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 1f30_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 0.000 174.708 174.700 0.013 0.000 1.109 12 T CA 0.000 62.107 62.100 0.011 0.000 1.349 12 T CB 0.000 68.874 68.868 0.010 0.000 0.612 13 N N 2.396 121.103 118.700 0.012 0.000 2.055 13 N HA 0.180 4.919 4.740 -0.000 0.000 0.199 13 N C 0.485 176.004 175.510 0.015 0.000 1.162 13 N CA -0.032 53.024 53.050 0.011 0.000 0.971 13 N CB -1.118 37.373 38.487 0.007 0.000 1.083 13 N HN 0.378 nan 8.380 nan 0.000 0.434 14 L N 0.309 121.540 121.223 0.013 0.000 4.355 14 L HA -0.204 4.136 4.340 -0.000 0.000 0.532 14 L C -0.507 176.381 176.870 0.031 0.000 0.971 14 L CA -0.048 54.801 54.840 0.016 0.000 0.563 14 L CB -0.961 41.108 42.059 0.016 0.000 0.785 14 L HN 0.326 nan 8.230 nan 0.000 1.040 15 L N 4.645 125.884 121.223 0.027 0.000 2.399 15 L HA 0.325 4.664 4.340 -0.000 0.000 0.265 15 L C 0.020 176.932 176.870 0.069 0.000 1.089 15 L CA 0.065 54.935 54.840 0.051 0.000 0.802 15 L CB 0.431 42.510 42.059 0.033 0.000 1.180 15 L HN 0.245 nan 8.230 nan 0.000 0.454 16 Y N 0.399 120.697 120.300 -0.004 0.000 2.425 16 Y HA 0.416 4.966 4.550 -0.000 0.000 0.331 16 Y C 0.180 176.077 175.900 -0.004 0.000 1.157 16 Y CA 0.504 58.602 58.100 -0.004 0.000 1.372 16 Y CB 0.869 39.327 38.460 -0.003 0.000 1.253 16 Y HN 0.624 nan 8.280 nan 0.000 0.536 17 T N 5.846 119.799 114.554 -1.002 0.000 3.012 17 T HA 0.281 4.631 4.350 -0.000 0.000 0.330 17 T C 0.110 174.329 174.700 -0.802 0.000 1.321 17 T CA -0.841 60.792 62.100 -0.777 0.000 1.067 17 T CB 1.095 69.769 68.868 -0.322 0.000 1.235 17 T HN 0.834 nan 8.240 nan 0.000 0.479 18 R N 1.961 122.142 120.500 -0.531 0.000 2.357 18 R HA 0.063 4.403 4.340 -0.000 0.000 0.202 18 R C 0.849 177.051 176.300 -0.163 0.000 1.047 18 R CA -0.028 55.917 56.100 -0.259 0.000 1.034 18 R CB -0.121 30.113 30.300 -0.111 0.000 0.875 18 R HN 0.396 nan 8.270 nan 0.000 0.473 19 N N 2.036 120.626 118.700 -0.184 0.000 2.429 19 N HA -0.107 4.633 4.740 -0.000 0.000 0.271 19 N C 0.360 175.820 175.510 -0.082 0.000 1.272 19 N CA 0.412 53.395 53.050 -0.112 0.000 0.921 19 N CB 0.731 39.154 38.487 -0.107 0.000 1.128 19 N HN 0.039 nan 8.380 nan 0.000 0.481 20 D N 2.897 123.264 120.400 -0.054 0.000 2.230 20 D HA -0.202 4.438 4.640 -0.000 0.000 0.189 20 D C 0.219 176.502 176.300 -0.028 0.000 1.006 20 D CA 1.094 55.075 54.000 -0.032 0.000 0.853 20 D CB -0.152 40.634 40.800 -0.024 0.000 0.959 20 D HN 0.380 nan 8.370 nan 0.000 0.449 21 V N 1.150 121.046 119.914 -0.030 0.000 3.035 21 V HA -0.205 3.915 4.120 -0.000 0.000 0.279 21 V C 0.856 176.938 176.094 -0.019 0.000 1.460 21 V CA 0.761 63.046 62.300 -0.025 0.000 1.463 21 V CB -0.689 31.116 31.823 -0.030 0.000 0.834 21 V HN 0.438 nan 8.190 nan 0.000 0.478 22 S N 2.609 118.301 115.700 -0.013 0.000 2.560 22 S HA 0.052 4.522 4.470 -0.000 0.000 0.284 22 S C 0.662 175.258 174.600 -0.007 0.000 1.327 22 S CA -0.110 58.087 58.200 -0.007 0.000 1.055 22 S CB 0.698 63.895 63.200 -0.005 0.000 0.868 22 S HN 0.737 nan 8.310 nan 0.000 0.506 23 D N 1.744 122.144 120.400 -0.001 0.000 2.309 23 D HA -0.067 4.573 4.640 -0.000 0.000 0.212 23 D C 1.916 178.215 176.300 -0.001 0.000 0.968 23 D CA 1.350 55.351 54.000 0.001 0.000 0.882 23 D CB -0.210 40.596 40.800 0.009 0.000 0.918 23 D HN 0.571 nan 8.370 nan 0.000 0.503 24 S N 0.362 116.061 115.700 -0.002 0.000 2.344 24 S HA -0.189 4.281 4.470 -0.000 0.000 0.217 24 S C 1.744 176.340 174.600 -0.006 0.000 1.033 24 S CA 1.155 59.353 58.200 -0.003 0.000 1.017 24 S CB -0.123 63.075 63.200 -0.003 0.000 0.941 24 S HN 0.228 nan 8.310 nan 0.000 0.430 25 E N 0.688 120.883 120.200 -0.009 0.000 2.204 25 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 25 E C 2.259 178.850 176.600 -0.014 0.000 0.989 25 E CA 0.702 57.095 56.400 -0.012 0.000 0.824 25 E CB -0.047 29.645 29.700 -0.014 0.000 0.756 25 E HN 0.500 nan 8.360 nan 0.000 0.477 26 K N 1.353 121.744 120.400 -0.014 0.000 1.978 26 K HA -0.166 4.154 4.320 -0.000 0.000 0.214 26 K C 2.098 178.689 176.600 -0.014 0.000 1.049 26 K CA 1.423 57.700 56.287 -0.017 0.000 0.939 26 K CB -0.099 32.391 32.500 -0.017 0.000 0.721 26 K HN -0.022 nan 8.250 nan 0.000 0.441 27 K N 0.427 120.822 120.400 -0.009 0.000 2.103 27 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 27 K C 2.232 178.827 176.600 -0.008 0.000 1.048 27 K CA 1.334 57.617 56.287 -0.007 0.000 0.930 27 K CB -0.200 32.298 32.500 -0.003 0.000 0.716 27 K HN 0.176 nan 8.250 nan 0.000 0.444 28 A N 1.100 123.914 122.820 -0.009 0.000 1.858 28 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 28 A C 2.299 179.875 177.584 -0.013 0.000 1.190 28 A CA 2.097 54.128 52.037 -0.010 0.000 0.617 28 A CB -1.021 17.973 19.000 -0.010 0.000 0.827 28 A HN 0.252 nan 8.150 nan 0.000 0.443 29 T N -0.203 114.341 114.554 -0.016 0.000 2.708 29 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 29 T C 1.866 176.552 174.700 -0.023 0.000 1.037 29 T CA 1.557 63.644 62.100 -0.021 0.000 1.146 29 T CB -0.531 68.322 68.868 -0.025 0.000 0.865 29 T HN 0.131 nan 8.240 nan 0.000 0.435 30 V N 1.649 121.550 119.914 -0.020 0.000 2.453 30 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 30 V C 2.686 178.770 176.094 -0.016 0.000 1.068 30 V CA 1.615 63.903 62.300 -0.020 0.000 1.070 30 V CB -0.507 31.306 31.823 -0.016 0.000 0.664 30 V HN 0.410 nan 8.190 nan 0.000 0.461 31 E N -0.225 119.968 120.200 -0.013 0.000 2.051 31 E HA -0.123 4.227 4.350 -0.000 0.000 0.189 31 E C 2.095 178.690 176.600 -0.010 0.000 0.979 31 E CA 0.855 57.250 56.400 -0.009 0.000 0.803 31 E CB -0.253 29.443 29.700 -0.006 0.000 0.761 31 E HN 