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 1wy7_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRKKELAIAL SKLKGFKNPK VWLEQYRTPG NAASELLWLA YSLGDIEGKV DATA SEQUENCE VADLGAGTGV LSYGALLLGA KEVICVEVDK EAVDVLIENL GEFKGKFKVF DATA SEQUENCE IGDVSEFNSR VDIVIXNPPF GSQRKHADRP FLLKAFEISD VVYSIHLAKP DATA SEQUENCE EVRRFIEKFS WEHGFVVTHR LTTKIEIPLQ XXXXXKKLER ITVDIYRFSK DATA SEQUENCE VI 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.524 174.700 -0.294 0.000 1.109 3 T CA 0.000 61.978 62.100 -0.203 0.000 1.349 3 T CB 0.000 68.793 68.868 -0.126 0.000 0.612 4 R N 1.204 121.468 120.500 -0.394 0.000 2.339 4 R HA 0.159 4.499 4.340 -0.001 0.000 0.199 4 R C 2.056 177.945 176.300 -0.686 0.000 1.018 4 R CA 0.987 56.828 56.100 -0.432 0.000 1.036 4 R CB -0.114 29.991 30.300 -0.324 0.000 0.899 4 R HN 0.414 nan 8.270 nan 0.000 0.473 5 K N 0.585 120.488 120.400 -0.828 0.000 2.062 5 K HA -0.147 4.172 4.320 -0.001 0.000 0.205 5 K C 1.905 178.301 176.600 -0.340 0.000 1.051 5 K CA 1.260 57.104 56.287 -0.738 0.000 0.941 5 K CB 0.091 32.163 32.500 -0.713 0.000 0.719 5 K HN -0.022 nan 8.250 nan 0.000 0.440 6 K N 0.819 121.067 120.400 -0.254 0.000 2.217 6 K HA -0.118 4.202 4.320 -0.001 0.000 0.202 6 K C 1.549 178.076 176.600 -0.122 0.000 1.051 6 K CA 1.224 57.422 56.287 -0.149 0.000 0.952 6 K CB 0.184 32.615 32.500 -0.116 0.000 0.736 6 K HN 0.176 nan 8.250 nan 0.000 0.453 7 E N 0.401 120.513 120.200 -0.145 0.000 2.072 7 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 7 E C 1.904 178.464 176.600 -0.067 0.000 0.985 7 E CA 0.962 57.304 56.400 -0.096 0.000 0.801 7 E CB -0.042 29.599 29.700 -0.099 0.000 0.750 7 E HN 0.189 nan 8.360 nan 0.000 0.452 8 L N 1.024 122.192 121.223 -0.092 0.000 2.046 8 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 8 L C 2.196 179.061 176.870 -0.008 0.000 1.077 8 L CA 2.024 56.852 54.840 -0.020 0.000 0.747 8 L CB -0.724 41.331 42.059 -0.006 0.000 0.896 8 L HN 0.015 nan 8.230 nan 0.000 0.432 9 A N -0.188 122.608 122.820 -0.039 0.000 1.908 9 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 9 A C 2.291 179.859 177.584 -0.027 0.000 1.181 9 A CA 2.227 54.248 52.037 -0.026 0.000 0.627 9 A CB -0.914 18.063 19.000 -0.039 0.000 0.818 9 A HN 0.524 nan 8.150 nan 0.000 0.445 10 I N -0.334 120.216 120.570 -0.034 0.000 2.179 10 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 10 I C 2.993 179.092 176.117 -0.030 0.000 1.088 10 I CA 1.180 62.461 61.300 -0.032 0.000 1.357 10 I CB -0.372 37.608 38.000 -0.034 0.000 1.051 10 I HN 0.363 nan 8.210 nan 0.000 0.409 11 A N 0.723 123.534 122.820 -0.014 0.000 1.933 11 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 11 A C 2.293 179.843 177.584 -0.058 0.000 1.175 11 A CA 1.374 53.409 52.037 -0.004 0.000 0.628 11 A CB -0.817 18.223 19.000 0.067 0.000 0.814 11 A HN 0.402 nan 8.150 nan 0.000 0.444 12 L N -0.481 120.719 121.223 -0.038 0.000 2.141 12 L HA -0.112 4.228 4.340 -0.001 0.000 0.209 12 L C 2.527 179.332 176.870 -0.108 0.000 1.094 12 L CA 1.259 56.050 54.840 -0.083 0.000 0.763 12 L CB -0.318 41.731 42.059 -0.016 0.000 0.908 12 L HN 0.295 nan 8.230 nan 0.000 0.437 13 S N -0.491 115.166 115.700 -0.071 0.000 2.515 13 S HA -0.094 4.376 4.470 -0.001 0.000 0.231 13 S C 1.750 176.302 174.600 -0.080 0.000 0.987 13 S CA 0.817 58.980 58.200 -0.062 0.000 0.936 13 S CB -0.043 63.134 63.200 -0.039 0.000 0.766 13 S HN 0.355 nan 8.310 nan 0.000 0.528 14 K N 0.637 120.974 120.400 -0.105 0.000 2.432 14 K HA 0.151 4.471 4.320 -0.001 0.000 0.196 14 K C 0.153 176.665 176.600 -0.147 0.000 1.038 14 K CA 0.183 56.404 56.287 -0.108 0.000 0.986 14 K CB -0.063 32.377 32.500 -0.099 0.000 0.782 14 K HN 0.325 nan 8.250 nan 0.000 0.485 15 L N 1.796 122.897 121.223 -0.204 0.000 2.452 15 L HA 0.036 4.376 4.340 -0.001 0.000 0.267 15 L C 0.233 177.005 176.870 -0.162 0.000 1.188 15 L CA -0.414 54.286 54.840 -0.233 0.000 0.821 15 L CB 0.252 42.123 42.059 -0.313 0.000 1.102 15 L HN -0.142 nan 8.230 nan 0.000 0.470 16 K N 1.103 121.411 120.400 -0.154 0.000 2.355 16 K HA 0.293 4.613 4.320 -0.001 0.000 0.270 16 K C 0.341 176.846 176.600 -0.158 0.000 1.003 16 K CA 0.128 56.339 56.287 -0.126 0.000 0.957 16 K CB 0.734 33.167 32.500 -0.112 0.000 0.939 16 K HN 0.671 nan 8.250 nan 0.000 0.482 17 G N 1.081 109.814 108.800 -0.112 0.000 2.568 17 G HA2 0.403 4.363 3.960 -0.001 0.000 0.293 17 G HA3 0.403 4.363 3.960 -0.001 0.000 0.293 17 G C -0.879 173.942 174.900 -0.131 0.000 1.347 17 G CA -0.808 44.225 45.100 -0.112 0.000 1.039 17 G HN 0.402 nan 8.290 nan 0.000 0.523 18 F N 0.144 120.058 119.950 -0.061 0.000 2.529 18 F HA 0.178 4.705 4.527 -0.001 0.000 0.365 18 F C 1.841 177.610 175.800 -0.052 0.000 1.102 18 F CA -0.251 57.709 58.000 -0.067 0.000 1.271 18 F CB 1.397 40.345 39.000 -0.087 0.000 1.120 18 F HN 0.565 nan 8.300 nan 0.000 0.579 19 K N 0.956 121.430 120.400 0.122 0.000 2.002 19 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 19 K C 0.356 176.996 176.600 0.067 0.000 1.048 19 K CA 1.575 57.901 56.287 0.066 0.000 0.930 19 K CB -0.113 32.411 32.500 0.039 0.000 0.714 19 K HN 0.390 nan 8.250 nan 0.000 0.438 20 N N 0.856 119.598 118.700 0.070 0.000 2.707 20 N HA 0.246 4.986 4.740 -0.001 0.000 0.249 20 N C -2.873 172.614 175.510 -0.038 0.000 1.299 20 N CA -1.941 51.124 53.050 0.025 0.000 0.769 20 N CB 0.964 39.467 38.487 0.026 0.000 1.236 20 N HN 0.045 nan 8.380 nan 0.000 0.524 21 P HA -0.001 nan 4.420 nan 0.000 0.260 21 P C -0.756 176.320 177.300 -0.373 0.000 1.172 21 P CA 0.327 63.243 63.100 -0.307 0.000 0.760 21 P CB 0.687 32.211 31.700 -0.293 0.000 0.773 22 K N 2.703 122.734 120.400 -0.614 0.000 2.266 22 K HA 0.186 4.505 4.320 -0.001 0.000 0.274 22 K C 1.308 177.371 176.600 -0.895 0.000 1.090 22 K CA -0.665 54.996 56.287 -1.044 0.000 0.925 22 K CB 0.894 32.447 32.500 -1.579 0.000 1.225 22 K HN 0.132 nan 8.250 nan 0.000 0.458 23 V N 1.798 121.432 119.914 -0.467 0.000 2.469 23 V HA -0.231 3.889 4.120 -0.001 0.000 0.251 23 V C 1.721 177.730 176.094 -0.142 0.000 1.064 23 V CA 1.702 63.872 62.300 -0.216 0.000 1.066 23 V CB -0.644 31.166 31.823 -0.021 0.000 0.667 23 V HN 0.921 nan 8.190 nan 0.000 0.461 24 W N -0.291 120.978 121.300 -0.053 0.000 2.611 24 W HA 0.073 4.732 4.660 -0.001 0.000 0.251 24 W C 1.334 177.827 176.519 -0.044 0.000 1.265 24 W CA 0.473 57.795 57.345 -0.037 0.000 1.295 24 W CB -0.646 28.799 29.460 -0.025 0.000 1.129 24 W HN 0.163 nan 8.180 nan 0.000 0.630 25 L N 1.304 122.224 121.223 -0.504 0.000 2.808 25 L HA 0.216 4.555 4.340 -0.001 0.000 0.246 25 L C 0.563 177.232 176.870 -0.334 0.000 1.153 25 L CA -0.162 54.458 54.840 -0.368 0.000 0.956 25 L CB -0.612 41.142 42.059 -0.509 0.000 1.270 25 L HN -0.015 nan 8.230 nan 0.000 0.528 26 E N 1.338 121.362 120.200 -0.294 0.000 2.210 26 E HA -0.246 4.104 4.350 -0.001 0.000 0.201 26 E C -0.216 