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_B 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 2.906 122.678 119.800 -0.047 0.000 3.107 18 Q HA 0.473 4.813 4.340 0.000 0.000 0.268 18 Q C 0.806 176.765 176.000 -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 28.082 28.738 -0.043 0.000 1.755 18 Q HN 0.480 nan 8.270 nan 0.000 0.545 19 G N -0.268 108.481 108.800 -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 0.307 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 2.062 121.849 119.914 -0.213 0.000 2.278 20 V HA -0.188 3.932 4.120 0.000 0.000 0.251 20 V C 2.710 178.558 176.094 -0.410 0.000 1.062 20 V CA 1.353 63.402 62.300 -0.419 0.000 1.038 20 V CB -0.857 30.900 31.823 -0.110 0.000 0.646 20 V HN 0.350 nan 8.190 nan 0.000 0.447 21 I N 1.469 122.019 120.570 -0.034 0.000 2.916 21 I HA -0.036 4.134 4.170 0.000 0.000 0.267 21 I C 2.301 178.468 176.117 0.084 0.000 1.263 21 I CA 1.475 62.859 61.300 0.141 0.000 1.471 21 I CB -2.044 35.887 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 -0.069 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 45.147 45.100 -0.064 0.000 0.816 22 G HN 0.326 nan 8.290 nan 0.000 0.545 23 I N 0.052 120.476 120.570 -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 0.818 61.962 61.300 -0.259 0.000 1.433 23 I CB -0.347 37.428 38.000 -0.375 0.000 1.082 23 I HN 0.113 nan 8.210 nan 0.000 0.432 24 F N 1.038 120.917 119.950 -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 0.944 58.751 58.000 -0.322 0.000 1.234 24 F CB -1.017 37.753 39.000 -0.384 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 -0.221 0.000 2.469 25 G HA2 -0.261 3.700 3.960 0.000 0.000 0.219 25 G HA3 -0.261 3.700 3.960 0.000 0.000 0.219 25 G C 1.292 176.168 174.900 -0.040 0.000 1.150 25 G CA 1.396 46.422 45.100 -0.123 0.000 0.763 25 G HN 0.251 nan 8.290 nan 0.000 0.561 26 D N -0.430 119.965 120.400 -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 1.029 55.029 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 1.877 122.153 120.300 -0.039 0.000 2.256 27 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 27 Y C 2.226 178.191 175.900 0.107 0.000 1.155 27 Y CA 1.383 59.527 58.100 0.072 0.000 1.203 27 Y CB -0.263 38.242 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 -0.226 4.094 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 2.023 54.090 52.037 0.049 0.000 0.617 28 A CB -0.762 18.199 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 4.325 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 1.047 57.313 56.287 -0.035 0.000 0.935 29 K CB -0.307 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 0.369 123.070 122.820 -0.199 0.000 2.277 30 A HA -0.120 4.200 4.320 0.000 0.000 0.208 30 A C 0.584 177.724 177.584 -0.741 0.000 1.202 30 A CA 0.978 52.769 52.037 -0.410 0.000 0.762 30 A CB -0.384 18.347 19.000 -0.448 0.000 0.770 30 A HN 0.460 nan 8.150 nan 0.000 0.487 31 H N -1.392 117.539 119.070 -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 0.010 55.925 56.048 -0.221 0.000 1.143 31 H CB 0.427 29.978 29.762 -0.352 0.000 1.627 31 H HN 0.450 nan 8.280 nan 0.000 0.750 32 D N 1.506 121.899 120.400 -0.011 0.000 2.803 32 D HA -0.189 4.451 4.640 0.000 0.000 0.233 32 D C 0.265 176.580 176.300 0.024 0.000 1.182 32 D CA 0.365 54.370 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 0.407 nan 8.370 nan 0.000 0.412 33 L N 0.035 121.275 121.223 0.028 0.000 2.540 33 L HA 0.171 4.512 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 0.049 54.901 54.840 0.020 0.000 0.893 33 L CB 0.378 42.456 42.059 0.031 0.000 1.138 33 L HN 0.317 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 4.391 4.320 0.000 0.000 0.238 34 A C 1.132 178.694 177.584 -0.037 0.000 1.074 34 A CA 0.015 52.041 52.037 -0.017 0.000 0.774 34 A CB 0.669 19.659 19.000 -0.018 0.000 1.015 34 A HN 0.700 nan 8.150 nan 0.000 0.498 35 V N 2.757 122.642 119.914 -0.050 0.000 2.469 35 V HA -0.151 3.969 4.120 0.000 0.000 0.251 35 V C 2.094 178.172 176.094 -0.027 0.000 1.064 35 V CA 3.085 65.334 62.300 -0.084 0.000 1.066 35 V CB -0.954 30.827 31.823 -0.070 0.000 0.667 35 V HN 1.078 nan 8.190 nan 0.000 0.461 36 G N -1.245 107.554 108.800 -0.001 0.000 2.394 36 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 36 G HA3 -0.152 3.808 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 0.580 45.702 45.100 0.037 0.000 0.784 36 G HN 0.504 nan 8.290 nan 0.000 0.535 37 E N 0.550 120.720 120.200 -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 0.464 56.811 56.400 -0.088 0.000 0.811 37 E CB -0.484 29.186 29.700 -0.051 0.000 0.746 37 E HN 0.292 nan 8.360 nan 0.000 0.466 38 V N 1.165 121.059 119.914 -0.033 0.000 2.295 38 V HA -0.237 3.883 4.120 0.000 0.000 0.246 38 V C 2.322 178.450 176.094 0.057 0.000 1.049 38 V CA 1.867 64.184 62.300 0.029 0.000 1.024 38 V CB -0.559 31.283 31.823 0.031 0.000 0.648 38 V HN 0.198 nan 8.190 nan 0.000 0.447 39 S N -0.567 115.148 115.700 0.024 0.000 2.400 39 S HA -0.250 4.220 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 1.604 59.839 58.200 0.059 0.000 0.993 39 S CB -0.278 63.032 63.200 0.184 0.000 0.808 39 S HN 0.615 nan 8.310 nan 0.000 0.478 40 K N 0.632 120.858 120.400 -0.289 0.000 2.025 40 K HA -0.011 4.309 4.320 0.000 0.000 0.207 40 K C 2.055 178.533 176.600 -0.204 0.000 1.049 40 K CA 0.972 57.003 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 0.984 122.121 121.223 -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 1.288 56.039 54.840 -0.147 0.000 0.752 41 L CB -0.238 41.730 42.059 -0.150 0.000 0.896 41 L HN -0.032 nan 8.230 nan 0.000 0.433 42 V N -0.359 119.674 119.914 0.198 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 -0.069 0.000 1.055 42 V CA 2.038 64.418 62.300 0.133 0.000 1.049 42 V CB -0.741 31.106 31.823 0.041 0.000 0.662 42 V HN 0.512 nan 8.190 nan 0.000 0.455 43 K N 0.052 120.410 120.400 -0.070 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 1.102 57.323 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 0.554 120.834 120.400 -0.200 0.000 2.089 44 K HA -0.171 4.149 4.320 0.000 0.000 0.210 44 K C 2.101 178.507 176.600 -0.323 0.000 1.048 44 K CA 1.660 57.780 56.287 -0.279 0.000 0.926 44 K CB -0.363 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 0.907 123.540 122.820 -0.311 0.000 1.898 45 A HA -0.011 4.309 4.320 0.000 0.000 0.214 45 A C 2.338 179.914 177.584 -0.014 0.000 1.183 45 A CA 0.594 52.593 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 0.746 121.816 121.223 -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 1.835 56.307 54.840 -0.613 0.000 0.754 46 L CB -0.295 41.147 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 1.901 120.593 118.700 -0.013 0.000 2.182 48 N HA -0.253 4.488 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 1.776 54.858 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 -1.016 119.177 120.200 -0.012 0.000 2.086 49 E HA -0.033 4.317 4.350 0.000 0.000 0.190 49 E C -0.390 175.976 176.600 -0.391 0.000 0.975 49 E CA 1.035 57.314 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 0.382 120.724 120.300 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 -2.362 55.807 58.100 0.114 0.000 1.134 50 Y CB 1.402 39.965 38.460 0.170 0.000 1.144 50 Y HN 0.031 nan 8.280 nan 0.000 0.655 51 P HA 0.107 nan 4.420 nan 0.000 0.220 51 P C -0.299 177.083 177.300 0.137 0.000 1.778 51 P CA 0.216 63.412 63.100 0.160 0.000 0.912 51 P CB 0.702 32.461 31.700 0.097 0.000 1.861 52 Q N -0.764 119.130 119.800 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 0.152 121.437 121.223 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 0.062 0.000 1.093 53 L CA -0.916 53.921 54.840 -0.004 0.000 0.801 53 L CB 1.339 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 0.437 116.094 115.700 -0.071 0.000 2.474 54 S HA 0.603 5.073 4.470 0.000 0.000 0.321 54 S C -0.718 173.957 174.600 0.126 0.000 1.080 54 S CA -0.470 57.785 58.200 0.091 0.000 1.106 54 S CB 0.483 63.725 63.200 0.071 0.000 0.984 54 S HN 0.240 nan 8.310 nan 0.000 0.464 55 F N 2.585 122.683 119.950 0.247 0.000 2.425 55 F HA 0.645 5.172 4.527 0.000 0.000 0.331 55 F C 0.816 176.778 175.800 0.269 0.000 1.085 55 F CA -0.673 57.497 58.000 0.283 0.000 1.028 55 F CB 1.187 40.275 39.000 0.147 0.000 1.177 55 F HN 0.362 nan 8.300 nan 0.000 0.487 56 R N 3.375 124.089 120.500 0.356 0.000 2.548 56 R HA 0.275 4.615 4.340 0.000 0.000 0.280 56 R C -2.395 173.941 176.300 0.060 0.000 1.061 56 R CA -0.634 55.495 56.100 0.049 0.000 0.915 56 R CB 1.487 31.502 30.300 -0.475 0.000 1.210 56 R HN 0.772 nan 8.270 nan 0.000 0.442 57 Y N 5.110 125.387 120.300 -0.038 0.000 2.331 57 Y HA 0.511 5.061 4.550 0.000 0.000 0.338 57 Y C -0.696 175.155 175.900 -0.081 0.000 0.992 57 Y CA -0.479 57.599 58.100 -0.037 0.000 1.121 57 Y CB 1.022 39.471 38.460 -0.019 0.000 1.184 57 Y HN 0.766 nan 8.280 nan 0.000 0.469 58 R N 2.060 122.116 120.500 -0.739 0.000 2.905 58 R HA 0.564 4.905 4.340 0.000 0.000 0.260 58 R C -1.304 174.540 176.300 -0.760 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 -1.025 175.177 176.300 -0.163 0.000 1.334 59 D CA -0.481 53.350 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 -0.892 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 1.549 122.012 120.570 -0.178 0.000 2.418 61 I HA 0.408 4.578 4.170 0.000 0.000 0.287 61 I C -0.142 175.857 176.117 -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 -0.415 0.000 1.264 61 I HN 0.449 nan 8.210 nan 0.000 0.438 62 K N 4.530 124.827 120.400 -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 56.064 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 2.121 122.473 120.400 -0.081 0.000 2.259 63 K HA -0.213 4.107 4.320 0.000 0.000 0.206 63 K C 1.022 177.589 176.600 -0.055 0.000 1.044 63 K CA 2.294 58.545 56.287 -0.060 0.000 0.931 63 K CB -0.123 32.362 32.500 -0.025 0.000 0.726 63 K HN 0.748 nan 8.250 nan 0.000 0.467 64 T N 0.614 115.135 114.554 -0.056 0.000 2.614 64 T HA -0.147 4.204 4.350 0.000 0.000 0.263 64 T C 1.343 176.023 174.700 -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 0.808 120.973 120.200 -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 1.319 57.697 56.400 -0.038 0.000 0.838 65 E CB -0.451 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 1.865 122.421 120.570 -0.023 0.000 2.127 66 I HA -0.268 3.902 4.170 0.000 0.000 0.241 66 I C 2.043 178.224 176.117 0.107 0.000 1.075 66 I CA 1.295 62.657 61.300 0.103 0.000 1.334 66 I CB -1.396 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 0.858 119.584 118.700 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 0.773 121.000 120.200 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 1.341 57.772 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 0.668 123.561 122.820 0.122 0.000 1.902 69 A HA -0.160 4.160 4.320 0.000 0.000 0.217 69 A C 2.167 179.787 177.584 0.061 0.000 1.181 69 A CA 1.036 53.142 52.037 0.115 0.000 0.623 69 A CB -0.552 18.580 19.000 0.220 0.000 0.818 69 A HN 0.264 nan 8.150 nan 0.000 0.443 70 L N -0.922 120.339 121.223 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 56.410 54.840 0.033 0.000 0.755 70 L CB -0.386 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 -0.143 120.269 120.400 0.019 0.000 2.057 71 K HA -0.183 4.137 4.320 0.000 0.000 0.207 71 K C 2.055 178.661 176.600 0.009 0.000 1.049 71 K CA 1.046 57.340 56.287 0.010 0.000 0.931 71 K CB -0.046 32.459 32.500 0.008 0.000 0.714 71 K HN -0.010 nan 8.250 nan 0.000 0.440 72 K N 1.043 121.451 120.400 0.015 0.000 2.160 72 K HA -0.089 4.231 4.320 0.000 0.000 0.206 72 K C 1.803 178.405 176.600 0.004 0.000 1.047 72 K CA 1.230 57.523 56.287 0.010 0.000 0.930 72 K CB -0.233 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 0.281 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 -0.513 119.888 120.400 0.002 0.000 2.977 74 D HA 0.142 4.782 4.640 0.000 0.000 0.220 74 D C -2.157 174.144 176.300 0.002 0.000 1.267 74 D CA -1.535 52.466 54.000 0.002 0.000 0.884 74 D CB 2.630 43.431 40.800 0.002 0.000 1.667 74 D HN -0.198 nan 8.370 nan 0.000 0.536 75 P HA -0.108 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 0.962 64.062 63.100 -0.001 0.000 0.837 75 P CB 0.541 32.240 31.700 -0.002 0.000 0.786 76 D N -0.404 119.997 120.400 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 0.548 54.549 54.000 0.002 0.000 0.899 76 D CB 0.024 40.826 40.800 0.003 0.000 0.902 76 D HN 0.286 nan 8.370 nan 0.000 0.530 77 L N -0.652 120.572 121.223 0.003 0.000 2.358 77 L HA 0.423 4.763 4.340 0.000 0.000 0.268 77 L C 1.094 177.966 176.870 0.003 0.000 1.032 77 L CA -0.848 53.995 54.840 0.005 0.000 0.805 77 L CB 1.275 43.337 42.059 0.005 0.000 1.253 77 L HN -0.009 nan 8.230 nan 0.000 0.452 78 G N 0.941 109.744 108.800 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 0.349 175.240 174.900 -0.015 0.000 0.921 78 G CA 0.419 45.519 45.100 0.001 0.000 1.340 78 G HN 1.103 nan 8.290 nan 0.000 0.447 79 G N 0.128 108.912 108.800 -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 45.786 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 0.680 5.030 4.350 0.000 0.000 0.311 80 T C -1.202 173.314 174.700 -0.307 0.000 1.042 80 T CA -0.630 61.305 62.100 -0.276 0.000 1.028 80 T CB 2.155 70.920 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 -0.493 0.000 2.541 81 L HA 0.521 4.861 4.340 0.000 0.000 0.266 81 L C -0.788 175.824 176.870 -0.429 0.000 0.966 81 L CA -0.923 53.730 54.840 -0.311 0.000 0.871 81 L CB 1.267 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 4.699 4.527 0.001 0.000 0.289 82 F C 0.996 176.797 175.800 0.001 0.000 1.101 82 F CA 0.070 58.072 58.000 0.003 0.000 1.446 82 F CB 0.604 39.607 39.000 0.005 0.000 1.123 82 F HN 0.128 nan 8.300 nan 0.000 0.564 83 V N -0.186 119.822 119.914 0.156 0.000 2.320 83 V HA 0.182 4.302 4.120 0.000 0.000 0.257 83 V C 0.879 176.998 176.094 0.042 0.000 0.996 83 V CA -0.569 61.785 62.300 0.089 0.000 