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 2j3w_1_E DATA FIRST_RESID 12 DATA SEQUENCE KKMSSELFTL TYGALVTQLC KDYENDEDVN KQLDRMGYNI GVRLIEDFLA DATA SEQUENCE RSNXXXXHDF RETADVIAKV AFKMYLGITP SITNWSPAGD EFSLILENNP DATA SEQUENCE LVDFVELPDN HSALIYSNLL CGVLRGALEM VQMAVEAKFV QDTLKGDGVT DATA SEQUENCE EIRMRFIRRI ED 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 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.578 176.600 -0.036 0.000 0.988 12 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 12 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 13 K N 3.423 123.803 120.400 -0.033 0.000 2.211 13 K HA 0.659 4.979 4.320 -0.001 0.000 0.237 13 K C -0.025 176.566 176.600 -0.015 0.000 1.002 13 K CA -0.872 55.394 56.287 -0.036 0.000 0.885 13 K CB 1.588 34.064 32.500 -0.041 0.000 1.136 13 K HN 0.567 nan 8.250 nan 0.000 0.448 14 M N -2.300 117.293 119.600 -0.011 0.000 3.213 14 M HA 0.400 4.879 4.480 -0.001 0.000 0.278 14 M C -0.924 175.387 176.300 0.018 0.000 1.332 14 M CA -0.910 54.396 55.300 0.011 0.000 0.810 14 M CB 1.783 34.399 32.600 0.027 0.000 1.676 14 M HN 0.361 nan 8.290 nan 0.000 0.463 15 S N 0.205 115.929 115.700 0.039 0.000 2.545 15 S HA 0.311 4.780 4.470 -0.001 0.000 0.275 15 S C 0.610 175.258 174.600 0.079 0.000 1.299 15 S CA -0.269 57.963 58.200 0.052 0.000 1.048 15 S CB 0.833 64.069 63.200 0.059 0.000 0.938 15 S HN 0.673 nan 8.310 nan 0.000 0.496 16 S N 3.775 119.523 115.700 0.080 0.000 2.440 16 S HA -0.102 4.367 4.470 -0.001 0.000 0.238 16 S C 1.652 176.368 174.600 0.193 0.000 1.010 16 S CA 1.013 59.286 58.200 0.123 0.000 0.972 16 S CB -0.323 62.936 63.200 0.098 0.000 0.774 16 S HN 0.814 nan 8.310 nan 0.000 0.501 17 E N 0.802 121.095 120.200 0.155 0.000 2.048 17 E HA -0.236 4.114 4.350 -0.001 0.000 0.202 17 E C 2.061 178.758 176.600 0.163 0.000 1.021 17 E CA 1.399 57.894 56.400 0.157 0.000 0.825 17 E CB -0.379 29.392 29.700 0.118 0.000 0.756 17 E HN 0.315 nan 8.360 nan 0.000 0.454 18 L N 0.414 121.727 121.223 0.150 0.000 2.042 18 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 18 L C 2.174 179.142 176.870 0.163 0.000 1.076 18 L CA 1.519 56.440 54.840 0.134 0.000 0.749 18 L CB -0.537 41.593 42.059 0.119 0.000 0.893 18 L HN 0.080 nan 8.230 nan 0.000 0.432 19 F N -0.454 119.545 119.950 0.081 0.000 2.102 19 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 19 F C 2.732 178.610 175.800 0.131 0.000 1.105 19 F CA 2.153 60.208 58.000 0.092 0.000 1.239 19 F CB -0.649 38.392 39.000 0.069 0.000 0.991 19 F HN 0.200 nan 8.300 nan 0.000 0.474 20 T N 0.099 114.831 114.554 0.298 0.000 2.746 20 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 20 T C 2.109 176.925 174.700 0.193 0.000 1.039 20 T CA 1.843 64.095 62.100 0.254 0.000 1.142 20 T CB -0.430 68.594 68.868 0.260 0.000 0.866 20 T HN 0.302 nan 8.240 nan 0.000 0.444 21 L N 0.370 121.679 121.223 0.143 0.000 2.109 21 L HA -0.012 4.327 4.340 -0.001 0.000 0.207 21 L C 3.018 179.918 176.870 0.049 0.000 1.086 21 L CA 1.460 56.361 54.840 0.101 0.000 0.760 21 L CB -0.906 41.201 42.059 0.079 0.000 0.910 21 L HN 0.296 nan 8.230 nan 0.000 0.437 22 T N -1.208 113.352 114.554 0.010 0.000 2.788 22 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 22 T C 1.715 176.368 174.700 -0.078 0.000 1.044 22 T CA 1.230 63.302 62.100 -0.047 0.000 1.139 22 T CB -0.321 68.498 68.868 -0.081 0.000 0.867 22 T HN 0.267 nan 8.240 nan 0.000 0.454 23 Y N 1.983 122.145 120.300 -0.230 0.000 2.224 23 Y HA 0.016 4.565 4.550 -0.001 0.000 0.289 23 Y C 2.440 178.269 175.900 -0.119 0.000 1.146 23 Y CA 0.968 58.928 58.100 -0.233 0.000 1.182 23 Y CB -0.823 37.483 38.460 -0.258 0.000 0.983 23 Y HN 0.175 nan 8.280 nan 0.000 0.524 24 G N -0.248 108.554 108.800 0.005 0.000 2.421 24 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.216 24 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.216 24 G C 1.875 176.726 174.900 -0.081 0.000 1.171 24 G CA 1.044 46.166 45.100 0.037 0.000 0.775 24 G HN 0.574 nan 8.290 nan 0.000 0.543 25 A N 0.424 123.200 122.820 -0.072 0.000 1.908 25 A HA 0.017 4.336 4.320 -0.001 0.000 0.218 25 A C 2.360 179.865 177.584 -0.132 0.000 1.181 25 A CA 1.825 53.816 52.037 -0.077 0.000 0.627 25 A CB -0.454 18.515 19.000 -0.053 0.000 0.818 25 A HN 0.499 nan 8.150 nan 0.000 0.445 26 L N 0.118 121.216 121.223 -0.209 0.000 1.976 26 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 26 L C 2.375 179.064 176.870 -0.303 0.000 1.071 26 L CA 2.261 56.953 54.840 -0.248 0.000 0.746 26 L CB -0.842 41.035 42.059 -0.305 0.000 0.890 26 L HN 0.149 nan 8.230 nan 0.000 0.432 27 V N -0.525 119.086 119.914 -0.504 0.000 2.324 27 V HA -0.343 3.777 4.120 -0.001 0.000 0.250 27 V C 2.550 178.507 176.094 -0.228 0.000 1.060 27 V CA 2.317 64.340 62.300 -0.462 0.000 1.042 27 V CB -1.332 30.058 31.823 -0.721 0.000 0.650 27 V HN 0.586 nan 8.190 nan 0.000 0.450 28 T N -1.302 113.158 114.554 -0.158 0.000 2.720 28 T HA -0.228 4.122 4.350 -0.001 0.000 0.268 28 T C 2.037 176.702 174.700 -0.058 0.000 1.037 28 T CA 1.448 63.499 62.100 -0.083 0.000 1.144 28 T CB -0.235 68.605 68.868 -0.047 0.000 0.864 28 T HN 0.338 nan 8.240 nan 0.000 0.444 29 Q N 0.439 120.199 119.800 -0.068 0.000 2.079 29 Q HA 0.089 4.429 4.340 -0.001 0.000 0.200 29 Q C 2.448 178.439 176.000 -0.014 0.000 0.974 29 Q CA 1.032 56.810 55.803 -0.042 0.000 0.840 29 Q CB -0.588 28.120 28.738 -0.049 0.000 0.898 29 Q HN 0.500 nan 8.270 nan 0.000 0.430 30 L N -0.519 120.697 121.223 -0.012 0.000 2.012 30 L HA -0.286 4.053 4.340 -0.001 0.000 0.210 30 L C 2.622 179.583 176.870 0.151 