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 1qc9_1_A DATA FIRST_RESID 17 DATA SEQUENCE SQGVIGIFGD YAKAHDLAVG EVSKLVKKAL SNEYPQLSFR YRDSIKKTEI DATA SEQUENCE NEALKKIDPD LGGTLFVSNS SIKPDGGIVE VKDDYGEWRV VLVAEAKHQG DATA SEQUENCE KDIINXXXXX XXXKRGDQDL MAAGNAIERS HKNISEIANF MLSESHFPYV DATA SEQUENCE LFLEGSNFLT ENISITRPDG RVVNLEYNSG ILNRLDRLTA ANYGMPINSN DATA SEQUENCE LCINKFVNHK DKSIMLQAAS IYTQGDGREW DSKIMFEIMF DISTTSLRVL DATA SEQUENCE GRDLFEQLTS K 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.571 174.600 -0.048 0.000 1.055 17 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 17 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 18 Q N 2.907 122.679 119.800 -0.047 0.000 3.107 18 Q HA 0.473 4.813 4.340 0.000 0.000 0.268 18 Q C 0.807 176.766 176.000 -0.069 0.000 1.382 18 Q CA 0.518 56.288 55.803 -0.054 0.000 0.927 18 Q CB -0.630 28.083 28.738 -0.043 0.000 1.755 18 Q HN 0.480 nan 8.270 nan 0.000 0.545 19 G N -0.267 108.483 108.800 -0.084 0.000 2.543 19 G HA2 0.005 3.965 3.960 0.000 0.000 0.221 19 G HA3 0.005 3.965 3.960 0.000 0.000 0.221 19 G C 0.867 175.653 174.900 -0.190 0.000 1.902 19 G CA 0.308 45.338 45.100 -0.116 0.000 0.838 19 G HN 0.361 nan 8.290 nan 0.000 0.650 20 V N 2.061 121.847 119.914 -0.213 0.000 2.278 20 V HA -0.188 3.932 4.120 0.000 0.000 0.251 20 V C 2.709 178.558 176.094 -0.409 0.000 1.062 20 V CA 1.352 63.401 62.300 -0.419 0.000 1.038 20 V CB -0.856 30.901 31.823 -0.109 0.000 0.646 20 V HN 0.350 nan 8.190 nan 0.000 0.447 21 I N 1.468 122.018 120.570 -0.034 0.000 2.916 21 I HA -0.035 4.135 4.170 0.000 0.000 0.267 21 I C 2.301 178.469 176.117 0.084 0.000 1.263 21 I CA 1.473 62.858 61.300 0.141 0.000 1.471 21 I CB -2.043 35.888 38.000 -0.115 0.000 1.089 21 I HN 0.419 nan 8.210 nan 0.000 0.468 22 G N 1.357 110.116 108.800 -0.068 0.000 2.471 22 G HA2 -0.025 3.935 3.960 0.000 0.000 0.211 22 G HA3 -0.025 3.935 3.960 0.000 0.000 0.211 22 G C 1.672 176.509 174.900 -0.104 0.000 1.194 22 G CA 0.086 45.148 45.100 -0.064 0.000 0.816 22 G HN 0.326 nan 8.290 nan 0.000 0.545 23 I N 0.052 120.477 120.570 -0.243 0.000 2.454 23 I HA -0.093 4.077 4.170 0.000 0.000 0.254 23 I C 2.440 178.431 176.117 -0.210 0.000 1.156 23 I CA 0.816 61.961 61.300 -0.259 0.000 1.433 23 I CB -0.346 37.429 38.000 -0.375 0.000 1.082 23 I HN 0.113 nan 8.210 nan 0.000 0.432 24 F N 1.036 120.915 119.950 -0.118 0.000 2.098 24 F HA -0.057 4.470 4.527 0.000 0.000 0.294 24 F C 2.754 178.260 175.800 -0.490 0.000 1.107 24 F CA 0.945 58.752 58.000 -0.322 0.000 1.234 24 F CB -1.018 37.751 39.000 -0.385 0.000 1.002 24 F HN 0.035 nan 8.300 nan 0.000 0.472 25 G N 0.007 108.674 108.800 -0.222 0.000 2.469 25 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 25 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 25 G C 1.292 176.167 174.900 -0.040 0.000 1.150 25 G CA 1.397 46.423 45.100 -0.123 0.000 0.763 25 G HN 0.251 nan 8.290 nan 0.000 0.561 26 D N -0.431 119.963 120.400 -0.010 0.000 2.084 26 D HA -0.138 4.503 4.640 0.000 0.000 0.194 26 D C 2.014 178.329 176.300 0.025 0.000 0.990 26 D CA 1.028 55.028 54.000 0.001 0.000 0.826 26 D CB -0.353 40.442 40.800 -0.008 0.000 0.971 26 D HN 0.379 nan 8.370 nan 0.000 0.453 27 Y N 1.878 122.154 120.300 -0.039 0.000 2.256 27 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 27 Y C 2.227 178.192 175.900 0.108 0.000 1.155 27 Y CA 1.386 59.529 58.100 0.072 0.000 1.203 27 Y CB -0.264 38.240 38.460 0.074 0.000 0.980 27 Y HN -0.057 nan 8.280 nan 0.000 0.530 28 A N 0.251 123.150 122.820 0.132 0.000 1.858 28 A HA -0.227 4.093 4.320 0.000 0.000 0.216 28 A C 2.315 179.906 177.584 0.011 0.000 1.190 28 A CA 2.025 54.092 52.037 0.049 0.000 0.617 28 A CB -0.763 18.198 19.000 -0.065 0.000 0.827 28 A HN 0.490 nan 8.150 nan 0.000 0.443 29 K N -0.416 119.975 120.400 -0.015 0.000 2.057 29 K HA 0.004 4.324 4.320 0.000 0.000 0.206 29 K C 1.831 178.364 176.600 -0.112 0.000 1.050 29 K CA 1.048 57.314 56.287 -0.035 0.000 0.935 29 K CB -0.308 32.180 32.500 -0.021 0.000 0.715 29 K HN 0.346 nan 8.250 nan 0.000 0.439 30 A N 0.370 123.071 122.820 -0.199 0.000 2.277 30 A HA -0.120 4.200 4.320 0.000 0.000 0.208 30 A C 0.584 177.723 177.584 -0.742 0.000 1.202 30 A CA 0.979 52.770 52.037 -0.410 0.000 0.762 30 A CB -0.384 18.346 19.000 -0.449 0.000 0.770 30 A HN 0.460 nan 8.150 nan 0.000 0.487 31 H N -1.394 117.537 119.070 -0.232 0.000 3.726 31 H HA 0.053 4.609 4.556 0.000 0.000 0.262 31 H C -0.798 174.456 175.328 -0.122 0.000 1.181 31 H CA 0.009 55.924 56.048 -0.221 0.000 1.143 31 H CB 0.426 29.977 29.762 -0.352 0.000 1.627 31 H HN 0.449 nan 8.280 nan 0.000 0.750 32 D N 1.507 121.900 120.400 -0.011 0.000 2.803 32 D HA -0.189 4.451 4.640 0.000 0.000 0.233 32 D C 0.266 176.580 176.300 0.024 0.000 1.182 32 D CA 0.366 54.371 54.000 0.008 0.000 0.726 32 D CB -1.517 39.287 40.800 0.007 0.000 0.987 32 D HN 0.408 nan 8.370 nan 0.000 0.412 33 L N 0.034 121.273 121.223 0.028 0.000 2.540 33 L HA 0.171 4.511 4.340 0.000 0.000 0.276 33 L C 1.505 178.375 176.870 -0.000 0.000 1.212 33 L CA 0.051 54.903 54.840 0.020 0.000 0.893 33 L CB 0.377 42.454 42.059 0.031 0.000 1.138 33 L HN 0.316 nan 8.230 nan 0.000 0.491 34 A N 3.439 126.254 122.820 -0.008 0.000 2.466 34 A HA 0.071 4.392 4.320 0.000 0.000 0.238 34 A C 1.131 178.693 177.584 -0.037 0.000 1.074 34 A CA 0.013 52.040 52.037 -0.017 0.000 0.774 34 A CB 0.672 19.661 19.000 -0.018 0.000 1.015 34 A HN 0.700 nan 8.150 nan 0.000 0.498 35 V N 2.756 122.641 119.914 -0.050 0.000 2.469 35 V HA -0.151 3.969 4.120 0.000 0.000 0.251 35 V C 2.094 178.171 176.094 -0.027 0.000 1.064 35 V CA 3.084 65.334 62.300 -0.084 0.000 1.066 35 V CB -0.955 30.826 31.823 -0.070 0.000 0.667 35 V HN 1.078 nan 8.190 nan 0.000 0.461 36 G N -1.242 107.557 108.800 -0.001 0.000 2.394 36 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 36 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 36 G C 1.440 176.326 174.900 -0.024 0.000 1.165 36 G CA 0.582 45.704 45.100 0.037 0.000 0.784 36 G HN 0.504 nan 8.290 nan 0.000 0.535 37 E N 0.548 120.719 120.200 -0.049 0.000 2.153 37 E HA -0.073 4.277 4.350 0.000 0.000 0.194 37 E C 2.824 179.374 176.600 -0.082 0.000 0.988 37 E CA 0.463 56.810 56.400 -0.088 0.000 0.811 37 E CB -0.483 29.187 29.700 -0.051 0.000 0.746 37 E HN 0.293 nan 8.360 nan 0.000 0.466 38 V N 1.164 121.058 119.914 -0.033 0.000 2.295 38 V HA -0.237 3.883 4.120 0.000 0.000 0.246 38 V C 2.321 178.450 176.094 0.057 0.000 1.049 38 V CA 1.867 64.185 62.300 0.029 0.000 1.024 38 V CB -0.558 31.284 31.823 0.031 0.000 0.648 38 V HN 0.198 nan 8.190 nan 0.000 0.447 39 S N -0.571 115.144 115.700 0.024 0.000 2.400 39 S HA -0.249 4.221 4.470 0.000 0.000 0.232 39 S C 1.936 176.511 174.600 -0.042 0.000 1.025 39 S CA 1.598 59.833 58.200 0.059 0.000 0.993 39 S CB -0.277 63.033 63.200 0.184 0.000 0.808 39 S HN 0.615 nan 8.310 nan 0.000 0.478 40 K N 0.633 120.860 120.400 -0.289 0.000 2.025 40 K HA -0.011 4.309 4.320 0.000 0.000 0.207 40 K C 2.054 178.532 176.600 -0.204 0.000 1.049 40 K CA 0.972 57.002 56.287 -0.427 0.000 0.933 40 K CB -0.372 31.812 32.500 -0.527 0.000 0.714 40 K HN 0.149 nan 8.250 nan 0.000 0.438 41 L N 0.985 122.122 121.223 -0.143 0.000 2.079 41 L HA -0.200 4.140 4.340 0.000 0.000 0.210 41 L C 2.131 179.018 176.870 0.029 0.000 1.081 41 L CA 1.287 56.039 54.840 -0.147 0.000 0.752 41 L CB -0.238 41.731 42.059 -0.150 0.000 0.896 41 L HN -0.032 nan 8.230 nan 0.000 0.433 42 V N -0.358 119.675 119.914 0.199 0.000 2.407 42 V HA -0.326 3.794 4.120 0.000 0.000 0.248 42 V C 2.549 178.602 176.094 -0.068 0.000 1.055 42 V CA 2.039 64.418 62.300 0.133 0.000 1.049 42 V CB -0.741 31.106 31.823 0.040 0.000 0.662 42 V HN 0.512 nan 8.190 nan 0.000 0.455 43 K N 0.051 120.409 120.400 -0.069 0.000 2.062 43 K HA -0.180 4.140 4.320 0.000 0.000 0.205 43 K C 2.285 178.763 176.600 -0.203 0.000 1.051 43 K CA 1.100 57.322 56.287 -0.109 0.000 0.941 43 K CB -0.106 32.422 32.500 0.046 0.000 0.719 43 K HN 0.244 nan 8.250 nan 0.000 0.440 44 K N 0.555 120.835 120.400 -0.200 0.000 2.089 44 K HA -0.171 4.149 4.320 0.000 0.000 0.210 44 K C 2.102 178.508 176.600 -0.323 0.000 1.048 44 K CA 1.661 57.780 56.287 -0.279 0.000 0.926 44 K CB -0.364 31.884 32.500 -0.421 0.000 0.714 44 K HN 0.308 nan 8.250 nan 0.000 0.448 45 A N 0.909 123.543 122.820 -0.311 0.000 1.898 45 A HA -0.012 4.308 4.320 0.000 0.000 0.214 45 A C 2.339 179.914 177.584 -0.014 0.000 1.183 45 A CA 0.598 52.597 52.037 -0.063 0.000 0.622 45 A CB -0.534 18.642 19.000 0.293 0.000 0.824 45 A HN 0.165 nan 8.150 nan 0.000 0.444 46 L N 0.745 121.815 121.223 -0.255 0.000 2.081 46 L HA -0.272 4.068 4.340 0.000 0.000 0.212 46 L C 3.069 179.478 176.870 -0.768 0.000 1.080 46 L CA 1.834 56.306 54.840 -0.613 0.000 0.754 46 L CB -0.295 41.146 42.059 -1.028 0.000 0.893 46 L HN 0.671 nan 8.230 nan 0.000 0.433 47 S N -0.717 114.596 115.700 -0.645 