176.136 176.600 -0.414 0.000 1.339 26 E CA 0.297 56.551 56.400 -0.244 0.000 0.699 26 E CB -1.018 28.556 29.700 -0.210 0.000 1.126 26 E HN 0.569 nan 8.360 nan 0.000 0.355 27 Q N 0.979 120.435 119.800 -0.573 0.000 2.441 27 Q HA 0.301 4.641 4.340 -0.001 0.000 0.234 27 Q C -0.608 174.842 176.000 -0.917 0.000 1.078 27 Q CA -0.108 55.070 55.803 -1.042 0.000 0.907 27 Q CB 0.156 27.991 28.738 -1.505 0.000 1.269 27 Q HN 0.328 nan 8.270 nan 0.000 0.502 28 Y N -0.845 119.177 120.300 -0.463 0.000 2.470 28 Y HA 0.468 5.018 4.550 -0.000 0.000 0.341 28 Y C -0.594 175.425 175.900 0.198 0.000 1.021 28 Y CA -1.806 56.233 58.100 -0.103 0.000 1.025 28 Y CB 0.810 39.206 38.460 -0.107 0.000 1.266 28 Y HN 0.407 nan 8.280 nan 0.000 0.448 29 R N 0.953 121.686 120.500 0.388 0.000 2.623 29 R HA 0.310 4.650 4.340 -0.001 0.000 0.271 29 R C -0.759 175.637 176.300 0.160 0.000 1.043 29 R CA -0.206 56.009 56.100 0.192 0.000 1.083 29 R CB 0.133 30.485 30.300 0.088 0.000 0.974 29 R HN 0.719 nan 8.270 nan 0.000 0.436 30 T N 5.437 120.018 114.554 0.045 0.000 2.817 30 T HA 0.119 4.469 4.350 -0.001 0.000 0.295 30 T C -2.098 172.666 174.700 0.108 0.000 0.958 30 T CA -0.689 61.470 62.100 0.097 0.000 1.157 30 T CB 0.585 69.469 68.868 0.026 0.000 0.898 30 T HN 0.513 nan 8.240 nan 0.000 0.536 31 P HA 0.087 nan 4.420 nan 0.000 0.266 31 P C 1.264 178.595 177.300 0.052 0.000 1.195 31 P CA -0.021 63.130 63.100 0.085 0.000 0.768 31 P CB 0.390 32.138 31.700 0.080 0.000 0.838 32 G N 3.544 112.359 108.800 0.026 0.000 2.469 32 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.220 32 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.220 32 G C 1.332 176.242 174.900 0.016 0.000 1.136 32 G CA 0.833 45.940 45.100 0.012 0.000 0.759 32 G HN 0.649 nan 8.290 nan 0.000 0.562 33 N N 1.866 120.575 118.700 0.016 0.000 2.080 33 N HA -0.033 4.707 4.740 -0.001 0.000 0.189 33 N C 2.387 177.916 175.510 0.033 0.000 1.036 33 N CA 1.871 54.928 53.050 0.013 0.000 0.846 33 N CB -0.973 37.519 38.487 0.007 0.000 1.015 33 N HN 0.298 nan 8.380 nan 0.000 0.423 34 A N 1.300 124.150 122.820 0.049 0.000 1.877 34 A HA 0.155 4.474 4.320 -0.001 0.000 0.216 34 A C 2.585 180.213 177.584 0.073 0.000 1.186 34 A CA 2.350 54.429 52.037 0.069 0.000 0.620 34 A CB -1.180 17.875 19.000 0.092 0.000 0.822 34 A HN 0.565 nan 8.150 nan 0.000 0.443 35 A N -0.684 122.175 122.820 0.065 0.000 1.883 35 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 35 A C 2.503 180.127 177.584 0.066 0.000 1.186 35 A CA 2.390 54.462 52.037 0.058 0.000 0.624 35 A CB -1.095 17.931 19.000 0.043 0.000 0.822 35 A HN 0.607 nan 8.150 nan 0.000 0.444 36 S N -0.858 114.879 115.700 0.062 0.000 2.359 36 S HA -0.195 4.275 4.470 -0.001 0.000 0.224 36 S C 2.009 176.687 174.600 0.130 0.000 1.035 36 S CA 1.646 59.893 58.200 0.078 0.000 1.018 36 S CB -0.395 62.814 63.200 0.016 0.000 0.876 36 S HN 0.570 nan 8.310 nan 0.000 0.448 37 E N 1.002 121.262 120.200 0.101 0.000 2.031 37 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 37 E C 2.188 178.871 176.600 0.138 0.000 0.994 37 E CA 1.186 57.662 56.400 0.126 0.000 0.800 37 E CB -0.763 28.990 29.700 0.088 0.000 0.752 37 E HN 0.571 nan 8.360 nan 0.000 0.447 38 L N 0.664 121.949 121.223 0.103 0.000 2.012 38 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 38 L C 2.492 179.345 176.870 -0.028 0.000 1.073 38 L CA 1.166 56.050 54.840 0.074 0.000 0.748 38 L CB -0.202 41.908 42.059 0.086 0.000 0.891 38 L HN 0.098 nan 8.230 nan 0.000 0.431 39 L N -1.536 119.693 121.223 0.011 0.000 2.056 39 L HA -0.261 4.079 4.340 -0.001 0.000 0.207 39 L C 2.469 179.348 176.870 0.014 0.000 1.078 39 L CA 1.531 56.355 54.840 -0.026 0.000 0.749 39 L CB -0.733 41.351 42.059 0.042 0.000 0.901 39 L HN 0.549 nan 8.230 nan 0.000 0.433 40 W N 0.540 121.819 121.300 -0.035 0.000 2.358 40 W HA -0.251 4.408 4.660 -0.000 0.000 0.303 40 W C 2.392 178.938 176.519 0.045 0.000 1.208 40 W CA 1.435 58.789 57.345 0.016 0.000 1.274 40 W CB -0.031 29.431 29.460 0.002 0.000 1.138 40 W HN 0.185 nan 8.180 nan 0.000 0.515 41 L N 1.870 123.133 121.223 0.068 0.000 1.989 41 L HA -0.157 4.182 4.340 -0.001 0.000 0.211 41 L C 2.534 179.323 176.870 -0.135 0.000 1.071 41 L CA 3.216 58.050 54.840 -0.009 0.000 0.749 41 L CB -1.308 40.786 42.059 0.059 0.000 0.890 41 L HN -0.077 nan 8.230 nan 0.000 0.431 42 A N -1.454 121.178 122.820 -0.313 0.000 1.902 42 A HA -0.294 4.026 4.320 -0.001 0.000 0.217 42 A C 2.326 179.749 177.584 -0.269 0.000 1.181 42 A CA 1.899 53.633 52.037 -0.505 0.000 0.623 42 A CB -1.295 17.063 19.000 -1.070 0.000 0.818 42 A HN 0.704 nan 8.150 nan 0.000 0.443 43 Y N 1.810 121.869 120.300 -0.400 0.000 2.145 43 Y HA -0.234 4.315 4.550 -0.000 0.000 0.286 43 Y C 2.841 178.495 175.900 -0.410 0.000 1.145 43 Y CA 2.200 60.042 58.100 -0.429 0.000 1.148 43 Y CB -0.368 37.712 38.460 -0.632 0.000 0.981 43 Y HN 0.421 nan 8.280 nan 0.000 0.507 44 S N -0.142 115.316 115.700 -0.402 0.000 2.442 44 S HA -0.160 4.309 4.470 -0.001 0.000 0.236 44 S C 1.557 176.008 174.600 -0.248 0.000 1.007 44 S CA 1.494 59.493 58.200 -0.335 0.000 0.965 44 S CB -0.865 62.221 63.200 -0.189 0.000 0.773 44 S HN 0.530 nan 8.310 nan 0.000 0.504 45 L N 0.854 121.956 121.223 -0.200 0.000 2.607 45 L HA 0.372 4.712 4.340 -0.001 0.000 0.228 45 L C 1.665 178.463 176.870 -0.120 0.000 1.123 45 L CA 0.248 55.022 54.840 -0.110 0.000 0.890 45 L CB -0.418 41.619 42.059 -0.037 0.000 1.103 45 L HN 0.563 nan 8.230 nan 0.000 0.468 46 G N 0.124 108.783 108.800 -0.235 0.000 2.147 46 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.244 46 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.244 46 G C 0.192 175.019 174.900 -0.121 0.000 1.005 46 G CA 0.194 45.165 45.100 -0.216 0.000 0.713 46 G HN 0.342 nan 8.290 nan 0.000 0.515 47 D N -0.475 119.871 120.400 -0.091 0.000 2.427 47 D HA 0.432 5.072 4.640 -0.001 0.000 0.224 47 D C 1.850 178.129 176.300 -0.035 0.000 1.157 47 D CA 0.046 54.052 54.000 0.010 0.000 0.828 47 D CB 0.315 41.229 40.800 0.190 0.000 0.974 47 D HN 0.545 nan 8.370 nan 0.000 0.498 48 I N -0.773 119.745 120.570 -0.086 0.000 3.814 48 I HA 0.041 4.211 4.170 -0.001 0.000 0.264 48 I C 0.712 176.812 176.117 -0.029 0.000 1.145 48 I CA -0.248 61.023 61.300 -0.050 0.000 1.375 48 I CB 0.865 38.853 38.000 -0.020 0.000 1.638 48 I HN -0.228 nan 8.210 nan 0.000 0.432 49 E N 1.761 121.934 120.200 -0.045 0.000 2.493 49 E HA 0.124 4.474 4.350 -0.001 0.000 0.255 49 E C 0.892 177.477 176.600 -0.024 0.000 0.999 49 E CA 0.993 57.382 56.400 -0.019 0.000 0.934 49 E CB 0.240 29.913 29.700 -0.044 0.000 0.940 49 E HN 0.509 nan 8.360 nan 0.000 0.473 50 G N 3.870 112.668 108.800 -0.004 0.000 2.168 50 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.263 50 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.263 50 G C -0.001 174.902 174.900 0.004 