0.452 nan 8.360 nan 0.000 0.451 32 L N 1.139 122.354 121.223 -0.013 0.000 2.012 32 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 32 L C 2.346 179.204 176.870 -0.019 0.000 1.073 32 L CA 1.597 56.429 54.840 -0.014 0.000 0.748 32 L CB -0.812 41.236 42.059 -0.018 0.000 0.891 32 L HN 0.117 nan 8.230 nan 0.000 0.431 33 L N -0.576 120.628 121.223 -0.031 0.000 1.994 33 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 33 L C 2.390 179.237 176.870 -0.038 0.000 1.071 33 L CA 1.502 56.313 54.840 -0.048 0.000 0.745 33 L CB -0.884 41.141 42.059 -0.056 0.000 0.892 33 L HN 0.367 nan 8.230 nan 0.000 0.431 34 N N -0.048 118.638 118.700 -0.024 0.000 2.334 34 N HA -0.220 4.520 4.740 -0.000 0.000 0.187 34 N C 1.908 177.419 175.510 0.003 0.000 1.016 34 N CA 1.062 54.105 53.050 -0.012 0.000 0.879 34 N CB -0.166 38.317 38.487 -0.007 0.000 0.965 34 N HN 0.301 nan 8.380 nan 0.000 0.438 35 R N 0.619 121.123 120.500 0.006 0.000 2.073 35 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 35 R C 1.755 178.084 176.300 0.049 0.000 1.120 35 R CA 0.936 57.049 56.100 0.021 0.000 0.967 35 R CB 0.155 30.464 30.300 0.016 0.000 0.862 35 R HN 0.210 nan 8.270 nan 0.000 0.436 36 Q N 0.134 119.962 119.800 0.046 0.000 2.046 36 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 36 Q C 2.277 178.357 176.000 0.134 0.000 0.975 36 Q CA 1.280 57.153 55.803 0.116 0.000 0.836 36 Q CB -0.422 28.310 28.738 -0.009 0.000 0.896 36 Q HN 0.204 nan 8.270 nan 0.000 0.428 37 V N 1.682 121.599 119.914 0.005 0.000 2.282 37 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 37 V C 2.400 178.544 176.094 0.082 0.000 1.057 37 V CA 1.749 64.053 62.300 0.007 0.000 1.032 37 V CB -0.645 31.166 31.823 -0.020 0.000 0.645 37 V HN 0.281 nan 8.190 nan 0.000 0.447 38 I N -0.569 120.040 120.570 0.066 0.000 2.127 38 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 38 I C 2.669 178.832 176.117 0.077 0.000 1.075 38 I CA 2.141 63.477 61.300 0.060 0.000 1.334 38 I CB -0.468 37.556 38.000 0.040 0.000 1.040 38 I HN 0.401 nan 8.210 nan 0.000 0.405 39 Q N 0.698 120.557 119.800 0.098 0.000 2.030 39 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 39 Q C 2.295 178.321 176.000 0.043 0.000 0.986 39 Q CA 2.073 57.912 55.803 0.061 0.000 0.843 39 Q CB -0.124 28.656 28.738 0.069 0.000 0.904 39 Q HN 0.325 nan 8.270 nan 0.000 0.420 40 F N 0.588 120.501 119.950 -0.063 0.000 2.102 40 F HA -0.193 4.335 4.527 0.000 0.000 0.298 40 F C 2.165 177.934 175.800 -0.051 0.000 1.105 40 F CA 1.168 59.126 58.000 -0.069 0.000 1.239 40 F CB -0.346 38.630 39.000 -0.042 0.000 0.991 40 F HN 0.112 nan 8.300 nan 0.000 0.474 41 I N -0.148 120.525 120.570 0.171 0.000 2.194 41 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 41 I C 2.096 178.236 176.117 0.037 0.000 1.093 41 I CA 1.899 63.252 61.300 0.088 0.000 1.355 41 I CB -0.457 37.584 38.000 0.067 0.000 1.046 41 I HN 0.120 nan 8.210 nan 0.000 0.413 42 D N 0.587 120.999 120.400 0.020 0.000 2.183 42 D HA -0.161 4.479 4.640 -0.000 0.000 0.203 42 D C 1.949 178.220 176.300 -0.047 0.000 0.969 42 D CA 0.710 54.707 54.000 -0.004 0.000 0.842 42 D CB 0.081 40.882 40.800 0.002 0.000 0.957 42 D HN 0.112 nan 8.370 nan 0.000 0.484 43 L N 0.196 121.356 121.223 -0.105 0.000 2.201 43 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 43 L C 2.195 178.986 176.870 -0.131 0.000 1.105 43 L CA 1.721 56.442 54.840 -0.199 0.000 0.775 43 L CB -0.748 41.046 42.059 -0.442 0.000 0.913 43 L HN 0.123 nan 8.230 nan 0.000 0.440 44 S N -1.222 114.438 115.700 -0.067 0.000 2.371 44 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 44 S C 2.032 176.587 174.600 -0.075 0.000 1.029 44 S CA 1.243 59.424 58.200 -0.031 0.000 0.978 44 S CB -0.915 62.296 63.200 0.019 0.000 0.833 44 S HN 0.456 nan 8.310 nan 0.000 0.466 45 L N 0.849 122.036 121.223 -0.060 0.000 2.046 45 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 45 L C 2.656 179.432 176.870 -0.156 0.000 1.077 45 L CA 1.280 56.076 54.840 -0.073 0.000 0.747 45 L CB -0.621 41.434 42.059 -0.005 0.000 0.896 45 L HN 0.299 nan 8.230 nan 0.000 0.432 46 I N -0.517 119.964 120.570 -0.147 0.000 2.264 46 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 46 I C 2.470 178.374 176.117 -0.355 0.000 1.111 46 I CA 1.522 62.661 61.300 -0.269 0.000 1.382 46 I CB -0.473 37.435 38.000 -0.153 0.000 1.060 46 I HN 0.290 nan 8.210 nan 0.000 0.418 47 T N 0.384 114.826 114.554 -0.188 0.000 2.746 47 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 47 T C 1.959 176.454 174.700 -0.341 0.000 1.039 47 T CA 1.024 63.038 62.100 -0.143 0.000 1.142 47 T CB -0.085 68.791 68.868 0.014 0.000 0.866 47 T HN 0.144 nan 8.240 nan 0.000 0.444 48 K N 1.021 121.127 120.400 -0.489 0.000 2.211 48 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 48 K C 2.463 178.364 176.600 -1.165 0.000 1.050 48 K CA 0.694 56.422 56.287 -0.931 0.000 0.945 48 K CB -0.243 31.631 32.500 -1.043 0.000 0.732 48 K HN 0.318 nan 8.250 nan 0.000 0.451 49 Q N 0.169 119.575 119.800 -0.656 0.000 2.050 49 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 49 Q C 2.015 177.876 176.000 -0.232 0.000 0.980 49 Q CA 1.577 57.208 55.803 -0.287 0.000 0.840 49 Q CB -0.127 28.460 28.738 -0.251 0.000 0.898 49 Q HN 0.267 nan 8.270 nan 0.000 0.424 50 A N -0.214 122.371 122.820 -0.392 0.000 1.873 50 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 50 A C 1.891 179.286 177.584 -0.315 0.000 1.186 50 A CA 1.869 53.653 52.037 -0.420 0.000 0.616 50 A CB -0.942 17.924 19.000 -0.223 0.000 0.823 50 A HN 0.532 nan 8.150 nan 0.000 0.442 51 H N -1.217 117.628 119.070 -0.376 0.000 2.289 51 H HA -0.242 