0.000 2.329 47 S HA -0.229 4.241 4.470 0.000 0.000 0.215 47 S C 1.698 176.288 174.600 -0.017 0.000 1.031 47 S CA 1.179 59.230 58.200 -0.249 0.000 0.985 47 S CB -0.889 62.277 63.200 -0.056 0.000 0.917 47 S HN 0.466 nan 8.310 nan 0.000 0.441 48 N N 1.900 120.593 118.700 -0.013 0.000 2.182 48 N HA -0.253 4.487 4.740 0.000 0.000 0.192 48 N C 1.732 177.260 175.510 0.031 0.000 1.007 48 N CA 1.777 54.859 53.050 0.054 0.000 0.873 48 N CB -0.331 38.235 38.487 0.132 0.000 0.998 48 N HN 0.605 nan 8.380 nan 0.000 0.436 49 E N -1.017 119.175 120.200 -0.012 0.000 2.086 49 E HA -0.033 4.317 4.350 0.000 0.000 0.190 49 E C -0.389 175.977 176.600 -0.391 0.000 0.975 49 E CA 1.036 57.315 56.400 -0.202 0.000 0.813 49 E CB 0.068 29.637 29.700 -0.219 0.000 0.768 49 E HN 0.588 nan 8.360 nan 0.000 0.457 50 Y N 0.380 120.722 120.300 0.069 0.000 2.658 50 Y HA 0.335 4.885 4.550 0.000 0.000 0.362 50 Y C -2.075 173.915 175.900 0.150 0.000 1.017 50 Y CA -2.361 55.807 58.100 0.114 0.000 1.134 50 Y CB 1.402 39.964 38.460 0.170 0.000 1.144 50 Y HN 0.032 nan 8.280 nan 0.000 0.655 51 P HA 0.107 nan 4.420 nan 0.000 0.220 51 P C -0.298 177.084 177.300 0.137 0.000 1.778 51 P CA 0.218 63.414 63.100 0.160 0.000 0.912 51 P CB 0.701 32.459 31.700 0.097 0.000 1.861 52 Q N -0.765 119.130 119.800 0.157 0.000 2.313 52 Q HA 0.248 4.588 4.340 0.000 0.000 0.263 52 Q C 0.768 176.810 176.000 0.070 0.000 0.820 52 Q CA 0.492 56.352 55.803 0.096 0.000 0.974 52 Q CB 0.169 28.956 28.738 0.082 0.000 1.156 52 Q HN 0.287 nan 8.270 nan 0.000 0.517 53 L N 0.149 121.434 121.223 0.104 0.000 2.416 53 L HA 0.600 4.940 4.340 0.000 0.000 0.262 53 L C -0.217 176.690 176.870 0.061 0.000 1.093 53 L CA -0.917 53.921 54.840 -0.004 0.000 0.801 53 L CB 1.338 43.336 42.059 -0.102 0.000 1.191 53 L HN -0.184 nan 8.230 nan 0.000 0.459 54 S N 0.434 116.091 115.700 -0.071 0.000 2.474 54 S HA 0.603 5.073 4.470 0.000 0.000 0.321 54 S C -0.719 173.957 174.600 0.126 0.000 1.080 54 S CA -0.470 57.785 58.200 0.091 0.000 1.106 54 S CB 0.486 63.728 63.200 0.071 0.000 0.984 54 S HN 0.240 nan 8.310 nan 0.000 0.464 55 F N 2.583 122.682 119.950 0.247 0.000 2.425 55 F HA 0.645 5.172 4.527 0.000 0.000 0.331 55 F C 0.816 176.777 175.800 0.269 0.000 1.085 55 F CA -0.673 57.497 58.000 0.284 0.000 1.028 55 F CB 1.188 40.276 39.000 0.147 0.000 1.177 55 F HN 0.362 nan 8.300 nan 0.000 0.487 56 R N 3.369 124.083 120.500 0.356 0.000 2.548 56 R HA 0.275 4.615 4.340 0.000 0.000 0.280 56 R C -2.396 173.940 176.300 0.060 0.000 1.061 56 R CA -0.635 55.495 56.100 0.049 0.000 0.915 56 R CB 1.488 31.503 30.300 -0.475 0.000 1.210 56 R HN 0.772 nan 8.270 nan 0.000 0.442 57 Y N 5.109 125.386 120.300 -0.038 0.000 2.331 57 Y HA 0.511 5.061 4.550 0.000 0.000 0.338 57 Y C -0.697 175.154 175.900 -0.081 0.000 0.992 57 Y CA -0.480 57.599 58.100 -0.037 0.000 1.121 57 Y CB 1.022 39.470 38.460 -0.019 0.000 1.184 57 Y HN 0.766 nan 8.280 nan 0.000 0.469 58 R N 2.061 122.118 120.500 -0.739 0.000 2.905 58 R HA 0.564 4.905 4.340 0.000 0.000 0.260 58 R C -1.303 174.542 176.300 -0.759 0.000 1.086 58 R CA -0.682 55.079 56.100 -0.565 0.000 0.978 58 R CB 1.321 31.419 30.300 -0.338 0.000 1.215 58 R HN 0.588 nan 8.270 nan 0.000 0.480 59 D N -0.978 119.183 120.400 -0.398 0.000 2.582 59 D HA 0.257 4.897 4.640 0.000 0.000 0.246 59 D C -1.024 175.178 176.300 -0.163 0.000 1.334 59 D CA -0.480 53.351 54.000 -0.282 0.000 0.805 59 D CB 0.780 41.508 40.800 -0.121 0.000 1.087 59 D HN 0.408 nan 8.370 nan 0.000 0.499 60 S N -0.406 115.192 115.700 -0.170 0.000 2.552 60 S HA 0.502 4.972 4.470 0.000 0.000 0.272 60 S C -1.192 173.308 174.600 -0.167 0.000 1.150 60 S CA -0.893 57.228 58.200 -0.132 0.000 0.849 60 S CB 1.287 64.429 63.200 -0.097 0.000 1.113 60 S HN 0.186 nan 8.310 nan 0.000 0.458 61 I N 1.548 122.012 120.570 -0.178 0.000 2.418 61 I HA 0.408 4.578 4.170 0.000 0.000 0.287 61 I C -0.142 175.856 176.117 -0.198 0.000 1.008 61 I CA -0.712 60.432 61.300 -0.261 0.000 1.104 61 I CB 1.776 39.527 38.000 -0.414 0.000 1.264 61 I HN 0.449 nan 8.210 nan 0.000 0.438 62 K N 4.528 124.825 120.400 -0.173 0.000 2.416 62 K HA 0.017 4.337 4.320 0.000 0.000 0.283 62 K C 1.085 177.614 176.600 -0.118 0.000 1.037 62 K CA -0.154 56.063 56.287 -0.116 0.000 0.995 62 K CB 0.802 33.248 32.500 -0.089 0.000 0.938 62 K HN 0.368 nan 8.250 nan 0.000 0.475 63 K N 2.122 122.474 120.400 -0.081 0.000 2.259 63 K HA -0.212 4.108 4.320 0.000 0.000 0.206 63 K C 1.021 177.588 176.600 -0.055 0.000 1.044 63 K CA 2.291 58.542 56.287 -0.060 0.000 0.931 63 K CB -0.122 32.363 32.500 -0.025 0.000 0.726 63 K HN 0.747 nan 8.250 nan 0.000 0.467 64 T N 0.615 115.136 114.554 -0.056 0.000 2.614 64 T HA -0.147 4.203 4.350 0.000 0.000 0.263 64 T C 1.342 176.023 174.700 -0.032 0.000 1.055 64 T CA 1.591 63.667 62.100 -0.041 0.000 1.162 64 T CB -0.334 68.512 68.868 -0.037 0.000 0.863 64 T HN 0.391 nan 8.240 nan 0.000 0.414 65 E N 0.809 120.974 120.200 -0.059 0.000 2.136 65 E HA -0.191 4.159 4.350 0.000 0.000 0.208 65 E C 2.248 178.875 176.600 0.045 0.000 1.035 65 E CA 1.321 57.698 56.400 -0.037 0.000 0.838 65 E CB -0.452 29.139 29.700 -0.183 0.000 0.748 65 E HN 0.401 nan 8.360 nan 0.000 0.459 66 I N 1.865 122.422 120.570 -0.023 0.000 2.127 66 I HA -0.269 3.901 4.170 0.000 0.000 0.241 66 I C 2.044 178.225 176.117 0.107 0.000 1.075 66 I CA 1.297 62.659 61.300 0.104 0.000 1.334 66 I CB -1.397 36.619 38.000 0.026 0.000 1.040 66 I HN 0.144 nan 8.210 nan 0.000 0.405 67 N N 0.857 119.583 118.700 0.043 0.000 2.058 67 N HA -0.222 4.518 4.740 0.000 0.000 0.191 67 N C 1.861 177.395 175.510 0.040 0.000 1.037 67 N CA 1.315 54.382 53.050 0.028 0.000 0.848 67 N CB -0.337 38.148 38.487 -0.004 0.000 1.021 67 N HN 0.460 nan 8.380 nan 0.000 0.422 68 E N 0.772 121.000 120.200 0.046 0.000 2.070 68 E HA -0.187 4.163 4.350 0.000 0.000 0.197 68 E C 1.883 178.526 176.600 0.072 0.000 1.004 68 E CA 1.339 57.770 56.400 0.052 0.000 0.805 68 E CB -0.036 29.699 29.700 0.059 0.000 0.744 68 E HN 0.357 nan 8.360 nan 0.000 0.451 69 A N 0.667 123.559 122.820 0.122 0.000 1.902 69 A HA -0.160 4.160 4.320 0.000 0.000 0.217 69 A C 2.166 179.787 177.584 0.061 0.000 1.181 69 A CA 1.035 53.142 52.037 0.115 0.000 0.623 69 A CB -0.551 18.581 19.000 0.219 0.000 0.818 69 A HN 0.264 nan 8.150 nan 0.000 0.443 70 L N -0.920 120.341 121.223 0.062 0.000 2.093 70 L HA -0.173 4.167 4.340 0.000 0.000 0.208 70 L C 2.554 179.436 176.870 0.019 0.000 1.085 70 L CA 1.551 56.411 54.840 0.033 0.000 0.755 70 L CB -0.387 41.691 42.059 0.031 0.000 0.904 70 L HN 0.398 nan 8.230 nan 0.000 0.435 71 K N -0.141 120.270 120.400 0.019 0.000 2.057 71 K HA -0.184 4.136 4.320 0.000 0.000 0.207 71 K C 2.055 178.660 176.600 0.009 0.000 1.049 71 K CA 1.049 57.343 56.287 0.010 0.000 0.931 71 K CB -0.047 32.458 32.500 0.008 0.000 0.714 71 K HN -0.010 nan 8.250 nan 0.000 0.440 72 K N 1.041 121.450 120.400 0.015 0.000 2.160 72 K HA -0.089 4.231 4.320 0.000 0.000 0.206 72 K C 1.803 178.406 176.600 0.004 0.000 1.047 72 K CA 1.229 57.522 56.287 0.010 0.000 0.930 72 K CB -0.232 32.277 32.500 0.016 0.000 0.720 72 K HN 0.197 nan 8.250 nan 0.000 0.450 73 I N -0.644 119.928 120.570 0.003 0.000 2.296 73 I HA -0.077 4.093 4.170 0.000 0.000 0.242 73 I C 0.540 176.657 176.117 0.001 0.000 1.087 73 I CA 0.674 61.973 61.300 -0.000 0.000 1.393 73 I CB 0.282 38.279 38.000 -0.004 0.000 1.093 73 I HN 0.105 nan 8.210 nan 0.000 0.421 74 D N -0.513 119.889 120.400 0.002 0.000 2.977 74 D HA 0.142 4.782 4.640 0.000 0.000 0.220 74 D C -2.158 174.143 176.300 0.002 0.000 1.267 74 D CA -1.535 52.466 54.000 0.001 0.000 0.884 74 D CB 2.631 43.432 40.800 0.002 0.000 1.667 74 D HN -0.198 nan 8.370 nan 0.000 0.536 75 P HA -0.107 nan 4.420 nan 0.000 0.216 75 P C 0.567 177.867 177.300 -0.001 0.000 1.150 75 P CA 0.960 64.060 63.100 -0.001 0.000 0.837 75 P CB 0.542 32.241 31.700 -0.002 0.000 0.786 76 D N -0.403 119.998 120.400 0.001 0.000 2.371 76 D HA 0.051 4.691 4.640 0.000 0.000 0.221 76 D C 1.101 177.403 176.300 0.003 0.000 0.986 76 D CA 0.547 54.548 54.000 0.002 0.000 0.899 76 D CB 0.025 40.827 40.800 0.003 0.000 0.902 76 D HN 0.286 nan 8.370 nan 0.000 0.530 77 L N -0.648 120.577 121.223 0.003 0.000 2.358 77 L HA 0.422 4.762 4.340 0.000 0.000 0.268 77 L C 1.095 177.967 176.870 0.003 0.000 1.032 77 L CA -0.846 53.996 54.840 0.005 0.000 0.805 77 L CB 1.269 43.331 42.059 0.005 0.000 1.253 77 L HN -0.009 nan 8.230 nan 0.000 0.452 78 G N 0.942 109.745 108.800 0.005 0.000 2.325 78 G HA2 -0.130 3.830 3.960 0.000 0.000 0.274 78 G HA3 -0.130 3.830 3.960 0.000 0.000 0.274 78 G C 0.350 175.241 174.900 -0.015 0.000 0.921 78 G CA 0.419 45.520 45.100 0.001 0.000 1.340 78 G HN 1.104 nan 8.290 nan 0.000 0.447 79 G N 0.131 108.915 108.800 -0.027 0.000 4.803 79 G HA2 0.676 4.636 3.960 0.000 0.000 0.266 79 G HA3 0.676 4.636 3.960 0.000 0.000 0.266 79 G C 0.042 174.884 174.900 -0.096 0.000 1.111 79 G CA 0.715 45.785 45.100 -0.050 0.000 0.874 79 G HN 1.512 nan 8.290 nan 0.000 0.555 80 T N -1.643 112.834 114.554 -0.128 0.000 3.071 80 T HA 0.681 5.031 4.350 0.000 0.000 0.311 80 T C -1.201 173.314 174.700 -0.308 0.000 1.042 80 T CA -0.630 61.304 62.100 -0.275 0.000 1.028 80 T CB 2.157 70.922 68.868 -0.171 0.000 1.068 80 T HN 0.221 nan 8.240 nan 0.000 0.451 81 L N 3.676 124.603 121.223 -0.494 0.000 2.541 81 L HA 0.521 4.861 4.340 0.000 0.000 0.266 81 L C -0.787 175.825 176.870 -0.429 0.000 0.966 81 L CA -0.923 53.730 54.840 -0.311 0.000 0.871 81 L CB 1.268 43.233 42.059 -0.156 0.000 1.232 81 L HN 0.799 nan 8.230 nan 0.000 0.408 82 F N 3.244 123.196 119.950 0.003 0.000 2.505 82 F HA 0.171 4.698 4.527 0.000 0.000 0.289 82 F C 0.997 176.797 175.800 0.001 0.000 1.101 82 F CA 0.071 58.073 58.000 0.003 0.000 1.446 82 F CB 0.603 39.605 39.000 0.005 0.000 1.123 82 F HN 0.128 nan 8.300 nan 0.000 0.564 83 V N -0.184 119.824 119.914 0.156 0.000 2.320 83 V HA 0.182 4.302 4.120 0.000 0.000 0.257 83 V C 0.878 176.997 176.094 0.042 0.000 0.996 83 V CA -0.569 61.784 62.300 0.089 0.000 0.928 83 V CB 0.117 31.990 31.823 0.083 0.000 1.169 83 V HN 0.182 nan 8.190 nan 0.000 0.475 84 S N 3.005 118.716 115.700 0.019 0.000 2.615 84 S HA -0.358 4.112 4.470 0.000 0.000 0.330 84 S C 1.819 176.416 174.600 -0.005 0.000 1.300 84 S CA 2.808 61.007 58.200 -0.002 0.000 1.166 84 S CB -0.453 62.744 63.200 -0.005 0.000 1.246 84 S HN 1.006 nan 8.310 nan 0.000 0.442 85 N N 1.796 120.496 118.700 0.000 0.000 2.501 85 N HA -0.028 4.712 4.740 0.000 0.000 0.195 85 N C -0.274 175.233 175.510 -0.006 0.000 1.213 85 N CA 0.502 53.548 53.050 -0.006 0.000 0.864 85 N CB -0.441 38.043 38.487 -0.004 0.000 0.999 85 N HN 0.501 nan 8.380 nan 0.000 0.454 86 S N 0.877 116.579 115.700 0.003 0.000 2.549 86 S HA 0.298 4.768 4.470 0.000 0.000 0.286 86 S C 0.345 174.936 174.600 -0.015 0.000 1.314 86 S CA -0.610 57.593 58.200 0.006 0.000 1.062 86 S CB 0.838 64.055 63.200 0.028 0.000 0.865 86 S HN 0.498 nan 8.310 nan 0.000 0.498 87 S N 1.139 116.829 115.700 -0.017 0.000 2.596 87 S HA 0.649 5.119 4.470 0.000 0.000 0.270 87 S C -1.097 173.484 174.600 -0.032 0.000 1.155 87 S CA -1.140 57.035 58.200 -0.041 0.000 0.827 87 S CB 0.760 63.928 63.200 -0.052 0.000 1.130 87 S HN 0.555 nan 8.310 nan 0.000 0.467 88 I N 1.353 121.892 120.570 -0.052 0.000 2.321 88 I HA 0.506 4.676 4.170 0.000 0.000 0.291 88 I C 0.014 176.111 176.117 -0.033 0.000 0.998 88 I CA -0.461 60.823 61.300 -0.027 0.000 1.227 88 I CB 0.973 38.955 38.000 -0.030 0.000 1.368 88 I HN 0.880 nan 8.210 nan 0.000 0.466 89 K N 7.912 128.307 120.400 -0.009 0.000 2.530 89 K HA 0.488 4.808 4.320 0.000 0.000 0.230 89 K C -2.663 173.940 176.600 0.005 0.000 1.002 89 K CA -1.392 54.885 56.287 -0.017 0.000 1.014 89 K CB 1.100 33.592 32.500 -0.014 0.000 1.286 89 K HN 0.248 nan 8.250 nan 0.000 0.480 90 P HA 0.109 nan 4.420 nan 0.000 0.276 90 P C -0.393 176.905 177.300 -0.003 0.000 1.253 90 P CA -0.176 62.928 63.100 0.007 0.000 0.766 90 P CB 1.142 32.824 31.700 -0.030 0.000 0.845 91 D N 3.025 123.436 120.400 0.018 0.000 2.370 91 D HA -0.214 4.426 4.640 0.000 0.000 0.190 91 D C 1.663 177.983 176.300 0.032 0.000 1.019 91 D CA 2.335 56.351 54.000 0.026 0.000 0.869 91 D CB -0.519 40.303 40.800 0.037 0.000 0.944 91 D HN 0.532 nan 8.370 nan 0.000 0.456 92 G N -1.080 107.734 108.800 0.024 0.000 3.562 92 G HA2 0.464 4.424 3.960 0.000 0.000 0.279 92 G HA3 0.464 4.424 3.960 0.000 0.000 0.279 92 G C 0.704 175.670 174.900 0.110 0.000 1.314 92 G CA 0.123 45.259 45.100 0.060 0.000 1.189 92 G HN 0.543 nan 8.290 nan 0.000 0.562 93 G N 0.175 109.015 108.800 0.066 0.000 2.668 93 G HA2 -0.226 3.734 3.960 0.000 0.000 0.266 93 G HA3 -0.226 3.734 3.960 0.000 0.000 0.266 93 G C -0.243 174.557 174.900 -0.166 0.000 1.328 93 G CA 0.224 45.264 45.100 -0.100 0.000 0.911 93 G HN 0.800 nan 8.290 nan 0.000 0.567 94 I N -1.325 119.019 120.570 -0.377 0.000 2.722 94 I HA 0.524 4.694 4.170 0.000 0.000 0.295 94 I C -0.247 175.790 176.117 -0.135 0.000 1.161 94 I CA -1.102 60.085 61.300 -0.188 0.000 1.032 94 I CB 2.393 40.300 38.000 -0.156 0.000 1.244 94 I HN 0.423 nan 8.210 nan 0.000 0.421 95 V N 4.234 124.167 119.914 0.031 0.000 2.495 95 V HA 0.485 4.605 4.120 0.000 0.000 0.298 95 V C -0.490 175.698 176.094 0.157 0.000 1.031 95 V CA -0.494 61.890 62.300 0.140 0.000 0.871 95 V CB 1.891 33.831 31.823 0.195 0.000 0.988 95 V HN 0.730 nan 8.190 nan 0.000 0.432 96 E N 2.163 122.481 120.200 0.197 0.000 2.343 96 E HA 0.704 5.054 4.350 0.000 0.000 0.270 96 E C -1.113 175.632 176.600 0.242 0.000 0.895 96 E CA -0.786 55.755 56.400 0.236 0.000 0.767 96 E CB 2.844 32.716 29.700 0.286 0.000 1.248 96 E HN 0.578 nan 8.360 nan 0.000 0.440 97 V N -0.960 118.955 119.914 0.002 0.000 2.975 97 V HA 0.543 4.664 4.120 0.000 0.000 0.318 97 V C -0.325 175.517 176.094 -0.418 0.000 1.077 97 V CA -0.932 61.110 62.300 -0.429 0.000 1.000 97 V CB 1.534 32.996 31.823 -0.602 0.000 1.066 97 V HN 0.577 nan 8.190 nan 0.000 0.452 98 K N 2.434 122.373 120.400 -0.769 0.000 2.316 98 K HA 0.291 4.611 4.320 0.000 0.000 0.267 98 K C -0.397 175.846 176.600 -0.594 0.000 1.025 98 K CA -0.546 55.117 56.287 -1.041 0.000 0.896 98 K CB 0.597 32.285 32.500 -1.354 0.000 1.124 98 K HN 1.046 nan 8.250 nan 0.000 0.451 99 D N 2.907 123.022 120.400 -0.474 0.000 2.360 99 D HA -0.044 4.596 4.640 0.000 0.000 0.242 99 D C 0.293 176.352 176.300 -0.401 0.000 1.184 99 D CA -0.134 53.630 54.000 -0.393 0.000 0.930 99 D CB 0.848 41.444 40.800 -0.342 0.000 1.161 99 D HN 0.435 nan 8.370 nan 0.000 0.447 100 D N -0.178 119.934 120.400 -0.480 0.000 2.239 100 D HA -0.224 4.416 4.640 0.000 0.000 0.202 100 D C 0.865 177.006 176.300 -0.264 0.000 0.993 100 D CA 1.297 55.044 54.000 -0.422 0.000 0.874 100 D CB -0.356 40.118 40.800 -0.544 0.000 0.922 100 D HN 0.573 nan 8.370 nan 0.000 0.464 101 Y N -1.042 119.196 120.300 -0.102 0.000 2.532 101 Y HA 0.315 4.865 4.550 0.000 0.000 0.283 101 Y C 1.842 177.679 175.900 -0.105 0.000 1.181 101 Y CA -0.362 57.686 58.100 -0.086 0.000 1.256 101 Y CB 0.349 38.770 38.460 -0.065 0.000 1.112 101 Y HN -0.045 nan 8.280 nan 0.000 0.521 102 G N 0.035 108.790 108.800 -0.075 0.000 2.168 102 G HA2 -0.261 3.699 3.960 0.000 0.000 0.263 102 G HA3 -0.261 3.699 3.960 0.000 0.000 0.263 102 G C 0.112 174.901 174.900 -0.185 0.000 0.977 102 G CA 0.166 45.183 45.100 -0.139 0.000 0.659 102 G HN 0.302 nan 8.290 nan 0.000 0.533 103 E N -1.195 118.906 120.200 -0.165 0.000 2.292 103 E HA 0.616 4.966 4.350 0.000 0.000 0.258 103 E C -0.275 176.147 176.600 -0.297 0.000 1.115 103 E CA -0.836 55.506 56.400 -0.097 0.000 0.929 103 E CB 0.559 30.268 29.700 0.016 0.000 1.161 103 E HN 0.317 nan 8.360 nan 0.000 0.453 104 W N 0.783 122.084 121.300 0.001 0.000 2.529 104 W HA 0.343 5.004 4.660 0.001 0.000 0.321 104 W C 0.285 176.794 176.519 -0.016 0.000 1.047 104 W CA -0.621 56.714 57.345 -0.017 0.000 1.216 104 W CB 1.059 30.526 29.460 0.011 0.000 1.357 104 W HN -0.049 nan 8.180 nan 0.000 0.489 105 R N 2.147 122.731 120.500 0.139 0.000 2.589 105 R HA 0.545 4.886 4.340 0.000 0.000 0.293 105 R C -0.796 175.581 176.300 0.130 0.000 0.963 105 R CA -1.215 54.934 56.100 0.081 0.000 0.905 105 R CB 0.895 31.200 30.300 0.008 0.000 1.144 105 R HN 0.298 nan 8.270 nan 0.000 0.459 106 V N 2.077 122.057 119.914 0.109 0.000 2.555 106 V HA 0.084 4.204 4.120 0.000 0.000 0.286 106 V C 1.187 177.379 176.094 0.164 0.000 1.044 106 V CA -0.182 62.194 62.300 0.126 0.000 1.026 106 V CB 1.091 32.963 31.823 0.081 0.000 0.981 106 V HN 0.578 nan 8.190 nan 0.000 0.480 107 V N 4.096 124.094 119.914 0.141 0.000 3.359 107 V HA 0.378 4.499 4.120 0.000 0.000 0.245 107 V C -0.018 176.122 176.094 0.078 0.000 1.247 107 V CA 0.356 62.738 62.300 0.137 0.000 1.145 107 V CB 0.964 32.869 31.823 0.138 0.000 0.906 107 V HN 0.639 nan 8.190 nan 0.000 0.464 108 L N 0.275 121.526 121.223 0.046 0.000 2.588 108 L HA 0.641 4.981 4.340 0.000 0.000 0.263 108 L C -1.545 175.292 176.870 -0.055 0.000 0.935 108 L CA -0.134 54.696 54.840 -0.017 0.000 0.891 108 L CB 2.196 44.248 42.059 -0.013 0.000 1.318 108 L HN -0.133 nan 8.230 nan 0.000 0.409 109 V N 4.570 124.388 119.914 -0.160 0.000 2.357 109 V HA 0.860 4.980 4.120 0.000 0.000 0.281 109 V C 0.073 175.909 176.094 -0.430 0.000 1.015 109 V CA -0.199 61.946 62.300 -0.259 0.000 0.827 109 V CB 1.281 32.930 31.823 -0.290 0.000 1.018 109 V HN 0.894 nan 8.190 nan 0.000 0.432 110 A N 4.082 126.753 122.820 -0.249 0.000 2.325 110 A HA 0.952 5.272 4.320 0.000 0.000 0.333 110 A C -0.447 177.040 177.584 -0.162 0.000 1.155 110 A CA -0.536 51.385 52.037 -0.193 0.000 0.814 110 A CB 1.575 20.585 19.000 0.017 0.000 1.206 110 A HN 0.832 nan 8.150 nan 0.000 0.482 111 E N 0.013 120.149 120.200 -0.107 0.000 2.352 111 E HA 0.613 4.964 4.350 0.000 0.000 0.280 111 E C -1.299 175.359 176.600 0.098 