0.000 0.977 50 G CA 0.321 45.422 45.100 0.000 0.000 0.659 50 G HN 0.429 nan 8.290 nan 0.000 0.533 51 K N -0.046 120.356 120.400 0.004 0.000 2.095 51 K HA 0.615 4.934 4.320 -0.001 0.000 0.252 51 K C 0.242 176.858 176.600 0.027 0.000 0.977 51 K CA -0.791 55.507 56.287 0.018 0.000 0.900 51 K CB 2.144 34.657 32.500 0.023 0.000 1.060 51 K HN 0.063 nan 8.250 nan 0.000 0.449 52 V N 2.663 122.602 119.914 0.042 0.000 2.368 52 V HA 0.139 4.259 4.120 -0.001 0.000 0.266 52 V C -0.048 176.086 176.094 0.067 0.000 1.045 52 V CA -0.666 61.666 62.300 0.053 0.000 0.899 52 V CB 1.057 32.916 31.823 0.059 0.000 1.006 52 V HN 0.350 nan 8.190 nan 0.000 0.470 53 V N 4.412 124.361 119.914 0.058 0.000 2.483 53 V HA 0.780 4.900 4.120 -0.001 0.000 0.295 53 V C 0.396 176.530 176.094 0.067 0.000 1.035 53 V CA -0.589 61.749 62.300 0.062 0.000 0.896 53 V CB 1.808 33.647 31.823 0.027 0.000 0.986 53 V HN 0.907 nan 8.190 nan 0.000 0.447 54 A N 2.659 125.525 122.820 0.078 0.000 2.288 54 A HA 0.659 4.978 4.320 -0.001 0.000 0.320 54 A C -0.643 176.943 177.584 0.003 0.000 1.217 54 A CA -0.404 51.655 52.037 0.037 0.000 0.840 54 A CB 0.821 19.879 19.000 0.096 0.000 1.179 54 A HN 0.778 nan 8.150 nan 0.000 0.504 55 D N 3.027 123.399 120.400 -0.046 0.000 2.454 55 D HA 0.418 5.057 4.640 -0.001 0.000 0.225 55 D C -0.971 175.299 176.300 -0.050 0.000 1.081 55 D CA -0.253 53.729 54.000 -0.030 0.000 0.864 55 D CB 0.492 41.269 40.800 -0.039 0.000 1.040 55 D HN 0.180 nan 8.370 nan 0.000 0.517 56 L N 3.062 124.287 121.223 0.003 0.000 2.319 56 L HA 0.444 4.784 4.340 -0.001 0.000 0.280 56 L C 1.558 178.540 176.870 0.187 0.000 1.099 56 L CA 0.169 55.055 54.840 0.076 0.000 0.828 56 L CB 0.771 42.932 42.059 0.171 0.000 1.150 56 L HN 0.705 nan 8.230 nan 0.000 0.442 57 G N 2.963 111.899 108.800 0.228 0.000 2.256 57 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.272 57 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.272 57 G C 1.071 175.984 174.900 0.021 0.000 1.076 57 G CA 0.508 45.716 45.100 0.180 0.000 0.882 57 G HN 1.013 nan 8.290 nan 0.000 0.497 58 A N -0.550 122.273 122.820 0.005 0.000 2.032 58 A HA 0.342 4.661 4.320 -0.001 0.000 0.221 58 A C 3.232 180.772 177.584 -0.073 0.000 1.165 58 A CA 2.341 54.351 52.037 -0.044 0.000 0.645 58 A CB -0.680 18.288 19.000 -0.054 0.000 0.807 58 A HN 2.731 nan 8.150 nan 0.000 0.453 59 G N -1.150 107.632 108.800 -0.029 0.000 2.665 59 G HA2 -0.482 3.477 3.960 -0.001 0.000 0.326 59 G HA3 -0.482 3.477 3.960 -0.001 0.000 0.326 59 G C 1.314 176.018 174.900 -0.327 0.000 1.231 59 G CA 2.351 47.420 45.100 -0.052 0.000 0.992 59 G HN 1.483 nan 8.290 nan 0.000 0.549 60 T N -1.017 113.185 114.554 -0.587 0.000 3.113 60 T HA 0.417 4.767 4.350 -0.001 0.000 0.256 60 T C 2.335 176.853 174.700 -0.304 0.000 1.131 60 T CA 1.579 63.352 62.100 -0.545 0.000 1.074 60 T CB 0.090 68.568 68.868 -0.651 0.000 0.944 60 T HN 2.748 nan 8.240 nan 0.000 0.516 61 G N 0.373 109.037 108.800 -0.226 0.000 2.132 61 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.234 61 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.234 61 G C 0.772 175.616 174.900 -0.094 0.000 0.989 61 G CA 0.085 45.091 45.100 -0.156 0.000 0.676 61 G HN 0.471 nan 8.290 nan 0.000 0.522 62 V N 0.563 120.414 119.914 -0.106 0.000 2.287 62 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 62 V C 2.929 179.023 176.094 0.000 0.000 1.053 62 V CA 2.466 64.731 62.300 -0.058 0.000 1.027 62 V CB -0.537 31.247 31.823 -0.064 0.000 0.646 62 V HN 0.507 nan 8.190 nan 0.000 0.447 63 L N -0.393 120.816 121.223 -0.023 0.000 2.093 63 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 63 L C 2.620 179.471 176.870 -0.031 0.000 1.085 63 L CA 1.536 56.367 54.840 -0.015 0.000 0.755 63 L CB -0.604 41.443 42.059 -0.020 0.000 0.904 63 L HN 0.305 nan 8.230 nan 0.000 0.435 64 S N -1.038 114.632 115.700 -0.051 0.000 2.356 64 S HA -0.227 4.243 4.470 -0.001 0.000 0.223 64 S C 1.871 176.390 174.600 -0.136 0.000 1.032 64 S CA 1.187 59.330 58.200 -0.095 0.000 1.005 64 S CB -0.414 62.711 63.200 -0.124 0.000 0.867 64 S HN 0.378 nan 8.310 nan 0.000 0.449 65 Y N 2.402 122.586 120.300 -0.193 0.000 2.128 65 Y HA -0.117 4.432 4.550 -0.000 0.000 0.284 65 Y C 2.445 178.227 175.900 -0.197 0.000 1.154 65 Y CA 1.436 59.423 58.100 -0.187 0.000 1.149 65 Y CB -0.993 37.428 38.460 -0.064 0.000 0.976 65 Y HN 0.234 nan 8.280 nan 0.000 0.505 66 G N -0.332 108.527 108.800 0.098 0.000 2.440 66 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 66 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 66 G C 1.822 176.659 174.900 -0.105 0.000 1.154 66 G CA 1.089 46.213 45.100 0.039 0.000 0.767 66 G HN 0.615 nan 8.290 nan 0.000 0.552 67 A N 0.554 123.292 122.820 -0.136 0.000 1.877 67 A HA 0.050 4.370 4.320 -0.001 0.000 0.216 67 A C 2.375 179.807 177.584 -0.254 0.000 1.186 67 A CA 1.414 53.360 52.037 -0.152 0.000 0.620 67 A CB -0.431 18.497 19.000 -0.120 0.000 0.822 67 A HN 0.282 nan 8.150 nan 0.000 0.443 68 L N -0.464 120.477 121.223 -0.469 0.000 2.017 68 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 68 L C 2.486 178.938 176.870 -0.697 0.000 1.073 68 L CA 1.345 55.722 54.840 -0.771 0.000 0.745 68 L CB -1.336 39.745 42.059 -1.630 0.000 0.894 68 L HN 0.368 nan 8.230 nan 0.000 0.432 69 L N -0.612 120.223 121.223 -0.647 0.000 2.079 69 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 69 L C 1.976 178.791 176.870 -0.092 0.000 1.081 69 L CA 1.532 56.249 54.840 -0.204 0.000 0.752 69 L CB -0.504 41.492 42.059 -0.104 0.000 0.896 69 L HN 0.229 nan 8.230 nan 0.000 0.433 70 L N -0.217 120.932 121.223 -0.124 0.000 2.627 70 L HA 0.237 4.577 4.340 -0.001 0.000 0.232 70 L C 1.376 178.253 176.870 0.012 0.000 1.150 70 L CA 0.917 55.700 54.840 -0.094 0.000 0.917 70 L CB -0.545 41.437 42.059 -0.128 0.000 1.104 70 L HN 0.447 nan 8.230 nan 0.000 0.445 71 G N -1.360 107.425 108.800 -0.025 0.000 2.134 71 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.209 71 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.209 71 G C 0.505 175.399 174.900 -0.010 0.000 0.993 71 G CA -0.103 45.004 45.100 0.013 0.000 0.669 71 G HN 0.613 nan 8.290 nan 0.000 0.519 72 A N 0.046 122.830 122.820 -0.059 0.000 2.511 72 A HA 0.610 4.930 4.320 -0.001 0.000 0.242 72 A C 1.403 178.970 177.584 -0.028 0.000 1.069 72 A CA 1.364 53.373 52.037 -0.047 0.000 0.763 72 A CB 0.406 19.359 19.000 -0.078 0.000 1.001 72 A HN 0.645 nan 8.150 nan 0.000 0.498 73 K N 0.922 121.321 120.400 -0.002 0.000 2.057 73 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 73 K C 0.517 177.129 176.600 0.020 0.000 1.049 73 K CA 1.875 58.170 56.287 0.013 0.000 0.931 73 K CB -0.016 32.496 32.500 0.018 0.000 0.714 73 K HN 0.926 nan 8.250 nan 0.000 0.440 74 E N -1.576 118.637 120.200 0.021 0.000 2.401 74 E HA 0.346 4.696 4.350 -0.001 0.000 0.280 74 E C -1.567 