4.314 4.556 0.000 0.000 0.294 51 H C 1.837 177.203 175.328 0.063 0.000 1.095 51 H CA 2.808 58.680 56.048 -0.293 0.000 1.256 51 H CB -0.251 29.162 29.762 -0.582 0.000 1.359 51 H HN 0.644 nan 8.280 nan 0.000 0.487 52 W N 0.270 121.609 121.300 0.065 0.000 2.418 52 W HA 0.023 4.683 4.660 -0.000 0.000 0.292 52 W C 1.358 177.920 176.519 0.071 0.000 1.213 52 W CA 0.582 57.963 57.345 0.060 0.000 1.283 52 W CB -0.580 28.940 29.460 0.101 0.000 1.119 52 W HN 0.355 nan 8.180 nan 0.000 0.542 53 N N 0.336 119.205 118.700 0.281 0.000 2.230 53 N HA 0.049 4.789 4.740 -0.000 0.000 0.202 53 N C 0.679 176.355 175.510 0.277 0.000 1.119 53 N CA 0.213 53.431 53.050 0.281 0.000 0.851 53 N CB 0.093 38.782 38.487 0.337 0.000 0.990 53 N HN 0.214 nan 8.380 nan 0.000 0.497 54 M N 0.025 119.699 119.600 0.124 0.000 2.247 54 M HA 0.455 4.935 4.480 -0.000 0.000 0.326 54 M C -0.384 176.072 176.300 0.260 0.000 1.134 54 M CA -0.081 55.370 55.300 0.251 0.000 1.136 54 M CB 1.113 33.817 32.600 0.174 0.000 1.454 54 M HN -0.219 nan 8.290 nan 0.000 0.467 55 R N 0.329 120.963 120.500 0.224 0.000 2.692 55 R HA 0.829 5.169 4.340 -0.000 0.000 0.269 55 R C -0.614 175.736 176.300 0.084 0.000 1.030 55 R CA -0.418 55.685 56.100 0.004 0.000 0.882 55 R CB 2.037 32.300 30.300 -0.063 0.000 1.250 55 R HN 1.177 nan 8.270 nan 0.000 0.465 56 G N 0.407 109.221 108.800 0.023 0.000 2.352 56 G HA2 0.216 4.175 3.960 -0.000 0.000 0.324 56 G HA3 0.216 4.175 3.960 -0.000 0.000 0.324 56 G C -1.091 173.864 174.900 0.093 0.000 1.249 56 G CA -0.567 44.568 45.100 0.057 0.000 1.053 56 G HN 0.800 nan 8.290 nan 0.000 0.492 57 A N -0.253 122.610 122.820 0.071 0.000 2.540 57 A HA 0.507 4.827 4.320 -0.000 0.000 0.239 57 A C 1.342 178.974 177.584 0.080 0.000 1.061 57 A CA 1.692 53.766 52.037 0.063 0.000 0.758 57 A CB -0.538 18.486 19.000 0.040 0.000 0.991 57 A HN 2.309 nan 8.150 nan 0.000 0.502 58 N N 0.561 119.300 118.700 0.066 0.000 2.741 58 N HA -0.241 4.499 4.740 -0.000 0.000 0.250 58 N C 0.480 176.024 175.510 0.058 0.000 1.115 58 N CA 0.813 53.885 53.050 0.037 0.000 0.724 58 N CB -1.126 37.362 38.487 0.001 0.000 1.090 58 N HN 0.797 nan 8.380 nan 0.000 0.558 59 F N 0.991 120.929 119.950 -0.020 0.000 2.010 59 F HA -0.219 4.308 4.527 0.000 0.000 0.296 59 F C 2.220 178.011 175.800 -0.015 0.000 1.146 59 F CA 2.004 59.992 58.000 -0.020 0.000 1.181 59 F CB -0.527 38.448 39.000 -0.042 0.000 0.965 59 F HN 0.188 nan 8.300 nan 0.000 0.480 60 I N 1.291 121.652 120.570 -0.349 0.000 2.145 60 I HA -0.346 3.824 4.170 -0.000 0.000 0.244 60 I C 2.443 178.370 176.117 -0.316 0.000 1.075 60 I CA 1.872 62.902 61.300 -0.449 0.000 1.332 60 I CB -1.251 36.701 38.000 -0.079 0.000 1.033 60 I HN 0.352 nan 8.210 nan 0.000 0.410 61 A N -0.791 121.906 122.820 -0.205 0.000 1.902 61 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 61 A C 2.379 179.814 177.584 -0.248 0.000 1.181 61 A CA 2.201 54.120 52.037 -0.198 0.000 0.623 61 A CB -1.195 17.708 19.000 -0.161 0.000 0.818 61 A HN 0.334 nan 8.150 nan 0.000 0.443 62 V N -0.504 119.267 119.914 -0.237 0.000 2.379 62 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 62 V C 2.439 178.373 176.094 -0.268 0.000 1.044 62 V CA 2.347 64.508 62.300 -0.233 0.000 1.036 62 V CB -1.048 30.695 31.823 -0.134 0.000 0.664 62 V HN 0.869 nan 8.190 nan 0.000 0.453 63 H N 1.055 119.837 119.070 -0.479 0.000 2.319 63 H HA -0.214 4.342 4.556 -0.000 0.000 0.297 63 H C 2.225 177.420 175.328 -0.222 0.000 1.097 63 H CA 2.509 58.260 56.048 -0.495 0.000 1.285 63 H CB -0.011 29.107 29.762 -1.073 0.000 1.368 63 H HN 0.543 nan 8.280 nan 0.000 0.495 64 E N -0.227 119.790 120.200 -0.305 0.000 2.107 64 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 64 E C 2.391 178.766 176.600 -0.376 0.000 0.982 64 E CA 0.870 57.096 56.400 -0.289 0.000 0.809 64 E CB -0.134 29.458 29.700 -0.181 0.000 0.756 64 E HN 0.555 nan 8.360 nan 0.000 0.459 65 M N 1.028 120.372 119.600 -0.427 0.000 2.149 65 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 65 M C 1.973 177.715 176.300 -0.931 0.000 1.064 65 M CA 1.454 56.375 55.300 -0.632 0.000 1.102 65 M CB -0.012 32.222 32.600 -0.609 0.000 1.369 65 M HN 0.116 nan 8.290 nan 0.000 0.408 66 L N -0.159 120.658 121.223 -0.678 0.000 2.083 66 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 66 L C 1.937 178.508 176.870 -0.498 0.000 1.083 66 L CA 1.150 55.650 54.840 -0.568 0.000 0.752 66 L CB -1.056 40.828 42.059 -0.292 0.000 0.899 66 L HN 0.285 nan 8.230 nan 0.000 0.433 67 D N 0.211 120.302 120.400 -0.515 0.000 2.221 67 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 67 D C 2.084 178.196 176.300 -0.314 0.000 0.982 67 D CA 1.370 55.101 54.000 -0.448 0.000 0.857 67 D CB -0.189 40.358 40.800 -0.423 0.000 0.934 67 D HN 0.363 nan 8.370 nan 0.000 0.475 68 G N 0.043 108.605 108.800 -0.396 0.000 2.404 68 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.215 68 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.215 68 G C 1.335 176.125 174.900 -0.183 0.000 1.174 68 G CA 0.195 45.116 45.100 -0.299 0.000 0.780 68 G HN 0.140 nan 8.290 nan 0.000 0.537 69 F N 0.993 120.719 119.950 -0.374 0.000 2.102 69 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 69 F C 2.632 178.439 175.800 0.011 0.000 1.105 69 F CA 0.955 58.724 58.000 -0.385 0.000 1.239 69 F CB -1.010 37.792 39.000 -0.330 0.000 0.991 69 F HN 0.076 nan 8.300 nan 0.000 0.474 70 R N 0.113 120.687 120.500 0.123 0.000 2.096 70 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 70 R C 2.069 178.422 176.300 0.087 0.000 1.139 70 R CA 2.222 58.363 56.100 0.069 0.000 0.952 70 R CB -0.595 29.654 30.300 -0.084 0.000 