0.000 0.930 111 E CA -0.552 55.841 56.400 -0.012 0.000 0.765 111 E CB 1.982 31.665 29.700 -0.028 0.000 1.219 111 E HN 1.114 nan 8.360 nan 0.000 0.434 112 A N 3.377 126.278 122.820 0.135 0.000 2.398 112 A HA 0.729 5.050 4.320 0.000 0.000 0.301 112 A C -1.350 176.379 177.584 0.241 0.000 1.041 112 A CA -0.799 51.358 52.037 0.200 0.000 0.711 112 A CB 1.405 20.530 19.000 0.208 0.000 1.240 112 A HN 0.392 nan 8.150 nan 0.000 0.420 113 K N 0.472 121.018 120.400 0.242 0.000 2.208 113 K HA 0.649 4.970 4.320 0.000 0.000 0.247 113 K C -0.695 176.171 176.600 0.443 0.000 0.953 113 K CA -0.404 56.068 56.287 0.308 0.000 0.837 113 K CB 1.047 33.669 32.500 0.203 0.000 1.131 113 K HN 0.690 nan 8.250 nan 0.000 0.431 114 H N -0.002 119.203 119.070 0.226 0.000 2.510 114 H HA 0.192 4.748 4.556 0.000 0.000 0.266 114 H C -0.644 174.828 175.328 0.240 0.000 1.146 114 H CA -0.301 55.891 56.048 0.240 0.000 0.993 114 H CB 0.362 30.222 29.762 0.162 0.000 1.727 114 H HN 0.331 nan 8.280 nan 0.000 0.590 115 Q N 0.979 121.015 119.800 0.393 0.000 2.239 115 Q HA 0.296 4.636 4.340 0.000 0.000 0.286 115 Q C 0.445 176.482 176.000 0.061 0.000 1.102 115 Q CA 1.038 56.961 55.803 0.199 0.000 0.936 115 Q CB 0.549 29.376 28.738 0.148 0.000 1.127 115 Q HN 0.790 nan 8.270 nan 0.000 0.380 116 G N 2.100 110.924 108.800 0.041 0.000 2.563 116 G HA2 0.026 3.986 3.960 0.000 0.000 0.068 116 G HA3 0.026 3.986 3.960 0.000 0.000 0.068 116 G C -0.949 173.967 174.900 0.027 0.000 1.001 116 G CA -0.129 44.974 45.100 0.004 0.000 1.188 116 G HN 0.539 nan 8.290 nan 0.000 0.512 117 K N 0.192 120.617 120.400 0.042 0.000 3.244 117 K HA -0.126 4.194 4.320 0.000 0.000 0.269 117 K C -0.638 175.976 176.600 0.022 0.000 1.150 117 K CA 1.039 57.352 56.287 0.042 0.000 0.799 117 K CB -1.469 31.060 32.500 0.049 0.000 1.286 117 K HN 0.478 nan 8.250 nan 0.000 0.488 118 D N 0.043 120.452 120.400 0.015 0.000 2.514 118 D HA 0.170 4.810 4.640 0.000 0.000 0.225 118 D C 1.174 177.480 176.300 0.009 0.000 1.159 118 D CA 0.407 54.411 54.000 0.007 0.000 0.823 118 D CB 0.493 41.292 40.800 -0.003 0.000 1.097 118 D HN 0.537 nan 8.370 nan 0.000 0.519 119 I N -0.329 120.250 120.570 0.014 0.000 4.922 119 I HA 0.148 4.318 4.170 0.000 0.000 0.331 119 I C -0.487 175.638 176.117 0.014 0.000 1.260 119 I CA -0.074 61.233 61.300 0.012 0.000 1.366 119 I CB 1.243 39.250 38.000 0.012 0.000 1.386 119 I HN -0.274 nan 8.210 nan 0.000 0.483 120 I N 2.638 123.220 120.570 0.021 0.000 2.474 120 I HA 0.250 4.420 4.170 0.000 0.000 0.287 120 I C 0.737 176.866 176.117 0.021 0.000 1.048 120 I CA -0.046 61.267 61.300 0.022 0.000 1.383 120 I CB 0.208 38.228 38.000 0.033 0.000 1.412 120 I HN 0.209 nan 8.210 nan 0.000 0.531 131 R N 1.265 121.765 120.500 -0.000 0.000 2.641 131 R HA 0.613 4.953 4.340 0.000 0.000 0.269 131 R C 0.179 176.480 176.300 0.002 0.000 1.074 131 R CA 0.327 56.427 56.100 0.001 0.000 1.133 131 R CB 0.492 30.793 30.300 0.001 0.000 1.029 131 R HN 0.724 nan 8.270 nan 0.000 0.488 132 G N 0.615 109.417 108.800 0.003 0.000 2.890 132 G HA2 -0.026 3.934 3.960 0.000 0.000 0.189 132 G HA3 -0.026 3.934 3.960 0.000 0.000 0.189 132 G C 0.239 175.141 174.900 0.004 0.000 1.342 132 G CA 0.241 45.343 45.100 0.003 0.000 1.026 132 G HN 0.869 nan 8.290 nan 0.000 0.579 133 D N -0.957 119.445 120.400 0.004 0.000 2.190 133 D HA -0.123 4.517 4.640 0.000 0.000 0.200 133 D C 0.740 177.044 176.300 0.006 0.000 0.992 133 D CA 1.112 55.115 54.000 0.005 0.000 0.854 133 D CB 0.277 41.080 40.800 0.005 0.000 0.936 133 D HN 0.154 nan 8.370 nan 0.000 0.462 134 Q N 1.106 120.909 119.800 0.006 0.000 2.416 134 Q HA 0.232 4.572 4.340 0.000 0.000 0.279 134 Q C -1.074 174.930 176.000 0.006 0.000 1.101 134 Q CA -0.864 54.943 55.803 0.007 0.000 0.830 134 Q CB 1.866 30.610 28.738 0.010 0.000 1.402 134 Q HN 0.108 nan 8.270 nan 0.000 0.445 135 D N 0.808 121.211 120.400 0.006 0.000 2.278 135 D HA -0.063 4.577 4.640 0.000 0.000 0.234 135 D C 0.204 176.506 176.300 0.003 0.000 1.344 135 D CA -0.294 53.708 54.000 0.004 0.000 0.892 135 D CB 0.117 40.920 40.800 0.005 0.000 1.204 135 D HN 0.506 nan 8.370 nan 0.000 0.489 136 L N -0.638 120.586 121.223 0.001 0.000 2.453 136 L HA 0.141 4.481 4.340 0.000 0.000 0.272 136 L C -0.617 176.252 176.870 -0.001 0.000 1.182 136 L CA -0.113 54.726 54.840 -0.001 0.000 0.858 136 L CB 0.223 42.280 42.059 -0.003 0.000 1.120 136 L HN 0.351 nan 8.230 nan 0.000 0.474 137 M N 6.464 126.063 119.600 -0.001 0.000 2.435 137 M HA 0.352 4.833 4.480 0.000 0.000 0.344 137 M C 0.500 176.796 176.300 -0.007 0.000 1.329 137 M CA -0.102 55.197 55.300 -0.002 0.000 1.320 137 M CB -0.381 32.221 32.600 0.002 0.000 1.309 137 M HN 0.851 nan 8.290 nan 0.000 0.451 138 A N 1.398 124.211 122.820 -0.013 0.000 1.690 138 A HA 0.831 5.151 4.320 0.000 0.000 0.213 138 A C 0.365 177.931 177.584 -0.030 0.000 1.785 138 A CA 0.624 52.650 52.037 -0.019 0.000 1.230 138 A CB 0.417 19.408 19.000 -0.016 0.000 1.175 138 A HN 0.686 nan 8.150 nan 0.000 0.468 139 A N -1.315 121.488 122.820 -0.029 0.000 2.605 139 A HA 0.694 5.014 4.320 0.000 0.000 0.294 139 A C -0.265 177.302 177.584 -0.029 0.000 1.062 139 A CA 0.086 52.099 52.037 -0.040 0.000 0.682 139 A CB 0.598 19.576 19.000 -0.038 0.000 1.278 139 A HN 1.800 nan 8.150 nan 0.000 0.410 140 G N -0.593 108.186 108.800 -0.034 0.000 2.682 140 G HA2 0.533 4.493 3.960 0.000 0.000 0.290 140 G HA3 0.533 4.493 3.960 0.000 0.000 0.290 140 G C -0.729 174.167 174.900 -0.006 0.000 1.425 140 G CA -0.046 45.046 45.100 -0.013 0.000 0.807 140 G HN 1.342 nan 8.290 nan 0.000 0.482 141 N N -1.208 117.501 118.700 0.015 0.000 2.291 141 N HA 0.333 5.073 4.740 0.000 0.000 0.244 141 N C 1.395 176.939 175.510 0.057 0.000 1.216 141 N CA 0.675 53.744 53.050 0.033 0.000 0.879 141 N CB 1.302 39.804 38.487 0.026 0.000 1.167 141 N HN 0.547 nan 8.380 nan 0.000 0.515 142 A N 0.943 123.801 122.820 0.063 0.000 2.024 142 A HA -0.123 4.197 4.320 0.000 0.000 0.220 142 A C 1.804 179.459 177.584 0.117 0.000 1.164 142 A CA 1.498 53.585 52.037 0.083 0.000 0.643 142 A CB -0.730 18.323 19.000 0.089 0.000 0.806 142 A HN 0.458 nan 8.150 nan 0.000 0.451 143 I N -1.539 119.125 120.570 0.156 0.000 2.676 143 I HA -0.075 4.096 4.170 0.000 0.000 0.259 143 I C 1.576 177.777 176.117 0.139 0.000 1.194 143 I CA 1.244 62.661 61.300 0.195 0.000 1.473 143 I CB -0.952 37.258 38.000 0.351 0.000 1.096 143 I HN 0.263 nan 8.210 nan 0.000 0.443 144 E N 1.447 121.712 120.200 0.109 0.000 2.331 144 E HA -0.163 4.188 4.350 0.000 0.000 0.199 144 E C 1.925 178.580 176.600 0.091 0.000 1.008 144 E CA 0.528 56.980 56.400 0.086 0.000 0.843 144 E CB -0.260 29.477 29.700 0.062 0.000 0.761 144 E HN 0.547 nan 8.360 nan 0.000 0.507 145 R N 0.318 120.875 120.500 0.096 0.000 2.285 145 R HA -0.005 4.335 4.340 0.000 0.000 0.213 145 R C 1.592 177.963 176.300 0.118 0.000 1.068 145 R CA 0.509 56.673 56.100 0.106 0.000 1.004 145 R CB -0.033 30.322 30.300 0.091 0.000 0.873 145 R HN 0.004 nan 8.270 nan 0.000 0.467 146 S N 0.794 116.554 115.700 0.100 0.000 2.795 146 S HA -0.120 4.350 4.470 0.000 0.000 0.236 146 S C 1.193 175.824 174.600 0.052 0.000 0.973 146 S CA 0.716 58.961 58.200 0.074 0.000 0.982 146 S CB -0.569 62.667 63.200 0.062 0.000 0.786 146 S HN 0.545 nan 8.310 nan 0.000 0.538 147 H N 2.344 121.419 119.070 0.008 0.000 2.253 147 H HA -0.120 4.436 4.556 0.000 0.000 0.296 147 H C 2.104 177.428 175.328 -0.007 0.000 1.074 147 H CA 2.222 58.267 56.048 -0.006 0.000 1.263 147 H CB -0.196 29.567 29.762 0.001 0.000 1.363 147 H HN 0.302 nan 8.280 nan 0.000 0.489 148 K N -0.186 120.178 120.400 -0.060 0.000 1.977 148 K HA -0.219 4.101 4.320 0.000 0.000 0.218 148 K C 2.117 178.657 176.600 -0.101 0.000 1.051 148 K CA 1.846 58.066 56.287 -0.112 0.000 0.953 148 K CB -0.224 32.336 32.500 0.101 0.000 0.727 148 K HN 0.298 nan 8.250 nan 0.000 0.445 149 N N 0.629 119.327 118.700 -0.002 0.000 2.272 149 N HA -0.119 4.621 4.740 0.000 0.000 0.185 149 N C 1.706 177.227 175.510 0.017 0.000 1.014 149 N CA 1.127 54.211 53.050 0.056 0.000 0.870 149 N CB -0.051 38.517 38.487 0.136 0.000 0.975 149 N HN 0.330 nan 8.380 nan 0.000 0.433 150 I N -0.663 119.815 120.570 -0.153 0.000 2.522 150 I HA -0.079 4.091 4.170 0.000 0.000 0.240 150 I C 1.891 177.910 176.117 -0.164 0.000 1.078 150 I CA 0.315 61.404 61.300 -0.351 0.000 1.422 150 I CB -0.329 37.396 38.000 -0.459 0.000 1.188 150 I HN -0.063 nan 8.210 nan 0.000 0.442 151 S N 0.860 116.443 115.700 -0.195 0.000 2.392 151 S HA -0.221 4.249 4.470 0.000 0.000 0.232 151 S C 1.838 176.363 174.600 -0.124 0.000 1.041 151 S CA 1.469 59.554 58.200 -0.191 0.000 1.026 151 S CB -0.356 62.688 63.200 -0.260 0.000 0.845 151 S HN 0.389 nan 8.310 nan 0.000 0.465 152 E N 0.772 120.918 120.200 -0.090 0.000 2.051 152 E HA -0.075 4.275 4.350 0.000 0.000 0.192 152 E C 2.151 178.791 176.600 0.067 0.000 0.991 152 E CA 0.778 57.168 56.400 -0.018 0.000 0.799 