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 2dso_1_E DATA FIRST_RESID 6 DATA SEQUENCE QDLPTLFYSG KSNSAVPIIS ESELQTITAE PWLEISKKGL QLEGLNFDRQ DATA SEQUENCE GQLFLLDVFE GNIFKINPET KEIKRPFVSH KANPAAIKIH KDGRLFVCYL DATA SEQUENCE GDFKSTGGIF AATENGDNLQ DIIEDLSTAY CINDMVFDSK GGFYFTDFRG DATA SEQUENCE YSTNPLGGVY YVSPDFRTVT PIIQNISVAN GIALSTDEKV LWVTETTANR DATA SEQUENCE LHRIALEDDG VTIQPFGATI PYYFTGHEGP DSCCIDSDDN LYVAMYGQGR DATA SEQUENCE VLVFNKRGYP IGQILIPGRD EGHMLRSTHP QFIPGTNQLI ICSNDIEMGG DATA SEQUENCE GSMLYTVNGF AKGHQSFQFQ L 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.015 176.000 0.025 0.000 1.003 6 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 6 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 7 D N 0.951 121.367 120.400 0.026 0.000 2.368 7 D HA 0.416 5.055 4.640 -0.001 0.000 0.218 7 D C 0.215 176.529 176.300 0.024 0.000 1.112 7 D CA -0.033 53.984 54.000 0.030 0.000 0.834 7 D CB 0.616 41.434 40.800 0.030 0.000 0.953 7 D HN 0.145 nan 8.370 nan 0.000 0.505 8 L N 1.323 122.551 121.223 0.009 0.000 2.452 8 L HA 0.225 4.564 4.340 -0.001 0.000 0.267 8 L C -1.908 174.945 176.870 -0.027 0.000 1.188 8 L CA -1.600 53.236 54.840 -0.007 0.000 0.821 8 L CB 0.100 42.141 42.059 -0.030 0.000 1.102 8 L HN -0.303 nan 8.230 nan 0.000 0.470 9 P HA 0.046 nan 4.420 nan 0.000 0.265 9 P C -0.969 176.254 177.300 -0.128 0.000 1.193 9 P CA 0.279 63.352 63.100 -0.045 0.000 0.765 9 P CB 0.583 32.261 31.700 -0.036 0.000 0.823 10 T N 3.064 117.506 114.554 -0.188 0.000 2.900 10 T HA 0.499 4.848 4.350 -0.001 0.000 0.295 10 T C -0.411 173.888 174.700 -0.670 0.000 1.044 10 T CA -0.600 61.219 62.100 -0.469 0.000 0.995 10 T CB 0.810 69.281 68.868 -0.661 0.000 1.072 10 T HN 0.126 nan 8.240 nan 0.000 0.473 11 L N 2.868 123.579 121.223 -0.852 0.000 2.282 11 L HA 0.607 4.946 4.340 -0.001 0.000 0.288 11 L C -1.055 175.123 176.870 -1.153 0.000 1.033 11 L CA -0.608 53.634 54.840 -0.997 0.000 0.807 11 L CB 0.553 41.746 42.059 -1.444 0.000 1.209 11 L HN 0.562 nan 8.230 nan 0.000 0.423 12 F N 0.927 120.645 119.950 -0.387 0.000 2.556 12 F HA 0.339 4.866 4.527 -0.001 0.000 0.327 12 F C -0.216 175.642 175.800 0.098 0.000 1.059 12 F CA -0.669 57.244 58.000 -0.145 0.000 0.953 12 F CB 1.053 40.031 39.000 -0.036 0.000 1.227 12 F HN 0.188 nan 8.300 nan 0.000 0.478 13 Y N 1.261 121.841 120.300 0.465 0.000 2.851 13 Y HA 0.246 4.795 4.550 -0.001 0.000 0.369 13 Y C 0.536 176.558 175.900 0.204 0.000 1.226 13 Y CA -0.737 57.554 58.100 0.319 0.000 1.949 13 Y CB -0.965 37.618 38.460 0.206 0.000 2.059 13 Y HN 0.397 nan 8.280 nan 0.000 0.420 14 S N -1.365 114.530 115.700 0.324 0.000 2.664 14 S HA 0.861 5.330 4.470 -0.001 0.000 0.304 14 S C 0.753 175.442 174.600 0.149 0.000 1.099 14 S CA -0.389 57.924 58.200 0.188 0.000 1.003 