175.059 176.600 0.044 0.000 1.039 74 E CA -1.152 55.273 56.400 0.041 0.000 0.814 74 E CB 1.883 31.614 29.700 0.053 0.000 1.275 74 E HN -0.129 nan 8.360 nan 0.000 0.448 75 V N 2.258 122.216 119.914 0.073 0.000 2.656 75 V HA 0.467 4.587 4.120 -0.001 0.000 0.307 75 V C -0.457 175.706 176.094 0.116 0.000 1.051 75 V CA -0.718 61.621 62.300 0.066 0.000 0.893 75 V CB 1.699 33.532 31.823 0.015 0.000 0.999 75 V HN 0.653 nan 8.190 nan 0.000 0.426 76 I N 3.242 123.862 120.570 0.085 0.000 2.354 76 I HA 0.336 4.505 4.170 -0.001 0.000 0.286 76 I C -0.415 175.690 176.117 -0.021 0.000 1.007 76 I CA -0.194 61.157 61.300 0.085 0.000 1.167 76 I CB 1.218 39.306 38.000 0.146 0.000 1.320 76 I HN 0.530 nan 8.210 nan 0.000 0.458 77 C N 6.587 125.907 119.300 0.032 0.000 2.373 77 C HA 0.369 4.829 4.460 -0.001 0.000 0.354 77 C C 0.606 175.568 174.990 -0.047 0.000 1.249 77 C CA -0.672 58.336 59.018 -0.017 0.000 1.784 77 C CB -0.209 27.544 27.740 0.022 0.000 2.408 77 C HN 0.426 nan 8.230 nan 0.000 0.542 78 V N 4.011 123.845 119.914 -0.134 0.000 2.347 78 V HA 0.574 4.694 4.120 -0.001 0.000 0.280 78 V C -0.230 175.871 176.094 0.013 0.000 1.021 78 V CA 0.063 62.301 62.300 -0.103 0.000 0.847 78 V CB 1.314 32.900 31.823 -0.394 0.000 0.990 78 V HN 0.879 nan 8.190 nan 0.000 0.444 79 E N 3.527 123.768 120.200 0.068 0.000 2.304 79 E HA 0.354 4.703 4.350 -0.001 0.000 0.277 79 E C -0.320 176.313 176.600 0.054 0.000 0.898 79 E CA -0.511 55.927 56.400 0.062 0.000 0.764 79 E CB 2.203 31.924 29.700 0.034 0.000 1.216 79 E HN 0.176 nan 8.360 nan 0.000 0.419 80 V N 2.889 122.843 119.914 0.065 0.000 2.871 80 V HA 0.085 4.205 4.120 -0.001 0.000 0.256 80 V C -0.068 176.046 176.094 0.033 0.000 1.082 80 V CA 1.495 63.824 62.300 0.047 0.000 1.105 80 V CB 0.030 31.895 31.823 0.070 0.000 0.713 80 V HN 0.675 nan 8.190 nan 0.000 0.473 81 D N -0.214 120.209 120.400 0.039 0.000 2.373 81 D HA 0.184 4.824 4.640 -0.001 0.000 0.227 81 D C 1.052 177.370 176.300 0.030 0.000 1.091 81 D CA -0.251 53.771 54.000 0.037 0.000 0.840 81 D CB 1.792 42.613 40.800 0.035 0.000 1.060 81 D HN 0.081 nan 8.370 nan 0.000 0.502 82 K N 3.157 123.569 120.400 0.021 0.000 2.074 82 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 82 K C 1.269 177.880 176.600 0.019 0.000 1.048 82 K CA 1.728 58.023 56.287 0.013 0.000 0.926 82 K CB -0.001 32.505 32.500 0.010 0.000 0.713 82 K HN 0.501 nan 8.250 nan 0.000 0.444 83 E N -0.762 119.456 120.200 0.031 0.000 2.209 83 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 83 E C 1.772 178.390 176.600 0.031 0.000 0.993 83 E CA 1.019 57.440 56.400 0.034 0.000 0.819 83 E CB -0.129 29.600 29.700 0.048 0.000 0.745 83 E HN 0.506 nan 8.360 nan 0.000 0.477 84 A N 0.422 123.269 122.820 0.046 0.000 1.930 84 A HA -0.065 4.255 4.320 -0.001 0.000 0.215 84 A C 2.378 179.920 177.584 -0.070 0.000 1.176 84 A CA 0.575 52.614 52.037 0.004 0.000 0.632 84 A CB -0.230 18.840 19.000 0.118 0.000 0.819 84 A HN 0.105 nan 8.150 nan 0.000 0.445 85 V N 0.983 120.882 119.914 -0.025 0.000 2.490 85 V HA -0.245 3.875 4.120 -0.001 0.000 0.250 85 V C 2.028 178.109 176.094 -0.021 0.000 1.061 85 V CA 2.145 64.432 62.300 -0.022 0.000 1.064 85 V CB -0.829 30.999 31.823 0.008 0.000 0.670 85 V HN 0.495 nan 8.190 nan 0.000 0.461 86 D N 0.342 120.732 120.400 -0.017 0.000 2.104 86 D HA -0.147 4.493 4.640 -0.001 0.000 0.194 86 D C 2.177 178.455 176.300 -0.037 0.000 0.994 86 D CA 1.487 55.480 54.000 -0.011 0.000 0.830 86 D CB -0.314 40.483 40.800 -0.006 0.000 0.959 86 D HN 0.378 nan 8.370 nan 0.000 0.452 87 V N 1.852 121.718 119.914 -0.080 0.000 2.358 87 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 87 V C 2.442 178.452 176.094 -0.140 0.000 1.047 87 V CA 0.786 63.011 62.300 -0.124 0.000 1.035 87 V CB -0.414 31.283 31.823 -0.210 0.000 0.658 87 V HN 0.211 nan 8.190 nan 0.000 0.452 88 L N 0.452 121.583 121.223 -0.154 0.000 1.989 88 L HA -0.176 4.164 4.340 -0.001 0.000 0.211 88 L C 2.447 179.222 176.870 -0.158 0.000 1.071 88 L CA 2.354 57.091 54.840 -0.172 0.000 0.749 88 L CB -0.978 40.991 42.059 -0.151 0.000 0.890 88 L HN 0.204 nan 8.230 nan 0.000 0.431 89 I N 0.174 120.711 120.570 -0.055 0.000 2.264 89 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 89 I C 2.597 178.744 176.117 0.050 0.000 1.111 89 I CA 1.378 62.714 61.300 0.060 0.000 1.382 89 I CB -1.184 36.905 38.000 0.147 0.000 1.060 89 I HN 0.461 nan 8.210 nan 0.000 0.418 90 E N 1.034 121.237 120.200 0.005 0.000 2.047 90 E HA -0.210 4.140 4.350 -0.001 0.000 0.191 90 E C 1.934 178.532 176.600 -0.003 0.000 0.987 90 E CA 1.059 57.463 56.400 0.006 0.000 0.799 90 E CB 0.117 29.805 29.700 -0.020 0.000 0.752 90 E HN 0.416 nan 8.360 nan 0.000 0.449 91 N N 0.438 119.108 118.700 -0.049 0.000 2.166 91 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 91 N C 1.427 177.005 175.510 0.113 0.000 1.019 91 N CA 0.851 53.875 53.050 -0.043 0.000 0.856 91 N CB -0.047 38.362 38.487 -0.130 0.000 0.993 91 N HN 0.250 nan 8.380 nan 0.000 0.426 92 L N 0.186 121.426 121.223 0.030 0.000 2.653 92 L HA 0.214 4.554 4.340 -0.001 0.000 0.232 92 L C 1.970 178.973 176.870 0.221 0.000 1.169 92 L CA -0.264 54.627 54.840 0.086 0.000 0.951 92 L CB -0.373 41.325 42.059 -0.602 0.000 1.181 92 L HN 0.085 nan 8.230 nan 0.000 0.460 93 G N 0.859 109.762 108.800 0.173 0.000 2.503 93 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.221 93 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.221 93 G C 1.282 176.240 174.900 0.096 0.000 1.131 93 G CA 0.658 45.854 45.100 0.160 0.000 0.756 93 G HN 0.508 nan 8.290 nan 0.000 0.572 94 E N -0.607 119.577 120.200 -0.026 0.000 2.478 94 E HA 0.065 4.415 4.350 -0.001 0.000 0.198 94 E C 0.658 176.988 176.600 -0.450 0.000 1.046 94 E CA 0.223 56.449 56.400 -0.289 0.000 0.870 94 E CB -0.070 29.328 29.700 -0.502 0.000 0.818 94 E HN 0.602 nan 8.360 nan 0.000 0.527 95 F N 0.885 120.901 119.950 0.110 0.000 2.772 95 F HA 0.242 4.768 4.527 -0.001 0.000 0.302 95 F C 0.310 176.245 175.800 0.225 0.000 1.136 95 F CA -0.841 57.235 58.000 0.126 0.000 1.322 95 F CB 0.355 39.406 39.000 0.085 0.000 0.967 95 F HN -0.330 nan 8.300 nan 0.000 0.513 96 K N 0.477 121.044 120.400 0.278 0.000 2.543 96 K HA 0.169 4.489 4.320 -0.001 0.000 0.279 96 K C 1.316 177.927 176.600 0.019 0.000 1.001 96 K CA 1.528 57.896 56.287 0.135 0.000 1.088 96 K CB 0.010 32.551 32.500 0.068 0.000 0.863 96 K HN 0.500 nan 8.250 nan 0.000 0.488 97 G N 2.773 111.479 108.800 -0.157 0.000 2.205 97 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.261 97 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.261 97 G C 0.611 175.470 174.900 -0.068 0.000 0.980 97 G CA 0.635 45.659 45.100 -0.126 0.000 0.632 97 G HN 0.641 nan 8.290 nan 0.000 0.533 98 K N -0.566 119.848 120.400 0.023 0.000 2.358 98 K HA 0.408 4.727 4.320 -0.001 0.000 0.200 98 K C 