121 120.258 120.400 -0.036 0.000 2.084 146 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 146 D C 1.765 178.045 176.300 -0.032 0.000 0.990 146 D CA 1.465 55.447 54.000 -0.031 0.000 0.826 146 D CB -0.231 40.555 40.800 -0.024 0.000 0.971 146 D HN 0.456 nan 8.370 nan 0.000 0.453 147 I N 0.162 120.711 120.570 -0.035 0.000 2.151 147 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 147 I C 2.358 178.437 176.117 -0.064 0.000 1.080 147 I CA 0.916 62.195 61.300 -0.034 0.000 1.339 147 I CB -0.303 37.667 38.000 -0.050 0.000 1.039 147 I HN 0.156 nan 8.210 nan 0.000 0.409 148 L N -0.227 120.946 121.223 -0.084 0.000 2.141 148 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 148 L C 2.571 179.383 176.870 -0.098 0.000 1.094 148 L CA 1.311 56.088 54.840 -0.105 0.000 0.763 148 L CB -0.927 41.082 42.059 -0.084 0.000 0.908 148 L HN 0.272 nan 8.230 nan 0.000 0.437 149 T N -0.003 114.506 114.554 -0.075 0.000 2.777 149 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 149 T C 2.089 176.735 174.700 -0.090 0.000 1.040 149 T CA 1.271 63.327 62.100 -0.073 0.000 1.141 149 T CB -0.209 68.627 68.868 -0.053 0.000 0.868 149 T HN 0.433 nan 8.240 nan 0.000 0.444 150 A N 1.584 124.364 122.820 -0.066 0.000 1.877 150 A HA 0.114 4.434 4.320 -0.000 0.000 0.216 150 A C 2.649 180.119 177.584 -0.191 0.000 1.186 150 A CA 1.925 53.944 52.037 -0.031 0.000 0.620 150 A CB -1.159 17.889 19.000 0.080 0.000 0.822 150 A HN 0.509 nan 8.150 nan 0.000 0.443 151 A N -0.883 121.704 122.820 -0.389 0.000 1.898 151 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 151 A C 2.494 179.833 177.584 -0.408 0.000 1.181 151 A CA 2.177 53.716 52.037 -0.829 0.000 0.620 151 A CB -1.013 17.697 19.000 -0.483 0.000 0.819 151 A HN 0.609 nan 8.150 nan 0.000 0.442 152 S N -0.652 114.917 115.700 -0.218 0.000 2.359 152 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 152 S C 2.193 176.664 174.600 -0.215 0.000 1.035 152 S CA 1.821 59.923 58.200 -0.163 0.000 1.018 152 S CB -0.370 62.766 63.200 -0.107 0.000 0.876 152 S HN 0.561 nan 8.310 nan 0.000 0.448 153 R N 0.746 121.126 120.500 -0.201 0.000 2.119 153 R HA -0.119 4.221 4.340 -0.000 0.000 0.246 153 R C 1.856 177.979 176.300 -0.294 0.000 1.146 153 R CA 2.210 58.195 56.100 -0.192 0.000 0.962 153 R CB -0.444 29.779 30.300 -0.129 0.000 0.863 153 R HN 0.408 nan 8.270 nan 0.000 0.442 154 D N -0.428 119.729 120.400 -0.404 0.000 2.103 154 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 154 D C 1.844 177.424 176.300 -1.201 0.000 0.978 154 D CA 0.945 54.490 54.000 -0.758 0.000 0.829 154 D CB -0.088 40.363 40.800 -0.583 0.000 0.981 154 D HN 0.147 nan 8.370 nan 0.000 0.464 155 L N 0.843 121.619 121.223 -0.746 0.000 2.083 155 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 155 L C 1.774 178.468 176.870 -0.292 0.000 1.083 155 L CA 1.272 55.811 54.840 -0.502 0.000 0.752 155 L CB -0.180 41.693 42.059 -0.310 0.000 0.899 155 L HN -0.088 nan 8.230 nan 0.000 0.433 156 D N -0.702 119.547 120.400 -0.252 0.000 2.178 156 D HA -0.189 4.451 4.640 -0.000 0.000 0.202 156 D C 2.131 178.388 176.300 -0.072 0.000 0.974 156 D CA 0.880 54.808 54.000 -0.120 0.000 0.841 156 D CB -0.006 