0.928 83 V CB 0.117 31.989 31.823 0.083 0.000 1.169 83 V HN 0.182 nan 8.190 nan 0.000 0.475 84 S N 3.003 118.715 115.700 0.019 0.000 2.615 84 S HA -0.358 4.112 4.470 0.000 0.000 0.330 84 S C 1.820 176.417 174.600 -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 -0.029 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 38.044 38.487 -0.004 0.000 0.999 85 N HN 0.501 nan 8.380 nan 0.000 0.454 86 S N 0.879 116.580 115.700 0.003 0.000 2.549 86 S HA 0.297 4.767 4.470 0.000 0.000 0.286 86 S C 0.344 174.935 174.600 -0.015 0.000 1.314 86 S CA -0.610 57.593 58.200 0.006 0.000 1.062 86 S CB 0.837 64.054 63.200 0.028 0.000 0.865 86 S HN 0.498 nan 8.310 nan 0.000 0.498 87 S N 1.144 116.833 115.700 -0.017 0.000 2.596 87 S HA 0.649 5.119 4.470 0.000 0.000 0.270 87 S C -1.094 173.487 174.600 -0.032 0.000 1.155 87 S CA -1.141 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 1.356 121.895 120.570 -0.052 0.000 2.321 88 I HA 0.506 4.676 4.170 0.000 0.000 0.291 88 I C 0.017 176.114 176.117 -0.033 0.000 0.998 88 I CA -0.459 60.825 61.300 -0.027 0.000 1.227 88 I CB 0.971 38.953 38.000 -0.030 0.000 1.368 88 I HN 0.880 nan 8.210 nan 0.000 0.466 89 K N 7.911 128.306 120.400 -0.009 0.000 2.530 89 K HA 0.487 4.808 4.320 0.000 0.000 0.230 89 K C -2.664 173.939 176.600 0.005 0.000 1.002 89 K CA -1.392 54.885 56.287 -0.017 0.000 1.014 89 K CB 1.101 33.593 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 -0.393 176.906 177.300 -0.003 0.000 1.253 90 P CA -0.177 62.927 63.100 0.007 0.000 0.766 90 P CB 1.143 32.825 31.700 -0.029 0.000 0.845 91 D N 3.024 123.435 120.400 0.018 0.000 2.370 91 D HA -0.214 4.426 4.640 0.000 0.000 0.190 91 D C 1.664 177.983 176.300 0.032 0.000 1.019 91 D CA 2.335 56.350 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 0.705 175.671 174.900 0.110 0.000 1.314 92 G CA 0.123 45.260 45.100 0.060 0.000 1.189 92 G HN 0.543 nan 8.290 nan 0.000 0.562 93 G N 0.176 109.016 108.800 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 -0.242 174.558 174.900 -0.166 0.000 1.328 93 G CA 0.226 45.266 45.100 -0.101 0.000 0.911 93 G HN 0.800 nan 8.290 nan 0.000 0.567 94 I N -1.325 119.018 120.570 -0.378 0.000 2.722 94 I HA 0.524 4.694 4.170 0.000 0.000 0.295 94 I C -0.248 175.788 176.117 -0.135 0.000 1.161 94 I CA -1.101 60.086 61.300 -0.188 0.000 1.032 94 I CB 2.393 40.299 38.000 -0.156 0.000 1.244 94 I HN 0.422 nan 8.210 nan 0.000 0.421 95 V N 4.237 124.169 119.914 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 1.893 33.832 31.823 0.195 0.000 0.988 95 V HN 0.730 nan 8.190 nan 0.000 0.432 96 E N 2.162 122.481 120.200 0.197 0.000 2.343 96 E HA 0.705 5.055 4.350 0.000 0.000 0.270 96 E C -1.115 175.631 176.600 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 0.287 0.000 1.248 96 E HN 0.578 nan 8.360 nan 0.000 0.440 97 V N -0.963 118.952 119.914 0.003 0.000 2.975 97 V HA 0.544 4.664 4.120 0.000 0.000 0.318 97 V C -0.327 175.516 176.094 -0.418 0.000 1.077 97 V CA -0.934 61.109 62.300 -0.428 0.000 1.000 97 V CB 1.535 32.997 31.823 -0.602 0.000 1.066 97 V HN 0.577 nan 8.190 nan 0.000 0.452 98 K N 2.436 122.375 120.400 -0.768 0.000 2.316 98 K HA 0.291 4.611 4.320 0.000 0.000 0.267 98 K C -0.396 175.848 176.600 -0.594 0.000 1.025 98 K CA -0.546 55.117 56.287 -1.041 0.000 0.896 98 K CB 0.595 32.283 32.500 -1.354 0.000 1.124 98 K HN 1.046 nan 8.250 nan 0.000 0.451 99 D N 2.907 123.023 120.400 -0.474 0.000 2.360 99 D HA -0.045 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 -0.132 53.632 54.000 -0.393 0.000 0.930 99 D CB 0.848 41.443 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 0.864 177.006 176.300 -0.264 0.000 0.993 100 D CA 1.295 55.042 54.000 -0.422 0.000 0.874 100 D CB -0.355 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 -1.044 119.195 120.300 -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 0.348 38.769 38.460 -0.065 0.000 1.112 101 Y HN -0.045 nan 8.280 nan 0.000 0.521 102 G N 0.037 108.792 108.800 -0.075 0.000 2.168 102 G HA2 -0.261 3.700 3.960 0.000 0.000 0.263 102 G HA3 -0.261 3.700 3.960 0.000 0.000 0.263 102 G C 0.110 174.899 174.900 -0.185 0.000 0.977 102 G CA 0.165 45.181 45.100 -0.139 0.000 0.659 102 G HN 0.302 nan 8.290 nan 0.000 0.533 103 E N -1.197 118.904 120.200 -0.165 0.000 2.292 103 E HA 0.616 4.967 4.350 0.000 0.000 0.258 103 E C -0.275 176.147 176.600 -0.296 0.000 1.115 103 E CA -0.836 55.506 56.400 -0.097 0.000 0.929 103 E CB 0.560 30.270 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 1.060 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 2.147 122.730 120.500 0.139 0.000 2.589 105 R HA 0.546 4.886 4.340 0.000 0.000 0.293 105 R C -0.797 175.581 176.300 0.130 0.000 0.963 105 R CA -1.215 54.934 56.100 0.081 0.000 0.905 105 R CB 0.896 31.201 30.300 0.008 0.000 1.144 105 R HN 0.298 nan 8.270 nan 0.000 0.459 106 V N 2.076 122.056 119.914 0.109 0.000 2.555 106 V HA 0.084 4.204 4.120 0.000 0.000 0.286 106 V C 1.186 177.379 176.094 0.164 0.000 1.044 106 V CA -0.182 62.194 62.300 0.126 0.000 1.026 106 V CB 1.092 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 -0.019 176.122 176.094 0.078 0.000 1.247 107 V CA 0.356 62.738 62.300 0.137 0.000 1.145 107 V CB 0.965 32.870 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 -1.544 175.293 176.870 -0.055 0.000 0.935 108 L CA -0.134 54.695 54.840 -0.017 0.000 0.891 108 L CB 2.197 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 4.572 124.390 119.914 -0.160 0.000 2.357 109 V HA 0.860 4.980 4.120 0.000 0.000 0.281 109 V C 0.074 175.910 176.094 -0.431 0.000 1.015 109 V CA -0.199 61.945 62.300 -0.260 0.000 0.827 109 V CB 1.278 32.927 31.823 -0.290 0.000 1.018 109 V HN 0.894 nan 8.190 nan 0.000 0.432 110 A N 4.078 126.749 122.820 -0.249 0.000 2.325 110 A HA 0.952 5.272 4.320 0.000 0.000 0.333 110 A C -0.446 177.041 177.584 -0.162 0.000 1.155 110 A CA -0.537 51.384 52.037 -0.194 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 0.010 120.146 120.200 -0.107 0.000 2.352 111 E HA 0.613 4.963 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 -0.551 55.841 56.400 -0.012 0.000 0.765 111 E CB 1.981 31.664 29.700 -0.028 0.000 1.219 111 E HN 1.114 nan 8.360 nan 0.000 0.434 112 A N 3.382 126.283 122.820 0.135 0.000 2.398 112 A HA 0.729 5.049 4.320 0.000 0.000 0.301 112 A C -1.349 176.379 177.584 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 20.529 19.000 0.208 0.000 1.240 112 A HN 0.392 nan 8.150 nan 0.000 0.420 113 K N 0.474 121.019 120.400 0.242 0.000 2.208 113 K HA 0.649 4.970 4.320 0.000 0.000 0.247 113 K C -0.693 176.172 176.600 0.443 0.000 0.953 113 K CA -0.404 56.068 56.287 0.308 0.000 0.837 113 K CB 1.045 33.667 32.500 0.203 0.000 1.131 113 K HN 0.690 nan 8.250 nan 0.000 0.431 114 H N -0.002 119.204 119.070 0.226 0.000 2.510 114 H HA 0.192 4.748 4.556 0.000 0.000 0.266 114 H C -0.643 174.828 175.328 0.240 0.000 1.146 114 H CA -0.301 55.891 56.048 0.240 0.000 0.993 114 H CB 0.361 