0.000 1.073 30 L CA 1.281 56.181 54.840 0.100 0.000 0.748 30 L CB -0.646 41.429 42.059 0.027 0.000 0.891 30 L HN 0.253 nan 8.230 nan 0.000 0.431 31 C N -0.138 119.191 119.300 0.050 0.000 2.411 31 C HA -0.169 4.290 4.460 -0.001 0.000 0.279 31 C C 2.722 177.775 174.990 0.105 0.000 1.288 31 C CA 0.832 59.902 59.018 0.086 0.000 1.764 31 C CB -0.838 26.913 27.740 0.017 0.000 1.974 31 C HN 0.428 nan 8.230 nan 0.000 0.498 32 K N 0.146 120.578 120.400 0.054 0.000 2.243 32 K HA -0.045 4.275 4.320 -0.001 0.000 0.201 32 K C 1.286 177.881 176.600 -0.008 0.000 1.051 32 K CA 0.870 57.173 56.287 0.028 0.000 0.970 32 K CB -0.150 32.353 32.500 0.005 0.000 0.755 32 K HN 0.439 nan 8.250 nan 0.000 0.465 33 D N -0.181 120.200 120.400 -0.033 0.000 2.194 33 D HA -0.047 4.592 4.640 -0.001 0.000 0.204 33 D C -0.085 176.032 176.300 -0.306 0.000 0.964 33 D CA 1.125 55.005 54.000 -0.199 0.000 0.846 33 D CB 0.153 40.774 40.800 -0.298 0.000 0.962 33 D HN 0.088 nan 8.370 nan 0.000 0.490 34 Y N -0.631 119.665 120.300 -0.006 0.000 2.364 34 Y HA 0.472 5.021 4.550 -0.001 0.000 0.340 34 Y C 1.149 177.056 175.900 0.012 0.000 0.975 34 Y CA -0.686 57.414 58.100 -0.000 0.000 1.089 34 Y CB 1.362 39.819 38.460 -0.004 0.000 1.192 34 Y HN -0.195 nan 8.280 nan 0.000 0.454 35 E N 1.665 121.956 120.200 0.152 0.000 2.296 35 E HA 0.157 4.506 4.350 -0.001 0.000 0.196 35 E C -0.453 176.199 176.600 0.086 0.000 1.143 35 E CA -0.034 56.423 56.400 0.095 0.000 1.145 35 E CB -0.511 29.220 29.700 0.051 0.000 1.215 35 E HN 0.631 nan 8.360 nan 0.000 0.447 36 N N -0.501 118.266 118.700 0.112 0.000 2.537 36 N HA 0.144 4.883 4.740 -0.001 0.000 0.281 36 N C -0.462 175.078 175.510 0.050 0.000 1.097 36 N CA -0.383 52.706 53.050 0.066 0.000 0.964 36 N CB 1.929 40.444 38.487 0.047 0.000 1.588 36 N HN -0.136 nan 8.380 nan 0.000 0.511 37 D N 1.598 122.033 120.400 0.058 0.000 2.190 37 D HA -0.145 4.494 4.640 -0.001 0.000 0.200 37 D C 0.951 177.238 176.300 -0.021 0.000 0.992 37 D CA 1.297 55.326 54.000 0.047 0.000 0.854 37 D CB 0.239 41.093 40.800 0.090 0.000 0.936 37 D HN 0.681 nan 8.370 nan 0.000 0.462 38 E N 0.605 120.790 120.200 -0.025 0.000 2.085 38 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 38 E C 1.550 178.083 176.600 -0.112 0.000 0.994 38 E CA 1.061 57.431 56.400 -0.050 0.000 0.801 38 E CB -0.138 29.543 29.700 -0.032 0.000 0.743 38 E HN 0.275 nan 8.360 nan 0.000 0.453 39 D N -0.656 119.651 120.400 -0.155 0.000 2.117 39 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 39 D C 2.023 178.005 176.300 -0.532 0.000 0.987 39 D CA 0.864 54.653 54.000 -0.351 0.000 0.829 39 D CB -0.243 40.322 40.800 -0.392 0.000 0.961 39 D HN 0.069 nan 8.370 nan 0.000 0.460 40 V N 1.929 121.613 119.914 -0.383 0.000 2.295 40 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 40 V C 2.112 178.081 176.094 -0.210 0.000 1.049 40 V CA 1.533 63.654 62.300 -0.299 0.000 1.024 40 V CB -0.531 31.214 31.823 -0.130 0.000 0.648 40 V HN 0.119 nan 8.190 nan 0.000 0.447 41 N N 0.540 119.154 118.700 -0.143 0.000 2.036 41 N HA -0.204 4.535 4.740 -0.001 0.000 0.195 41 N C 1.816 177.274 175.510 -0.086 0.000 1.037 41 N CA 1.697 54.694 53.050 -0.089 0.000 0.855 41 N CB -0.406 38.049 38.487 -0.053 0.000 1.033 41 N HN 0.513 nan 8.380 nan 0.000 0.423 42 K N 0.391 120.721 120.400 -0.117 0.000 2.026 42 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 42 K C 2.105 178.640 176.600 -0.108 0.000 1.048 42 K CA 1.181 57.406 56.287 -0.103 0.000 0.929 42 K CB -0.158 32.272 32.500 -0.116 0.000 0.713 42 K HN 0.073 nan 8.250 nan 0.000 0.439 43 Q N 1.195 120.884 119.800 -0.184 0.000 2.124 43 Q HA -0.087 4.253 4.340 -0.001 0.000 0.202 43 Q C 1.796 177.761 176.000 -0.058 0.000 0.977 43 Q CA 1.452 57.173 55.803 -0.136 0.000 0.850 43 Q CB -0.191 28.408 28.738 -0.231 0.000 0.901 43 Q HN 0.302 nan 8.270 nan 0.000 0.429 44 L N 0.380 121.564 121.223 -0.066 0.000 2.046 44 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 44 L C 2.370 179.262 176.870 0.037 0.000 1.077 44 L CA 1.731 56.565 54.840 -0.010 0.000 0.747 44 L CB -0.639 41.408 42.059 -0.020 0.000 0.896 44 L HN 0.426 nan 8.230 nan 0.000 0.432 45 D N 0.185 120.601 120.400 0.027 0.000 2.117 45 D HA -0.210 4.429 4.640 -0.001 0.000 0.197 45 D C 2.246 178.588 176.300 0.070 0.000 0.987 45 D CA 1.254 55.285 54.000 0.052 0.000 0.829 45 D CB 0.177 40.995 40.800 0.030 0.000 0.961 45 D HN 0.245 nan 8.370 nan 0.000 0.460 46 R N -0.437 120.086 120.500 0.038 0.000 2.073 46 R HA -0.072 4.267 4.340 -0.001 0.000 0.234 46 R C 2.714 179.090 176.300 0.127 0.000 1.134 46 R CA 1.368 57.507 56.100 0.064 0.000 0.952 46 R CB -0.162 30.147 30.300 0.015 0.000 0.850 46 R HN 0.285 nan 8.270 nan 0.000 0.433 47 M N -0.737 118.912 119.600 0.082 0.000 2.159 47 M HA -0.098 4.381 4.480 -0.001 0.000 0.263 47 M C 2.344 178.692 176.300 0.079 0.000 1.063 47 M CA 1.776 57.122 55.300 0.078 0.000 1.110 47 M CB -0.434 32.200 32.600 0.055 0.000 1.374 47 M HN 0.346 nan 8.290 nan 0.000 0.411 48 G N -0.674 108.177 108.800 0.085 0.000 2.422 48 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 48 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 48 G C 1.337 176.267 174.900 0.049 0.000 1.146 48 G CA 0.732 45.867 45.100 0.059 0.000 0.769 48 G HN 0.463 nan 8.290 nan 0.000 0.547 49 Y N 2.309 122.601 120.300 -0.014 0.000 2.097 49 Y HA -0.189 4.360 4.550 -0.001 0.000 0.282 49 Y C 2.661 178.549 175.900 -0.019 0.000 1.152 49 Y CA 2.135 60.222 58.100 -0.021 0.000 1.136 49 Y CB -0.277 38.173 38.460 -0.015 0.000 0.975 49 Y HN 0.147 nan 8.280 nan 0.000 0.498 