0.854 70 R HN 0.242 nan 8.270 nan 0.000 0.436 71 T N 0.572 115.154 114.554 0.047 0.000 2.684 71 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 71 T C 1.819 176.586 174.700 0.111 0.000 1.036 71 T CA 1.550 63.679 62.100 0.049 0.000 1.148 71 T CB -0.342 68.533 68.868 0.012 0.000 0.863 71 T HN 0.491 nan 8.240 nan 0.000 0.436 72 A N 1.019 123.970 122.820 0.219 0.000 1.902 72 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 72 A C 2.223 179.998 177.584 0.320 0.000 1.181 72 A CA 1.109 53.311 52.037 0.275 0.000 0.623 72 A CB -0.830 18.522 19.000 0.588 0.000 0.818 72 A HN 0.336 nan 8.150 nan 0.000 0.443 73 L N 0.039 121.510 121.223 0.413 0.000 1.990 73 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 73 L C 2.396 179.445 176.870 0.299 0.000 1.072 73 L CA 1.833 56.925 54.840 0.421 0.000 0.755 73 L CB -0.570 41.672 42.059 0.305 0.000 0.889 73 L HN 0.446 nan 8.230 nan 0.000 0.432 74 I N -0.873 119.798 120.570 0.170 0.000 2.394 74 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 74 I C 1.913 178.055 176.117 0.041 0.000 1.136 74 I CA 0.923 62.279 61.300 0.094 0.000 1.425 74 I CB -0.462 37.571 38.000 0.055 0.000 1.079 74 I HN 0.311 nan 8.210 nan 0.000 0.425 75 D N -0.010 120.393 120.400 0.004 0.000 2.097 75 D HA -0.168 4.471 4.640 -0.000 0.000 0.197 75 D C 2.123 178.355 176.300 -0.113 0.000 0.984 75 D CA 1.300 55.248 54.000 -0.087 0.000 0.826 75 D CB -0.402 40.298 40.800 -0.168 0.000 0.973 75 D HN 0.387 nan 8.370 nan 0.000 0.460 76 H N 0.843 119.904 119.070 -0.016 0.000 2.321 76 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 76 H C 2.409 177.592 175.328 -0.242 0.000 1.087 76 H CA 0.462 56.434 56.048 -0.126 0.000 1.319 76 H CB -0.566 29.124 29.762 -0.120 0.000 1.379 76 H HN 0.142 nan 8.280 nan 0.000 0.501 77 L N 0.658 121.838 121.223 -0.072 0.000 1.990 77 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 77 L C 2.378 179.195 176.870 -0.089 0.000 1.072 77 L CA 2.052 56.813 54.840 -0.132 0.000 0.755 77 L CB -0.360 41.711 42.059 0.020 0.000 0.889 77 L HN 0.233 nan 8.230 nan 0.000 0.432 78 D N -1.249 119.123 120.400 -0.046 0.000 2.144 78 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 78 D C 1.806 178.075 176.300 -0.052 0.000 0.984 78 D CA 1.922 55.898 54.000 -0.040 0.000 0.834 78 D CB 0.231 41.014 40.800 -0.028 0.000 0.955 78 D HN 0.442 nan 8.370 nan 0.000 0.465 79 T N 0.484 115.002 114.554 -0.060 0.000 2.777 79 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 79 T C 2.135 176.794 174.700 -0.069 0.000 1.040 79 T CA 1.028 63.095 62.100 -0.055 0.000 1.141 79 T CB -0.057 68.786 68.868 -0.041 0.000 0.868 79 T HN 0.215 nan 8.240 nan 0.000 0.444 80 M N 0.833 120.370 119.600 -0.105 0.000 2.123 80 M HA 0.037 4.517 4.480 -0.000 0.000 0.263 80 M C 2.894 179.142 176.300 -0.087 0.000 1.069 80 M CA 1.389 56.616 55.300 -0.121 0.000 1.133 80 M CB -0.490 31.986 32.600 -0.208 0.000 1.356 80 M HN 0.289 nan 8.290 nan 0.000 0.415 81 A N 0.702 123.475 122.820 -0.079 0.000 1.883 81 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 81 A C 1.918 179.477 177.584 -0.041 0.000 1.186 81 A CA 1.989 53.996 52.037 -0.051 0.000 0.624 81 A CB -0.828 18.149 19.000 -0.039 0.000 0.822 81 A HN 0.553 nan 8.150 nan 0.000 0.444 82 E N -1.249 118.927 120.200 -0.041 0.000 2.204 82 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 82 E C 2.195 178.773 176.600 -0.037 0.000 0.989 82 E CA 0.921 57.300 56.400 -0.035 0.000 0.824 82 E CB -0.075 29.606 29.700 -0.032 0.000 0.756 82 E HN 0.446 nan 8.360 nan 0.000 0.477 83 R N 1.356 121.830 120.500 -0.044 0.000 2.092 83 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 83 R C 1.879 178.155 176.300 -0.040 0.000 1.119 83 R CA 1.560 57.634 56.100 -0.043 0.000 0.970 83 R CB -0.653 29.618 30.300 -0.049 0.000 0.864 83 R HN 0.132 nan 8.270 nan 0.000 0.440 84 A N -0.116 122.680 122.820 -0.040 0.000 1.845 84 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 84 A C 2.303 179.869 177.584 -0.030 0.000 1.195 84 A CA 1.803 53.819 52.037 -0.034 0.000 0.616 84 A CB -0.935 18.046 19.000 -0.031 0.000 0.832 84 A HN 0.146 nan 8.150 nan 0.000 0.443 85 V N 0.121 120.017 119.914 -0.029 0.000 2.380 85 V HA -0.378 3.741 4.120 -0.000 0.000 0.251 85 V C 2.636 178.711 176.094 -0.033 0.000 1.063 85 V CA 2.414 64.699 62.300 -0.026 0.000 1.055 85 V CB -1.083 30.727 31.823 -0.022 0.000 0.657 85 V HN 0.644 nan 8.190 nan 0.000 0.455 86 Q N -0.502 119.276 119.800 -0.037 0.000 2.084 86 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 86 Q C 1.944 177.912 176.000 -0.053 0.000 0.978 86 Q CA 1.353 57.130 55.803 -0.045 0.000 0.844 86 Q CB -0.171 28.541 28.738 -0.042 0.000 0.898 86 Q HN 0.556 nan 8.270 nan 0.000 0.426 87 L N -0.812 120.384 121.223 -0.045 0.000 2.645 87 L HA 0.139 4.478 4.340 -0.000 0.000 0.235 87 L C 1.018 177.862 176.870 -0.043 0.000 1.150 87 L CA 0.416 55.228 54.840 -0.046 0.000 0.911 87 L CB -0.126 41.911 42.059 -0.037 0.000 1.077 87 L HN 0.478 nan 8.230 nan 0.000 0.438 88 G N -0.603 108.172 108.800 -0.042 0.000 2.195 88 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 88 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 88 G C 0.619 175.510 174.900 -0.015 0.000 0.984 88 G CA -0.168 44.915 45.100 -0.030 0.000 0.633 88 G HN 0.510 nan 8.290 nan 0.000 0.525 89 G N -1.118 107.672 108.800 -0.017 0.000 2.553 89 G HA2 0.584 4.544 3.960 -0.000 0.000 0.278 89 G HA3 0.584 4.544 3.960 -0.000 0.000 0.278 89 G C -0.391 174.504 174.900 -0.009 0.000 1.349 89 G CA 0.244 45.337 45.100 -0.011 0.000 1.037 89 G HN 1.046 nan 8.290 nan 0.000 0.508 90 V N 0.312 120.222 119.914 -0.007 0.000 2.525 90 V HA 