0.311 177.005 176.600 0.157 0.000 1.030 98 K CA 0.337 56.688 56.287 0.105 0.000 1.097 98 K CB 0.367 32.979 32.500 0.187 0.000 0.862 98 K HN 0.604 nan 8.250 nan 0.000 0.534 99 F N -0.574 119.403 119.950 0.046 0.000 2.588 99 F HA 0.600 5.127 4.527 -0.000 0.000 0.314 99 F C -1.021 174.806 175.800 0.045 0.000 1.069 99 F CA -1.278 56.742 58.000 0.032 0.000 0.931 99 F CB 1.306 40.322 39.000 0.026 0.000 1.260 99 F HN -0.417 nan 8.300 nan 0.000 0.465 100 K N 1.918 122.451 120.400 0.222 0.000 2.328 100 K HA 0.785 5.105 4.320 -0.001 0.000 0.246 100 K C -1.728 175.022 176.600 0.251 0.000 0.955 100 K CA -1.252 55.118 56.287 0.139 0.000 0.817 100 K CB 2.971 35.542 32.500 0.118 0.000 1.208 100 K HN 0.561 nan 8.250 nan 0.000 0.432 101 V N 2.480 122.517 119.914 0.206 0.000 2.487 101 V HA 0.379 4.498 4.120 -0.001 0.000 0.298 101 V C -1.278 174.929 176.094 0.189 0.000 1.028 101 V CA -0.806 61.610 62.300 0.194 0.000 0.860 101 V CB 1.193 33.124 31.823 0.179 0.000 0.991 101 V HN 0.650 nan 8.190 nan 0.000 0.427 102 F N 6.275 126.242 119.950 0.029 0.000 2.347 102 F HA 0.632 5.159 4.527 -0.001 0.000 0.366 102 F C -0.189 175.619 175.800 0.014 0.000 1.107 102 F CA -0.643 57.384 58.000 0.045 0.000 1.058 102 F CB 0.792 39.840 39.000 0.081 0.000 1.236 102 F HN 0.378 nan 8.300 nan 0.000 0.456 103 I N 6.758 127.073 120.570 -0.425 0.000 2.291 103 I HA 0.646 4.816 4.170 -0.001 0.000 0.292 103 I C 0.506 176.315 176.117 -0.513 0.000 1.064 103 I CA -0.097 61.018 61.300 -0.308 0.000 1.269 103 I CB 0.218 38.111 38.000 -0.178 0.000 1.418 103 I HN 0.794 nan 8.210 nan 0.000 0.485 104 G N 4.215 112.863 108.800 -0.254 0.000 2.315 104 G HA2 0.076 4.036 3.960 -0.001 0.000 0.294 104 G HA3 0.076 4.036 3.960 -0.001 0.000 0.294 104 G C -1.919 173.069 174.900 0.147 0.000 1.300 104 G CA -0.887 44.151 45.100 -0.103 0.000 0.843 104 G HN 0.484 nan 8.290 nan 0.000 0.527 105 D N -1.021 119.473 120.400 0.156 0.000 2.414 105 D HA 0.270 4.910 4.640 -0.001 0.000 0.242 105 D C 1.592 177.952 176.300 0.099 0.000 1.129 105 D CA 0.438 54.495 54.000 0.095 0.000 0.885 105 D CB 1.808 42.644 40.800 0.060 0.000 1.198 105 D HN 0.480 nan 8.370 nan 0.000 0.437 106 V N 3.004 122.845 119.914 -0.123 0.000 2.469 106 V HA -0.236 3.884 4.120 -0.001 0.000 0.251 106 V C 1.876 177.874 176.094 -0.160 0.000 1.064 106 V CA 2.655 64.796 62.300 -0.265 0.000 1.066 106 V CB -0.599 30.707 31.823 -0.861 0.000 0.667 106 V HN 0.761 nan 8.190 nan 0.000 0.461 107 S N -0.922 114.700 115.700 -0.130 0.000 2.474 107 S HA -0.121 4.348 4.470 -0.001 0.000 0.235 107 S C 1.589 176.183 174.600 -0.011 0.000 0.997 107 S CA 1.318 59.476 58.200 -0.070 0.000 0.949 107 S CB -0.414 62.758 63.200 -0.048 0.000 0.766 107 S HN 0.817 nan 8.310 nan 0.000 0.517 108 E N 0.024 120.260 120.200 0.061 0.000 2.442 108 E HA 0.218 4.567 4.350 -0.001 0.000 0.195 108 E C -0.070 176.522 176.600 -0.013 0.000 1.030 108 E CA -0.269 56.198 56.400 0.112 0.000 0.869 108 E CB 0.067 29.924 29.700 0.263 0.000 0.857 108 E HN 0.674 nan 8.360 nan 0.000 0.505 109 F N 3.219 122.918 119.950 -0.418 0.000 2.427 109 F HA 0.106 4.633 4.527 -0.000 0.000 0.352 109 F C 0.274 175.837 175.800 -0.395 0.000 1.100 109 F CA -0.276 57.230 58.000 -0.823 0.000 1.191 109 F CB 0.576 39.050 39.000 -0.877 0.000 1.128 109 F HN -0.106 nan 8.300 nan 0.000 0.533 110 N N 3.948 122.069 118.700 -0.965 0.000 2.666 110 N HA 0.048 4.787 4.740 -0.001 0.000 0.253 110 N C -1.549 173.551 175.510 -0.685 0.000 1.621 110 N CA -0.384 52.273 53.050 -0.654 0.000 0.785 110 N CB 0.749 39.046 38.487 -0.316 0.000 1.332 110 N HN 0.389 nan 8.380 nan 0.000 0.514 111 S N 0.749 115.813 115.700 -1.061 0.000 2.473 111 S HA 0.470 4.939 4.470 -0.001 0.000 0.307 111 S C -0.237 174.164 174.600 -0.332 0.000 1.094 111 S CA -0.581 57.259 58.200 -0.600 0.000 1.070 111 S CB 1.658 64.507 63.200 -0.584 0.000 1.019 111 S HN 0.484 nan 8.310 nan 0.000 0.480 112 R N 2.923 123.330 120.500 -0.155 0.000 2.401 112 R HA 0.461 4.801 4.340 -0.001 0.000 0.299 112 R C -0.220 176.088 176.300 0.013 0.000 1.064 112 R CA 0.063 56.133 56.100 -0.049 0.000 1.000 112 R CB 0.198 30.480 30.300 -0.030 0.000 0.973 112 R HN 0.544 nan 8.270 nan 0.000 0.438 113 V N 0.275 120.229 119.914 0.065 0.000 3.155 113 V HA 0.520 4.640 4.120 -0.001 0.000 0.313 113 V C -0.039 176.113 176.094 0.096 0.000 1.162 113 V CA -0.598 61.758 62.300 0.094 0.000 1.048 113 V CB 2.431 34.339 31.823 0.142 0.000 1.092 113 V HN 0.697 nan 8.190 nan 0.000 0.447 114 D N 0.285 120.741 120.400 0.094 0.000 2.162 114 D HA 0.259 4.899 4.640 -0.001 0.000 0.205 114 D C 0.142 176.521 176.300 0.132 0.000 0.964 114 D CA 1.648 55.706 54.000 0.096 0.000 0.847 114 D CB 0.405 41.250 40.800 0.074 0.000 0.988 114 D HN 0.481 nan 8.370 nan 0.000 0.480 115 I N -0.102 120.552 120.570 0.141 0.000 2.802 115 I HA 0.186 4.356 4.170 -0.001 0.000 0.298 115 I C -0.817 175.410 176.117 0.184 0.000 1.176 115 I CA -0.882 60.532 61.300 0.190 0.000 1.025 115 I CB 3.002 41.121 38.000 0.200 0.000 1.243 115 I HN -0.385 nan 8.210 nan 0.000 0.424 116 V N 5.658 125.707 119.914 0.226 0.000 2.555 116 V HA 0.636 4.755 4.120 -0.001 0.000 0.302 116 V C -0.095 176.146 176.094 0.246 0.000 1.038 116 V CA -0.525 61.887 62.300 0.186 0.000 0.887 116 V CB 1.683 33.593 31.823 0.144 0.000 0.991 116 V HN 0.649 nan 8.190 nan 0.000 0.434 120 P HA 0.340 nan 4.420 nan 0.000 0.274 120 P C -2.830 174.014 177.300 -0.759 0.000 1.256 120 P CA -0.823 61.764 63.100 -0.856 0.000 0.795 120 P CB 0.262 31.428 31.700 -0.889 0.000 1.038 121 P HA 0.039 nan 4.420 nan 0.000 0.268 121 P C 0.386 177.502 177.300 -0.308 0.000 1.205 121 P CA 0.021 62.803 63.100 -0.530 0.000 0.771 121 P CB 0.285 31.787 31.700 -0.329 0.000 0.858 122 F N 0.943 120.869 119.950 -0.041 0.000 2.502 122 F HA 0.167 4.693 4.527 -0.001 0.000 0.298 122 F C 2.067 177.879 175.800 0.019 0.000 1.111 122 F CA 0.968 58.980 58.000 0.019 0.000 1.445 122 F CB -1.220 37.808 39.000 0.047 0.000 1.081 122 F HN 0.619 nan 8.300 nan 0.000 0.558 123 G N -0.183 108.703 108.800 0.144 0.000 2.140 123 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.211 123 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.211 123 G C 1.126 176.090 174.900 0.106 0.000 1.013 123 G CA 0.580 45.743 45.100 0.106 0.000 0.705 123 G HN 0.478 nan 8.290 nan 0.000 0.508 124 S N -1.577 114.198 115.700 0.127 0.000 2.486 124 S HA 0.113 4.583 4.470 -0.001 0.000 0.220 124 S C 1.795 176.440 174.600 0.075 0.000 1.011 124 S CA 1.231 59.494 58.200 0.106 0.000 0.921 124 S CB 0.157 63.442 63.200 0.141 0.000 0.785 124 S HN 0.299 nan 8.310 nan 0.000 0.517 125 Q N 1.183 121.027 119.800 0.073 0.000 2.339 125 Q HA 0.224 4.564 4.340 -0.001 0.000 0.205 125 Q C 0.353 176.400 176.000 0.078 0.000 0.925 125 Q CA 0.699 56.549 55.803 0.078 0.000 0.898 125 Q CB 0.273 29.063 28.738 0.087 0.000 1.013 125 Q