50 N N 0.623 119.320 118.700 -0.004 0.000 2.149 50 N HA -0.199 4.540 4.740 -0.001 0.000 0.188 50 N C 1.978 177.414 175.510 -0.123 0.000 1.019 50 N CA 1.946 54.948 53.050 -0.080 0.000 0.857 50 N CB -0.436 38.079 38.487 0.047 0.000 0.997 50 N HN 0.481 nan 8.380 nan 0.000 0.426 51 I N 0.689 121.210 120.570 -0.081 0.000 2.202 51 I HA -0.142 4.028 4.170 -0.001 0.000 0.242 51 I C 2.486 178.511 176.117 -0.153 0.000 1.091 51 I CA 1.123 62.373 61.300 -0.083 0.000 1.368 51 I CB -0.670 37.303 38.000 -0.045 0.000 1.058 51 I HN 0.126 nan 8.210 nan 0.000 0.410 52 G N 0.672 109.351 108.800 -0.201 0.000 2.476 52 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 52 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 52 G C 1.715 176.466 174.900 -0.247 0.000 1.164 52 G CA 1.029 45.985 45.100 -0.240 0.000 0.768 52 G HN 0.247 nan 8.290 nan 0.000 0.560 53 V N 0.527 120.241 119.914 -0.335 0.000 2.392 53 V HA -0.193 3.926 4.120 -0.001 0.000 0.249 53 V C 2.911 178.920 176.094 -0.143 0.000 1.059 53 V CA 2.193 64.329 62.300 -0.274 0.000 1.051 53 V CB -0.408 31.207 31.823 -0.347 0.000 0.658 53 V HN 0.358 nan 8.190 nan 0.000 0.455 54 R N -0.816 119.613 120.500 -0.118 0.000 2.173 54 R HA 0.114 4.453 4.340 -0.001 0.000 0.208 54 R C 2.236 178.515 176.300 -0.035 0.000 1.035 54 R CA 0.702 56.768 56.100 -0.056 0.000 1.004 54 R CB -0.196 30.083 30.300 -0.036 0.000 0.917 54 R HN 0.449 nan 8.270 nan 0.000 0.462 55 L N 0.932 122.106 121.223 -0.080 0.000 2.093 55 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 55 L C 2.181 179.046 176.870 -0.009 0.000 1.085 55 L CA 0.967 55.755 54.840 -0.087 0.000 0.755 55 L CB -0.160 41.726 42.059 -0.288 0.000 0.904 55 L HN 0.081 nan 8.230 nan 0.000 0.435 56 I N 0.659 121.211 120.570 -0.030 0.000 2.248 56 I HA -0.345 3.824 4.170 -0.001 0.000 0.248 56 I C 2.212 178.419 176.117 0.151 0.000 1.107 56 I CA 1.819 63.159 61.300 0.068 0.000 1.373 56 I CB -0.282 37.731 38.000 0.021 0.000 1.055 56 I HN 0.407 nan 8.210 nan 0.000 0.418 57 E N -0.360 119.891 120.200 0.085 0.000 2.028 57 E HA -0.268 4.082 4.350 -0.001 0.000 0.191 57 E C 1.821 178.479 176.600 0.097 0.000 0.988 57 E CA 1.493 57.938 56.400 0.074 0.000 0.799 57 E CB -0.388 29.336 29.700 0.039 0.000 0.755 57 E HN 0.565 nan 8.360 nan 0.000 0.447 58 D N -0.269 120.204 120.400 0.122 0.000 2.311 58 D HA -0.178 4.462 4.640 -0.001 0.000 0.212 58 D C 1.418 177.848 176.300 0.218 0.000 0.972 58 D CA 0.602 54.689 54.000 0.146 0.000 0.887 58 D CB 0.012 40.914 40.800 0.170 0.000 0.915 58 D HN 0.095 nan 8.370 nan 0.000 0.497 59 F N 0.292 120.318 119.950 0.127 0.000 2.188 59 F HA 0.136 4.662 4.527 -0.001 0.000 0.289 59 F C 1.776 177.620 175.800 0.074 0.000 1.082 59 F CA 0.732 58.826 58.000 0.157 0.000 1.282 59 F CB -0.423 38.684 39.000 0.179 0.000 1.060 59 F HN -0.093 nan 8.300 nan 0.000 0.493 60 L N 0.546 121.706 121.223 -0.104 0.000 2.013 60 L HA -0.270 4.069 4.340 -0.001 0.000 0.212 60 L C 2.818 179.562 176.870 -0.209 0.000 1.073 60 L CA 1.470 56.178 54.840 -0.221 0.000 0.753 60 L CB -1.444 40.599 42.059 -0.026 0.000 0.890 60 L HN 0.300 nan 8.230 nan 0.000 0.432 61 A N 0.264 123.021 122.820 -0.106 0.000 1.883 61 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 61 A C 2.123 179.635 177.584 -0.120 0.000 1.186 61 A CA 1.516 53.503 52.037 -0.084 0.000 0.624 61 A CB -0.527 18.451 19.000 -0.036 0.000 0.822 61 A HN 0.392 nan 8.150 nan 0.000 0.444 62 R N -0.776 119.637 120.500 -0.146 0.000 2.541 62 R HA 0.266 4.606 4.340 -0.001 0.000 0.245 62 R C 0.191 176.346 176.300 -0.242 0.000 1.154 62 R CA 0.497 56.504 56.100 -0.154 0.000 1.179 62 R CB -0.270 29.964 30.300 -0.111 0.000 1.189 62 R HN 0.445 nan 8.270 nan 0.000 0.526 63 S N -1.810 113.711 115.700 -0.298 0.000 2.862 63 S HA 0.376 4.845 4.470 -0.001 0.000 0.300 63 S C -1.084 173.380 174.600 -0.226 0.000 1.240 63 S CA -0.110 57.898 58.200 -0.319 0.000 1.025 63 S CB 0.016 62.840 63.200 -0.627 0.000 1.340 63 S HN 0.358 nan 8.310 nan 0.000 0.544 70 D N 1.430 121.965 120.400 0.225 0.000 2.368 70 D HA -0.012 4.627 4.640 -0.001 0.000 0.240 70 D C 1.186 177.604 176.300 0.197 0.000 1.169 70 D CA -0.303 53.774 54.000 0.129 0.000 0.906 70 D CB 0.618 41.437 40.800 0.033 0.000 1.187 70 D HN 0.182 nan 8.370 nan 0.000 0.435 71 F N 0.500 120.452 119.950 0.003 0.000 2.141 71 F HA -0.251 4.275 4.527 -0.001 0.000 0.300 71 F C 2.145 178.077 175.800 0.220 0.000 1.079 71 F CA 1.627 59.715 58.000 0.146 0.000 1.264 71 F CB -0.176 38.911 39.000 0.145 0.000 1.011 71 F HN 0.343 nan 8.300 nan 0.000 0.487 72 R N -0.112 120.439 120.500 0.086 0.000 2.096 72 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 72 R C 2.087 178.348 176.300 -0.065 0.000 1.127 72 R CA 1.681 57.693 56.100 -0.146 0.000 0.968 72 R CB -0.446 29.570 30.300 -0.472 0.000 0.861 72 R HN 0.420 nan 8.270 nan 0.000 0.440 73 E N -0.594 119.603 120.200 -0.006 0.000 2.208 73 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 73 E C 1.702 178.333 176.600 0.051 0.000 0.988 73 E CA 1.121 57.540 56.400 0.032 0.000 0.828 73 E CB 0.092 29.850 29.700 0.097 0.000 0.763 73 E HN 0.248 nan 8.360 nan 0.000 0.478 74 T N 0.796 115.389 114.554 0.066 0.000 2.812 74 T HA -0.096 4.254 4.350 -0.001 0.000 0.264 74 T C 2.021 176.705 174.700 -0.028 0.000 1.042 74 T CA 1.072 63.218 62.100 0.077 0.000 1.140 74 T CB -0.158 68.822 68.868 0.187 0.000 0.870 74 T HN 0.235 nan 8.240 nan 0.000 0.445 75 A N 1.985 124.671 122.820 -0.223 0.000 1.917 75 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 75 A C 2.129 179.583 177.584 -0.218 0.000 1.182 75 A CA 