0.578 4.698 4.120 -0.000 0.000 0.299 90 V C 0.476 176.566 176.094 -0.006 0.000 1.034 90 V CA -0.773 61.525 62.300 -0.005 0.000 0.863 90 V CB 1.127 32.950 31.823 0.000 0.000 0.999 90 V HN 1.074 nan 8.190 nan 0.000 0.423 91 A N 6.521 129.336 122.820 -0.008 0.000 2.488 91 A HA 0.648 4.968 4.320 -0.000 0.000 0.249 91 A C -0.400 177.182 177.584 -0.003 0.000 1.083 91 A CA 0.079 52.110 52.037 -0.009 0.000 0.768 91 A CB -0.026 18.966 19.000 -0.013 0.000 1.017 91 A HN 0.807 nan 8.150 nan 0.000 0.496 92 L N 3.110 124.333 121.223 -0.000 0.000 2.294 92 L HA 0.597 4.937 4.340 -0.000 0.000 0.283 92 L C 0.953 177.829 176.870 0.010 0.000 1.015 92 L CA -0.093 54.751 54.840 0.006 0.000 0.831 92 L CB 1.806 43.869 42.059 0.007 0.000 1.217 92 L HN 0.879 nan 8.230 nan 0.000 0.420 93 G N 0.606 109.414 108.800 0.013 0.000 4.530 93 G HA2 0.076 4.036 3.960 -0.000 0.000 0.284 93 G HA3 0.076 4.036 3.960 -0.000 0.000 0.284 93 G C 0.318 175.231 174.900 0.022 0.000 1.008 93 G CA -0.004 45.107 45.100 0.019 0.000 0.770 93 G HN 0.512 nan 8.290 nan 0.000 0.424 94 T N -2.886 111.680 114.554 0.020 0.000 2.860 94 T HA 0.285 4.635 4.350 -0.000 0.000 0.299 94 T C 1.526 176.241 174.700 0.026 0.000 1.045 94 T CA 0.693 62.806 62.100 0.022 0.000 1.071 94 T CB 1.755 70.634 68.868 0.019 0.000 0.985 94 T HN -0.065 nan 8.240 nan 0.000 0.537 95 T N 0.730 115.301 114.554 0.028 0.000 2.803 95 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 95 T C 1.929 176.647 174.700 0.029 0.000 1.052 95 T CA 1.652 63.771 62.100 0.032 0.000 1.136 95 T CB -0.465 68.424 68.868 0.035 0.000 0.864 95 T HN 0.658 nan 8.240 nan 0.000 0.467 96 Q N 0.716 120.531 119.800 0.025 0.000 1.993 96 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 96 Q C 2.540 178.553 176.000 0.022 0.000 0.984 96 Q CA 1.329 57.146 55.803 0.023 0.000 0.837 96 Q CB -1.361 27.389 28.738 0.019 0.000 0.902 96 Q HN 0.486 nan 8.270 nan 0.000 0.423 97 V N 1.914 121.841 119.914 0.020 0.000 2.380 97 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 97 V C 2.459 178.566 176.094 0.022 0.000 1.063 97 V CA 1.388 63.699 62.300 0.019 0.000 1.055 97 V CB -0.603 31.230 31.823 0.018 0.000 0.657 97 V HN 0.251 nan 8.190 nan 0.000 0.455 98 I N 0.509 121.094 120.570 0.025 0.000 2.202 98 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 98 I C 2.446 178.579 176.117 0.028 0.000 1.091 98 I CA 1.592 62.909 61.300 0.028 0.000 1.368 98 I CB -1.628 36.392 38.000 0.032 0.000 1.058 98 I HN 0.453 nan 8.210 nan 0.000 0.410 99 N N 1.250 119.967 118.700 0.029 0.000 2.205 99 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 99 N C 1.767 177.293 175.510 0.026 0.000 1.015 99 N CA 2.027 55.094 53.050 0.030 0.000 0.862 99 N CB 0.261 38.766 38.487 0.030 0.000 0.986 99 N HN 0.459 nan 8.380 nan 0.000 0.429 100 S N -1.144 114.569 115.700 0.022 0.000 2.503 100 S HA 0.201 4.671 4.470 -0.000 0.000 0.215 100 S C 1.350 175.961 174.600 0.018 0.000 1.003 100 S CA -0.014 58.197 58.200 0.019 0.000 0.910 100 S CB 0.367 63.577 63.200 0.017 0.000 0.790 100 S HN 0.211 nan 8.310 nan 0.000 0.514 101 K N 1.322 121.733 120.400 0.019 0.000 2.402 101 K HA 0.175 4.495 4.320 -0.000 0.000 0.204 101 K C 0.440 177.050 176.600 0.018 0.000 1.056 101 K CA 0.124 56.421 56.287 0.017 0.000 1.069 101 K CB 0.833 33.343 32.500 0.016 0.000 0.888 101 K HN 0.376 nan 8.250 nan 0.000 0.546 102 T N 3.303 117.869 114.554 0.020 0.000 2.916 102 T HA 0.099 4.449 4.350 -0.000 0.000 0.303 102 T C -1.677 173.032 174.700 0.014 0.000 1.025 102 T CA -1.064 61.047 62.100 0.018 0.000 1.142 102 T CB 0.813 69.693 68.868 0.021 0.000 0.947 102 T HN 0.009 nan 8.240 nan 0.000 0.544 103 P HA 0.267 nan 4.420 nan 0.000 0.261 103 P C -0.313 176.990 177.300 0.004 0.000 1.352 103 P CA -0.051 63.052 63.100 0.005 0.000 0.891 103 P CB 0.162 31.861 31.700 -0.001 0.000 1.383 104 L N 0.625 121.853 121.223 0.009 0.000 2.282 104 L HA 0.351 4.691 4.340 -0.000 0.000 0.288 104 L C 0.628 177.520 176.870 0.037 0.000 1.033 104 L CA -0.917 53.935 54.840 0.020 0.000 0.807 104 L CB 1.568 43.635 42.059 0.015 0.000 1.209 104 L HN -0.235 nan 8.230 nan 0.000 0.423 105 K N 2.187 122.610 120.400 0.039 0.000 2.436 105 K HA 0.047 4.367 4.320 -0.000 0.000 0.282 105 K C 0.459 177.096 176.600 0.063 0.000 1.044 105 K CA -0.046 56.264 56.287 0.038 0.000 1.028 105 K CB 0.713 33.226 32.500 0.021 0.000 0.919 105 K HN 0.552 nan 8.250 nan 0.000 0.474 106 S N 3.153 118.891 115.700 0.062 0.000 2.711 106 S HA -0.205 4.265 4.470 -0.000 0.000 0.320 106 S C -0.476 174.194 174.600 0.117 0.000 1.240 106 S CA -0.032 58.223 58.200 0.092 0.000 1.034 106 S CB 0.048 63.288 63.200 0.067 0.000 0.741 106 S HN 0.383 nan 8.310 nan 0.000 0.496 107 Y N 6.817 127.142 120.300 0.042 0.000 2.335 107 Y HA 0.364 4.914 4.550 -0.000 0.000 0.331 107 Y C -1.651 174.274 175.900 0.043 0.000 1.094 107 Y CA -2.023 56.107 58.100 0.050 0.000 1.253 107 Y CB 0.695 39.200 38.460 0.075 0.000 1.203 107 Y HN 0.535 nan 8.280 nan 0.000 0.508 108 P HA -0.042 nan 4.420 nan 0.000 0.262 108 P C -0.218 177.087 177.300 0.008 0.000 1.199 108 P CA 0.556 63.563 63.100 -0.154 0.000 0.763 108 P CB 0.619 32.142 31.700 -0.295 0.000 0.790 109 L N 2.488 123.749 121.223 0.062 0.000 2.688 109 L HA 0.093 4.433 4.340 -0.000 0.000 0.234 109 L C 1.160 178.049 176.870 0.032 0.000 1.192 109 L CA 0.312 55.218 54.840 0.111 0.000 0.984 109 L CB -0.604 41.524 42.059 0.115 0.000 1.232 109 L HN 0.414 nan 8.230 nan 0.000 0.465 110 D N 0.101 120.465 120.400 -0.061 0.000 2.486 110 D HA 0.053 4.693 4.640 -0.000 0.000 0.243 110 D C 0.745 176.861 176.300 -0.306 0.000 1.146 110 D CA -0.207 53.720 54.000 -0.121 