30.221 29.762 0.162 0.000 1.727 114 H HN 0.331 nan 8.280 nan 0.000 0.590 115 Q N 0.978 121.014 119.800 0.393 0.000 2.239 115 Q HA 0.296 4.637 4.340 0.000 0.000 0.286 115 Q C 0.445 176.482 176.000 0.062 0.000 1.102 115 Q CA 1.038 56.961 55.803 0.200 0.000 0.936 115 Q CB 0.550 29.377 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 0.025 3.986 3.960 0.000 0.000 0.068 116 G HA3 0.025 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 -0.128 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 0.195 120.620 120.400 0.042 0.000 3.244 117 K HA -0.126 4.194 4.320 0.000 0.000 0.269 117 K C -0.637 175.977 176.600 0.022 0.000 1.150 117 K CA 1.040 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 1.175 177.480 176.300 0.009 0.000 1.159 118 D CA 0.407 54.412 54.000 0.007 0.000 0.823 118 D CB 0.493 41.291 40.800 -0.003 0.000 1.097 118 D HN 0.537 nan 8.370 nan 0.000 0.519 119 I N -0.329 120.249 120.570 0.014 0.000 4.922 119 I HA 0.147 4.317 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 2.639 123.221 120.570 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 38.227 38.000 0.033 0.000 1.412 120 I HN 0.209 nan 8.210 nan 0.000 0.531 131 R N 1.268 121.768 120.500 -0.000 0.000 2.641 131 R HA 0.611 4.952 4.340 0.000 0.000 0.269 131 R C 0.178 176.479 176.300 0.002 0.000 1.074 131 R CA 0.330 56.431 56.100 0.001 0.000 1.133 131 R CB 0.491 30.791 30.300 0.001 0.000 1.029 131 R HN 0.724 nan 8.270 nan 0.000 0.488 132 G N 0.620 109.421 108.800 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 -0.958 119.445 120.400 0.004 0.000 2.190 133 D HA -0.123 4.517 4.640 0.000 0.000 0.200 133 D C 0.739 177.042 176.300 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 41.081 40.800 0.005 0.000 0.936 133 D HN 0.154 nan 8.370 nan 0.000 0.462 134 Q N 1.105 120.908 119.800 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 1.867 30.611 28.738 0.010 0.000 1.402 134 Q HN 0.108 nan 8.270 nan 0.000 0.445 135 D N 0.808 121.212 120.400 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 53.709 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 0.505 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 4.482 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 -0.114 54.725 54.840 -0.001 0.000 0.858 136 L CB 0.224 42.281 42.059 -0.003 0.000 1.120 136 L HN 0.351 nan 8.230 nan 0.000 0.474 137 M N 6.464 126.064 119.600 -0.001 0.000 2.435 137 M HA 0.353 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 1.401 124.213 122.820 -0.013 0.000 1.690 138 A HA 0.831 5.152 4.320 0.000 0.000 0.213 138 A C 0.364 177.930 177.584 -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 -0.265 177.301 177.584 -0.029 0.000 1.062 139 A CA 0.087 52.100 52.037 -0.040 0.000 0.682 139 A CB 0.596 19.573 19.000 -0.038 0.000 1.278 139 A HN 1.800 nan 8.150 nan 0.000 0.410 140 G N -0.593 108.187 108.800 -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 -0.727 174.169 174.900 -0.006 0.000 1.425 140 G CA -0.047 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 -1.210 117.499 118.700 0.015 0.000 2.291 141 N HA 0.332 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 0.674 53.744 53.050 0.033 0.000 0.879 141 N CB 1.303 39.805 38.487 0.026 0.000 1.167 141 N HN 0.547 nan 8.380 nan 0.000 0.515 142 A N 0.941 123.799 122.820 0.063 0.000 2.024 142 A HA -0.122 4.198 4.320 0.000 0.000 0.220 142 A C 1.804 179.458 177.584 0.117 0.000 1.164 142 A CA 1.493 53.580 52.037 0.083 0.000 0.643 142 A CB -0.729 18.324 19.000 0.089 0.000 0.806 142 A HN 0.458 nan 8.150 nan 0.000 0.451 143 I N -1.538 119.125 120.570 0.156 0.000 2.676 143 I HA -0.074 4.096 4.170 0.000 0.000 0.259 143 I C 1.577 177.777 176.117 0.139 0.000 1.194 143 I CA 1.242 62.659 61.300 0.195 0.000 1.473 143 I CB -0.953 37.258 38.000 0.350 0.000 1.096 143 I HN 0.263 nan 8.210 nan 0.000 0.443 144 E N 1.446 121.711 120.200 0.109 0.000 2.331 144 E HA -0.163 4.187 4.350 0.000 0.000 0.199 144 E C 1.926 178.580 176.600 0.091 0.000 1.008 144 E CA 0.530 56.981 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 0.546 nan 8.360 nan 0.000 0.507 145 R N 0.316 120.873 120.500 0.096 0.000 2.285 145 R HA -0.005 4.335 4.340 0.000 0.000 0.213 145 R C 1.591 177.961 176.300 0.118 0.000 1.068 145 R CA 0.508 56.671 56.100 0.106 0.000 1.004 145 R CB -0.031 30.324 30.300 0.091 0.000 0.873 145 R HN 0.004 nan 8.270 nan 0.000 0.467 146 S N 0.795 116.555 115.700 0.100 0.000 2.795 146 S HA -0.120 4.350 4.470 0.000 0.000 0.236 146 S C 1.192 175.823 174.600 0.052 0.000 0.973 146 S CA 0.714 58.959 58.200 0.074 0.000 0.982 146 S CB -0.570 62.667 63.200 0.061 0.000 0.786 146 S HN 0.545 nan 8.310 nan 0.000 0.538 147 H N 2.345 121.419 119.070 0.008 0.000 2.253 147 H HA -0.120 4.437 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 -0.186 120.177 120.400 -0.061 0.000 1.977 148 K HA -0.219 4.101 4.320 0.000 0.000 0.218 148 K C 2.118 178.657 176.600 -0.101 0.000 1.051 148 K CA 1.847 58.067 56.287 -0.112 0.000 0.953 148 K CB -0.225 32.335 32.500 0.100 0.000 0.727 148 K HN 0.298 nan 8.250 nan 0.000 0.445 149 N N 0.628 119.327 118.700 -0.002 0.000 2.272 149 N HA -0.119 4.621 4.740 0.000 0.000 0.185 149 N C 1.706 177.226 175.510 0.017 0.000 1.014 149 N CA 1.128 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 -0.154 0.000 2.522 150 I HA -0.080 4.091 4.170 0.000 0.000 0.240 150 I C 1.892 177.910 176.117 -0.164 0.000 1.078 150 I CA 0.315 61.404 61.300 -0.352 0.000 1.422 150 I CB -0.330 37.395 38.000 -0.459 0.000 1.188 150 I HN -0.063 nan 8.210 nan 0.000 0.442 151 S N 0.861 116.444 115.700 -0.195 0.000 2.380 151 S HA -0.222 4.249 4.470 0.000 0.000 0.229 151 S C 1.838 176.363 174.600 -0.124 0.000 1.043 151 S CA 1.471 59.556 58.200 -0.191 0.000 1.038 151 S CB -0.356 62.688 63.200 -0.260 0.000 0.872 151 S HN 0.390 nan 8.310 nan 0.000 0.456 152 E N 0.768 120.915 120.200 -0.090 0.000 2.077 152 E HA -0.075 4.275 4.350 0.000 0.000 0.193 152 E C 2.151 178.791 176.600 0.067 0.000 0.989 152 E CA 0.777 57.167 56.400 -0.018 0.000 0.800 152 E CB -0.304 29.389 29.700 -0.013 0.000 0.746 152 E HN 0.427 nan 8.360 nan 0.000 0.452 153 I N 1.027 121.673 120.570 0.128 0.000 2.202 153 I HA -0.167 4.003 4.170 0.000 0.000 0.242 153 I C 2.457 178.709 176.117 0.226 0.000 1.091 153 I CA 0.994 62.469 61.300 0.292 0.000 1.368 153 I CB -1.431 36.854 38.000 0.475 0.000 1.058 153 I HN -0.058 nan 8.210 nan 0.000 0.410 154 A N 0.991 123.803 122.820 -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 -0.627 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 -1.081 117.562 118.700 -0.095 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 1.252 54.278 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 0.774 120.699 119.950 -0.041 0.000 2.333 156 F HA 0.016 4.543 4.527 0.001 0.000 0.300 156 F C 1.420 177.213 175.800 -0.012 0.000 1.083 156 F CA 0.826 58.819 58.000 -0.012 0.000 1.395 156 F CB 0.162 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 