HN 0.868 nan 8.270 nan 0.000 0.504 126 R N -0.866 119.676 120.500 0.070 0.000 2.522 126 R HA 0.327 4.667 4.340 -0.001 0.000 0.283 126 R C -0.715 175.609 176.300 0.041 0.000 1.074 126 R CA -0.741 55.394 56.100 0.058 0.000 0.925 126 R CB 0.931 31.282 30.300 0.085 0.000 1.205 126 R HN -0.405 nan 8.270 nan 0.000 0.436 127 K N 3.109 123.503 120.400 -0.009 0.000 2.476 127 K HA -0.124 4.195 4.320 -0.001 0.000 0.273 127 K C -0.276 176.324 176.600 -0.000 0.000 1.056 127 K CA 1.223 57.460 56.287 -0.084 0.000 1.150 127 K CB -0.502 31.868 32.500 -0.217 0.000 0.838 127 K HN 0.972 nan 8.250 nan 0.000 0.486 128 H N 0.018 119.063 119.070 -0.042 0.000 2.776 128 H HA -0.264 4.291 4.556 -0.001 0.000 0.300 128 H C 1.050 176.375 175.328 -0.005 0.000 1.161 128 H CA 0.185 56.191 56.048 -0.071 0.000 1.147 128 H CB -0.926 28.798 29.762 -0.064 0.000 1.366 128 H HN 0.714 nan 8.280 nan 0.000 0.397 129 A N 0.897 123.799 122.820 0.138 0.000 2.070 129 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 129 A C 2.186 179.889 177.584 0.199 0.000 1.159 129 A CA 1.724 53.852 52.037 0.152 0.000 0.656 129 A CB -0.135 18.930 19.000 0.109 0.000 0.800 129 A HN 0.704 nan 8.150 nan 0.000 0.453 130 D N -0.430 120.041 120.400 0.118 0.000 2.234 130 D HA -0.131 4.509 4.640 -0.001 0.000 0.205 130 D C 1.820 178.199 176.300 0.131 0.000 0.962 130 D CA 0.631 54.706 54.000 0.125 0.000 0.855 130 D CB -0.538 40.342 40.800 0.133 0.000 0.951 130 D HN 0.488 nan 8.370 nan 0.000 0.500 131 R N 0.755 121.261 120.500 0.010 0.000 2.091 131 R HA -0.060 4.280 4.340 -0.001 0.000 0.238 131 R C -0.349 175.959 176.300 0.013 0.000 1.136 131 R CA 1.442 57.480 56.100 -0.104 0.000 0.959 131 R CB -1.365 28.862 30.300 -0.121 0.000 0.856 131 R HN 0.317 nan 8.270 nan 0.000 0.437 132 P HA -0.131 nan 4.420 nan 0.000 0.218 132 P C 0.771 178.001 177.300 -0.116 0.000 1.148 132 P CA 1.263 64.352 63.100 -0.019 0.000 0.822 132 P CB -0.028 31.639 31.700 -0.055 0.000 0.784 133 F N -1.205 118.695 119.950 -0.085 0.000 2.128 133 F HA -0.074 4.453 4.527 -0.000 0.000 0.295 133 F C 2.270 177.923 175.800 -0.245 0.000 1.100 133 F CA 1.141 59.069 58.000 -0.120 0.000 1.260 133 F CB -1.306 37.642 39.000 -0.085 0.000 1.009 133 F HN -0.216 nan 8.300 nan 0.000 0.476 134 L N -0.580 120.566 121.223 -0.128 0.000 2.017 134 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 134 L C 2.439 178.883 176.870 -0.710 0.000 1.073 134 L CA 1.101 55.592 54.840 -0.582 0.000 0.745 134 L CB -0.755 41.006 42.059 -0.497 0.000 0.894 134 L HN 0.168 nan 8.230 nan 0.000 0.432 135 L N -0.168 120.907 121.223 -0.247 0.000 2.012 135 L HA -0.267 4.073 4.340 -0.001 0.000 0.210 135 L C 2.752 179.504 176.870 -0.197 0.000 1.073 135 L CA 1.356 56.086 54.840 -0.184 0.000 0.748 135 L CB -0.367 41.669 42.059 -0.039 0.000 0.891 135 L HN 0.213 nan 8.230 nan 0.000 0.431 136 K N 0.300 120.595 120.400 -0.175 0.000 2.026 136 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 136 K C 1.975 178.502 176.600 -0.120 0.000 1.048 136 K CA 1.657 57.871 56.287 -0.121 0.000 0.929 136 K CB -0.452 31.977 32.500 -0.119 0.000 0.713 136 K HN 0.248 nan 8.250 nan 0.000 0.439 137 A N 0.118 122.802 122.820 -0.227 0.000 1.883 137 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 137 A C 2.272 179.731 177.584 -0.209 0.000 1.186 137 A CA 1.782 53.684 52.037 -0.225 0.000 0.624 137 A CB -1.091 17.687 19.000 -0.370 0.000 0.822 137 A HN 0.433 nan 8.150 nan 0.000 0.444 138 F N -0.383 119.342 119.950 -0.375 0.000 2.216 138 F HA -0.171 4.355 4.527 -0.001 0.000 0.300 138 F C 2.530 178.273 175.800 -0.095 0.000 1.085 138 F CA 1.199 58.849 58.000 -0.583 0.000 1.326 138 F CB -0.018 38.557 39.000 -0.709 0.000 1.027 138 F HN 0.412 nan 8.300 nan 0.000 0.497 139 E N 1.547 121.801 120.200 0.091 0.000 2.072 139 E HA -0.195 4.155 4.350 -0.001 0.000 0.190 139 E C 2.003 178.650 176.600 0.079 0.000 0.982 139 E CA 1.461 57.912 56.400 0.086 0.000 0.803 139 E CB -0.121 29.588 29.700 0.016 0.000 0.755 139 E HN 0.620 nan 8.360 nan 0.000 0.453 140 I N -2.019 118.587 120.570 0.060 0.000 3.860 140 I HA 0.235 4.405 4.170 -0.001 0.000 0.319 140 I C 0.686 176.868 176.117 0.109 0.000 1.279 140 I CA -0.335 60.998 61.300 0.055 0.000 1.220 140 I CB 0.735 38.756 38.000 0.034 0.000 1.027 140 I HN -0.123 nan 8.210 nan 0.000 0.428 141 S N -0.013 115.791 115.700 0.173 0.000 2.651 141 S HA 0.395 4.865 4.470 -0.001 0.000 0.279 141 S C -0.475 174.337 174.600 0.354 0.000 1.148 141 S CA -0.508 57.822 58.200 0.215 0.000 0.837 141 S CB 1.884 65.205 63.200 0.201 0.000 1.138 141 S HN 0.192 nan 8.310 nan 0.000 0.478 142 D N 0.501 121.081 120.400 0.301 0.000 2.379 142 D HA 0.285 4.925 4.640 -0.001 0.000 0.208 142 D C -0.470 176.061 176.300 0.385 0.000 1.065 142 D CA 0.643 54.831 54.000 0.314 0.000 0.848 142 D CB 0.764 41.631 40.800 0.112 0.000 0.949 142 D HN 0.218 nan 8.370 nan 0.000 0.509 143 V N 1.279 121.399 119.914 0.343 0.000 2.525 143 V HA 0.408 4.527 4.120 -0.001 0.000 0.299 143 V C -0.398 175.863 176.094 0.278 0.000 1.034 143 V CA -0.788 61.683 62.300 0.285 0.000 0.863 143 V CB 2.519 34.465 31.823 0.204 0.000 0.999 143 V HN -0.293 nan 8.190 nan 0.000 0.423 144 V N 5.178 125.254 119.914 0.269 0.000 2.588 144 V HA 0.551 4.671 4.120 -0.001 0.000 0.304 144 V C -1.357 174.836 176.094 0.165 0.000 1.042 144 V CA -0.800 61.670 62.300 0.283 0.000 0.877 144 V CB 2.071 34.093 31.823 0.332 0.000 0.996 144 V HN 0.760 nan 8.190 nan 0.000 0.425 145 Y N 2.334 122.807 120.300 0.287 0.000 2.328 145 Y HA 0.709 5.259 4.550 -0.000 0.000 0.336 145 Y C 0.406 176.454 175.900 0.247 0.000 0.960 145 Y CA -0.083 58.159 58.100 0.236 0.000 1.134 145 Y CB 2.230 40.776 38.460 0.143 0.000 1.166 145 Y HN 0.646 nan 8.280 nan 0.000 0.464 146 S N 3.365 119.322 115.700 0.428 0.000 2.651 146 S HA 0.788 5.258 4.470 -0.001 0.000 0.279 146 S C -1.497 173.293 174.600 0.318 0.000 1.148 146 S CA -0.547 57.862 58.200 0.349 0.000 0.837 146 S CB 0.976 64.472 63.200 0.493 0.000 1.138 146 S HN 0.515 nan 8.310 nan 0.000 0.478 147 I N 2.704 123.320 120.570 0.078 0.000 2.545 147 I HA 0.558 4.728 4.170 -0.001 0.000 0.292 147 I C -0.629 175.407 176.117 -0.135 0.000 1.040 147 I CA -0.602 60.774 61.300 0.127 0.000 1.068 147 I CB 1.860 39.957 38.000 0.163 0.000 1.251 147 I HN 0.620 nan 8.210 nan 0.000 0.424 148 H N 4.466 123.774 119.070 0.396 0.000 3.008 148 H HA 0.359 4.915 4.556 -0.000 0.000 0.354 148 H C -1.144 174.152 175.328 -0.055 0.000 1.252 148 H CA -0.915 55.293 56.048 0.265 0.000 1.117 148 H CB 2.266 32.221 29.762 0.323 0.000 1.857 148 H HN 0.225 nan 8.280 nan 0.000 0.547 149 L N 1.485 122.564 121.223 -0.241 0.000 2.513 149 L HA 0.077 4.417 4.340 -0.001 0.000 0.272 149 L C 0.851 177.693 176.870 -0.048 0.000 1.187 149 L CA 0.163 54.803 54.840 -0.333 0.000 0.895 149 L CB 0.034 41.871 42.059 -0.370 0.000 1.147 149 L