0.000 0.821 110 D CB 0.176 40.954 40.800 -0.038 0.000 1.201 110 D HN 0.352 nan 8.370 nan 0.000 0.525 111 I N -1.150 119.215 120.570 -0.341 0.000 2.779 111 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 111 I C 0.611 176.390 176.117 -0.562 0.000 1.134 111 I CA -0.155 60.898 61.300 -0.413 0.000 1.398 111 I CB 0.790 38.485 38.000 -0.508 0.000 1.404 111 I HN -0.184 nan 8.210 nan 0.000 0.587 112 H N 1.992 121.047 119.070 -0.024 0.000 2.602 112 H HA 0.153 4.709 4.556 -0.000 0.000 0.222 112 H C 0.215 175.659 175.328 0.194 0.000 0.886 112 H CA -0.170 55.973 56.048 0.158 0.000 1.008 112 H CB -0.051 29.770 29.762 0.098 0.000 1.380 112 H HN 0.710 nan 8.280 nan 0.000 0.417 113 N N 1.411 120.231 118.700 0.199 0.000 2.345 113 N HA -0.072 4.668 4.740 -0.000 0.000 0.243 113 N C 1.422 177.069 175.510 0.229 0.000 1.246 113 N CA 0.282 53.432 53.050 0.166 0.000 0.863 113 N CB 1.101 39.640 38.487 0.086 0.000 1.096 113 N HN -0.168 nan 8.380 nan 0.000 0.446 114 V N 2.044 122.087 119.914 0.215 0.000 2.261 114 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 114 V C 2.210 178.407 176.094 0.171 0.000 1.047 114 V CA 1.611 64.045 62.300 0.224 0.000 1.015 114 V CB -0.704 31.219 31.823 0.167 0.000 0.642 114 V HN 0.716 nan 8.190 nan 0.000 0.446 115 Q N -0.298 119.567 119.800 0.108 0.000 2.152 115 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 115 Q C 2.003 178.040 176.000 0.061 0.000 0.985 115 Q CA 1.770 57.617 55.803 0.073 0.000 0.863 115 Q CB -0.630 28.137 28.738 0.048 0.000 0.904 115 Q HN 0.653 nan 8.270 nan 0.000 0.422 116 D N -0.212 120.212 120.400 0.040 0.000 2.078 116 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 116 D C 1.916 178.199 176.300 -0.029 0.000 0.990 116 D CA 1.043 55.018 54.000 -0.041 0.000 0.827 116 D CB -0.375 40.348 40.800 -0.128 0.000 0.975 116 D HN 0.365 nan 8.370 nan 0.000 0.451 117 H N -0.075 119.046 119.070 0.086 0.000 2.352 117 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 117 H C 2.241 177.660 175.328 0.151 0.000 1.097 117 H CA 0.640 56.792 56.048 0.174 0.000 1.311 117 H CB -0.338 29.552 29.762 0.213 0.000 1.377 117 H HN 0.077 nan 8.280 nan 0.000 0.504 118 L N 1.376 122.730 121.223 0.219 0.000 1.990 118 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 118 L C 2.387 179.318 176.870 0.101 0.000 1.072 118 L CA 1.757 56.675 54.840 0.129 0.000 0.755 118 L CB -0.551 41.559 42.059 0.085 0.000 0.889 118 L HN 0.146 nan 8.230 nan 0.000 0.432 119 K N -1.106 119.339 120.400 0.076 0.000 2.057 119 K HA -0.156 4.163 4.320 -0.000 0.000 0.207 119 K C 1.968 178.604 176.600 0.061 0.000 1.049 119 K CA 1.166 57.484 56.287 0.051 0.000 0.931 119 K CB -0.159 32.354 32.500 0.021 0.000 0.714 119 K HN 0.242 nan 8.250 nan 0.000 0.440 120 E N 1.085 121.317 120.200 0.054 0.000 2.077 120 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 120 E C 2.149 178.879 176.600 0.218 0.000 0.989 120 E CA 1.075 57.500 56.400 0.042 0.000 0.800 120 E CB -0.246 29.350 29.700 -0.174 0.000 0.746 120 E HN 0.290 nan 8.360 nan 0.000 0.452 121 L N 0.513 121.919 121.223 0.305 0.000 1.994 121 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 121 L C 2.603 179.609 176.870 0.227 0.000 1.071 121 L CA 1.229 56.256 54.840 0.312 0.000 0.745 121 L CB -0.631 41.533 42.059 0.176 0.000 0.892 121 L HN 0.066 nan 8.230 nan 0.000 0.431 122 A N -0.030 122.858 122.820 0.115 0.000 1.958 122 A HA -0.297 4.022 4.320 -0.000 0.000 0.221 122 A C 1.894 179.552 177.584 0.123 0.000 1.178 122 A CA 2.381 54.471 52.037 0.089 0.000 0.642 122 A CB -0.642 18.396 19.000 0.063 0.000 0.816 122 A HN 0.422 nan 8.150 nan 0.000 0.453 123 D N -0.694 119.775 120.400 0.115 0.000 2.077 123 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 123 D C 2.245 178.607 176.300 0.102 0.000 0.986 123 D CA 1.111 55.164 54.000 0.088 0.000 0.829 123 D CB -0.364 40.473 40.800 0.062 0.000 0.983 123 D HN 0.261 nan 8.370 nan 0.000 0.453 124 R N 0.159 120.746 120.500 0.144 0.000 2.091 124 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 124 R C 2.396 178.728 176.300 0.054 0.000 1.136 124 R CA 0.867 57.030 56.100 0.106 0.000 0.959 124 R CB -1.254 29.141 30.300 0.158 0.000 0.856 124 R HN 0.379 nan 8.270 nan 0.000 0.437 125 Y N 1.071 121.357 120.300 -0.023 0.000 2.200 125 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 125 Y C 2.597 178.448 175.900 -0.082 0.000 1.137 125 Y CA 1.256 59.311 58.100 -0.076 0.000 1.163 125 Y CB -0.645 37.776 38.460 -0.066 0.000 0.988 125 Y HN 0.128 nan 8.280 nan 0.000 0.518 126 A N 0.161 123.049 122.820 0.113 0.000 1.908 126 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 126 A C 2.279 179.860 177.584 -0.006 0.000 1.181 126 A CA 1.878 53.943 52.037 0.045 0.000 0.627 126 A CB -1.080 17.950 19.000 0.050 0.000 0.818 126 A HN 0.473 nan 8.150 nan 0.000 0.445 127 I N -0.443 120.119 120.570 -0.013 0.000 2.099 127 I HA -0.256 3.914 4.170 -0.000 0.000 0.239 127 I C 2.404 178.475 176.117 -0.076 0.000 1.066 127 I CA 1.625 62.904 61.300 -0.035 0.000 1.324 127 I CB -0.514 37.469 38.000 -0.029 0.000 1.037 127 I HN 0.180 nan 8.210 nan 0.000 0.401 128 V N 1.109 120.937 119.914 -0.144 0.000 2.332 128 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 128 V C 2.684 178.658 176.094 -0.200 0.000 1.055 128 V CA 2.022 64.183 62.300 -0.232 0.000 1.038 128 V CB -1.251 30.290 31.823 -0.470 0.000 0.651 128 V HN 0.523 nan 8.190 nan 0.000 0.450 129 A N 0.640 123.355 122.820 -0.174 0.000 1.851 129 A HA -0.303 4.017 4.320 -0.000 0.000 0.216 129 A C 2.078 179.615 177.584 -0.078 0.000 1.195 129 A CA 2.459 54.420 52.037 -0.127 0.000 0.622 129 A CB -1.010 17.944 