0.183 119.678 119.600 -0.176 0.000 2.771 157 M HA 0.107 4.587 4.480 0.000 0.000 0.341 157 M C 0.796 176.978 176.300 -0.196 0.000 1.226 157 M CA -0.290 54.848 55.300 -0.270 0.000 0.955 157 M CB 0.611 33.106 32.600 -0.175 0.000 1.318 157 M HN 0.136 nan 8.290 nan 0.000 0.514 158 L N 0.364 121.497 121.223 -0.151 0.000 2.456 158 L HA -0.054 4.287 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 1.399 56.168 54.840 -0.118 0.000 0.825 158 L CB 0.090 42.101 42.059 -0.081 0.000 0.937 158 L HN 0.347 nan 8.230 nan 0.000 0.450 159 S N -3.043 112.606 115.700 -0.086 0.000 2.568 159 S HA 0.274 4.744 4.470 0.000 0.000 0.232 159 S C 0.477 175.065 174.600 -0.019 0.000 0.975 159 S CA -0.632 57.544 58.200 -0.040 0.000 0.949 159 S CB -0.048 63.128 63.200 -0.040 0.000 0.829 159 S HN 0.210 nan 8.310 nan 0.000 0.479 160 E N 1.263 121.438 120.200 -0.042 0.000 2.239 160 E HA 0.360 4.710 4.350 0.000 0.000 0.261 160 E C -0.602 176.047 176.600 0.082 0.000 1.016 160 E CA -0.485 55.931 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 0.429 116.259 115.700 0.218 0.000 2.506 161 S HA 0.121 4.592 4.470 0.000 0.000 0.245 161 S C -0.783 173.966 174.600 0.247 0.000 1.088 161 S CA -0.340 57.974 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 -2.963 116.124 119.070 0.028 0.000 3.024 162 H HA 0.457 5.013 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 -1.098 54.993 56.048 0.072 0.000 1.182 162 H CB 0.588 30.381 29.762 0.053 0.000 1.889 162 H HN 0.127 nan 8.280 nan 0.000 0.528 163 F N 3.214 123.132 119.950 -0.053 0.000 2.809 163 F HA 0.330 4.857 4.527 0.000 0.000 0.369 163 F C -2.434 173.385 175.800 0.032 0.000 1.225 163 F CA -2.387 55.569 58.000 -0.073 0.000 1.201 163 F CB 2.024 41.007 39.000 -0.029 0.000 1.527 163 F HN 0.395 nan 8.300 nan 0.000 0.565 164 P HA -0.083 nan 4.420 nan 0.000 0.249 164 P C -0.902 176.254 177.300 -0.241 0.000 1.686 164 P CA 0.374 63.432 63.100 -0.071 0.000 0.873 164 P CB -0.741 30.983 31.700 0.040 0.000 1.828 165 Y N 1.032 120.947 120.300 -0.641 0.000 2.350 165 Y HA 0.286 4.836 4.550 0.000 0.000 0.340 165 Y C -0.177 175.477 175.900 -0.410 0.000 1.006 165 Y CA -0.251 57.456 58.100 -0.654 0.000 1.166 165 Y CB 0.935 38.636 38.460 -1.265 0.000 1.168 165 Y HN -0.176 nan 8.280 nan 0.000 0.502 166 V N 7.911 127.541 119.914 -0.473 0.000 2.540 166 V HA 0.397 4.517 4.120 0.000 0.000 0.302 166 V C -0.597 175.243 176.094 -0.424 0.000 1.035 166 V CA -1.081 60.994 62.300 -0.375 0.000 0.873 166 V CB 1.775 33.347 31.823 -0.418 0.000 0.992 166 V HN 0.661 nan 8.190 nan 0.000 0.428 167 L N 4.580 125.590 121.223 -0.355 0.000 2.341 167 L HA 0.634 4.974 4.340 0.000 0.000 0.278 167 L C -1.484 175.120 176.870 -0.445 0.000 1.005 167 L CA -0.431 54.258 54.840 -0.252 0.000 0.818 167 L CB 1.933 43.955 42.059 -0.063 0.000 1.259 167 L HN 0.551 nan 8.230 nan 0.000 0.418 168 F N 4.868 124.726 119.950 -0.154 0.000 2.347 168 F HA 0.350 4.877 4.527 0.000 0.000 0.366 168 F C -0.186 175.547 175.800 -0.111 0.000 1.107 168 F CA -0.690 57.157 58.000 -0.255 0.000 1.058 168 F CB 1.167 39.809 39.000 -0.597 0.000 1.236 168 F HN 0.093 nan 8.300 nan 0.000 0.456 169 L N 3.165 124.427 121.223 0.064 0.000 2.326 169 L HA 0.437 4.777 4.340 0.000 0.000 0.278 169 L C -0.060 176.915 176.870 0.175 0.000 1.092 169 L CA -0.093 54.649 54.840 -0.163 0.000 0.810 169 L CB 1.293 42.876 42.059 -0.794 0.000 1.153 169 L HN 0.660 nan 8.230 nan 0.000 0.439 170 E N 1.538 121.838 120.200 0.165 0.000 2.307 170 E HA 0.590 4.940 4.350 0.000 0.000 0.280 170 E C -0.850 175.866 176.600 0.193 0.000 0.900 170 E CA -0.382 56.101 56.400 0.139 0.000 0.790 170 E CB 2.193 31.804 29.700 -0.148 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 0.036 3.996 3.960 0.000 0.000 0.300 171 G HA3 0.036 3.996 3.960 0.000 0.000 0.300 171 G C -0.375 174.573 174.900 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 0.235 4.705 4.470 0.000 0.000 0.253 172 S C 0.672 175.225 174.600 -0.079 0.000 1.082 172 S CA 0.434 58.628 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 -0.288 118.300 118.700 -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 52.698 53.050 -0.374 0.000 0.864 173 N CB 0.521 38.627 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 0.001 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 1.727 43.873 42.059 0.145 0.000 1.175 175 L HN 0.393 nan 8.230 nan 0.000 0.431 176 T N -1.243 113.275 114.554 -0.061 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 1.307 121.329 120.200 -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 -1.195 55.108 56.400 -0.161 0.000 0.866 177 E CB 0.822 30.478 29.700 -0.073 0.000 1.220 177 E HN 0.150 nan 8.360 nan 0.000 0.415 178 N N 1.408 120.235 118.700 0.211 0.000 2.509 178 N HA 0.247 4.987 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 -0.636 119.973 120.570 0.065 0.000 2.827 179 I HA 0.433 4.603 4.170 0.000 0.000 0.298 179 I C -1.573 174.560 176.117 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 0.433 nan 8.210 nan 0.000 0.427 180 S N 5.732 121.442 115.700 0.017 0.000 2.519 180 S HA 0.721 5.191 4.470 0.000 0.000 0.309 180 S C -0.987 173.617 174.600 0.007 0.000 1.100 180 S CA -0.479 57.728 58.200 0.012 0.000 1.059 180 S CB 1.026 64.232 63.200 0.010 0.000 1.008 180 S HN 0.549 nan 8.310 nan 0.000 0.478 181 I N 4.557 125.131 120.570 0.006 0.000 2.404 181 I HA 0.467 4.638 4.170 0.000 0.000 0.293 181 I C 0.401 176.519 176.117 0.003 0.000 0.992 181 I CA 0.167 61.470 61.300 0.004 0.000 1.149 181 I CB 1.671 39.674 38.000 0.004 0.000 1.315 181 I HN 0.606 nan 8.210 nan 0.000 0.446 182 T N 7.147 121.702 114.554 0.002 0.000 2.802 182 T HA 0.400 4.750 4.350 0.000 0.000 0.305 182 T C 0.140 174.841 174.700 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 0.735 nan 8.240 nan 0.000 0.539 183 R N 0.790 121.291 120.500 0.001 0.000 2.960 183 R HA 0.547 4.887 4.340 0.000 0.000 0.249 183 R C -2.090 174.211 176.300 0.001 0.000 1.192 183 R CA -1.742 54.359 56.100 0.001 0.000 1.035 183 R CB -0.134 30.167 30.300 0.001 0.000 1.234 183 R HN 0.231 nan 8.270 nan 0.000 0.493 184 P HA -0.150 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 1.317 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 -1.313 119.087 120.400 0.000 0.000 2.564 185 D HA 0.346 4.987 4.640 0.000 0.000 0.226 185 D C 1.410 177.709 176.300 -0.000 0.000 1.149 185 D CA 0.296 54.296 54.000 0.000 0.000 0.994 185 D CB -0.719 40.081 40.800 -0.000 0.000 1.029 185 D HN 0.215 nan 8.370 nan 0.000 0.517 186 G N 3.271 112.071 108.800 -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 0.468 45.568 45.100 -0.000 0.000 0.845 186 G HN 0.548 nan 8.290 nan 0.000 0.527 187 R N 0.147 120.647 120.500 -0.000 0.000 2.500 187 R HA 0.275 4.616 4.340 0.000 0.000 0.281 187 R C 0.560 176.861 176.300 0.000 0.000 0.953 187 R CA 0.876 56.976 56.100 -0.000 0.000 1.108 187 R CB 0.730 31.029 30.300 -0.001 0.000 0.901 187 R HN 0.449 nan 8.270 nan 0.000 0.410 188 V N 6.398 