HN 0.756 nan 8.230 nan 0.000 0.483 150 A N 5.660 128.448 122.820 -0.054 0.000 3.048 150 A HA 0.245 4.565 4.320 -0.001 0.000 0.264 150 A C 0.488 178.073 177.584 0.002 0.000 1.796 150 A CA -0.194 51.844 52.037 0.002 0.000 1.445 150 A CB -0.842 18.146 19.000 -0.021 0.000 1.074 150 A HN 0.684 nan 8.150 nan 0.000 0.621 151 K N 0.686 121.101 120.400 0.025 0.000 2.259 151 K HA 0.445 4.765 4.320 -0.001 0.000 0.249 151 K C -2.114 174.520 176.600 0.057 0.000 0.942 151 K CA -2.176 54.126 56.287 0.025 0.000 0.816 151 K CB 2.173 34.678 32.500 0.008 0.000 1.155 151 K HN -0.015 nan 8.250 nan 0.000 0.428 152 P HA -0.235 nan 4.420 nan 0.000 0.215 152 P C 0.105 177.453 177.300 0.080 0.000 1.157 152 P CA 1.492 64.627 63.100 0.059 0.000 0.874 152 P CB 0.316 32.041 31.700 0.042 0.000 0.790 153 E N -0.737 119.507 120.200 0.074 0.000 2.077 153 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 153 E C 2.008 178.690 176.600 0.137 0.000 0.989 153 E CA 0.962 57.418 56.400 0.093 0.000 0.800 153 E CB -1.454 28.287 29.700 0.067 0.000 0.746 153 E HN 0.046 nan 8.360 nan 0.000 0.452 154 V N 1.207 121.195 119.914 0.123 0.000 2.295 154 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 154 V C 2.246 178.478 176.094 0.229 0.000 1.049 154 V CA 2.045 64.448 62.300 0.171 0.000 1.024 154 V CB -0.540 31.360 31.823 0.128 0.000 0.648 154 V HN 0.177 nan 8.190 nan 0.000 0.447 155 R N -0.196 120.424 120.500 0.200 0.000 2.091 155 R HA -0.200 4.140 4.340 -0.001 0.000 0.238 155 R C 2.558 178.967 176.300 0.183 0.000 1.136 155 R CA 1.911 58.150 56.100 0.232 0.000 0.959 155 R CB -0.476 29.937 30.300 0.188 0.000 0.856 155 R HN 0.463 nan 8.270 nan 0.000 0.437 156 R N 0.428 121.023 120.500 0.157 0.000 2.073 156 R HA -0.185 4.155 4.340 -0.001 0.000 0.234 156 R C 2.153 178.540 176.300 0.144 0.000 1.134 156 R CA 1.755 57.934 56.100 0.132 0.000 0.952 156 R CB -0.394 29.979 30.300 0.123 0.000 0.850 156 R HN 0.229 nan 8.270 nan 0.000 0.433 157 F N 1.359 121.350 119.950 0.067 0.000 2.075 157 F HA -0.203 4.323 4.527 -0.001 0.000 0.297 157 F C 1.983 177.837 175.800 0.090 0.000 1.113 157 F CA 1.362 59.403 58.000 0.067 0.000 1.218 157 F CB -0.210 38.793 39.000 0.005 0.000 0.984 157 F HN -0.050 nan 8.300 nan 0.000 0.472 158 I N 0.790 121.249 120.570 -0.184 0.000 2.208 158 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 158 I C 2.360 178.423 176.117 -0.090 0.000 1.097 158 I CA 1.660 62.782 61.300 -0.298 0.000 1.363 158 I CB -1.474 36.347 38.000 -0.298 0.000 1.051 158 I HN 0.284 nan 8.210 nan 0.000 0.413 159 E N 0.913 121.129 120.200 0.028 0.000 2.072 159 E HA -0.213 4.136 4.350 -0.001 0.000 0.191 159 E C 2.242 178.897 176.600 0.092 0.000 0.985 159 E CA 1.341 57.808 56.400 0.112 0.000 0.801 159 E CB -0.063 29.697 29.700 0.100 0.000 0.750 159 E HN 0.294 nan 8.360 nan 0.000 0.452 160 K N -1.076 119.338 120.400 0.024 0.000 2.031 160 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 160 K C 2.027 178.646 176.600 0.032 0.000 1.049 160 K CA 1.073 57.391 56.287 0.051 0.000 0.939 160 K CB -0.285 32.240 32.500 0.041 0.000 0.717 160 K HN 0.131 nan 8.250 nan 0.000 0.438 161 F N 1.527 121.280 119.950 -0.328 0.000 2.102 161 F HA -0.251 4.275 4.527 -0.000 0.000 0.298 161 F C 2.418 178.195 175.800 -0.038 0.000 1.105 161 F CA 2.027 59.852 58.000 -0.291 0.000 1.239 161 F CB -0.304 38.206 39.000 -0.818 0.000 0.991 161 F HN 0.113 nan 8.300 nan 0.000 0.474 162 S N 0.318 116.093 115.700 0.124 0.000 2.382 162 S HA -0.289 4.181 4.470 -0.001 0.000 0.228 162 S C 2.121 176.686 174.600 -0.058 0.000 1.027 162 S CA 1.085 59.233 58.200 -0.088 0.000 0.991 162 S CB -1.657 61.550 63.200 0.012 0.000 0.823 162 S HN 0.733 nan 8.310 nan 0.000 0.469 163 W N 2.451 123.684 121.300 -0.112 0.000 2.379 163 W HA -0.077 4.583 4.660 -0.001 0.000 0.307 163 W C 1.825 178.235 176.519 -0.182 0.000 1.200 163 W CA 1.483 58.762 57.345 -0.110 0.000 1.297 163 W CB -0.185 29.231 29.460 -0.073 0.000 1.140 163 W HN 0.422 nan 8.180 nan 0.000 0.507 164 E N -1.126 118.912 120.200 -0.270 0.000 2.331 164 E HA -0.222 4.128 4.350 -0.001 0.000 0.199 164 E C 1.175 177.353 176.600 -0.704 0.000 1.008 164 E CA 0.814 56.903 56.400 -0.518 0.000 0.843 164 E CB -0.262 29.133 29.700 -0.509 0.000 0.761 164 E HN 0.364 nan 8.360 nan 0.000 0.507 165 H N -0.965 117.852 119.070 -0.422 0.000 2.505 165 H HA 0.177 4.732 4.556 -0.001 0.000 0.286 165 H C 0.958 176.143 175.328 -0.238 0.000 1.072 165 H CA 0.607 56.455 56.048 -0.333 0.000 1.141 165 H CB 0.983 30.544 29.762 -0.336 0.000 1.550 165 H HN 0.256 nan 8.280 nan 0.000 0.547 166 G N 0.989 109.576 108.800 -0.354 0.000 2.176 166 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.252 166 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.252 166 G C -0.386 174.240 174.900 -0.455 0.000 1.024 166 G CA -0.032 44.802 45.100 -0.443 0.000 0.755 166 G HN 0.209 nan 8.290 nan 0.000 0.507 167 F N -0.811 118.907 119.950 -0.386 0.000 2.563 167 F HA 0.709 5.236 4.527 -0.001 0.000 0.316 167 F C 0.454 176.310 175.800 0.093 0.000 1.076 167 F CA -0.805 57.057 58.000 -0.229 0.000 0.921 167 F CB 2.342 40.971 39.000 -0.618 0.000 1.209 167 F HN 0.364 nan 8.300 nan 0.000 0.462 168 V N 0.055 120.180 119.914 0.352 0.000 2.769 168 V HA 0.723 4.842 4.120 -0.001 0.000 0.312 168 V C -0.791 175.515 176.094 0.353 0.000 1.061 168 V CA -1.080 61.434 62.300 0.357 0.000 0.931 168 V CB 1.352 33.324 31.823 0.248 0.000 1.010 168 V HN 0.464 nan 8.190 nan 0.000 0.433 169 V N 3.984 124.066 119.914 0.280 0.000 2.455 169 V HA 0.266 4.386 4.120 -0.001 0.000 0.273 169 V C 1.591 177.730 176.094 0.073 0.000 1.045 169 V CA 0.826 63.214 62.300 0.147 0.000 0.976 169 V CB 0.778 32.696 31.823 0.157 0.000 0.993 169 V HN 1.208 nan 8.190 nan 0.000 0.475 170 T N 1.006 115.598 114.554 0.062 0.000 3.023 170 T HA 0.181 4.531 4.350 -0.001 0.000 0.249 170 T C 0.437 175.000 174.700 -0.227 0.000 1.050 170 T CA 0.345 62.436 62.100 -0.014 0.000 1.088 170 T CB 0.076 69.019 68.868 0.123 0.000 0.946 170 T HN 0.664 nan 8.240 nan 0.000 0.480 171 H N -0.002 119.047 119.070 -0.035 0.000 2.930 171 H HA 0.766 5.322 4.556 -0.001 0.000 0.371 171 H C -0.888 174.379 175.328 -0.102 0.000 1.169 171 H CA -0.880 55.145 56.048 -0.038 0.000 1.157 171 H CB 1.680 31.447 29.762 0.008 0.000 1.789 171 H HN 0.094 nan 8.280 nan 0.000 0.547 172 R N 2.892 123.380 120.500 -0.020 0.000 2.531 172 R HA 0.372 4.712 4.340 -0.001 0.000 0.293 172 R C -1.830 174.395 176.300 -0.124 0.000 1.124 172 R CA -0.468 55.501 56.100 -0.218 0.000 0.945 172 R CB 0.833 30.915 30.300 -0.363 0.000 1.195 172 R HN 0.579 nan 8.270 nan 0.000 0.433 173 L N 3.311 124.480 121.223 -0.089 0.000 2.317 173 L HA 0.541 4.881 4.340 -0.001 0.000 0.281 173 L C -0.163 176.673 176.870 -0.056 0.000 1.024 173 L CA -0.901 53.921 54.840 -0.031 0.000 0.810 173 L CB 2.131 44.208 42.059 