19.000 -0.077 0.000 0.831 129 A HN 0.687 nan 8.150 nan 0.000 0.444 130 N N -0.495 118.172 118.700 -0.054 0.000 2.104 130 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 130 N C 1.609 177.098 175.510 -0.034 0.000 1.024 130 N CA 1.237 54.265 53.050 -0.037 0.000 0.853 130 N CB -0.203 38.269 38.487 -0.025 0.000 1.008 130 N HN 0.616 nan 8.380 nan 0.000 0.424 131 D N 1.016 121.394 120.400 -0.036 0.000 2.077 131 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 131 D C 1.938 178.232 176.300 -0.011 0.000 0.986 131 D CA 0.645 54.632 54.000 -0.021 0.000 0.829 131 D CB -0.485 40.303 40.800 -0.020 0.000 0.983 131 D HN -0.032 nan 8.370 nan 0.000 0.453 132 V N 0.611 120.523 119.914 -0.002 0.000 2.469 132 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 132 V C 2.643 178.731 176.094 -0.010 0.000 1.064 132 V CA 2.332 64.648 62.300 0.027 0.000 1.066 132 V CB -0.496 31.389 31.823 0.103 0.000 0.667 132 V HN 0.204 nan 8.190 nan 0.000 0.461 133 R N -0.299 120.184 120.500 -0.030 0.000 2.092 133 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 133 R C 2.330 178.612 176.300 -0.030 0.000 1.119 133 R CA 1.681 57.758 56.100 -0.039 0.000 0.970 133 R CB -0.166 30.106 30.300 -0.046 0.000 0.864 133 R HN 0.484 nan 8.270 nan 0.000 0.440 134 K N -0.421 119.965 120.400 -0.024 0.000 2.228 134 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 134 K C 1.916 178.505 176.600 -0.018 0.000 1.051 134 K CA 0.857 57.132 56.287 -0.020 0.000 0.960 134 K CB 0.102 32.592 32.500 -0.017 0.000 0.743 134 K HN 0.181 nan 8.250 nan 0.000 0.458 135 A N 1.587 124.398 122.820 -0.015 0.000 2.070 135 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 135 A C 1.983 179.554 177.584 -0.021 0.000 1.159 135 A CA 1.028 53.056 52.037 -0.014 0.000 0.656 135 A CB -0.603 18.393 19.000 -0.006 0.000 0.800 135 A HN 0.160 nan 8.150 nan 0.000 0.453 136 I N -0.411 120.144 120.570 -0.026 0.000 2.113 136 I HA -0.220 3.949 4.170 -0.000 0.000 0.238 136 I C 2.627 178.728 176.117 -0.026 0.000 1.070 136 I CA 1.451 62.733 61.300 -0.030 0.000 1.332 136 I CB -0.701 37.278 38.000 -0.034 0.000 1.044 136 I HN 0.389 nan 8.210 nan 0.000 0.402 137 G N -0.355 108.431 108.800 -0.023 0.000 2.598 137 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 137 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 137 G C 1.458 176.347 174.900 -0.018 0.000 1.131 137 G CA 0.217 45.305 45.100 -0.020 0.000 0.785 137 G HN 0.466 nan 8.290 nan 0.000 0.539 138 E N 0.113 120.302 120.200 -0.018 0.000 2.478 138 E HA 0.342 4.692 4.350 -0.000 0.000 0.194 138 E C 1.069 177.659 176.600 -0.016 0.000 1.045 138 E CA -0.182 56.209 56.400 -0.015 0.000 0.868 138 E CB 0.096 29.788 29.700 -0.014 0.000 0.885 138 E HN 0.282 nan 8.360 nan 0.000 0.505 139 A N 1.188 123.996 122.820 -0.019 0.000 2.276 139 A HA 0.224 4.544 4.320 -0.000 0.000 0.300 139 A C 0.526 178.099 177.584 -0.020 0.000 1.235 139 A CA -0.524 51.500 52.037 -0.021 0.000 0.867 139 A CB 0.715 19.700 19.000 -0.026 0.000 1.137 139 A HN 0.132 nan 8.150 nan 0.000 0.527 140 K N 1.431 121.820 120.400 -0.018 0.000 2.007 140 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 140 K C 0.185 176.774 176.600 -0.018 0.000 1.047 140 K CA 0.968 57.245 56.287 -0.017 0.000 0.937 140 K CB -0.106 32.385 32.500 -0.015 0.000 0.718 140 K HN 0.761 nan 8.250 nan 0.000 0.438 141 D N 1.843 122.231 120.400 -0.020 0.000 2.412 141 D HA -0.063 4.577 4.640 -0.000 0.000 0.257 141 D C 0.452 176.738 176.300 -0.023 0.000 1.217 141 D CA 0.234 54.221 54.000 -0.022 0.000 0.897 141 D CB 0.492 41.277 40.800 -0.025 0.000 1.132 141 D HN 0.053 nan 8.370 nan 0.000 0.493 142 D N 3.396 123.784 120.400 -0.021 0.000 2.106 142 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 142 D C 1.069 177.355 176.300 -0.022 0.000 0.997 142 D CA 1.174 55.162 54.000 -0.020 0.000 0.834 142 D CB 0.121 40.910 40.800 -0.018 0.000 0.956 142 D HN 0.554 nan 8.370 nan 0.000 0.448 143 D N 0.193 120.579 120.400 -0.023 0.000 2.106 143 D HA -0.117 4.523 4.640 -0.000 0.000 0.191 143 D C 2.104 178.387 176.300 -0.029 0.000 0.997 143 D CA 1.340 55.326 54.000 -0.025 0.000 0.834 143 D CB -0.709 40.076 40.800 -0.026 0.000 0.956 143 D HN 0.157 nan 8.370 nan 0.000 0.448 144 T N 0.518 115.053 114.554 -0.032 0.000 2.759 144 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 144 T C 1.941 176.617 174.700 -0.040 0.000 1.042 144 T CA 1.439 63.516 62.100 -0.038 0.000 1.140 144 T CB -0.263 68.582 68.868 -0.038 0.000 0.864 144 T HN 0.220 nan 8.240 nan 0.000 0.455 145 A N 1.368 124.168 122.820 -0.034 0.000 1.930 145 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 145 A C 2.069 179.632 177.584 -0.035 0.000 1.175 145 A CA 1.899 53.916 52.037 -0.034 0.000 0.627 145 A CB -0.739 18.244 19.000 -0.028 0.000 0.815 145 A HN 0.506 nan 8.150 nan 0.000 0.443 146 D N 0.038 120.420 120.400 -0.030 0.000 2.084 146 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 146 D C 1.762 178.045 176.300 -0.028 0.000 0.990 146 D CA 1.648 55.632 54.000 -0.026 0.000 0.826 146 D CB -0.229 40.560 40.800 -0.019 0.000 0.971 146 D HN 0.451 nan 8.370 nan 0.000 0.453 147 I N 0.145 120.696 120.570 -0.030 0.000 2.151 147 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 147 I C 2.404 178.484 176.117 -0.062 0.000 1.080 147 I CA 0.946 62.227 61.300 -0.031 0.000 1.339 147 I CB -0.373 37.601 38.000 -0.043 0.000 1.039 147 I HN 0.174 nan 8.210 nan 0.000 0.409 148 L N -0.091 121.086 121.223 -0.076 0.000 2.131 148 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 148 L C 2.587 179.400 176.870 -0.094 0.000 1.092 148 L CA 1.403 56.186 54.840 -0.095 0.000 