152 E CB -0.305 29.388 29.700 -0.013 0.000 0.748 152 E HN 0.427 nan 8.360 nan 0.000 0.449 153 I N 1.029 121.676 120.570 0.128 0.000 2.202 153 I HA -0.168 4.002 4.170 0.000 0.000 0.242 153 I C 2.458 178.710 176.117 0.226 0.000 1.091 153 I CA 0.997 62.473 61.300 0.292 0.000 1.368 153 I CB -1.432 36.853 38.000 0.475 0.000 1.058 153 I HN -0.057 nan 8.210 nan 0.000 0.410 154 A N 0.990 123.801 122.820 -0.014 0.000 1.978 154 A HA -0.210 4.110 4.320 0.000 0.000 0.220 154 A C 2.101 179.540 177.584 -0.241 0.000 1.170 154 A CA 1.687 53.433 52.037 -0.485 0.000 0.636 154 A CB -0.628 17.827 19.000 -0.909 0.000 0.810 154 A HN 0.432 nan 8.150 nan 0.000 0.448 155 N N -1.080 117.563 118.700 -0.096 0.000 2.171 155 N HA -0.078 4.662 4.740 0.000 0.000 0.184 155 N C 1.458 176.993 175.510 0.041 0.000 1.021 155 N CA 1.253 54.279 53.050 -0.040 0.000 0.854 155 N CB -0.501 37.978 38.487 -0.013 0.000 0.994 155 N HN 0.622 nan 8.380 nan 0.000 0.426 156 F N 0.772 120.697 119.950 -0.041 0.000 2.333 156 F HA 0.016 4.544 4.527 0.000 0.000 0.300 156 F C 1.422 177.214 175.800 -0.012 0.000 1.083 156 F CA 0.824 58.817 58.000 -0.012 0.000 1.395 156 F CB 0.161 39.170 39.000 0.013 0.000 1.056 156 F HN -0.056 nan 8.300 nan 0.000 0.529 157 M N 0.184 119.678 119.600 -0.176 0.000 2.771 157 M HA 0.106 4.587 4.480 0.000 0.000 0.341 157 M C 0.798 176.980 176.300 -0.196 0.000 1.226 157 M CA -0.290 54.848 55.300 -0.269 0.000 0.955 157 M CB 0.610 33.105 32.600 -0.175 0.000 1.318 157 M HN 0.136 nan 8.290 nan 0.000 0.514 158 L N 0.366 121.498 121.223 -0.151 0.000 2.456 158 L HA -0.054 4.286 4.340 0.000 0.000 0.224 158 L C 1.942 178.764 176.870 -0.081 0.000 1.148 158 L CA 1.400 56.169 54.840 -0.118 0.000 0.825 158 L CB 0.090 42.100 42.059 -0.081 0.000 0.937 158 L HN 0.347 nan 8.230 nan 0.000 0.450 159 S N -3.040 112.609 115.700 -0.086 0.000 2.568 159 S HA 0.274 4.744 4.470 0.000 0.000 0.232 159 S C 0.476 175.064 174.600 -0.019 0.000 0.975 159 S CA -0.633 57.543 58.200 -0.040 0.000 0.949 159 S CB -0.049 63.127 63.200 -0.040 0.000 0.829 159 S HN 0.210 nan 8.310 nan 0.000 0.479 160 E N 1.262 121.437 120.200 -0.042 0.000 2.239 160 E HA 0.360 4.710 4.350 0.000 0.000 0.261 160 E C -0.601 176.048 176.600 0.081 0.000 1.016 160 E CA -0.485 55.930 56.400 0.025 0.000 0.882 160 E CB 1.676 31.331 29.700 -0.076 0.000 1.190 160 E HN 0.149 nan 8.360 nan 0.000 0.415 161 S N 0.429 116.260 115.700 0.218 0.000 2.506 161 S HA 0.121 4.591 4.470 0.000 0.000 0.245 161 S C -0.782 173.966 174.600 0.247 0.000 1.088 161 S CA -0.339 57.975 58.200 0.190 0.000 1.099 161 S CB -0.502 62.822 63.200 0.207 0.000 0.805 161 S HN 0.540 nan 8.310 nan 0.000 0.461 162 H N -2.964 116.123 119.070 0.028 0.000 3.024 162 H HA 0.456 5.012 4.556 0.000 0.000 0.324 162 H C -1.512 173.924 175.328 0.181 0.000 1.347 162 H CA -1.097 54.994 56.048 0.072 0.000 1.182 162 H CB 0.585 30.379 29.762 0.053 0.000 1.889 162 H HN 0.127 nan 8.280 nan 0.000 0.528 163 F N 3.223 123.141 119.950 -0.053 0.000 2.809 163 F HA 0.330 4.857 4.527 0.000 0.000 0.369 163 F C -2.433 173.387 175.800 0.032 0.000 1.225 163 F CA -2.389 55.567 58.000 -0.073 0.000 1.201 163 F CB 2.025 41.008 39.000 -0.029 0.000 1.527 163 F HN 0.395 nan 8.300 nan 0.000 0.565 164 P HA -0.084 nan 4.420 nan 0.000 0.249 164 P C -0.901 176.255 177.300 -0.240 0.000 1.686 164 P CA 0.374 63.431 63.100 -0.071 0.000 0.873 164 P CB -0.741 30.984 31.700 0.040 0.000 1.828 165 Y N 1.031 120.947 120.300 -0.641 0.000 2.350 165 Y HA 0.285 4.835 4.550 0.000 0.000 0.340 165 Y C -0.175 175.479 175.900 -0.410 0.000 1.006 165 Y CA -0.251 57.457 58.100 -0.654 0.000 1.166 165 Y CB 0.933 38.633 38.460 -1.265 0.000 1.168 165 Y HN -0.176 nan 8.280 nan 0.000 0.502 166 V N 7.913 127.543 119.914 -0.472 0.000 2.540 166 V HA 0.397 4.517 4.120 0.000 0.000 0.302 166 V C -0.595 175.245 176.094 -0.424 0.000 1.035 166 V CA -1.081 60.994 62.300 -0.375 0.000 0.873 166 V CB 1.773 33.345 31.823 -0.419 0.000 0.992 166 V HN 0.661 nan 8.190 nan 0.000 0.428 167 L N 4.583 125.593 121.223 -0.355 0.000 2.341 167 L HA 0.634 4.974 4.340 0.000 0.000 0.278 167 L C -1.483 175.120 176.870 -0.445 0.000 1.005 167 L CA -0.431 54.258 54.840 -0.252 0.000 0.818 167 L CB 1.931 43.953 42.059 -0.063 0.000 1.259 167 L HN 0.551 nan 8.230 nan 0.000 0.418 168 F N 4.869 124.726 119.950 -0.154 0.000 2.347 168 F HA 0.350 4.877 4.527 0.000 0.000 0.366 168 F C -0.187 175.546 175.800 -0.111 0.000 1.107 168 F CA -0.691 57.156 58.000 -0.255 0.000 1.058 168 F CB 1.168 39.810 39.000 -0.597 0.000 1.236 168 F HN 0.093 nan 8.300 nan 0.000 0.456 169 L N 3.166 124.427 121.223 0.063 0.000 2.326 169 L HA 0.436 4.776 4.340 0.000 0.000 0.278 169 L C -0.059 176.916 176.870 0.175 0.000 1.092 169 L CA -0.092 54.651 54.840 -0.162 0.000 0.810 169 L CB 1.291 42.874 42.059 -0.794 0.000 1.153 169 L HN 0.660 nan 8.230 nan 0.000 0.439 170 E N 1.540 121.839 120.200 0.165 0.000 2.307 170 E HA 0.590 4.940 4.350 0.000 0.000 0.280 170 E C -0.849 175.866 176.600 0.192 0.000 0.900 170 E CA -0.382 56.102 56.400 0.139 0.000 0.790 170 E CB 2.191 31.802 29.700 -0.149 0.000 1.261 170 E HN 0.812 nan 8.360 nan 0.000 0.405 171 G N 1.090 110.026 108.800 0.227 0.000 2.336 171 G HA2 0.035 3.996 3.960 0.000 0.000 0.300 171 G HA3 0.035 3.996 3.960 0.000 0.000 0.300 171 G C -0.374 174.574 174.900 0.080 0.000 1.375 171 G CA -0.169 45.023 45.100 0.153 0.000 0.885 171 G HN 0.466 nan 8.290 nan 0.000 0.599 172 S N -1.197 114.512 115.700 0.015 0.000 2.767 172 S HA 0.234 4.705 4.470 0.000 0.000 0.253 172 S C 0.673 175.226 174.600 -0.079 0.000 1.082 172 S CA 0.436 58.629 58.200 -0.011 0.000 1.148 172 S CB -0.365 62.832 63.200 -0.005 0.000 0.808 172 S HN 0.552 nan 8.310 nan 0.000 0.466 173 N N -0.289 118.299 118.700 -0.187 0.000 2.149 173 N HA 0.315 5.055 4.740 0.000 0.000 0.229 173 N C -0.607 174.654 175.510 -0.415 0.000 1.284 173 N CA -0.127 52.699 53.050 -0.375 0.000 0.864 173 N CB 0.521 38.626 38.487 -0.636 0.000 1.169 173 N HN 0.407 nan 8.380 nan 0.000 0.478 174 F N 1.955 121.944 119.950 0.065 0.000 2.701 174 F HA 0.407 4.934 4.527 0.000 0.000 0.315 174 F C -0.469 175.365 175.800 0.058 0.000 1.277 174 F CA -0.582 57.460 58.000 0.069 0.000 1.180 174 F CB 0.292 39.340 39.000 0.080 0.000 1.273 174 F HN -0.196 nan 8.300 nan 0.000 0.532 175 L N 1.015 122.347 121.223 0.181 0.000 2.292 175 L HA 0.280 4.620 4.340 0.000 0.000 0.284 175 L C 1.414 178.337 176.870 0.088 0.000 1.065 175 L CA -0.255 54.666 54.840 0.135 0.000 0.806 175 L CB 1.725 43.871 42.059 0.145 0.000 1.175 175 L HN 0.393 nan 8.230 nan 0.000 0.431 176 T N -1.243 113.274 114.554 -0.060 0.000 2.983 176 T HA 0.048 4.399 4.350 0.000 0.000 0.250 176 T C 0.515 174.799 174.700 -0.694 0.000 1.037 176 T CA -0.059 61.857 62.100 -0.307 0.000 1.142 176 T CB 0.042 68.802 68.868 -0.181 0.000 0.876 176 T HN 0.668 nan 8.240 nan 0.000 0.455 177 E N 1.308 121.330 120.200 -0.297 0.000 2.259 177 E HA 0.449 4.799 4.350 0.000 0.000 0.257 177 E C -0.629 176.039 176.600 0.113 0.000 0.998 177 E CA -1.196 55.108 56.400 -0.160 0.000 0.866 177 E CB 0.821 30.477 29.700 -0.073 0.000 1.220 177 E HN 0.149 nan 8.360 nan 0.000 0.415 178 N N 1.409 120.235 118.700 0.211 0.000 2.509 178 N HA 0.247 4.988 4.740 0.000 0.000 0.287 178 N C -0.784 174.779 175.510 0.088 0.000 1.121 178 N CA -0.449 52.713 53.050 0.187 0.000 0.977 178 N CB 1.118 39.703 38.487 0.163 0.000 1.167 178 N HN 0.669 nan 8.380 nan 0.000 0.476 179 I N -0.637 119.972 120.570 0.065 0.000 2.827 179 I HA 0.433 4.603 4.170 0.000 0.000 0.298 179 I C -1.574 174.559 176.117 0.027 0.000 1.235 179 I CA -0.530 60.791 61.300 0.035 0.000 1.021 179 I CB 1.586 39.600 38.000 0.024 0.000 1.259 179 I HN 0.434 nan 8.210 nan 0.000 0.427 180 S N 5.725 121.435 115.700 0.017 0.000 2.519 180 S HA 0.720 5.190 4.470 0.000 0.000 0.309 180 S C -0.988 173.616 174.600 0.007 0.000 1.100 180 S CA -0.478 57.728 58.200 0.012 0.000 1.059 180 S CB 1.024 64.230 63.200 0.010 0.000 1.008 180 S HN 0.548 nan 8.310 nan 0.000 0.478 181 I N 4.564 125.138 120.570 0.006 0.000 2.404 181 I HA 0.467 4.637 4.170 0.000 0.000 0.293 181 I C 0.404 176.522 176.117 0.003 0.000 0.992 181 I CA 0.169 61.472 61.300 0.004 0.000 1.149 181 I CB 1.668 39.671 38.000 0.004 0.000 1.315 181 I HN 0.606 nan 8.210 nan 0.000 0.446 182 T N 7.150 121.705 114.554 0.002 0.000 2.802 182 T HA 0.399 4.750 4.350 0.000 0.000 0.305 182 T C 0.141 174.841 174.700 0.001 0.000 1.053 182 T CA -0.356 61.745 62.100 0.001 0.000 1.058 182 T CB 0.433 69.301 68.868 0.000 0.000 0.988 182 T HN 0.736 nan 8.240 nan 0.000 0.539 183 R N 0.786 121.286 120.500 0.001 0.000 2.960 183 R HA 0.547 4.887 4.340 0.000 0.000 0.249 183 R C -2.091 174.210 176.300 0.001 0.000 1.192 183 R CA -1.741 54.360 56.100 0.001 0.000 1.035 183 R CB -0.133 30.168 30.300 0.001 0.000 1.234 183 R HN 0.231 nan 8.270 nan 0.000 0.493 184 P HA -0.149 nan 4.420 nan 