0.031 0.000 1.240 173 L HN 0.534 nan 8.230 nan 0.000 0.427 174 T N 1.225 115.755 114.554 -0.041 0.000 2.779 174 T HA 0.618 4.968 4.350 -0.001 0.000 0.280 174 T C 0.033 174.726 174.700 -0.012 0.000 0.987 174 T CA -0.538 61.540 62.100 -0.037 0.000 0.966 174 T CB 1.599 70.441 68.868 -0.043 0.000 0.933 174 T HN 0.789 nan 8.240 nan 0.000 0.442 175 T N 0.334 114.886 114.554 -0.003 0.000 2.864 175 T HA 0.622 4.971 4.350 -0.001 0.000 0.299 175 T C -1.251 173.450 174.700 0.002 0.000 1.166 175 T CA -1.284 60.819 62.100 0.004 0.000 1.007 175 T CB 1.628 70.506 68.868 0.017 0.000 1.219 175 T HN 0.381 nan 8.240 nan 0.000 0.506 176 K N 1.486 121.886 120.400 -0.000 0.000 2.185 176 K HA 0.699 5.019 4.320 -0.001 0.000 0.269 176 K C -0.192 176.409 176.600 0.002 0.000 0.987 176 K CA -0.814 55.470 56.287 -0.005 0.000 0.865 176 K CB 1.523 34.017 32.500 -0.011 0.000 1.090 176 K HN 0.740 nan 8.250 nan 0.000 0.450 177 I N -1.575 118.996 120.570 0.002 0.000 2.910 177 I HA 0.468 4.638 4.170 -0.001 0.000 0.310 177 I C -0.789 175.319 176.117 -0.015 0.000 1.043 177 I CA -0.948 60.356 61.300 0.007 0.000 1.053 177 I CB 1.958 39.979 38.000 0.035 0.000 1.242 177 I HN 0.471 nan 8.210 nan 0.000 0.452 178 E N 4.170 124.360 120.200 -0.016 0.000 2.216 178 E HA 0.518 4.867 4.350 -0.001 0.000 0.260 178 E C -1.286 175.289 176.600 -0.042 0.000 0.880 178 E CA -0.482 55.900 56.400 -0.031 0.000 0.765 178 E CB 2.662 32.350 29.700 -0.019 0.000 1.174 178 E HN 0.504 nan 8.360 nan 0.000 0.417 179 I N 4.576 125.096 120.570 -0.083 0.000 2.328 179 I HA 0.288 4.458 4.170 -0.001 0.000 0.287 179 I C -2.362 173.717 176.117 -0.063 0.000 1.012 179 I CA -2.158 59.077 61.300 -0.108 0.000 1.195 179 I CB 0.993 38.821 38.000 -0.285 0.000 1.350 179 I HN 0.139 nan 8.210 nan 0.000 0.464 180 P HA 0.204 nan 4.420 nan 0.000 0.276 180 P C -0.171 177.124 177.300 -0.010 0.000 1.244 180 P CA -0.342 62.750 63.100 -0.013 0.000 0.801 180 P CB 1.518 33.218 31.700 0.001 0.000 1.006 181 L N 0.753 121.970 121.223 -0.009 0.000 3.147 181 L HA 0.351 4.691 4.340 -0.001 0.000 0.166 181 L C 0.503 177.373 176.870 -0.001 0.000 1.146 181 L CA 0.984 55.819 54.840 -0.007 0.000 0.858 181 L CB -1.250 40.800 42.059 -0.016 0.000 1.500 181 L HN 0.135 nan 8.230 nan 0.000 0.547 189 K N 4.061 124.456 120.400 -0.008 0.000 2.523 189 K HA 0.538 4.858 4.320 -0.001 0.000 0.257 189 K C -1.475 175.117 176.600 -0.015 0.000 0.932 189 K CA -0.812 55.469 56.287 -0.011 0.000 0.812 189 K CB 1.512 34.005 32.500 -0.010 0.000 1.326 189 K HN 0.683 nan 8.250 nan 0.000 0.433 190 L N 0.497 121.710 121.223 -0.018 0.000 2.404 190 L HA 0.519 4.858 4.340 -0.001 0.000 0.272 190 L C 0.040 176.890 176.870 -0.032 0.000 0.980 190 L CA -0.729 54.096 54.840 -0.025 0.000 0.836 190 L CB 1.086 43.132 42.059 -0.022 0.000 1.238 190 L HN 0.702 nan 8.230 nan 0.000 0.408 191 E N 3.228 123.402 120.200 -0.044 0.000 2.406 191 E HA 0.122 4.472 4.350 -0.001 0.000 0.258 191 E C -0.815 175.753 176.600 -0.054 0.000 1.043 191 E CA -0.246 56.125 56.400 -0.050 0.000 0.929 191 E CB 0.548 30.209 29.700 -0.064 0.000 0.969 191 E HN 0.544 nan 8.360 nan 0.000 0.462 192 R N 5.167 125.643 120.500 -0.041 0.000 2.215 192 R HA 0.389 4.729 4.340 -0.001 0.000 0.336 192 R C -0.238 176.038 176.300 -0.039 0.000 0.996 192 R CA -0.253 55.825 56.100 -0.037 0.000 0.847 192 R CB 0.525 30.810 30.300 -0.026 0.000 1.127 192 R HN 0.510 nan 8.270 nan 0.000 0.465 193 I N -2.352 118.191 120.570 -0.045 0.000 2.846 193 I HA 0.645 4.815 4.170 -0.001 0.000 0.307 193 I C -0.645 175.443 176.117 -0.048 0.000 1.053 193 I CA -0.824 60.444 61.300 -0.054 0.000 1.050 193 I CB 2.761 40.717 38.000 -0.072 0.000 1.239 193 I HN 0.232 nan 8.210 nan 0.000 0.439 194 T N 4.202 118.720 114.554 -0.059 0.000 2.771 194 T HA 0.573 4.922 4.350 -0.001 0.000 0.281 194 T C -0.111 174.548 174.700 -0.069 0.000 0.982 194 T CA -0.495 61.577 62.100 -0.047 0.000 0.978 194 T CB 1.370 70.216 68.868 -0.037 0.000 0.930 194 T HN 0.617 nan 8.240 nan 0.000 0.447 195 V N 0.276 120.167 119.914 -0.038 0.000 3.046 195 V HA 0.768 4.888 4.120 -0.001 0.000 0.316 195 V C -1.028 175.067 176.094 0.002 0.000 1.104 195 V CA -1.094 61.188 62.300 -0.029 0.000 1.006 195 V CB 2.325 34.165 31.823 0.028 0.000 1.058 195 V HN 0.615 nan 8.190 nan 0.000 0.440 196 D N 1.718 122.137 120.400 0.033 0.000 2.256 196 D HA 0.596 5.236 4.640 -0.001 0.000 0.246 196 D C -0.702 175.609 176.300 0.018 0.000 1.042 196 D CA -0.007 53.951 54.000 -0.069 0.000 0.841 196 D CB 2.486 43.138 40.800 -0.246 0.000 1.223 196 D HN 0.595 nan 8.370 nan 0.000 0.470 197 I N 2.701 123.248 120.570 -0.039 0.000 2.330 197 I HA 0.200 4.370 4.170 -0.001 0.000 0.289 197 I C -0.630 175.494 176.117 0.011 0.000 1.001 197 I CA -0.632 60.723 61.300 0.092 0.000 1.193 197 I CB 0.536 38.600 38.000 0.107 0.000 1.345 197 I HN 0.155 nan 8.210 nan 0.000 0.461 198 Y N 5.193 125.533 120.300 0.067 0.000 2.419 198 Y HA 0.577 5.127 4.550 -0.000 0.000 0.328 198 Y C 0.262 176.028 175.900 -0.224 0.000 1.162 198 Y CA -0.722 57.281 58.100 -0.161 0.000 1.174 198 Y CB 1.434 39.607 38.460 -0.479 0.000 1.228 198 Y HN 0.432 nan 8.280 nan 0.000 0.473 199 R N 2.756 123.145 120.500 -0.185 0.000 2.451 199 R HA 0.503 4.843 4.340 -0.001 0.000 0.307 199 R C -2.147 174.005 176.300 -0.246 0.000 0.965 199 R CA -0.438 55.458 56.100 -0.340 0.000 0.865 199 R CB 0.481 30.616 30.300 -0.275 0.000 1.174 199 R HN 0.567 nan 8.270 nan 0.000 0.455 200 F N 1.321 121.324 119.950 0.088 0.000 2.458 200 F HA 0.506 5.032 4.527 -0.000 0.000 0.330 200 F C 0.545 176.517 175.800 0.287 0.000 1.082 200 F CA -0.552 57.606 58.000 0.263 0.000 0.995 200 F CB 2.302 41.548 39.000 0.411 0.000 1.170 200 F HN 0.326 nan 8.300 nan 0.000 0.478 201 S N 1.806 117.796 115.700 0.483 0.000 2.536 201 S HA 0.350 4.819 4.470 -0.001 0.000 0.287 201 S C -0.961 173.613 174.600 -0.044 0.000 1.101 201 S CA -0.917 57.437 58.200 0.256 0.000 0.950 201 S CB 1.113 64.392 63.200 0.132 0.000 1.056 201 S HN 0.631 nan 8.310 nan 0.000 0.481 202 K N 3.667 123.822 120.400 -0.409 0.000 2.378 202 K HA 0.243 4.563 4.320 -0.001 0.000 0.288 202 K C -0.454 175.892 176.600 -0.423 0.000 1.057 202 K CA -0.360 55.366 56.287 -0.935 0.000 0.971 202 K CB 0.169 32.179 32.500 -0.816 0.000 0.975 202 K HN 0.559 nan 8.250 nan 0.000 0.475 203 V N 7.533 127.226 119.914 -0.369 0.000 2.583 203 V HA -0.142 3.978 4.120 -0.001 0.000 0.302 203 V C 1.027 177.028 176.094 -0.156 0.000 1.033 203 V CA 0.658 62.857 62.300 -0.168 0.000 1.194 203 V CB -1.256 30.486 31.823 -0.134 0.000 0.879 203 V HN 0.884 nan 8.190 nan 0.000 0.482 204 I N 0.000 120.517 120.570 -0.088 0.000 2.984 204 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 204 I CA 0.000 61.258 61.300 -0.070 0.000 1.566 204 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 204 I HN 0.000 nan 8.210 nan 0.000 0.494