0.759 148 L CB -0.956 41.063 42.059 -0.068 0.000 0.903 148 L HN 0.292 nan 8.230 nan 0.000 0.435 149 T N -0.101 114.410 114.554 -0.071 0.000 2.777 149 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 149 T C 2.098 176.746 174.700 -0.086 0.000 1.040 149 T CA 1.230 63.289 62.100 -0.068 0.000 1.141 149 T CB -0.245 68.595 68.868 -0.047 0.000 0.868 149 T HN 0.436 nan 8.240 nan 0.000 0.444 150 A N 1.691 124.472 122.820 -0.064 0.000 1.883 150 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 150 A C 2.666 180.134 177.584 -0.194 0.000 1.186 150 A CA 2.003 54.025 52.037 -0.026 0.000 0.624 150 A CB -1.219 17.832 19.000 0.086 0.000 0.822 150 A HN 0.515 nan 8.150 nan 0.000 0.444 151 A N -0.880 121.685 122.820 -0.424 0.000 1.902 151 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 151 A C 2.500 179.844 177.584 -0.401 0.000 1.181 151 A CA 2.230 53.745 52.037 -0.869 0.000 0.623 151 A CB -0.996 17.660 19.000 -0.575 0.000 0.818 151 A HN 0.641 nan 8.150 nan 0.000 0.443 152 S N -0.583 114.988 115.700 -0.215 0.000 2.348 152 S HA -0.245 4.225 4.470 -0.000 0.000 0.221 152 S C 2.195 176.679 174.600 -0.194 0.000 1.033 152 S CA 1.779 59.886 58.200 -0.155 0.000 1.010 152 S CB -0.378 62.761 63.200 -0.102 0.000 0.891 152 S HN 0.562 nan 8.310 nan 0.000 0.442 153 R N 0.736 121.132 120.500 -0.173 0.000 2.119 153 R HA -0.126 4.214 4.340 -0.000 0.000 0.246 153 R C 1.877 178.043 176.300 -0.224 0.000 1.146 153 R CA 2.179 58.187 56.100 -0.152 0.000 0.962 153 R CB -0.475 29.768 30.300 -0.096 0.000 0.863 153 R HN 0.413 nan 8.270 nan 0.000 0.442 154 D N -0.334 119.871 120.400 -0.324 0.000 2.123 154 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 154 D C 1.866 177.565 176.300 -1.002 0.000 0.976 154 D CA 0.926 54.561 54.000 -0.609 0.000 0.831 154 D CB -0.024 40.477 40.800 -0.498 0.000 0.974 154 D HN 0.229 nan 8.370 nan 0.000 0.469 155 L N 0.652 121.486 121.223 -0.647 0.000 2.046 155 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 155 L C 1.865 178.583 176.870 -0.254 0.000 1.077 155 L CA 1.041 55.600 54.840 -0.467 0.000 0.747 155 L CB -0.132 41.737 42.059 -0.317 0.000 0.896 155 L HN -0.082 nan 8.230 nan 0.000 0.432 156 D N -0.324 119.955 120.400 -0.201 0.000 2.178 156 D HA -0.194 4.446 4.640 -0.000 0.000 0.202 156 D C 2.079 178.355 176.300 -0.039 0.000 0.974 156 D CA 0.971 54.914 54.000 -0.094 0.000 0.841 156 D CB 0.014 40.758 40.800 -0.095 0.000 0.953 156 D HN 0.212 nan 8.370 nan 0.000 0.478 157 K N -0.104 120.226 120.400 -0.116 0.000 2.057 157 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 157 K C 2.119 178.673 176.600 -0.077 0.000 1.050 157 K CA 0.768 57.033 56.287 -0.038 0.000 0.935 157 K CB -0.176 32.261 32.500 -0.105 0.000 0.715 157 K HN 0.167 nan 8.250 nan 0.000 0.439 158 F N 0.660 120.397 119.950 -0.354 0.000 2.113 158 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 158 F C 2.336 177.885 175.800 -0.418 0.000 1.103 158 F CA -0.095 57.517 58.000 -0.646 0.000 1.248 158 F CB -0.209 38.214 39.000 -0.962 0.000 0.999 158 F HN 0.095 nan 8.300 nan 0.000 0.475 159 L N 0.496 121.723 121.223 0.007 0.000 2.013 159 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 159 L C 2.183 179.130 176.870 0.127 0.000 1.073 159 L CA 1.892 56.758 54.840 0.043 0.000 0.753 159 L CB -1.131 40.978 42.059 0.084 0.000 0.890 159 L HN 0.356 nan 8.230 nan 0.000 0.432 160 W N -0.051 121.240 121.300 -0.015 0.000 2.338 160 W HA -0.242 4.418 4.660 -0.000 0.000 0.304 160 W C 2.256 178.907 176.519 0.220 0.000 1.212 160 W CA 1.788 59.166 57.345 0.055 0.000 1.264 160 W CB -0.899 28.561 29.460 0.002 0.000 1.142 160 W HN 0.212 nan 8.180 nan 0.000 0.512 161 F N 0.229 120.035 119.950 -0.240 0.000 2.102 161 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 161 F C 2.361 178.058 175.800 -0.172 0.000 1.105 161 F CA 1.322 59.101 58.000 -0.368 0.000 1.239 161 F CB -0.528 38.445 39.000 -0.045 0.000 0.991 161 F HN -0.179 nan 8.300 nan 0.000 0.474 162 I N 0.280 120.918 120.570 0.113 0.000 2.142 162 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 162 I C 2.224 178.356 176.117 0.026 0.000 1.078 162 I CA 1.541 62.859 61.300 0.031 0.000 1.343 162 I CB -0.650 37.295 38.000 -0.091 0.000 1.046 162 I HN 0.158 nan 8.210 nan 0.000 0.405 163 E N 0.692 120.924 120.200 0.052 0.000 2.085 163 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 163 E C 2.245 178.882 176.600 0.061 0.000 0.994 163 E CA 1.665 58.109 56.400 0.074 0.000 0.801 163 E CB -0.115 29.662 29.700 0.128 0.000 0.743 163 E HN 0.368 nan 8.360 nan 0.000 0.453 164 S N 0.767 116.486 115.700 0.032 0.000 2.500 164 S HA -0.089 4.381 4.470 -0.000 0.000 0.239 164 S C 1.253 175.833 174.600 -0.033 0.000 0.989 164 S CA 0.826 59.026 58.200 0.000 0.000 0.951 164 S CB -0.166 62.962 63.200 -0.120 0.000 0.759 164 S HN 0.261 nan 8.310 nan 0.000 0.523 165 N N 0.214 118.891 118.700 -0.039 0.000 2.299 165 N HA 0.265 5.005 4.740 -0.000 0.000 0.187 165 N C -0.199 175.308 175.510 -0.005 0.000 1.099 165 N CA 0.073 53.098 53.050 -0.042 0.000 0.867 165 N CB 0.254 38.703 38.487 -0.062 0.000 0.974 165 N HN 0.328 nan 8.380 nan 0.000 0.477 166 I N 1.941 122.520 120.570 0.014 0.000 2.436 166 I HA 0.001 4.171 4.170 -0.000 0.000 0.289 166 I C 0.679 176.812 176.117 0.026 0.000 1.083 166 I CA -0.125 61.191 61.300 0.027 0.000 1.372 166 I CB 0.507 38.529 38.000 0.036 0.000 1.408 166 I HN 0.161 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.214 120.200 0.023 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.413 56.400 0.021 0.000 0.976 167 E CB 0.000 29.712 29.700 0.019 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440