1.893 53.637 52.037 -0.488 0.000 0.633 75 A CB -0.702 17.593 19.000 -1.174 0.000 0.819 75 A HN 0.391 nan 8.150 nan 0.000 0.448 76 D N -0.300 120.036 120.400 -0.106 0.000 2.084 76 D HA -0.113 4.527 4.640 -0.001 0.000 0.194 76 D C 2.101 178.420 176.300 0.032 0.000 0.990 76 D CA 1.675 55.657 54.000 -0.029 0.000 0.826 76 D CB -0.386 40.411 40.800 -0.005 0.000 0.971 76 D HN 0.219 nan 8.370 nan 0.000 0.453 77 V N 1.541 121.497 119.914 0.070 0.000 2.469 77 V HA -0.225 3.894 4.120 -0.001 0.000 0.251 77 V C 2.495 178.665 176.094 0.126 0.000 1.064 77 V CA 1.046 63.435 62.300 0.148 0.000 1.066 77 V CB -0.320 31.626 31.823 0.205 0.000 0.667 77 V HN 0.195 nan 8.190 nan 0.000 0.461 78 I N 0.099 120.720 120.570 0.084 0.000 2.163 78 I HA -0.194 3.975 4.170 -0.001 0.000 0.240 78 I C 2.621 178.916 176.117 0.296 0.000 1.081 78 I CA 1.590 62.972 61.300 0.137 0.000 1.353 78 I CB -0.531 37.574 38.000 0.174 0.000 1.054 78 I HN 0.293 nan 8.210 nan 0.000 0.407 79 A N 0.739 123.638 122.820 0.132 0.000 1.874 79 A HA -0.131 4.189 4.320 -0.001 0.000 0.214 79 A C 2.244 179.870 177.584 0.070 0.000 1.189 79 A CA 1.299 53.349 52.037 0.022 0.000 0.615 79 A CB -0.313 18.619 19.000 -0.114 0.000 0.830 79 A HN 0.288 nan 8.150 nan 0.000 0.443 80 K N -0.845 119.594 120.400 0.065 0.000 2.305 80 K HA 0.144 4.464 4.320 -0.001 0.000 0.199 80 K C 1.400 178.067 176.600 0.111 0.000 1.047 80 K CA 0.982 57.310 56.287 0.069 0.000 0.976 80 K CB 0.225 32.751 32.500 0.044 0.000 0.765 80 K HN 0.323 nan 8.250 nan 0.000 0.474 81 V N -0.069 119.941 119.914 0.161 0.000 2.840 81 V HA 0.092 4.211 4.120 -0.001 0.000 0.234 81 V C 1.974 178.232 176.094 0.273 0.000 1.159 81 V CA 1.102 63.538 62.300 0.226 0.000 1.194 81 V CB -0.070 31.942 31.823 0.316 0.000 0.971 81 V HN 0.185 nan 8.190 nan 0.000 0.494 82 A N 0.143 123.073 122.820 0.183 0.000 1.851 82 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 82 A C 2.027 179.690 177.584 0.131 0.000 1.195 82 A CA 2.078 54.105 52.037 -0.017 0.000 0.622 82 A CB -0.898 17.857 19.000 -0.408 0.000 0.831 82 A HN 0.424 nan 8.150 nan 0.000 0.444 83 F N 0.069 120.034 119.950 0.026 0.000 2.161 83 F HA -0.144 4.382 4.527 -0.001 0.000 0.300 83 F C 2.334 178.157 175.800 0.039 0.000 1.089 83 F CA 2.010 60.028 58.000 0.031 0.000 1.282 83 F CB -0.050 38.948 39.000 -0.003 0.000 1.010 83 F HN 0.208 nan 8.300 nan 0.000 0.485 84 K N 0.037 120.565 120.400 0.214 0.000 2.097 84 K HA -0.189 4.130 4.320 -0.001 0.000 0.205 84 K C 2.195 178.813 176.600 0.031 0.000 1.050 84 K CA 1.085 57.437 56.287 0.108 0.000 0.938 84 K CB -0.141 32.410 32.500 0.085 0.000 0.718 84 K HN 0.259 nan 8.250 nan 0.000 0.442 85 M N -0.329 119.277 119.600 0.010 0.000 2.077 85 M HA -0.178 4.301 4.480 -0.001 0.000 0.261 85 M C 1.423 177.521 176.300 -0.337 0.000 1.070 85 M CA 1.716 56.905 55.300 -0.185 0.000 1.125 85 M CB -0.061 32.382 32.600 -0.261 0.000 1.339 85 M HN 0.132 nan 8.290 nan 0.000 0.409 86 Y N -0.226 120.006 120.300 -0.113 0.000 2.314 86 Y HA 0.039 4.588 4.550 -0.001 0.000 0.294 86 Y C 1.887 177.612 175.900 -0.292 0.000 1.119 86 Y CA 0.901 58.867 58.100 -0.223 0.000 1.179 86 Y CB -0.076 38.218 38.460 -0.276 0.000 1.025 86 Y HN 0.180 nan 8.280 nan 0.000 0.541 87 L N -1.491 119.706 121.223 -0.043 0.000 2.664 87 L HA 0.323 4.662 4.340 -0.001 0.000 0.233 87 L C 1.640 178.510 176.870 -0.001 0.000 1.113 87 L CA 0.610 55.417 54.840 -0.055 0.000 0.896 87 L CB 0.092 42.179 42.059 0.047 0.000 1.163 87 L HN 0.439 nan 8.230 nan 0.000 0.497 88 G N 1.781 110.584 108.800 0.005 0.000 2.184 88 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.264 88 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.264 88 G C 0.406 175.332 174.900 0.043 0.000 0.975 88 G CA 0.776 45.883 45.100 0.012 0.000 0.642 88 G HN 0.472 nan 8.290 nan 0.000 0.536 89 I N -2.621 117.999 120.570 0.084 0.000 2.822 89 I HA 0.847 5.016 4.170 -0.001 0.000 0.312 89 I C -0.200 175.968 176.117 0.086 0.000 1.011 89 I CA -0.957 60.388 61.300 0.075 0.000 1.105 89 I CB 2.291 40.336 38.000 0.075 0.000 1.291 89 I HN -0.095 nan 8.210 nan 0.000 0.474 90 T N 3.669 118.236 114.554 0.022 0.000 3.150 90 T HA 0.426 4.776 4.350 -0.001 0.000 0.383 90 T C -2.353 172.293 174.700 -0.090 0.000 1.313 90 T CA -0.821 61.273 62.100 -0.009 0.000 1.235 90 T CB 0.596 69.467 68.868 0.004 0.000 1.088 90 T HN 0.496 nan 8.240 nan 0.000 0.556 91 P HA 0.188 nan 4.420 nan 0.000 0.269 91 P C -0.344 176.845 177.300 -0.185 0.000 1.217 91 P CA -0.398 62.536 63.100 -0.277 0.000 0.783 91 P CB 0.433 31.780 31.700 -0.589 0.000 0.898 92 S N 0.718 116.331 115.700 -0.145 0.000 2.437 92 S HA 0.505 4.974 4.470 -0.001 0.000 0.305 92 S C -0.014 174.524 174.600 -0.103 0.000 1.109 92 S CA -0.861 57.281 58.200 -0.098 0.000 1.099 92 S CB 0.087 63.250 63.200 -0.062 0.000 1.004 92 S HN 0.224 nan 8.310 nan 0.000 0.475 93 I N 4.167 124.679 120.570 -0.097 0.000 2.471 93 I HA 0.325 4.495 4.170 -0.001 0.000 0.286 93 I C 1.020 177.082 176.117 -0.091 0.000 1.079 93 I CA 0.092 61.310 61.300 -0.137 0.000 1.398 93 I CB 0.440 38.325 38.000 -0.193 0.000 1.403 93 I HN 0.979 nan 8.210 nan 0.000 0.530 94 T N 1.257 115.722 114.554 -0.147 0.000 2.618 94 T HA 0.305 4.655 4.350 -0.001 0.000 0.293 94 T C 0.188 174.808 174.700 -0.134 0.000 1.093 94 T CA -0.881 61.173 62.100 -0.077 0.000 1.061 94 T CB 1.057 69.907 68.868 -0.029 0.000 1.498 94 T HN 0.517 nan 8.240 nan 0.000 0.494 95 N N 0.283 118.978 118.700 -0.009 0.000 2.701 95 N HA -0.144 4.596 4.740 -0.001 0.000 0.252 95 N C -0.984 174.562 175.510 0.060 0.000 1.002 95 N CA 0.627 53.691 