126.312 119.914 0.000 0.000 2.370 188 V HA 0.122 4.242 4.120 0.000 0.000 0.279 188 V C -0.442 175.653 176.094 0.001 0.000 1.280 188 V CA -0.612 61.689 62.300 0.001 0.000 1.392 188 V CB 0.466 32.290 31.823 0.001 0.000 1.464 188 V HN 0.558 nan 8.190 nan 0.000 0.525 189 V N 3.146 123.061 119.914 0.001 0.000 2.890 189 V HA -0.126 3.994 4.120 0.000 0.000 0.294 189 V C 0.936 177.031 176.094 0.003 0.000 1.165 189 V CA 0.912 63.213 62.300 0.001 0.000 1.302 189 V CB -0.486 31.338 31.823 0.001 0.000 0.820 189 V HN 0.835 nan 8.190 nan 0.000 0.468 190 N N 5.564 124.265 118.700 0.001 0.000 2.589 190 N HA 0.339 5.079 4.740 0.000 0.000 0.232 190 N C -0.741 174.770 175.510 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 39.405 38.487 0.002 0.000 1.150 190 N HN 0.655 nan 8.380 nan 0.000 0.512 191 L N 2.454 123.683 121.223 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 -0.339 54.506 54.840 0.008 0.000 0.822 191 L CB 0.786 42.854 42.059 0.015 0.000 1.186 191 L HN 0.340 nan 8.230 nan 0.000 0.436 192 E N 2.565 122.758 120.200 -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 5.586 125.888 120.300 0.003 0.000 2.102 193 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 193 Y C 1.239 177.142 175.900 0.006 0.000 1.178 193 Y CA 2.072 60.176 58.100 0.007 0.000 1.146 193 Y CB -0.529 37.940 38.460 0.015 0.000 0.968 193 Y HN 0.514 nan 8.280 nan 0.000 0.504 194 N N 1.116 119.212 118.700 -1.006 0.000 2.441 194 N HA -0.018 4.722 4.740 0.000 0.000 0.225 194 N C -0.081 175.264 175.510 -0.276 0.000 1.208 194 N CA 0.571 53.247 53.050 -0.623 0.000 0.847 194 N CB -0.025 37.971 38.487 -0.818 0.000 1.121 194 N HN 0.325 nan 8.380 nan 0.000 0.479 195 S N -0.425 115.168 115.700 -0.178 0.000 2.528 195 S HA 0.365 4.835 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 -0.358 57.779 58.200 -0.106 0.000 1.052 195 S CB 0.864 64.019 63.200 -0.074 0.000 0.917 195 S HN 0.411 nan 8.310 nan 0.000 0.492 196 G N 4.596 113.362 108.800 -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 1.223 176.104 174.900 -0.033 0.000 1.168 196 G CA 1.032 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 -0.465 120.084 120.570 -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 0.968 62.249 61.300 -0.032 0.000 1.440 197 I CB 0.107 38.090 38.000 -0.028 0.000 1.087 197 I HN 0.118 nan 8.210 nan 0.000 0.440 198 L N -0.396 120.802 121.223 -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 0.279 118.953 118.700 -0.043 0.000 2.444 199 N HA 0.191 4.931 4.740 0.000 0.000 0.262 199 N C 0.145 175.631 175.510 -0.040 0.000 0.974 199 N CA -0.173 52.863 53.050 -0.023 0.000 0.933 199 N CB 1.039 39.559 38.487 0.056 0.000 1.137 199 N HN -0.042 nan 8.380 nan 0.000 0.498 200 R N 2.836 123.261 120.500 -0.125 0.000 2.472 200 R HA 0.083 4.423 4.340 0.000 0.000 0.279 200 R C 1.326 177.716 176.300 0.150 0.000 0.953 200 R CA -0.348 55.703 56.100 -0.080 0.000 1.088 200 R CB -0.477 29.676 30.300 -0.245 0.000 1.197 200 R HN 0.529 nan 8.270 nan 0.000 0.536 201 L N 1.259 122.643 121.223 0.267 0.000 2.131 201 L HA -0.098 4.242 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 -0.261 42.011 42.059 0.354 0.000 0.903 201 L HN -0.063 nan 8.230 nan 0.000 0.435 202 D N -0.744 119.748 120.400 0.154 0.000 2.350 202 D HA -0.102 4.539 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 0.461 54.520 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 -0.431 120.132 120.500 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 -0.120 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 0.687 121.963 121.223 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 1.415 56.279 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 -2.401 112.157 114.554 0.007 0.000 2.721 205 T HA -0.295 4.055 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 1.206 63.294 62.100 -0.019 0.000 1.145 205 T CB -0.798 68.075 68.868 0.007 0.000 0.858 205 T HN 0.281 nan 8.240 nan 0.000 0.459 206 A N 1.719 124.501 122.820 -0.064 0.000 2.131 206 A HA 0.307 4.627 4.320 0.000 0.000 0.220 206 A C 2.546 179.987 177.584 -0.238 0.000 1.158 206 A CA 1.421 53.384 52.037 -0.123 0.000 0.665 206 A CB -1.081 17.869 19.000 -0.083 0.000 0.795 206 A HN 0.751 nan 8.150 nan 0.000 0.460 207 A N 0.322 123.033 122.820 -0.182 0.000 2.239 207 A HA 0.018 4.338 4.320 0.000 0.000 0.209 207 A C 1.224 178.664 177.584 -0.240 0.000 1.171 207 A CA 1.252 53.164 52.037 -0.210 0.000 0.768 207 A CB -0.396 18.529 19.000 -0.124 0.000 0.790 207 A HN 0.746 nan 8.150 nan 0.000 0.478 208 N N -3.604 114.948 118.700 -0.248 0.000 2.116 208 N HA 0.030 4.770 4.740 0.000 0.000 0.230 208 N C -0.209 175.303 175.510 0.004 0.000 1.326 208 N CA -0.096 52.882 53.050 -0.121 0.000 0.867 208 N CB -0.650 37.819 38.487 -0.031 0.000 1.174 208 N HN 0.254 nan 8.380 nan 0.000 0.506 209 Y N 0.468 120.761 120.300 -0.012 0.000 4.134 209 Y HA -0.136 4.414 4.550 0.001 0.000 0.234 209 Y C 1.481 177.374 175.900 -0.013 0.000 1.200 209 Y CA 0.791 58.882 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 0.425 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 0.429 175.354 174.900 0.042 0.000 0.975 210 G CA 0.402 45.531 45.100 0.047 0.000 0.642 210 G HN 0.448 nan 8.290 nan 0.000 0.536 211 M N 1.356 120.989 119.600 0.055 0.000 2.167 211 M HA 0.255 4.735 4.480 0.000 0.000 0.300 211 M C -1.526 174.770 176.300 -0.005 0.000 1.171 211 M CA -1.166 54.154 55.300 0.034 0.000 1.171 211 M CB -0.367 32.267 32.600 0.055 0.000 1.396 211 M HN -0.039 nan 8.290 nan 0.000 0.466 212 P HA 0.043 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 -0.152 31.524 31.700 -0.040 0.000 0.776 213 I N 3.250 123.758 120.570 -0.103 0.000 2.754 213 I HA -0.057 4.113 4.170 0.000 0.000 0.285 213 I C 1.009 176.984 176.117 -0.237 0.000 1.166 213 I CA 0.153 61.360 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 3.040 121.464 118.700 -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 -0.613 37.792 38.487 -0.137 0.000 0.885 214 N HN 0.624 nan 8.380 nan 0.000 0.547 215 S N 0.303 115.594 115.700 -0.682 0.000 2.535 215 S HA 0.272 4.742 4.470 0.000 0.000 0.272 215 S C -0.580 173.971 174.600 -0.082 0.000 1.149 215 S CA -0.841 57.235 58.200 -0.207 0.000 0.888 215 S CB 1.219 64.347 63.200 -0.119 0.000 1.110 215 S HN 0.341 nan 8.310 nan 0.000 0.463 216 N N 4.207 122.977 118.700 0.117 0.000 2.744 216 N HA 0.120 4.860 4.740 0.000 0.000 0.290 216 N C -0.247 175.307 175.510 0.073 0.000 1.206 216 N CA 0.018 53.157 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 0.623 nan 8.380 nan 0.000 0.514 217 L N 2.213 123.462 121.223 0.044 0.000 2.821 217 L HA 0.132 4.473 4.340 0.000 0.000 0.239 217 L C 1.684 178.595 176.870 0.069 0.000 1.391 217 L CA -0.430 54.438 54.840 0.046 0.000 1.231 217 L CB -0.421 41.659 42.059 0.034 0.000 1.598 217 L HN 0.553 nan 8.230 nan 0.000 0.428 218 C N 0.221 119.565 119.300 0.074 0.000 2.467 218 C HA 0.098 4.558 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 -0.074 59.002 59.018 0.098 0.000 1.748 218 C CB -0.260 27.532 27.740 0.088 0.000 1.977 218 C HN 0.461 nan 8.230 nan 0.000 0.501 219 I N 3.086 123.715 120.570 0.098 0.000 2.396 219 I HA 0.150 4.320 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 -0.112 61.243 61.300 0.092 0.000 1.365 219 I CB 0.305 38.344 38.000 0.065 0.000 1.407 219 I HN 0.304 nan 8.210 nan 0.000 0.509 220 N N 6.653 125.372 118.700 0.032 0.000 2.411 220 N HA -0.030 4.710 4.740 0.000 0.000 0.261 220 N C -0.146 175.260 175.510 -0.173 0.000 1.248 220 N CA 0.242 53.223 53.050 -0.114 0.000 0.885 220 N CB 0.493 38.818 38.487 -0.271 0.000 1.062 220 N HN 0.481 nan 8.380 nan 0.000 0.471 221 K N 3.382 123.680 120.400 -0.170 0.000 2.264 221 K HA 0.199 4.519 4.320 0.000 0.000 0.277 221 K C -0.962 175.530 176.600 -0.180 0.000 1.067 221 K CA -0.391 55.834 56.287 -0.104 0.000 0.900 221 K CB 0.070 32.536 32.500 -0.056 0.000 1.124 221 K HN 0.232 nan 8.250 nan 0.000 0.469 222 F N 4.515 124.448 119.950 -0.029 0.000 2.439 222 F HA 0.103 4.630 4.527 0.001 0.000 0.356 222 F C 0.343 176.117 175.800 -0.044 0.000 1.161 222 F CA -0.450 57.528 58.000 -0.038 0.000 1.151 222 F CB 0.714 39.702 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 0.034 176.178 176.094 0.083 0.000 1.078 223 V CA -0.664 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 0.671 nan 8.190 nan 0.000 0.468 224 N N 0.699 119.447 118.700 0.079 0.000 2.478 224 N HA 0.284 5.025 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 1.546 40.068 38.487 0.058 0.000 1.546 224 N HN 0.826 nan 8.380 nan 0.000 0.500 225 H N 2.638 121.709 119.070 0.003 0.000 2.658 225 H HA 0.293 4.849 4.556 0.000 0.000 0.337 225 H C -0.490 174.838 175.328 0.001 0.000 1.009 225 H CA -0.145 55.903 56.048 -0.000 0.000 1.231 225 H CB 0.769 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 4.213 124.446 120.400 -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 1.292 57.458 56.287 -0.203 0.000 0.764 226 K CB -1.292 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 -1.705 118.661 120.400 -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 1.689 55.670 54.000 -0.031 0.000 0.951 227 D CB -0.383 40.398 40.800 -0.032 0.000 1.102 227 D HN 0.319 nan 8.370 nan 0.000 0.423 228 K N 0.121 120.523 120.400 0.002 0.000 2.443 228 K HA 0.571 4.891 4.320 0.000 0.000 0.252 228 K C -0.498 176.129 176.600 0.046 0.000 0.933 228 K CA -0.444 55.856 56.287 0.022 0.000 0.792 228 K CB 1.951 34.471 32.500 0.033 0.000 1.185 228 K HN 0.252 nan 8.250 nan 0.000 0.425 229 S N 2.670 118.396 115.700 0.043 0.000 2.567 229 S HA 0.397 4.867 4.470 0.000 0.000 0.262 229 S C 0.556 175.253 174.600 0.162 0.000 1.237 229 S CA -0.868 57.382 58.200 0.084 0.000 1.093 229 S CB -1.016 62.186 63.200 0.003 0.000 1.095 229 S HN 0.523 nan 8.310 nan 0.000 0.489 230 I N 0.539 121.189 120.570 0.135 0.000 2.428 230 I HA 0.468 4.638 4.170 0.000 0.000 0.289 230 I C 0.103 176.272 176.117 0.088 0.000 1.019 230 I CA -0.902 60.461 61.300 0.106 0.000 1.351 230 I CB 0.987 39.011 38.000 0.039 0.000 1.412 230 I HN 0.497 nan 8.210 nan 0.000 0.513 231 M N 6.832 126.451 119.600 0.031 0.000 2.146 231 M HA 0.465 4.945 4.480 0.000 0.000 0.357 231 M C -1.208 174.930 176.300 -0.270 0.000 1.261 231 M CA -0.425 54.718 55.300 -0.262 0.000 1.106 231 M CB 0.905 33.301 32.600 -0.339 0.000 1.612 231 M HN 0.637 nan 8.290 nan 0.000 0.470 232 L N 5.105 126.116 121.223 -0.352 0.000 2.322 232 L HA 0.433 4.773 4.340 0.000 0.000 0.279 232 L C -0.566 176.228 176.870 -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 2.544 122.387 119.800 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 2.532 31.012 28.738 -0.431 0.000 1.244 233 Q HN 0.731 nan 8.270 nan 0.000 0.464 234 A N 1.634 124.700 122.820 0.409 0.000 2.350 234 A HA 0.849 5.169 4.320 0.000 0.000 0.324 234 A C -0.728 177.029 177.584 0.288 0.000 1.118 234 A CA -0.621 51.610 52.037 0.324 0.000 0.783 234 A CB 1.275 20.433 19.000 0.263 0.000 1.236 234 A HN 0.725 nan 8.150 nan 0.000 0.457 235 A N 1.677 124.574 122.820 0.129 0.000 2.320 235 A HA 0.562 4.882 4.320 0.000 0.000 0.287 235 A C 0.413 177.975 177.584 -0.038 0.000 1.181 235 A CA -0.299 51.715 52.037 -0.039 0.000 0.831 235 A CB -0.093 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 2.968 118.636 115.700 -0.054 0.000 2.519 236 S HA 0.147 4.617 4.470 0.000 0.000 0.320 236 S C 0.169 174.698 174.600 -0.120 0.000 1.179 236 S CA 0.155 58.310 58.200 -0.075 0.000 1.173 236 S CB -0.730 62.497 63.200 0.046 0.000 1.224 236 S HN 0.536 nan 8.310 nan 0.000 0.542 237 I N 4.267 124.725 120.570 -0.187 0.000 2.379 237 I HA 0.216 4.386 4.170 0.000 0.000 0.290 237 I C -0.358 175.593 176.117 -0.278 0.000 1.063 237 I CA -0.250 60.943 61.300 -0.180 0.000 1.351 237 I CB 0.237 38.156 38.000 -0.135 0.000 1.410 237 I HN 0.490 nan 8.210 nan 0.000 0.505 238 Y N 4.160 124.335 120.300 -0.209 0.000 2.496 238 Y HA 0.557 5.107 4.550 0.000 0.000 0.331 238 Y C 0.568 176.549 175.900 0.135 0.000 1.140 238 Y CA -0.392 57.683 58.100 -0.043 0.000 1.166 238 Y CB 2.129 40.491 38.460 -0.163 0.000 1.249 238 Y HN 0.413 nan 8.280 nan 0.000 0.479 239 T N 1.477 116.314 114.554 0.472 0.000 3.159 239 T HA 0.164 4.514 4.350 0.000 0.000 0.343 239 T C -1.668 173.190 174.700 0.263 0.000 1.364 239 T CA -0.762 61.569 62.100 0.385 0.000 1.102 239 T CB 1.263 70.219 68.868 0.146 0.000 1.263 239 T HN 0.674 nan 8.240 nan 0.000 0.477 240 Q N 2.923 122.766 119.800 0.071 0.000 2.771 240 Q HA 0.469 4.809 4.340 0.000 0.000 0.239 240 Q C 1.241 177.192 176.000 -0.082 0.000 1.231 240 Q CA -0.219 55.435 55.803 -0.248 0.000 1.056 240 Q CB -0.147 28.167 28.738 -0.706 0.000 1.284 240 Q HN 0.914 nan 8.270 nan 0.000 0.558 241 G N 2.052 110.840 108.800 -0.019 0.000 3.135 241 G HA2 -0.156 3.804 3.960 0.000 0.000 0.208 241 G HA3 -0.156 3.804 3.960 0.000 0.000 0.208 241 G C 0.439 175.330 174.900 -0.015 0.000 1.212 241 G CA 0.428 45.534 45.100 0.010 0.000 0.928 241 G HN 0.719 nan 8.290 nan 0.000 0.500 242 D N -1.833 118.541 120.400 -0.043 0.000 2.407 242 D HA 0.183 4.823 4.640 0.000 0.000 0.208 242 D C 1.645 177.930 176.300 -0.024 0.000 1.083 242 D CA 0.736 54.714 54.000 -0.036 0.000 0.844 242 D CB -0.084 40.680 40.800 -0.060 0.000 0.967 242 D HN 0.401 nan 8.370 nan 0.000 0.506 243 G N 1.027 109.812 108.800 -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 2.396 122.854 120.500 -0.072 0.000 2.623 244 R HA 0.394 4.734 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 0.439 56.484 56.100 -0.091 0.000 1.083 244 R CB 0.376 30.614 30.300 -0.104 0.000 0.974 244 R HN 0.553 nan 8.270 nan 0.000 0.436 245 E N 4.111 124.257 120.200 -0.091 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 56.073 56.400 -0.069 0.000 0.929 245 E CB 0.341 30.063 29.700 0.037 0.000 0.998 245 E HN 0.571 nan 8.360 nan 0.000 0.442 246 W N 1.809 123.103 121.300 -0.010 0.000 2.322 246 W HA 0.021 4.681 4.660 -0.000 0.000 0.328 246 W C 0.764 177.267 176.519 -0.027 0.000 