0.000 0.213 184 P C -0.196 177.104 177.300 0.001 0.000 1.170 184 P CA 1.316 64.417 63.100 0.001 0.000 0.902 184 P CB -0.161 31.540 31.700 0.001 0.000 0.789 185 D N -1.312 119.088 120.400 0.000 0.000 2.564 185 D HA 0.346 4.986 4.640 0.000 0.000 0.226 185 D C 1.409 177.709 176.300 -0.000 0.000 1.149 185 D CA 0.296 54.296 54.000 0.000 0.000 0.994 185 D CB -0.718 40.082 40.800 -0.000 0.000 1.029 185 D HN 0.215 nan 8.370 nan 0.000 0.517 186 G N 3.272 112.072 108.800 -0.000 0.000 3.019 186 G HA2 -0.431 3.529 3.960 0.000 0.000 0.231 186 G HA3 -0.431 3.529 3.960 0.000 0.000 0.231 186 G C 0.899 175.799 174.900 -0.000 0.000 1.225 186 G CA 0.467 45.567 45.100 -0.000 0.000 0.845 186 G HN 0.548 nan 8.290 nan 0.000 0.527 187 R N 0.149 120.649 120.500 -0.000 0.000 2.500 187 R HA 0.275 4.615 4.340 0.000 0.000 0.281 187 R C 0.561 176.861 176.300 0.000 0.000 0.953 187 R CA 0.876 56.976 56.100 -0.000 0.000 1.108 187 R CB 0.728 31.027 30.300 -0.001 0.000 0.901 187 R HN 0.450 nan 8.270 nan 0.000 0.410 188 V N 6.402 126.316 119.914 0.000 0.000 2.370 188 V HA 0.122 4.242 4.120 0.000 0.000 0.279 188 V C -0.441 175.654 176.094 0.001 0.000 1.280 188 V CA -0.611 61.689 62.300 0.001 0.000 1.392 188 V CB 0.465 32.288 31.823 0.001 0.000 1.464 188 V HN 0.558 nan 8.190 nan 0.000 0.525 189 V N 3.141 123.056 119.914 0.001 0.000 2.890 189 V HA -0.126 3.994 4.120 0.000 0.000 0.294 189 V C 0.935 177.031 176.094 0.003 0.000 1.165 189 V CA 0.912 63.212 62.300 0.001 0.000 1.302 189 V CB -0.484 31.339 31.823 0.001 0.000 0.820 189 V HN 0.835 nan 8.190 nan 0.000 0.468 190 N N 5.563 124.264 118.700 0.001 0.000 2.589 190 N HA 0.339 5.079 4.740 0.000 0.000 0.232 190 N C -0.742 174.769 175.510 0.002 0.000 1.015 190 N CA -0.480 52.572 53.050 0.004 0.000 0.931 190 N CB 0.917 39.406 38.487 0.002 0.000 1.150 190 N HN 0.655 nan 8.380 nan 0.000 0.512 191 L N 2.453 123.681 121.223 0.009 0.000 2.283 191 L HA 0.273 4.613 4.340 0.000 0.000 0.287 191 L C 0.920 177.800 176.870 0.017 0.000 1.073 191 L CA -0.340 54.505 54.840 0.008 0.000 0.822 191 L CB 0.787 42.855 42.059 0.015 0.000 1.186 191 L HN 0.340 nan 8.230 nan 0.000 0.436 192 E N 2.565 122.757 120.200 -0.013 0.000 2.180 192 E HA -0.031 4.319 4.350 0.000 0.000 0.283 192 E C 0.683 177.241 176.600 -0.070 0.000 1.061 192 E CA -0.369 56.002 56.400 -0.048 0.000 0.861 192 E CB 0.625 30.265 29.700 -0.100 0.000 1.056 192 E HN 0.521 nan 8.360 nan 0.000 0.407 193 Y N 5.588 125.889 120.300 0.003 0.000 2.102 193 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 193 Y C 1.238 177.141 175.900 0.006 0.000 1.178 193 Y CA 2.074 60.178 58.100 0.007 0.000 1.146 193 Y CB -0.531 37.939 38.460 0.015 0.000 0.968 193 Y HN 0.514 nan 8.280 nan 0.000 0.504 194 N N 1.114 119.211 118.700 -1.005 0.000 2.410 194 N HA -0.018 4.722 4.740 0.000 0.000 0.231 194 N C -0.081 175.264 175.510 -0.275 0.000 1.172 194 N CA 0.571 53.247 53.050 -0.623 0.000 0.849 194 N CB -0.025 37.972 38.487 -0.817 0.000 1.116 194 N HN 0.325 nan 8.380 nan 0.000 0.485 195 S N -0.425 115.168 115.700 -0.178 0.000 2.528 195 S HA 0.366 4.836 4.470 0.000 0.000 0.277 195 S C 1.536 176.094 174.600 -0.069 0.000 1.297 195 S CA -0.359 57.778 58.200 -0.106 0.000 1.052 195 S CB 0.865 64.021 63.200 -0.074 0.000 0.917 195 S HN 0.410 nan 8.310 nan 0.000 0.492 196 G N 4.594 113.361 108.800 -0.057 0.000 2.446 196 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 196 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 196 G C 1.223 176.103 174.900 -0.033 0.000 1.168 196 G CA 1.033 46.110 45.100 -0.037 0.000 0.771 196 G HN 0.761 nan 8.290 nan 0.000 0.551 197 I N -0.465 120.085 120.570 -0.034 0.000 2.530 197 I HA -0.007 4.163 4.170 0.000 0.000 0.257 197 I C 1.876 177.970 176.117 -0.039 0.000 1.179 197 I CA 0.969 62.249 61.300 -0.032 0.000 1.440 197 I CB 0.107 38.091 38.000 -0.028 0.000 1.087 197 I HN 0.118 nan 8.210 nan 0.000 0.440 198 L N -0.395 120.803 121.223 -0.042 0.000 2.858 198 L HA 0.353 4.693 4.340 0.000 0.000 0.251 198 L C 0.317 177.149 176.870 -0.063 0.000 1.149 198 L CA 0.053 54.862 54.840 -0.051 0.000 0.955 198 L CB -0.329 41.708 42.059 -0.038 0.000 1.289 198 L HN 0.173 nan 8.230 nan 0.000 0.542 199 N N 0.280 118.954 118.700 -0.043 0.000 2.444 199 N HA 0.191 4.931 4.740 0.000 0.000 0.262 199 N C 0.146 175.632 175.510 -0.040 0.000 0.974 199 N CA -0.173 52.863 53.050 -0.023 0.000 0.933 199 N CB 1.037 39.558 38.487 0.056 0.000 1.137 199 N HN -0.042 nan 8.380 nan 0.000 0.498 200 R N 2.835 123.260 120.500 -0.125 0.000 2.472 200 R HA 0.083 4.423 4.340 0.000 0.000 0.279 200 R C 1.327 177.717 176.300 0.151 0.000 0.953 200 R CA -0.349 55.703 56.100 -0.080 0.000 1.088 200 R CB -0.479 29.674 30.300 -0.245 0.000 1.197 200 R HN 0.530 nan 8.270 nan 0.000 0.536 201 L N 1.261 122.644 121.223 0.267 0.000 2.131 201 L HA -0.099 4.241 4.340 0.000 0.000 0.210 201 L C 1.274 178.281 176.870 0.229 0.000 1.092 201 L CA 1.914 57.015 54.840 0.436 0.000 0.759 201 L CB -0.262 42.010 42.059 0.354 0.000 0.903 201 L HN -0.062 nan 8.230 nan 0.000 0.435 202 D N -0.743 119.750 120.400 0.154 0.000 2.350 202 D HA -0.102 4.538 4.640 0.000 0.000 0.216 202 D C 1.947 178.296 176.300 0.081 0.000 0.968 202 D CA 0.463 54.522 54.000 0.098 0.000 0.894 202 D CB 0.091 40.937 40.800 0.076 0.000 0.909 202 D HN 0.328 nan 8.370 nan 0.000 0.520 203 R N -0.432 120.132 120.500 0.105 0.000 2.200 203 R HA 0.045 4.385 4.340 0.000 0.000 0.208 203 R C 1.598 177.942 176.300 0.073 0.000 1.033 203 R CA 0.121 56.272 56.100 0.084 0.000 1.000 203 R CB -0.119 30.239 30.300 0.097 0.000 0.906 203 R HN 0.218 nan 8.270 nan 0.000 0.462 204 L N 0.685 121.962 121.223 0.089 0.000 2.354 204 L HA -0.005 4.335 4.340 0.000 0.000 0.212 204 L C 2.127 178.993 176.870 -0.006 0.000 1.091 204 L CA 1.414 56.278 54.840 0.040 0.000 0.828 204 L CB -0.684 41.394 42.059 0.032 0.000 0.973 204 L HN 0.175 nan 8.230 nan 0.000 0.461 205 T N -2.398 112.160 114.554 0.007 0.000 2.721 205 T HA -0.296 4.054 4.350 0.000 0.000 0.268 205 T C 1.910 176.574 174.700 -0.061 0.000 1.038 205 T CA 1.207 63.296 62.100 -0.019 0.000 1.145 205 T CB -0.799 68.073 68.868 0.007 0.000 0.858 205 T HN 0.281 nan 8.240 nan 0.000 0.459 206 A N 1.720 124.501 122.820 -0.064 0.000 2.131 206 A HA 0.307 4.627 4.320 0.000 0.000 0.220 206 A C 2.547 179.987 177.584 -0.239 0.000 1.158 206 A CA 1.422 53.386 52.037 -0.123 0.000 0.665 206 A CB -1.082 17.868 19.000 -0.083 0.000 0.795 206 A HN 0.752 nan 8.150 nan 0.000 0.460 207 A N 0.324 123.035 122.820 -0.182 0.000 2.239 207 A HA 0.016 4.336 4.320 0.000 0.000 0.209 207 A C 1.226 178.667 177.584 -0.240 0.000 1.171 207 A CA 1.256 53.167 52.037 -0.209 0.000 0.768 207 A CB -0.396 18.530 19.000 -0.124 0.000 0.790 207 A HN 0.746 nan 8.150 nan 0.000 0.478 208 N N -3.605 114.946 118.700 -0.247 0.000 2.116 208 N HA 0.030 4.771 4.740 0.000 0.000 0.230 208 N C -0.208 175.304 175.510 0.004 0.000 1.326 208 N CA -0.093 52.884 53.050 -0.121 0.000 0.867 208 N CB -0.647 37.822 38.487 -0.031 0.000 1.174 208 N HN 0.255 nan 8.380 nan 0.000 0.506 209 Y N 0.463 120.756 120.300 -0.012 0.000 4.134 209 Y HA -0.136 4.414 4.550 0.000 0.000 0.234 209 Y C 1.481 177.373 175.900 -0.013 0.000 1.200 209 Y CA 0.790 58.881 58.100 -0.016 0.000 1.958 209 Y CB -1.675 36.772 38.460 -0.021 0.000 1.605 209 Y HN 0.424 nan 8.280 nan 0.000 0.690 210 G N -1.089 107.750 108.800 0.066 0.000 2.184 210 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 210 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 210 G C 0.428 175.353 174.900 0.042 0.000 0.975 210 G CA 0.401 45.529 45.100 0.047 0.000 0.642 210 G HN 0.448 nan 8.290 nan 0.000 0.536 211 M N 1.359 120.992 119.600 0.055 0.000 2.167 211 M HA 0.256 4.736 4.480 0.000 0.000 0.300 211 M C -1.527 174.770 176.300 -0.005 0.000 1.171 211 M CA -1.168 54.152 55.300 0.034 0.000 1.171 211 M CB -0.365 32.269 32.600 0.055 0.000 1.396 211 M HN -0.039 nan 8.290 nan 0.000 0.466 212 P HA 0.042 nan 4.420 nan 0.000 0.260 212 P C -0.621 176.619 177.300 -0.100 0.000 1.185 212 P CA 0.680 63.752 63.100 -0.047 0.000 0.763 212 P CB -0.151 31.526 31.700 -0.040 0.000 0.776 213 I N 3.246 123.754 120.570 -0.102 0.000 2.754 213 I HA -0.057 4.114 4.170 0.000 0.000 0.285 213 I C 1.010 176.985 176.117 -0.237 0.000 1.166 213 I CA 0.150 61.357 61.300 -0.155 0.000 1.417 213 I CB -0.158 37.787 38.000 -0.091 0.000 1.382 213 I HN 0.477 nan 8.210 nan 0.000 0.588 214 N N 3.039 121.463 118.700 -0.460 0.000 2.681 214 N HA -0.177 4.563 4.740 0.000 0.000 0.259 214 N C -0.754 174.430 175.510 -0.543 0.000 1.066 214 N CA 0.685 53.318 53.050 -0.694 0.000 0.717 214 N CB -0.612 37.793 38.487 -0.137 0.000 0.885 214 N HN 0.623 nan 8.380 nan 0.000 0.547 215 S N 0.305 115.596 115.700 -0.683 0.000 2.535 215 S HA 0.271 4.741 4.470 0.000 0.000 0.272 215 S C -0.578 173.973 174.600 -0.082 0.000 1.149 215 S CA -0.841 57.235 58.200 -0.207 0.000 