53.050 0.023 0.000 0.758 95 N CB -1.267 37.211 38.487 -0.016 0.000 0.937 95 N HN 0.643 nan 8.380 nan 0.000 0.538 96 W N 1.092 122.447 121.300 0.093 0.000 2.231 96 W HA 0.039 4.699 4.660 -0.000 0.000 0.341 96 W C 1.269 177.847 176.519 0.099 0.000 1.298 96 W CA -0.109 57.310 57.345 0.122 0.000 1.266 96 W CB 0.393 29.899 29.460 0.076 0.000 1.172 96 W HN 0.109 nan 8.180 nan 0.000 0.568 97 S N 2.822 118.768 115.700 0.411 0.000 2.584 97 S HA 0.268 4.737 4.470 -0.001 0.000 0.273 97 S C -1.725 173.009 174.600 0.223 0.000 1.311 97 S CA -1.211 57.142 58.200 0.255 0.000 1.034 97 S CB 1.503 64.833 63.200 0.217 0.000 0.939 97 S HN 0.285 nan 8.310 nan 0.000 0.513 98 P HA -0.173 nan 4.420 nan 0.000 0.218 98 P C 1.415 178.766 177.300 0.085 0.000 1.154 98 P CA 2.118 65.275 63.100 0.095 0.000 0.872 98 P CB -0.165 31.576 31.700 0.069 0.000 0.790 99 A N -1.332 121.548 122.820 0.100 0.000 2.168 99 A HA 0.277 4.597 4.320 -0.001 0.000 0.215 99 A C 1.746 179.392 177.584 0.104 0.000 1.152 99 A CA 1.094 53.180 52.037 0.082 0.000 0.716 99 A CB -1.400 17.648 19.000 0.079 0.000 0.794 99 A HN 0.280 nan 8.150 nan 0.000 0.465 100 G N 0.301 109.215 108.800 0.190 0.000 2.160 100 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.251 100 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.251 100 G C 0.258 175.419 174.900 0.435 0.000 1.008 100 G CA 0.781 46.042 45.100 0.268 0.000 0.724 100 G HN 0.864 nan 8.290 nan 0.000 0.514 101 D N -0.353 120.271 120.400 0.373 0.000 2.402 101 D HA 0.200 4.840 4.640 -0.001 0.000 0.216 101 D C 0.419 176.988 176.300 0.447 0.000 1.128 101 D CA 0.304 54.483 54.000 0.299 0.000 0.833 101 D CB 0.413 41.285 40.800 0.120 0.000 0.971 101 D HN 0.597 nan 8.370 nan 0.000 0.503 102 E N -0.229 120.323 120.200 0.588 0.000 2.372 102 E HA 0.515 4.864 4.350 -0.001 0.000 0.279 102 E C -1.185 175.555 176.600 0.233 0.000 0.946 102 E CA -0.950 55.679 56.400 0.382 0.000 0.769 102 E CB 2.201 32.002 29.700 0.169 0.000 1.230 102 E HN 0.130 nan 8.360 nan 0.000 0.442 103 F N -1.757 118.056 119.950 -0.229 0.000 2.773 103 F HA 0.715 5.242 4.527 -0.001 0.000 0.314 103 F C -1.409 174.131 175.800 -0.434 0.000 1.160 103 F CA -0.792 56.819 58.000 -0.647 0.000 0.920 103 F CB 1.386 39.370 39.000 -1.693 0.000 1.323 103 F HN 0.203 nan 8.300 nan 0.000 0.457 104 S N 1.483 117.055 115.700 -0.213 0.000 2.500 104 S HA 0.734 5.203 4.470 -0.001 0.000 0.301 104 S C -1.040 173.503 174.600 -0.095 0.000 1.092 104 S CA -0.719 57.359 58.200 -0.203 0.000 1.030 104 S CB 1.530 64.641 63.200 -0.147 0.000 1.031 104 S HN 0.621 nan 8.310 nan 0.000 0.483 105 L N 3.787 124.916 121.223 -0.156 0.000 2.272 105 L HA 0.505 4.845 4.340 -0.001 0.000 0.289 105 L C -0.807 175.957 176.870 -0.177 0.000 1.032 105 L CA -0.696 54.045 54.840 -0.164 0.000 0.810 105 L CB 0.821 42.741 42.059 -0.232 0.000 1.205 105 L HN 0.437 nan 8.230 nan 0.000 0.422 106 I N 5.402 125.879 120.570 -0.155 0.000 2.312 106 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 106 I C 0.024 176.069 176.117 -0.120 0.000 1.008 106 I CA -0.396 60.838 61.300 -0.111 0.000 1.226 106 I CB 1.280 39.235 38.000 -0.075 0.000 1.371 106 I HN 0.466 nan 8.210 nan 0.000 0.468 107 L N 5.815 126.992 121.223 -0.076 0.000 2.270 107 L HA 0.300 4.640 4.340 -0.001 0.000 0.286 107 L C 1.489 178.351 176.870 -0.014 0.000 1.059 107 L CA -0.118 54.694 54.840 -0.047 0.000 0.839 107 L CB 0.988 43.062 42.059 0.026 0.000 1.221 107 L HN 0.827 nan 8.230 nan 0.000 0.431 108 E N 2.519 122.702 120.200 -0.028 0.000 2.086 108 E HA -0.064 4.285 4.350 -0.001 0.000 0.190 108 E C 0.802 177.395 176.600 -0.012 0.000 0.975 108 E CA 0.948 57.337 56.400 -0.018 0.000 0.813 108 E CB -0.146 29.539 29.700 -0.024 0.000 0.768 108 E HN 0.737 nan 8.360 nan 0.000 0.457 109 N N 0.685 119.381 118.700 -0.007 0.000 2.598 109 N HA 0.141 4.881 4.740 -0.001 0.000 0.309 109 N C -0.706 174.816 175.510 0.019 0.000 1.645 109 N CA -0.388 52.659 53.050 -0.005 0.000 0.936 109 N CB 0.502 38.984 38.487 -0.009 0.000 1.323 109 N HN 0.215 nan 8.380 nan 0.000 0.497 110 N N 2.244 120.969 118.700 0.041 0.000 2.386 110 N HA -0.012 4.728 4.740 -0.001 0.000 0.273 110 N C -1.208 174.345 175.510 0.072 0.000 1.331 110 N CA -1.288 51.813 53.050 0.085 0.000 0.891 110 N CB 0.856 39.416 38.487 0.121 0.000 1.139 110 N HN 0.216 nan 8.380 nan 0.000 0.487 111 P HA -0.155 nan 4.420 nan 0.000 0.222 111 P C 1.286 178.673 177.300 0.145 0.000 1.147 111 P CA 1.009 64.165 63.100 0.094 0.000 0.790 111 P CB 0.299 32.060 31.700 0.101 0.000 0.780 112 L N -0.090 121.231 121.223 0.165 0.000 2.141 112 L HA -0.078 4.261 4.340 -0.001 0.000 0.209 112 L C 2.326 179.373 176.870 0.295 0.000 1.094 112 L CA 1.277 56.248 54.840 0.219 0.000 0.763 112 L CB -0.756 41.349 42.059 0.077 0.000 0.908 112 L HN -0.061 nan 8.230 nan 0.000 0.437 113 V N -5.184 114.825 119.914 0.159 0.000 3.596 113 V HA 0.133 4.253 4.120 -0.001 0.000 0.289 113 V C 0.331 176.393 176.094 -0.053 0.000 1.336 113 V CA -0.336 61.981 62.300 0.028 0.000 1.137 113 V CB -0.593 31.225 31.823 -0.007 0.000 0.966 113 V HN 0.114 nan 8.190 nan 0.000 0.428 114 D N 1.707 122.086 120.400 -0.035 0.000 2.389 114 D HA 0.206 4.845 4.640 -0.001 0.000 0.263 114 D C 0.486 176.715 176.300 -0.118 0.000 1.255 114 D CA 0.648 54.516 54.000 -0.219 0.000 0.914 114 D CB 0.061 40.745 40.800 -0.193 0.000 1.116 114 D HN 0.500 nan 8.370 nan 0.000 0.502 115 F N -0.716 119.227 119.950 -0.012 0.000 2.795 115 F HA -0.277 4.249 4.527 -0.001 0.000 0.297 115 F C 0.142 175.905 175.800 -0.061 0.000 0.699 115 F CA -0.195 57.791 58.000 -0.023 