1.395 246 W CA 0.214 57.547 57.345 -0.020 0.000 1.267 246 W CB 0.375 29.798 29.460 -0.061 0.000 1.259 246 W HN 0.323 nan 8.180 nan 0.000 0.560 247 D N 3.263 123.795 120.400 0.220 0.000 2.374 247 D HA 0.004 4.644 4.640 0.000 0.000 0.240 247 D C 0.888 177.302 176.300 0.190 0.000 1.229 247 D CA 0.167 54.255 54.000 0.147 0.000 0.895 247 D CB 1.044 41.889 40.800 0.076 0.000 1.046 247 D HN 0.334 nan 8.370 nan 0.000 0.498 248 S N 3.827 119.597 115.700 0.117 0.000 2.381 248 S HA -0.301 4.170 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 -0.147 63.074 63.200 0.035 0.000 0.918 248 S HN 0.592 nan 8.310 nan 0.000 0.448 249 K N 1.597 122.050 120.400 0.089 0.000 2.089 249 K HA -0.061 4.259 4.320 0.000 0.000 0.210 249 K C 1.713 178.420 176.600 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 -0.110 120.566 120.570 0.177 0.000 2.406 250 I HA -0.142 4.029 4.170 0.000 0.000 0.249 250 I C 2.469 178.686 176.117 0.167 0.000 1.122 250 I CA 0.951 62.375 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 -0.156 119.491 119.600 0.079 0.000 2.346 251 M HA -0.266 4.215 4.480 0.000 0.000 0.263 251 M C 2.052 178.334 176.300 -0.031 0.000 1.064 251 M CA 1.751 56.913 55.300 -0.231 0.000 1.083 251 M CB -0.041 32.270 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 -0.137 4.390 4.527 0.000 0.000 0.293 252 F C 1.891 177.748 175.800 0.095 0.000 1.116 252 F CA 1.917 59.936 58.000 0.033 0.000 1.212 252 F CB -0.441 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 0.658 120.890 120.200 0.054 0.000 2.085 253 E HA -0.197 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 1.686 58.069 56.400 -0.028 0.000 0.801 253 E CB -0.432 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 0.304 120.879 120.570 0.007 0.000 2.069 254 I HA -0.379 3.791 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 1.467 62.725 61.300 -0.069 0.000 1.311 254 I CB -0.289 37.603 38.000 -0.179 0.000 1.030 254 I HN 0.212 nan 8.210 nan 0.000 0.398 255 M N -0.736 118.855 119.600 -0.015 0.000 2.149 255 M HA -0.264 4.216 4.480 0.000 0.000 0.261 255 M C 2.325 178.586 176.300 -0.065 0.000 1.064 255 M CA 1.884 57.168 55.300 -0.026 0.000 1.102 255 M CB -0.484 32.120 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 1.968 177.698 175.800 -0.117 0.000 1.086 256 F CA 1.705 59.554 58.000 -0.252 0.000 1.375 256 F CB -0.196 38.544 39.000 -0.433 0.000 1.045 256 F HN 0.161 nan 8.300 nan 0.000 0.516 257 D N 0.108 120.587 120.400 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 1.388 55.455 54.000 0.110 0.000 0.829 257 D CB -0.092 40.765 40.800 0.096 0.000 0.981 257 D HN 0.149 nan 8.370 nan 0.000 0.464 258 I N 0.654 121.224 120.570 0.001 0.000 2.099 258 I HA -0.254 3.917 4.170 0.000 0.000 0.239 258 I C 2.421 178.514 176.117 -0.041 0.000 1.066 258 I CA 0.952 62.246 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 1.077 116.712 115.700 -0.109 0.000 2.389 259 S HA -0.265 4.205 4.470 0.000 0.000 0.229 259 S C 2.096 176.594 174.600 -0.170 0.000 1.048 259 S CA 2.858 60.957 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 0.831 115.267 114.554 -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 2.058 64.101 62.100 -0.095 0.000 1.154 260 T CB -1.507 67.407 68.868 0.077 0.000 0.862 260 T HN 0.454 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 -0.041 4.309 4.350 0.000 0.000 0.270 261 T C 2.335 176.976 174.700 -0.097 0.000 1.068 261 T CA 1.209 63.288 62.100 -0.035 0.000 1.131 261 T CB -0.504 68.369 68.868 0.009 0.000 0.871 261 T HN 0.439 nan 8.240 nan 0.000 0.479 262 S N 1.099 116.740 115.700 -0.099 0.000 2.383 262 S HA 0.142 4.613 4.470 0.000 0.000 0.227 262 S C 1.895 176.323 174.600 -0.286 0.000 1.026 262 S CA 0.640 58.726 58.200 -0.190 0.000 0.981 262 S CB -0.290 62.923 63.200 0.022 0.000 0.818 262 S HN 0.402 nan 8.310 nan 0.000 0.472 263 L N 0.768 121.860 121.223 -0.218 0.000 2.313 263 L HA 0.059 4.399 4.340 0.000 0.000 0.214 263 L C 2.530 179.264 176.870 -0.227 0.000 1.119 263 L CA 0.613 55.295 54.840 -0.263 0.000 0.809 263 L CB -0.247 41.578 42.059 -0.390 0.000 0.933 263 L HN 0.174 nan 8.230 nan 0.000 0.449 264 R N 0.248 120.644 120.500 -0.174 0.000 2.092 264 R HA -0.104 4.236 4.340 0.000 0.000 0.231 264 R C 1.890 178.112 176.300 -0.130 0.000 1.119 264 R CA 1.518 57.548 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 -0.044 119.754 119.914 -0.192 0.000 2.649 265 V HA -0.028 4.092 4.120 0.000 0.000 0.248 265 V C 1.431 177.411 176.094 -0.190 0.000 1.054 265 V CA 0.702 62.889 62.300 -0.190 0.000 1.073 265 V CB -0.313 31.347 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 0.268 4.608 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 1.018 55.744 54.840 -0.190 0.000 0.911 266 L CB -1.233 40.699 42.059 -0.212 0.000 1.077 266 L HN 0.275 nan 8.230 nan 0.000 0.438 267 G N 0.749 109.467 108.800 -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 1.676 176.539 174.900 -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 0.001 0.000 2.127 268 R HA -0.054 4.287 4.340 0.000 0.000 0.238 268 R C 1.107 177.430 176.300 0.038 0.000 1.134 268 R CA 1.729 57.883 56.100 0.090 0.000 0.975 268 R CB -0.506 29.846 30.300 0.086 0.000 0.865 268 R HN 0.153 nan 8.270 nan 0.000 0.447 269 D N 0.339 120.700 120.400 -0.064 0.000 2.328 269 D HA 0.131 4.771 4.640 0.000 0.000 0.226 269 D C 1.420 177.556 176.300 -0.272 0.000 1.066 269 D CA 0.394 54.269 54.000 -0.209 0.000 0.861 269 D CB 0.445 41.119 40.800 -0.210 0.000 0.912 269 D HN 0.299 nan 8.370 nan 0.000 0.521 270 L N -1.484 119.648 121.223 -0.151 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 -0.118 54.630 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 2.857 60.814 58.000 -0.072 0.000 1.327 271 F CB 0.005 38.972 39.000 -0.054 0.000 0.898 271 F HN 0.287 nan 8.300 nan 0.000 0.540 272 E N -0.232 120.163 120.200 0.326 0.000 2.153 272 E HA -0.312 4.038 4.350 0.000 0.000 0.194 272 E C 2.020 178.674 176.600 0.089 0.000 0.988 272 E CA 1.378 57.888 56.400 0.182 0.000 0.811 272 E CB -0.760 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 0.290 120.106 119.800 0.028 0.000 2.291 273 Q HA -0.061 4.279 4.340 0.000 0.000 0.206 273 Q C 1.990 177.998 176.000 0.014 0.000 0.976 273 Q CA 0.818 56.616 55.803 -0.009 0.000 0.875 273 Q CB 0.080 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 -1.060 120.179 121.223 0.027 0.000 2.307 274 L HA 0.017 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 0.577 55.429 54.840 0.020 0.000 0.816 274 L CB 0.433 42.466 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 1.419 176.165 174.700 0.078 0.000 0.904 275 T CA 0.355 62.528 62.100 0.121 0.000 0.962 275 T CB -0.175 68.828 68.868 0.225 0.000 1.221 275 T HN 0.298 nan 8.240 nan 0.000 0.641 276 S N -0.313 115.420 115.700 0.055 0.000 2.522 276 S HA 0.201 4.671 4.470 0.000 0.000 0.227 276 S C 0.604 175.226 174.600 0.037 0.000 0.986 276 S CA 0.079 58.303 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