0.888 215 S CB 1.216 64.344 63.200 -0.119 0.000 1.110 215 S HN 0.341 nan 8.310 nan 0.000 0.463 216 N N 4.211 122.981 118.700 0.117 0.000 2.744 216 N HA 0.119 4.859 4.740 0.000 0.000 0.290 216 N C -0.244 175.310 175.510 0.073 0.000 1.206 216 N CA 0.020 53.158 53.050 0.148 0.000 1.119 216 N CB -0.775 37.800 38.487 0.147 0.000 1.449 216 N HN 0.624 nan 8.380 nan 0.000 0.514 217 L N 2.207 123.457 121.223 0.044 0.000 2.821 217 L HA 0.132 4.472 4.340 0.000 0.000 0.239 217 L C 1.686 178.597 176.870 0.069 0.000 1.391 217 L CA -0.430 54.438 54.840 0.046 0.000 1.231 217 L CB -0.423 41.656 42.059 0.034 0.000 1.598 217 L HN 0.553 nan 8.230 nan 0.000 0.428 218 C N 0.219 119.564 119.300 0.074 0.000 2.467 218 C HA 0.096 4.556 4.460 0.000 0.000 0.279 218 C C 1.433 176.504 174.990 0.135 0.000 1.347 218 C CA -0.072 59.004 59.018 0.098 0.000 1.748 218 C CB -0.262 27.531 27.740 0.088 0.000 1.977 218 C HN 0.461 nan 8.230 nan 0.000 0.501 219 I N 3.083 123.712 120.570 0.098 0.000 2.396 219 I HA 0.150 4.321 4.170 0.000 0.000 0.289 219 I C -0.426 175.728 176.117 0.061 0.000 1.056 219 I CA -0.113 61.242 61.300 0.092 0.000 1.365 219 I CB 0.306 38.345 38.000 0.065 0.000 1.407 219 I HN 0.303 nan 8.210 nan 0.000 0.509 220 N N 6.652 125.371 118.700 0.032 0.000 2.411 220 N HA -0.031 4.710 4.740 0.000 0.000 0.261 220 N C -0.145 175.262 175.510 -0.173 0.000 1.248 220 N CA 0.242 53.224 53.050 -0.114 0.000 0.885 220 N CB 0.492 38.817 38.487 -0.271 0.000 1.062 220 N HN 0.481 nan 8.380 nan 0.000 0.471 221 K N 3.389 123.687 120.400 -0.170 0.000 2.264 221 K HA 0.198 4.518 4.320 0.000 0.000 0.277 221 K C -0.960 175.532 176.600 -0.180 0.000 1.067 221 K CA -0.390 55.835 56.287 -0.104 0.000 0.900 221 K CB 0.067 32.533 32.500 -0.056 0.000 1.124 221 K HN 0.233 nan 8.250 nan 0.000 0.469 222 F N 4.518 124.451 119.950 -0.029 0.000 2.439 222 F HA 0.102 4.630 4.527 0.000 0.000 0.356 222 F C 0.344 176.118 175.800 -0.044 0.000 1.161 222 F CA -0.451 57.526 58.000 -0.038 0.000 1.151 222 F CB 0.711 39.700 39.000 -0.019 0.000 1.222 222 F HN 0.205 nan 8.300 nan 0.000 0.558 223 V N 3.579 123.535 119.914 0.070 0.000 3.214 223 V HA 0.237 4.357 4.120 0.000 0.000 0.306 223 V C 0.035 176.179 176.094 0.083 0.000 1.078 223 V CA -0.663 61.657 62.300 0.034 0.000 1.077 223 V CB 1.644 33.431 31.823 -0.060 0.000 1.121 223 V HN 0.672 nan 8.190 nan 0.000 0.468 224 N N 0.698 119.446 118.700 0.079 0.000 2.478 224 N HA 0.284 5.024 4.740 0.000 0.000 0.291 224 N C -1.891 173.701 175.510 0.136 0.000 1.090 224 N CA -0.441 52.663 53.050 0.089 0.000 0.911 224 N CB 1.545 40.066 38.487 0.058 0.000 1.546 224 N HN 0.826 nan 8.380 nan 0.000 0.500 225 H N 2.639 121.710 119.070 0.003 0.000 2.658 225 H HA 0.293 4.849 4.556 0.000 0.000 0.337 225 H C -0.488 174.840 175.328 0.001 0.000 1.009 225 H CA -0.145 55.903 56.048 -0.000 0.000 1.231 225 H CB 0.770 30.530 29.762 -0.003 0.000 1.508 225 H HN 0.566 nan 8.280 nan 0.000 0.517 226 K N 4.211 124.445 120.400 -0.277 0.000 3.393 226 K HA -0.258 4.062 4.320 0.000 0.000 0.272 226 K C -0.471 176.081 176.600 -0.080 0.000 1.004 226 K CA 1.293 57.459 56.287 -0.203 0.000 0.764 226 K CB -1.291 31.090 32.500 -0.198 0.000 1.373 226 K HN 1.159 nan 8.250 nan 0.000 0.458 227 D N -1.708 118.658 120.400 -0.056 0.000 3.099 227 D HA -0.163 4.477 4.640 0.000 0.000 0.213 227 D C -1.023 175.269 176.300 -0.014 0.000 1.121 227 D CA 1.688 55.669 54.000 -0.031 0.000 0.951 227 D CB -0.384 40.397 40.800 -0.032 0.000 1.102 227 D HN 0.319 nan 8.370 nan 0.000 0.423 228 K N 0.124 120.525 120.400 0.002 0.000 2.443 228 K HA 0.571 4.891 4.320 0.000 0.000 0.252 228 K C -0.499 176.129 176.600 0.046 0.000 0.933 228 K CA -0.444 55.856 56.287 0.022 0.000 0.792 228 K CB 1.950 34.470 32.500 0.033 0.000 1.185 228 K HN 0.252 nan 8.250 nan 0.000 0.425 229 S N 2.675 118.400 115.700 0.043 0.000 2.567 229 S HA 0.397 4.867 4.470 0.000 0.000 0.262 229 S C 0.555 175.252 174.600 0.162 0.000 1.237 229 S CA -0.868 57.382 58.200 0.084 0.000 1.093 229 S CB -1.014 62.188 63.200 0.003 0.000 1.095 229 S HN 0.523 nan 8.310 nan 0.000 0.489 230 I N 0.542 121.193 120.570 0.135 0.000 2.428 230 I HA 0.468 4.639 4.170 0.000 0.000 0.289 230 I C 0.102 176.271 176.117 0.088 0.000 1.019 230 I CA -0.904 60.459 61.300 0.106 0.000 1.351 230 I CB 0.991 39.014 38.000 0.039 0.000 1.412 230 I HN 0.497 nan 8.210 nan 0.000 0.513 231 M N 6.831 126.450 119.600 0.031 0.000 2.146 231 M HA 0.465 4.945 4.480 0.000 0.000 0.357 231 M C -1.209 174.929 176.300 -0.270 0.000 1.261 231 M CA -0.424 54.718 55.300 -0.262 0.000 1.106 231 M CB 0.903 33.300 32.600 -0.338 0.000 1.612 231 M HN 0.637 nan 8.290 nan 0.000 0.470 232 L N 5.106 126.117 121.223 -0.352 0.000 2.322 232 L HA 0.433 4.773 4.340 0.000 0.000 0.279 232 L C -0.565 176.229 176.870 -0.126 0.000 1.036 232 L CA -0.648 54.011 54.840 -0.302 0.000 0.807 232 L CB 1.609 43.310 42.059 -0.597 0.000 1.226 232 L HN 0.683 nan 8.230 nan 0.000 0.433 233 Q N 2.542 122.386 119.800 0.072 0.000 2.339 233 Q HA 0.665 5.005 4.340 0.000 0.000 0.268 233 Q C -0.958 175.217 176.000 0.292 0.000 1.027 233 Q CA -0.480 55.337 55.803 0.023 0.000 0.759 233 Q CB 2.531 31.011 28.738 -0.430 0.000 1.244 233 Q HN 0.731 nan 8.270 nan 0.000 0.464 234 A N 1.635 124.701 122.820 0.410 0.000 2.350 234 A HA 0.848 5.169 4.320 0.000 0.000 0.324 234 A C -0.726 177.031 177.584 0.288 0.000 1.118 234 A CA -0.621 51.611 52.037 0.324 0.000 0.783 234 A CB 1.273 20.431 19.000 0.263 0.000 1.236 234 A HN 0.725 nan 8.150 nan 0.000 0.457 235 A N 1.682 124.579 122.820 0.129 0.000 2.320 235 A HA 0.562 4.882 4.320 0.000 0.000 0.287 235 A C 0.414 177.975 177.584 -0.038 0.000 1.181 235 A CA -0.299 51.715 52.037 -0.039 0.000 0.831 235 A CB -0.094 18.869 19.000 -0.063 0.000 1.102 235 A HN 0.923 nan 8.150 nan 0.000 0.513 236 S N 2.970 118.637 115.700 -0.054 0.000 2.519 236 S HA 0.146 4.616 4.470 0.000 0.000 0.320 236 S C 0.170 174.698 174.600 -0.120 0.000 1.179 236 S CA 0.157 58.312 58.200 -0.075 0.000 1.173 236 S CB -0.732 62.495 63.200 0.046 0.000 1.224 236 S HN 0.536 nan 8.310 nan 0.000 0.542 237 I N 4.266 124.723 120.570 -0.187 0.000 2.379 237 I HA 0.216 4.386 4.170 0.000 0.000 0.290 237 I C -0.357 175.594 176.117 -0.278 0.000 1.063 237 I CA -0.250 60.942 61.300 -0.180 0.000 1.351 237 I CB 0.238 38.157 38.000 -0.135 0.000 1.410 237 I HN 0.490 nan 8.210 nan 0.000 0.505 238 Y N 4.159 124.334 120.300 -0.209 0.000 2.496 238 Y HA 0.557 5.107 4.550 0.000 0.000 0.331 238 Y C 0.567 176.549 175.900 0.135 0.000 1.140 238 Y CA -0.392 57.682 58.100 -0.043 0.000 1.166 238 Y CB 2.130 40.492 38.460 -0.163 0.000 1.249 238 Y HN 0.413 nan 8.280 nan 0.000 0.479 239 T N 1.471 116.308 114.554 0.472 0.000 3.159 239 T HA 0.164 4.514 4.350 0.000 0.000 0.343 239 T C -1.670 173.188 174.700 0.263 0.000 1.364 239 T CA -0.762 61.569 62.100 0.385 0.000 1.102 239 T CB 1.264 70.219 68.868 0.146 0.000 1.263 239 T HN 0.673 nan 8.240 nan 0.000 0.477 240 Q N 2.921 122.764 119.800 0.071 0.000 2.771 240 Q HA 0.469 4.809 4.340 0.000 0.000 0.239 240 Q C 1.239 177.190 176.000 -0.082 0.000 1.231 240 Q CA -0.220 55.434 55.803 -0.249 0.000 1.056 240 Q CB -0.146 28.169 28.738 -0.706 0.000 1.284 240 Q HN 0.914 nan 8.270 nan 0.000 0.558 241 G N 2.051 110.840 108.800 -0.019 0.000 3.135 241 G HA2 -0.155 3.805 3.960 0.000 0.000 0.208 241 G HA3 -0.155 3.805 3.960 0.000 0.000 0.208 241 G C 0.437 175.328 174.900 -0.015 0.000 1.212 241 G CA 0.427 45.532 45.100 0.010 0.000 0.928 241 G HN 0.719 nan 8.290 nan 0.000 0.500 242 D N -1.836 118.538 120.400 -0.043 0.000 2.407 242 D HA 0.183 4.823 4.640 0.000 0.000 0.208 242 D C 1.644 177.930 176.300 -0.024 0.000 1.083 242 D CA 0.735 54.713 54.000 -0.036 0.000 0.844 242 D CB -0.083 40.681 40.800 -0.060 0.000 0.967 242 D HN 0.401 nan 8.370 nan 0.000 0.506 243 G N 1.028 109.814 108.800 -0.024 0.000 2.308 243 G HA2 -0.303 3.657 3.960 0.000 0.000 0.221 243 G HA3 -0.303 3.657 3.960 0.000 0.000 0.221 243 G C 0.444 175.322 174.900 -0.038 0.000 1.032 243 G CA 0.113 45.207 45.100 -0.010 0.000 0.623 243 G HN 0.627 nan 8.290 nan 0.000 0.506 244 R N 2.398 122.855 120.500 -0.072 0.000 2.623 244 R HA 0.393 4.733 4.340 0.000 0.000 0.271 244 R C 0.944 177.158 176.300 -0.143 0.000 1.043 244 R CA 0.443 56.488 56.100 -0.091 0.000 1.083 244 R CB 0.375 30.613 30.300 -0.104 0.000 0.974 244 R HN 0.553 nan 8.270 nan 0.000 0.436 245 E N 4.114 124.260 120.200 -0.090 0.000 2.392 245 E HA -0.058 4.292 4.350 0.000 0.000 0.256 245 E C -0.885 175.646 176.600 -0.116 0.000 1.145 245 E CA -0.286 56.072 56.400 -0.069 0.000 0.929 245 E CB 0.342 30.064 29.700 0.037 0.000 0.998 245 E HN 0.572 nan 8.360 nan 0.000 0.442 246 W N 1.811 123.105 121.300 -0.010 0.000 2.397 246 W HA 0.021 4.681 4.660 -0.000 0.000 0.327 246 W C 0.764 177.267 176.519 -0.027 0.000 1.421 246 W CA 0.212 57.545 57.345 -0.020 0.000 1.288 246 W CB 0.375 29.798 29.460 -0.061 0.000 1.312 246 W HN 0.323 nan 8.180 nan 0.000 0.559 247 D N 3.264 123.796 120.400 0.220 0.000 2.374 247 D HA 0.004 4.644 4.640 0.000 0.000 0.240 247 D C 0.889 177.303 176.300 0.190 0.000 1.229 247 D CA 0.168 54.256 54.000 0.147 0.000 0.895 247 D CB 1.043 41.888 40.800 0.076 0.000 1.046 247 D HN 0.335 nan 8.370 nan 0.000 0.498 248 S N 3.828 119.598 115.700 0.117 0.000 2.381 248 S HA -0.301 4.169 4.470 0.000 0.000 0.230 248 S C 1.721 176.375 174.600 0.090 0.000 1.052 248 S CA 1.695 59.935 58.200 0.068 0.000 1.068 248 S CB -0.148 63.073 63.200 0.035 0.000 0.918 248 S HN 0.591 nan 8.310 nan 0.000 0.448 249 K N 1.596 122.050 120.400 0.089 0.000 2.089 249 K HA -0.061 4.259 4.320 0.000 0.000 0.210 249 K C 1.712 178.419 176.600 0.179 0.000 1.048 249 K CA 1.600 57.953 56.287 0.111 0.000 0.926 249 K CB -0.615 31.930 32.500 0.075 0.000 0.714 249 K HN 0.451 nan 8.250 nan 0.000 0.448 250 I N -0.111 120.565 120.570 0.177 0.000 2.406 250 I HA -0.141 4.029 4.170 0.000 0.000 0.249 250 I C 2.468 178.686 176.117 0.168 0.000 1.122 250 I CA 0.948 62.373 61.300 0.208 0.000 1.431 250 I CB -0.133 38.037 38.000 0.283 0.000 1.087 250 I HN 0.307 nan 8.210 nan 0.000 0.424 251 M N -0.154 119.493 119.600 0.079 0.000 2.346 251 M HA -0.266 4.214 4.480 0.000 0.000 0.263 251 M C 2.054 178.335 176.300 -0.031 0.000 1.064 251 M CA 1.755 56.916 55.300 -0.231 0.000 1.083 251 M CB -0.042 32.269 32.600 -0.483 0.000 1.399 251 M HN 0.203 nan 8.290 nan 0.000 0.435 252 F N 1.064 120.991 119.950 -0.038 0.000 2.074 252 F HA -0.138 4.389 4.527 0.000 0.000 0.293 252 F C 1.892 177.749 175.800 0.095 0.000 1.116 252 F CA 1.919 59.939 58.000 0.033 0.000 1.212 252 F CB -0.442 38.593 39.000 0.058 0.000 0.998 252 F HN 0.076 nan 8.300 nan 0.000 0.471 253 E N 0.657 120.890 120.200 0.054 0.000 2.085 253 E HA -0.196 4.154 4.350 0.000 0.000 0.194 253 E C 2.377 178.985 176.600 0.013 0.000 0.994 253 E CA 1.684 58.067 56.400 -0.028 0.000 0.801 253 E CB -0.431 29.288 29.700 0.033 0.000 0.743 253 E HN 0.449 nan 8.360 nan 0.000 0.453 254 I N 0.306 120.880 120.570 0.008 0.000 2.069 254 I HA -0.380 3.790 4.170 0.000 0.000 0.237 254 I C 2.349 178.432 176.117 -0.057 0.000 1.053 254 I CA 1.468 62.727 61.300 -0.069 0.000 1.311 254 I CB -0.290 37.602 38.000 -0.179 0.000 1.030 254 I HN 0.212 nan 8.210 nan 0.000 0.398 255 M N -0.734 118.857 119.600 -0.015 0.000 2.149 255 M HA -0.264 4.216 4.480 0.000 0.000 0.261 255 M C 2.326 178.587 176.300 -0.065 0.000 1.064 255 M CA 1.886 57.170 55.300 -0.026 0.000 1.102 255 M CB -0.486 32.118 32.600 0.007 0.000 1.369 255 M HN 0.188 nan 8.290 nan 0.000 0.408 256 F N 1.244 121.050 119.950 -0.239 0.000 2.293 256 F HA -0.203 4.324 4.527 0.000 0.000 0.300 256 F C 1.969 177.699 175.800 -0.117 0.000 1.086 256 F CA 1.707 59.556 58.000 -0.252 0.000 1.375 256 F CB -0.197 38.543 39.000 -0.434 0.000 1.045 256 F HN 0.161 nan 8.300 nan 0.000 0.516 257 D N 0.106 120.585 120.400 0.131 0.000 2.103 257 D HA -0.154 4.486 4.640 0.000 0.000 0.199 257 D C 2.276 178.597 176.300 0.036 0.000 0.978 257 D CA 1.386 55.452 54.000 0.110 0.000 0.829 257 D CB -0.091 40.766 40.800 0.095 0.000 0.981 257 D HN 0.149 nan 8.370 nan 0.000 0.464 258 I N 0.652 121.223 120.570 0.001 0.000 2.099 258 I HA -0.253 3.917 4.170 0.000 0.000 0.239 258 I C 2.421 178.513 176.117 -0.041 0.000 1.066 258 I CA 0.950 62.244 61.300 -0.011 0.000 1.324 258 I CB -1.460 36.517 38.000 -0.038 0.000 1.037 258 I HN 0.020 nan 8.210 nan 0.000 0.401 259 S N 1.079 116.713 115.700 -0.109 0.000 2.389 259 S HA -0.265 4.205 4.470 0.000 0.000 0.229 259 S C 2.097 176.594 174.600 -0.170 0.000 1.048 259 S CA 2.861 60.959 58.200 -0.169 0.000 1.117 259 S CB -0.897 62.085 63.200 -0.364 0.000 1.020 259 S HN 0.715 nan 8.310 nan 0.000 0.430 260 T N 0.830 115.267 114.554 -0.196 0.000 2.653 260 T HA -0.191 4.159 4.350 0.000 0.000 0.268 260 T C 1.817 176.474 174.700 -0.071 0.000 1.035 260 T CA 2.059 64.102 62.100 -0.095 0.000 1.154 260 T CB -1.508 67.406 68.868 0.077 0.000 0.862 260 T HN 0.455 nan 8.240 nan 0.000 0.441 261 T N 1.659 116.191 114.554 -0.036 0.000 2.881 261 T HA -0.042 4.308 4.350 0.000 0.000 0.270 261 T C 2.335 176.976 174.700 -0.098 0.000 1.068 261 T CA 1.211 63.289 62.100 -0.035 0.000 1.131 261 T CB -0.505 68.369 68.868 0.008 0.000 0.871 261 T HN 0.439 nan 8.240 nan 0.000 0.479 262 S N 1.098 116.738 115.700 -0.099 0.000 2.383 262 S HA 0.143 4.613 4.470 0.000 0.000 0.227 262 S C 1.894 176.323 174.600 -0.286 0.000 1.026 262 S CA 0.641 58.726 58.200 -0.190 0.000 0.981 262 S CB -0.290 62.923 63.200 0.021 0.000 0.818 262 S HN 0.402 nan 8.310 nan 0.000 0.472 263 L N 0.767 121.859 121.223 -0.218 0.000 2.313 263 L HA 0.060 4.400 4.340 0.000 0.000 0.214 263 L C 2.529 179.263 176.870 -0.227 0.000 1.119 263 L CA 0.610 55.292 54.840 -0.263 0.000 0.809 263 L CB -0.246 41.579 42.059 -0.390 0.000 0.933 263 L HN 0.174 nan 8.230 nan 0.000 0.449 264 R N 0.249 120.645 120.500 -0.174 0.000 2.092 264 R HA -0.104 4.236 4.340 0.000 0.000 0.231 264 R C 1.889 178.111 176.300 -0.130 0.000 1.119 264 R CA 1.520 57.549 56.100 -0.118 0.000 0.970 264 R CB -0.486 29.774 30.300 -0.067 0.000 0.864 264 R HN 0.140 nan 8.270 nan 0.000 0.440 265 V N -0.045 119.753 119.914 -0.192 0.000 2.649 265 V HA -0.028 4.093 4.120 0.000 0.000 0.248 265 V C 1.429 177.409 176.094 -0.190 0.000 1.054 265 V CA 0.700 62.886 62.300 -0.190 0.000 1.073 265 V CB -0.312 31.349 31.823 -0.271 0.000 0.699 265 V HN 0.142 nan 8.190 nan 0.000 0.463 266 L N 1.629 122.702 121.223 -0.250 0.000 2.645 266 L HA 0.269 4.609 4.340 0.000 0.000 0.235 266 L C 2.153 178.930 176.870 -0.154 0.000 1.150 266 L CA 1.017 55.743 54.840 -0.190 0.000 0.911 266 L CB -1.232 40.700 42.059 -0.212 0.000 1.077 266 L HN 0.275 nan 8.230 nan 0.000 0.438 267 G N 0.750 109.469 108.800 -0.136 0.000 2.514 267 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 267 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 267 G C 1.675 176.539 174.900 -0.061 0.000 1.198 267 G CA 0.880 45.908 45.100 -0.121 0.000 0.780 267 G HN 0.530 nan 8.290 nan 0.000 0.565 268 R N 0.047 120.547 120.500 0.000 0.000 2.127 268 R HA -0.054 4.286 4.340 0.000 0.000 0.238 268 R C 1.106 177.428 176.300 0.038 0.000 1.134 268 R CA 1.730 57.884 56.100 0.090 0.000 0.975 268 R CB -0.506 29.845 30.300 0.086 0.000 0.865 268 R HN 0.153 nan 8.270 nan 0.000 0.447 269 D N 0.337 120.698 120.400 -0.065 0.000 2.328 269 D HA 0.131 4.771 4.640 0.000 0.000 0.226 269 D C 1.419 177.556 176.300 -0.272 0.000 1.066 269 D CA 0.393 54.267 54.000 -0.209 0.000 0.861 269 D CB 0.446 41.120 40.800 -0.210 0.000 0.912 269 D HN 0.299 nan 8.370 nan 0.000 0.521 270 L N -1.485 119.647 121.223 -0.152 0.000 2.717 270 L HA 0.138 4.478 4.340 0.000 0.000 0.239 270 L C 1.788 178.636 176.870 -0.037 0.000 1.086 270 L CA -0.117 54.631 54.840 -0.153 0.000 0.897 270 L CB 0.035 41.987 42.059 -0.178 0.000 1.214 270 L HN -0.058 nan 8.230 nan 0.000 0.508 271 F N 2.775 122.653 119.950 -0.120 0.000 2.240 271 F HA -0.501 4.026 4.527 0.000 0.000 0.288 271 F C 2.599 178.365 175.800 -0.057 0.000 1.153 271 F CA 2.858 60.815 58.000 -0.072 0.000 1.327 271 F CB 0.005 38.973 39.000 -0.054 0.000 0.898 271 F HN 0.287 nan 8.300 nan 0.000 0.540 272 E N -0.233 120.162 120.200 0.325 0.000 2.153 272 E HA -0.312 4.039 4.350 0.000 0.000 0.194 272 E C 2.020 178.673 176.600 0.089 0.000 0.988 272 E CA 1.377 57.887 56.400 0.182 0.000 0.811 272 E CB -0.759 28.978 29.700 0.062 0.000 0.746 272 E HN 0.686 nan 8.360 nan 0.000 0.466 273 Q N 0.289 120.105 119.800 0.028 0.000 2.291 273 Q HA -0.061 4.280 4.340 0.000 0.000 0.206 273 Q C 1.988 177.996 176.000 0.014 0.000 0.976 273 Q CA 0.813 56.611 55.803 -0.009 0.000 0.875 273 Q CB 0.081 28.776 28.738 -0.071 0.000 0.927 273 Q HN 0.409 nan 8.270 nan 0.000 0.450 274 L N -1.061 120.178 121.223 0.027 0.000 2.307 274 L HA 0.018 4.358 4.340 0.000 0.000 0.211 274 L C 0.974 177.872 176.870 0.046 0.000 1.099 274 L CA 0.576 55.429 54.840 0.020 0.000 0.816 274 L CB 0.434 42.468 42.059 -0.043 0.000 0.952 274 L HN -0.021 nan 8.230 nan 0.000 0.455 275 T N -0.704 113.910 114.554 0.100 0.000 3.607 275 T HA 0.030 4.380 4.350 0.000 0.000 0.225 275 T C 1.418 176.165 174.700 0.078 0.000 0.904 275 T CA 0.355 62.527 62.100 0.120 0.000 0.962 275 T CB -0.176 68.827 68.868 0.225 0.000 1.221 275 T HN 0.297 nan 8.240 nan 0.000 0.641 276 S N -0.314 115.419 115.700 0.055 0.000 2.522 276 S HA 0.202 4.672 4.470 0.000 0.000 0.227 276 S C 0.603 175.226 174.600 0.037 0.000 0.986 276 S CA 0.077 58.301 58.200 0.041 0.000 0.929 276 S CB 0.203 63.424 63.200 0.035 0.000 0.769 276 S HN 0.344 nan 8.310 nan 0.000 0.529 277 K N 0.000 120.425 120.400 0.042 0.000 2.780 277 K HA 0.000 4.320 4.320 0.000 0.000 0.191 277 K CA 0.000 56.309 56.287 0.037 0.000 0.838 277 K CB 0.000 32.517 32.500 0.029 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543