0.000 1.384 115 F CB -1.435 37.565 39.000 -0.000 0.000 1.672 115 F HN 0.155 nan 8.300 nan 0.000 0.345 116 V N 0.878 120.783 119.914 -0.014 0.000 2.472 116 V HA 0.503 4.622 4.120 -0.001 0.000 0.290 116 V C 0.122 176.126 176.094 -0.150 0.000 1.037 116 V CA -0.421 61.784 62.300 -0.160 0.000 0.908 116 V CB 1.922 33.460 31.823 -0.474 0.000 0.985 116 V HN 0.229 nan 8.190 nan 0.000 0.454 117 E N 4.114 124.236 120.200 -0.129 0.000 2.317 117 E HA 0.325 4.674 4.350 -0.001 0.000 0.270 117 E C -1.652 174.910 176.600 -0.063 0.000 0.899 117 E CA -0.831 55.521 56.400 -0.080 0.000 0.814 117 E CB 1.382 31.066 29.700 -0.026 0.000 1.296 117 E HN 0.423 nan 8.360 nan 0.000 0.404 118 L N 5.093 126.281 121.223 -0.057 0.000 2.455 118 L HA 0.282 4.621 4.340 -0.001 0.000 0.272 118 L C -1.968 174.936 176.870 0.057 0.000 1.174 118 L CA -1.519 53.325 54.840 0.007 0.000 0.869 118 L CB -0.488 41.586 42.059 0.026 0.000 1.130 118 L HN 0.562 nan 8.230 nan 0.000 0.474 119 P HA 0.144 nan 4.420 nan 0.000 0.272 119 P C 0.151 177.496 177.300 0.075 0.000 1.223 119 P CA -0.375 62.790 63.100 0.107 0.000 0.784 119 P CB 0.628 32.436 31.700 0.180 0.000 0.923 120 D N 0.308 120.724 120.400 0.027 0.000 2.221 120 D HA -0.175 4.465 4.640 -0.001 0.000 0.204 120 D C 1.304 177.589 176.300 -0.026 0.000 0.982 120 D CA 1.062 55.065 54.000 0.005 0.000 0.857 120 D CB -0.439 40.359 40.800 -0.004 0.000 0.934 120 D HN 0.455 nan 8.370 nan 0.000 0.475 121 N N 0.001 118.651 118.700 -0.083 0.000 2.461 121 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 121 N C 0.154 175.469 175.510 -0.324 0.000 1.134 121 N CA 0.623 53.556 53.050 -0.195 0.000 0.878 121 N CB -0.063 38.273 38.487 -0.253 0.000 0.972 121 N HN 0.306 nan 8.380 nan 0.000 0.456 122 H N 0.054 119.129 119.070 0.008 0.000 2.467 122 H HA 0.328 4.883 4.556 -0.001 0.000 0.275 122 H C 0.691 176.024 175.328 0.008 0.000 1.131 122 H CA -0.310 55.745 56.048 0.012 0.000 0.989 122 H CB 0.625 30.400 29.762 0.023 0.000 1.696 122 H HN 0.170 nan 8.280 nan 0.000 0.574 123 S N 0.849 116.590 115.700 0.068 0.000 2.374 123 S HA -0.181 4.289 4.470 -0.001 0.000 0.227 123 S C 2.293 176.920 174.600 0.044 0.000 1.037 123 S CA 1.242 59.469 58.200 0.045 0.000 1.024 123 S CB 0.112 63.322 63.200 0.017 0.000 0.861 123 S HN 0.573 nan 8.310 nan 0.000 0.456 124 A N 0.476 123.323 122.820 0.045 0.000 2.167 124 A HA 0.270 4.590 4.320 -0.001 0.000 0.214 124 A C 0.823 178.429 177.584 0.038 0.000 1.151 124 A CA -0.011 52.047 52.037 0.034 0.000 0.735 124 A CB -0.348 18.667 19.000 0.024 0.000 0.802 124 A HN 0.383 nan 8.150 nan 0.000 0.467 125 L N 0.874 122.138 121.223 0.069 0.000 2.513 125 L HA 0.177 4.517 4.340 -0.001 0.000 0.272 125 L C -0.072 176.805 176.870 0.012 0.000 1.187 125 L CA 0.555 55.425 54.840 0.049 0.000 0.895 125 L CB 0.138 42.244 42.059 0.079 0.000 1.147 125 L HN 0.305 nan 8.230 nan 0.000 0.483 126 I N 7.056 127.608 120.570 -0.029 0.000 2.325 126 I HA -0.004 4.166 4.170 -0.001 0.000 0.285 126 I C 0.558 176.612 176.117 -0.106 0.000 1.128 126 I CA -0.358 60.882 61.300 -0.100 0.000 1.261 126 I CB -0.322 37.621 38.000 -0.095 0.000 1.529 126 I HN 0.758 nan 8.210 nan 0.000 0.557 127 Y N 3.261 123.470 120.300 -0.152 0.000 2.073 127 Y HA -0.418 4.131 4.550 -0.001 0.000 0.270 127 Y C 2.411 178.331 175.900 0.033 0.000 1.226 127 Y CA 2.375 60.428 58.100 -0.078 0.000 1.117 127 Y CB 0.127 38.550 38.460 -0.062 0.000 0.939 127 Y HN 0.448 nan 8.280 nan 0.000 0.504 128 S N -0.144 115.543 115.700 -0.022 0.000 2.679 128 S HA 0.025 4.494 4.470 -0.001 0.000 0.233 128 S C 1.260 175.867 174.600 0.012 0.000 0.951 128 S CA 0.258 58.453 58.200 -0.008 0.000 0.973 128 S CB -0.828 62.375 63.200 0.005 0.000 0.778 128 S HN 0.533 nan 8.310 nan 0.000 0.477 129 N N 1.529 120.221 118.700 -0.013 0.000 2.348 129 N HA -0.063 4.676 4.740 -0.001 0.000 0.185 129 N C 1.434 177.068 175.510 0.207 0.000 1.019 129 N CA 0.681 53.830 53.050 0.165 0.000 0.880 129 N CB -0.378 38.148 38.487 0.063 0.000 0.965 129 N HN 0.496 nan 8.380 nan 0.000 0.437 130 L N 0.234 121.560 121.223 0.172 0.000 2.129 130 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 130 L C 1.840 178.767 176.870 0.094 0.000 1.087 130 L CA 1.215 56.135 54.840 0.133 0.000 0.757 130 L CB -0.217 41.937 42.059 0.159 0.000 0.896 130 L HN 0.244 nan 8.230 nan 0.000 0.434 131 L N -1.723 119.579 121.223 0.131 0.000 2.042 131 L HA -0.308 4.031 4.340 -0.001 0.000 0.210 131 L C 2.597 179.499 176.870 0.053 0.000 1.076 131 L CA 1.518 56.409 54.840 0.086 0.000 0.749 131 L CB -0.896 41.281 42.059 0.196 0.000 0.893 131 L HN 0.416 nan 8.230 nan 0.000 0.432 132 C N -0.002 119.366 119.300 0.113 0.000 2.425 132 C HA -0.101 4.358 4.460 -0.001 0.000 0.277 132 C C 2.873 177.889 174.990 0.044 0.000 1.280 132 C CA 0.822 59.862 59.018 0.037 0.000 1.744 132 C CB -1.578 26.207 27.740 0.075 0.000 1.989 132 C HN 0.710 nan 8.230 nan 0.000 0.491 133 G N 0.297 109.141 108.800 0.072 0.000 2.394 133 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.214 133 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.214 133 G C 1.670 176.602 174.900 0.053 0.000 1.176 133 G CA 1.154 46.310 45.100 0.095 0.000 0.786 133 G HN 0.381 nan 8.290 nan 0.000 0.533 134 V N 1.124 121.029 119.914 -0.016 0.000 2.287 134 V HA -0.181 3.939 4.120 -0.001 0.000 0.248 134 V C 2.933 178.956 176.094 -0.118 0.000 1.053 134 V CA 1.580 63.816 62.300 -0.107 0.000 1.027 134 V CB -0.537 31.178 31.823 -0.179 0.000 0.646 134 V HN 0.334 nan 8.190 nan 0.000 0.447 135 L N -0.479 120.694 121.223 -0.084 0.000 2.012 135 