40.723 40.800 -0.119 0.000 0.953 156 D HN 0.246 nan 8.370 nan 0.000 0.478 157 K N -0.251 120.025 120.400 -0.207 0.000 2.057 157 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 157 K C 1.807 178.367 176.600 -0.067 0.000 1.050 157 K CA 0.816 57.045 56.287 -0.096 0.000 0.935 157 K CB -0.071 32.271 32.500 -0.264 0.000 0.715 157 K HN -0.044 nan 8.250 nan 0.000 0.439 158 F N 1.425 121.138 119.950 -0.394 0.000 2.102 158 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 158 F C 2.223 177.869 175.800 -0.256 0.000 1.105 158 F CA 0.504 58.092 58.000 -0.687 0.000 1.239 158 F CB -1.315 37.055 39.000 -1.051 0.000 0.991 158 F HN 0.072 nan 8.300 nan 0.000 0.474 159 L N -0.192 121.101 121.223 0.118 0.000 2.013 159 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 159 L C 2.297 179.295 176.870 0.213 0.000 1.073 159 L CA 1.895 56.822 54.840 0.146 0.000 0.753 159 L CB -1.292 40.858 42.059 0.153 0.000 0.890 159 L HN 0.336 nan 8.230 nan 0.000 0.432 160 W N -0.476 120.861 121.300 0.062 0.000 2.338 160 W HA -0.263 4.397 4.660 -0.000 0.000 0.304 160 W C 2.192 178.881 176.519 0.283 0.000 1.212 160 W CA 1.539 58.958 57.345 0.123 0.000 1.264 160 W CB -0.743 28.764 29.460 0.079 0.000 1.142 160 W HN 0.183 nan 8.180 nan 0.000 0.512 161 F N 0.577 120.427 119.950 -0.167 0.000 2.134 161 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 161 F C 2.366 178.081 175.800 -0.141 0.000 1.097 161 F CA 1.346 59.161 58.000 -0.309 0.000 1.264 161 F CB -1.281 37.734 39.000 0.026 0.000 1.001 161 F HN -0.121 nan 8.300 nan 0.000 0.479 162 I N -0.266 120.404 120.570 0.166 0.000 2.113 162 I HA -0.289 3.881 4.170 -0.000 0.000 0.238 162 I C 2.289 178.422 176.117 0.028 0.000 1.070 162 I CA 1.458 62.790 61.300 0.054 0.000 1.332 162 I CB -0.596 37.391 38.000 -0.022 0.000 1.044 162 I HN 0.111 nan 8.210 nan 0.000 0.402 163 E N 0.657 120.896 120.200 0.066 0.000 2.085 163 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 163 E C 2.203 178.830 176.600 0.046 0.000 0.994 163 E CA 1.634 58.080 56.400 0.076 0.000 0.801 163 E CB -0.122 29.659 29.700 0.135 0.000 0.743 163 E HN 0.371 nan 8.360 nan 0.000 0.453 164 S N 0.880 116.581 115.700 0.001 0.000 2.500 164 S HA -0.044 4.426 4.470 -0.000 0.000 0.239 164 S C 1.300 175.852 174.600 -0.079 0.000 0.989 164 S CA 0.449 58.620 58.200 -0.050 0.000 0.951 164 S CB -0.056 63.014 63.200 -0.216 0.000 0.759 164 S HN 0.253 nan 8.310 nan 0.000 0.523 165 N N 0.679 119.332 118.700 -0.078 0.000 2.299 165 N HA 0.225 4.965 4.740 -0.000 0.000 0.187 165 N C 0.006 175.499 175.510 -0.028 0.000 1.099 165 N CA 0.132 53.136 53.050 -0.077 0.000 0.867 165 N CB 0.339 38.764 38.487 -0.102 0.000 0.974 165 N HN 0.390 nan 8.380 nan 0.000 0.477 166 I N 2.094 122.662 120.570 -0.003 0.000 2.471 166 I HA 0.010 4.180 4.170 -0.000 0.000 0.286 166 I C 0.927 177.052 176.117 0.015 0.000 1.079 166 I CA -0.050 61.259 61.300 0.015 0.000 1.398 166 I CB 0.687 38.706 38.000 0.031 0.000 1.403 166 I HN -0.083 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.208 120.200 0.014 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.408 56.400 0.013 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440