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 135 L C 2.765 179.631 176.870 -0.006 0.000 1.073 135 L CA 2.173 56.981 54.840 -0.054 0.000 0.748 135 L CB -0.612 41.434 42.059 -0.021 0.000 0.891 135 L HN 0.255 nan 8.230 nan 0.000 0.431 136 R N 0.018 120.536 120.500 0.031 0.000 2.081 136 R HA -0.139 4.201 4.340 -0.001 0.000 0.235 136 R C 2.254 178.611 176.300 0.094 0.000 1.131 136 R CA 1.487 57.634 56.100 0.079 0.000 0.960 136 R CB -0.503 29.866 30.300 0.115 0.000 0.856 136 R HN 0.401 nan 8.270 nan 0.000 0.436 137 G N -0.003 108.822 108.800 0.042 0.000 2.433 137 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.216 137 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.216 137 G C 1.524 176.323 174.900 -0.169 0.000 1.186 137 G CA 0.845 45.814 45.100 -0.219 0.000 0.779 137 G HN 0.487 nan 8.290 nan 0.000 0.543 138 A N 0.505 123.241 122.820 -0.140 0.000 1.883 138 A HA 0.050 4.369 4.320 -0.001 0.000 0.217 138 A C 2.473 180.038 177.584 -0.032 0.000 1.186 138 A CA 1.433 53.405 52.037 -0.107 0.000 0.624 138 A CB -0.466 18.439 19.000 -0.157 0.000 0.822 138 A HN 0.356 nan 8.150 nan 0.000 0.444 139 L N -1.023 120.202 121.223 0.004 0.000 2.093 139 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 139 L C 2.653 179.557 176.870 0.058 0.000 1.085 139 L CA 1.734 56.613 54.840 0.064 0.000 0.755 139 L CB -0.557 41.569 42.059 0.112 0.000 0.904 139 L HN 0.600 nan 8.230 nan 0.000 0.435 140 E N 0.107 120.333 120.200 0.044 0.000 2.160 140 E HA -0.253 4.097 4.350 -0.001 0.000 0.195 140 E C 2.212 178.833 176.600 0.036 0.000 0.991 140 E CA 1.113 57.543 56.400 0.050 0.000 0.810 140 E CB 0.135 29.899 29.700 0.106 0.000 0.742 140 E HN 0.315 nan 8.360 nan 0.000 0.466 141 M N 0.329 119.936 119.600 0.012 0.000 2.460 141 M HA -0.070 4.409 4.480 -0.001 0.000 0.263 141 M C 1.712 178.030 176.300 0.031 0.000 1.071 141 M CA 0.751 56.056 55.300 0.009 0.000 1.096 141 M CB -0.098 32.492 32.600 -0.017 0.000 1.408 141 M HN 0.118 nan 8.290 nan 0.000 0.463 142 V N -1.992 117.951 119.914 0.048 0.000 3.099 142 V HA 0.208 4.328 4.120 -0.001 0.000 0.356 142 V C 0.302 176.441 176.094 0.074 0.000 1.364 142 V CA -0.340 61.998 62.300 0.065 0.000 1.229 142 V CB -0.286 31.589 31.823 0.087 0.000 1.227 142 V HN 0.445 nan 8.190 nan 0.000 0.493 143 Q N -0.923 118.912 119.800 0.058 0.000 2.494 143 Q HA -0.255 4.084 4.340 -0.001 0.000 0.266 143 Q C -0.105 175.934 176.000 0.064 0.000 1.053 143 Q CA 1.692 57.527 55.803 0.054 0.000 1.029 143 Q CB -1.875 26.897 28.738 0.057 0.000 1.423 143 Q HN 0.857 nan 8.270 nan 0.000 0.516 144 M N 0.184 119.824 119.600 0.067 0.000 2.006 144 M HA 0.533 5.012 4.480 -0.001 0.000 0.314 144 M C -0.448 175.816 176.300 -0.060 0.000 0.926 144 M CA -0.312 55.022 55.300 0.056 0.000 0.906 144 M CB 1.059 33.788 32.600 0.216 0.000 1.422 144 M HN 0.202 nan 8.290 nan 0.000 0.397 145 A N 4.281 126.978 122.820 -0.205 0.000 2.451 145 A HA 0.565 4.884 4.320 -0.001 0.000 0.266 145 A C -0.312 177.089 177.584 -0.305 0.000 1.119 145 A CA -0.345 51.566 52.037 -0.210 0.000 0.786 145 A CB -0.019 18.855 19.000 -0.210 0.000 1.061 145 A HN 0.834 nan 8.150 nan 0.000 0.503 146 V N 0.261 120.087 119.914 -0.147 0.000 3.181 146 V HA 0.801 4.920 4.120 -0.001 0.000 0.308 146 V C -0.636 175.418 176.094 -0.068 0.000 1.214 146 V CA -0.846 61.384 62.300 -0.118 0.000 1.053 146 V CB 1.850 33.690 31.823 0.028 0.000 1.069 146 V HN 0.914 nan 8.190 nan 0.000 0.441 147 E N 1.197 121.361 120.200 -0.060 0.000 2.155 147 E HA 0.753 5.103 4.350 -0.001 0.000 0.264 147 E C -0.722 175.843 176.600 -0.058 0.000 0.886 147 E CA -0.722 55.647 56.400 -0.052 0.000 0.752 147 E CB 1.703 31.369 29.700 -0.057 0.000 1.133 147 E HN 1.324 nan 8.360 nan 0.000 0.414 148 A N 5.143 127.929 122.820 -0.055 0.000 2.303 148 A HA 0.633 4.952 4.320 -0.001 0.000 0.320 148 A C -1.020 176.509 177.584 -0.091 0.000 1.192 148 A CA -0.713 51.266 52.037 -0.097 0.000 0.821 148 A CB 0.736 19.684 19.000 -0.087 0.000 1.188 148 A HN 0.674 nan 8.150 nan 0.000 0.492 149 K N 1.361 121.677 120.400 -0.140 0.000 2.551 149 K HA 0.603 4.923 4.320 -0.001 0.000 0.269 149 K C -1.710 174.805 176.600 -0.141 0.000 0.949 149 K CA -0.722 55.521 56.287 -0.074 0.000 0.849 149 K CB 1.034 33.531 32.500 -0.005 0.000 1.411 149 K HN 0.254 nan 8.250 nan 0.000 0.432 150 F N 1.904 121.847 119.950 -0.012 0.000 2.467 150 F HA 0.112 4.638 4.527 -0.001 0.000 0.362 150 F C 1.185 176.978 175.800 -0.013 0.000 1.090 150 F CA -0.086 57.910 58.000 -0.007 0.000 1.202 150 F CB 1.427 40.435 39.000 0.014 0.000 1.113 150 F HN 0.335 nan 8.300 nan 0.000 0.541 151 V N 2.214 122.188 119.914 0.100 0.000 3.431 151 V HA 0.089 4.208 4.120 -0.001 0.000 0.253 151 V C 0.268 176.409 176.094 0.079 0.000 1.184 151 V CA 0.716 63.052 62.300 0.060 0.000 1.104 151 V CB -0.089 31.733 31.823 -0.002 0.000 0.799 151 V HN 0.653 nan 8.190 nan 0.000 0.462 152 Q N 0.011 119.881 119.800 0.117 0.000 2.315 152 Q HA 0.447 4.787 4.340 -0.001 0.000 0.273 152 Q C -1.772 174.319 176.000 0.151 0.000 1.053 152 Q CA -0.414 55.449 55.803 0.101 0.000 0.817 152 Q CB 2.971 31.744 28.738 0.057 0.000 1.326 152 Q HN 0.149 nan 8.270 nan 0.000 0.423 153 D N 0.709 121.164 120.400 0.092 0.000 2.736 153 D HA 0.113 4.753 4.640 -0.001 0.000 0.243 153 D C 0.838 177.153 176.300 0.025 0.000 1.304 153 D CA -0.285 53.753 54.000 0.063 0.000 0.934 153 D CB 1.849 42.650 40.800 0.003 0.000 1.382 153 D HN 0.588 nan 8.370 nan 0.000 0.571 154 T N 1.360 115.927 114.554 0.022 0.000 2.778 154 T HA -0.161 4.189 4.350 -0.001 0.000 0.269 154 T C 2.034 176.724 174.700 -0.017 0.000 1.050 154 T CA 0.808 62.909 62.100 0.002 0.000 1.137 154 T CB -0.274 68.591 68.868 -0.004 0.000 0.860 154 T HN 0.462 nan 8.240 nan 0.000 0.468 155 L N -0.565 120.640 121.223 -0.031 0.000 2.456 155 L HA 0.117 4.456 4.340 -0.001 0.000 0.224 155 L C 2.483 179.336 176.870 -0.027 0.000 1.148 155 L CA 0.844 55.655 54.840 -0.049 0.000 0.825 155 L CB -0.247 41.763 42.059 -0.082 0.000 0.937 155 L HN 0.172 nan 8.230 nan 0.000 0.450 156 K N -0.367 120.026 120.400 -0.013 0.000 2.354 156 K HA 0.226 4.545 4.320 -0.001 0.000 0.194 156 K C 0.994 177.595 176.600 0.002 0.000 1.038 156 K CA 0.655 56.941 56.287 -0.002 0.000 1.052 156 K CB 0.756 33.259 32.500 0.005 0.000 0.861 156 K HN 0.172 nan 8.250 nan 0.000 0.535 157 G N 0.866 109.666 108.800 -0.000 0.000 2.145 157 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.145 157 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.145 157 G C -0.723 174.180 174.900 0.005 0.000 1.017 157 G CA -0.333 44.768 45.100 0.002 0.000 0.682 157 G HN 0.173 nan 8.290 nan 0.000 0.504 158 D N -0.498 119.907 120.400 0.009 0.000 2.340 158 D HA 0.519 5.158 4.640 -0.001 0.000 0.251 158 D C 1.671 177.977 176.300 0.009 0.000 1.080 158 D CA 0.313 54.321 54.000 0.013 0.000 0.971 158 D CB 0.922 41.736 40.800 0.022 0.000 1.137 158 D HN 0.140 nan 8.370 nan 0.000 0.475 159 G N -0.194 108.611 108.800 0.009 0.000 2.440 159 G HA2 0.003 3.963 3.960 -0.001 0.000 0.218 159 G HA3 0.003 3.963 3.960 -0.001 0.000 0.218 159 G C 0.693 175.596 174.900 0.005 0.000 1.154 159 G CA 1.662 46.765 45.100 0.005 0.000 0.767 159 G HN 0.420 nan 8.290 nan 0.000 0.552 160 V N -4.480 115.440 119.914 0.011 0.000 3.065 160 V HA 0.738 4.858 4.120 -0.001 0.000 0.312 160 V C -0.780 175.335 176.094 0.036 0.000 1.412 160 V CA -0.828 61.480 62.300 0.014 0.000 1.039 160 V CB 1.408 33.233 31.823 0.004 0.000 1.077 160 V HN -0.130 nan 8.190 nan 0.000 0.473 161 T N 1.839 116.422 114.554 0.048 0.000 2.770 161 T HA 0.578 4.927 4.350 -0.001 0.000 0.283 161 T C -0.714 174.033 174.700 0.078 0.000 0.988 161 T CA -0.033 62.131 62.100 0.107 0.000 0.957 161 T CB 0.758 69.720 68.868 0.157 0.000 0.930 161 T HN 0.897 nan 8.240 nan 0.000 0.443 162 E N 3.815 124.069 120.200 0.089 0.000 2.199 162 E HA 0.450 4.799 4.350 -0.001 0.000 0.265 162 E C -1.023 175.511 176.600 -0.110 0.000 0.882 162 E CA -0.640 55.750 56.400 -0.017 0.000 0.759 162 E CB 0.984 30.671 29.700 -0.022 0.000 1.148 162 E HN 0.549 nan 8.360 nan 0.000 0.412 163 I N 4.963 125.375 120.570 -0.264 0.000 2.330 163 I HA 0.292 4.461 4.170 -0.001 0.000 0.286 163 I C 0.209 176.120 176.117 -0.343 0.000 1.025 163 I CA -0.566 60.461 61.300 -0.455 0.000 1.197 163 I CB 1.095 38.762 38.000 -0.555 0.000 1.358 163 I HN 0.376 nan 8.210 nan 0.000 0.467 164 R N 7.580 127.908 120.500 -0.286 0.000 2.265 164 R HA 0.515 4.854 4.340 -0.001 0.000 0.314 164 R C -0.907 175.199 176.300 -0.324 0.000 1.053 164 R CA -0.243 55.690 56.100 -0.279 0.000 0.931 164 R CB 0.773 30.970 30.300 -0.170 0.000 1.024 164 R HN 0.585 nan 8.270 nan 0.000 0.457 165 M N 6.192 125.496 119.600 -0.493 0.000 2.085 165 M HA 0.326 4.806 4.480 -0.001 0.000 0.309 165 M C -0.712 175.453 176.300 -0.224 0.000 0.947 165 M CA -0.660 54.379 55.300 -0.437 0.000 0.918 165 M CB 1.886 34.070 32.600 -0.694 0.000 1.504 165 M HN 0.533 nan 8.290 nan 0.000 0.420 166 R N 2.232 122.708 120.500 -0.040 0.000 2.460 166 R HA 0.552 4.891 4.340 -0.001 0.000 0.303 166 R C -1.121 175.186 176.300 0.011 0.000 0.968 166 R CA -0.619 55.512 56.100 0.052 0.000 0.889 166 R CB 1.471 31.772 30.300 0.001 0.000 1.123 166 R HN 0.489 nan 8.270 nan 0.000 0.455 167 F N 4.346 124.087 119.950 -0.349 0.000 2.445 167 F HA 0.258 4.785 4.527 -0.001 0.000 0.359 167 F C 0.570 176.202 175.800 -0.278 0.000 1.101 167 F CA -0.623 57.017 58.000 -0.601 0.000 1.177 167 F CB 0.617 38.815 39.000 -1.336 0.000 1.110 167 F HN 0.592 nan 8.300 nan 0.000 0.522 168 I N 4.820 124.957 120.570 -0.721 0.000 2.385 168 I HA 0.073 4.242 4.170 -0.001 0.000 0.244 168 I C 0.450 176.220 176.117 -0.580 0.000 1.089 168 I CA 0.414 61.433 61.300 -0.469 0.000 1.410 168 I CB -0.085 37.723 38.000 -0.321 0.000 1.117 168 I HN 0.676 nan 8.210 nan 0.000 0.429 169 R N -0.436 119.422 120.500 -1.070 0.000 2.979 169 R HA 0.554 4.894 4.340 -0.001 0.000 0.286 169 R C -0.744 175.280 176.300 -0.459 0.000 0.972 169 R CA -0.880 54.865 56.100 -0.592 0.000 0.828 169 R CB 0.460 30.652 30.300 -0.181 0.000 1.368 169 R HN -0.174 nan 8.270 nan 0.000 0.511 170 R N 1.191 121.687 120.500 -0.007 0.000 2.297 170 R HA 0.581 4.921 4.340 -0.001 0.000 0.308 170 R C 0.171 176.476 176.300 0.008 0.000 1.029 170 R CA -0.550 55.591 56.100 0.067 0.000 0.929 170 R CB 0.024 30.427 30.300 0.171 0.000 1.046 170 R HN 0.501 nan 8.270 nan 0.000 0.461 171 I N 2.533 123.105 120.570 0.002 0.000 2.421 171 I HA 0.072 4.242 4.170 -0.001 0.000 0.291 171 I C 0.183 176.311 176.117 0.018 0.000 1.089 171 I CA 0.319 61.619 61.300 0.000 0.000 1.354 171 I CB 0.940 38.942 38.000 0.002 0.000 1.413 171 I HN 0.697 nan 8.210 nan 0.000 0.513 172 E N 5.840 126.048 120.200 0.013 0.000 2.079 172 E HA 0.478 4.828 4.350 -0.001 0.000 0.252 172 E C -0.294 176.314 176.600 0.013 0.000 0.992 172 E CA -0.119 56.291 56.400 0.018 0.000 0.829 172 E CB 0.605 30.316 29.700 0.018 0.000 1.158 172 E HN 0.828 nan 8.360 nan 0.000 0.435 173 D N 0.000 120.409 120.400 0.015 0.000 6.856 173 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 173 D CA 0.000 nan 54.000 nan 0.000 0.868 173 D CB 0.000 nan 40.800 nan 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683