14 S CB 1.904 65.183 63.200 0.132 0.000 1.092 14 S HN 0.818 nan 8.310 nan 0.000 0.525 15 G N 1.998 110.854 108.800 0.092 0.000 2.594 15 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.297 15 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.297 15 G C 0.423 175.361 174.900 0.064 0.000 1.273 15 G CA 0.585 45.725 45.100 0.067 0.000 0.974 15 G HN 0.841 nan 8.290 nan 0.000 0.552 16 K N 0.445 120.876 120.400 0.051 0.000 2.515 16 K HA 0.106 4.425 4.320 -0.001 0.000 0.196 16 K C 2.659 179.283 176.600 0.039 0.000 1.038 16 K CA 0.993 57.298 56.287 0.031 0.000 0.967 16 K CB -0.125 32.389 32.500 0.023 0.000 0.780 16 K HN 0.280 nan 8.250 nan 0.000 0.483 17 S N 1.194 116.949 115.700 0.092 0.000 2.515 17 S HA -0.077 4.392 4.470 -0.001 0.000 0.231 17 S C 1.328 176.008 174.600 0.134 0.000 0.987 17 S CA 0.870 59.136 58.200 0.110 0.000 0.936 17 S CB -0.110 63.249 63.200 0.265 0.000 0.766 17 S HN 0.338 nan 8.310 nan 0.000 0.528 18 N N 1.028 119.799 118.700 0.119 0.000 2.236 18 N HA 0.131 4.871 4.740 -0.001 0.000 0.196 18 N C 0.265 175.752 175.510 -0.040 0.000 1.114 18 N CA -0.050 53.038 53.050 0.064 0.000 0.859 18 N CB 0.290 38.829 38.487 0.086 0.000 0.982 18 N HN 0.140 nan 8.380 nan 0.000 0.493 19 S N -0.958 114.716 115.700 -0.043 0.000 2.584 19 S HA 0.510 4.980 4.470 -0.001 0.000 0.273 19 S C 1.298 175.815 174.600 -0.139 0.000 1.311 19 S CA -0.096 58.051 58.200 -0.089 0.000 1.034 19 S CB 1.166 64.313 63.200 -0.088 0.000 0.939 19 S HN 0.313 nan 8.310 nan 0.000 0.513 20 A N 3.129 125.852 122.820 -0.163 0.000 1.968 20 A HA 0.148 4.468 4.320 -0.001 0.000 0.217 20 A C 0.989 178.351 177.584 -0.371 0.000 1.169 20 A CA 1.335 53.260 52.037 -0.187 0.000 0.638 20 A CB -0.394 18.522 19.000 -0.140 0.000 0.812 20 A HN 1.542 nan 8.150 nan 0.000 0.446 21 V N -2.744 116.865 119.914 -0.508 0.000 2.502 21 V HA 0.330 4.449 4.120 -0.001 0.000 0.261 21 V C -3.055 172.655 176.094 -0.640 0.000 0.996 21 V CA -2.058 59.579 62.300 -1.105 0.000 1.095 21 V CB 0.499 31.852 31.823 -0.785 0.000 1.325 21 V HN 0.237 nan 8.190 nan 0.000 0.574 22 P HA 0.309 nan 4.420 nan 0.000 0.267 22 P C -0.203 177.129 177.300 0.054 0.000 1.205 22 P CA 0.315 63.361 63.100 -0.090 0.000 0.765 22 P CB 1.508 33.191 31.700 -0.028 0.000 0.828 23 I N 5.451 126.052 120.570 0.051 0.000 2.291 23 I HA 0.429 4.598 4.170 -0.001 0.000 0.290 23 I C 0.653 176.820 176.117 0.083 0.000 1.050 23 I CA -0.280 61.079 61.300 0.098 0.000 1.245 23 I CB 0.318 38.356 38.000 0.063 0.000 1.405 23 I HN 0.349 nan 8.210 nan 0.000 0.478 24 I N 3.976 124.612 120.570 0.110 0.000 2.882 24 I HA 0.313 4.482 4.170 -0.001 0.000 0.298 24 I C -0.795 175.381 176.117 0.099 0.000 1.462 24 I CA -0.101 61.250 61.300 0.084 0.000 1.000 24 I CB 2.269 40.308 38.000 0.065 0.000 1.340 24 I HN 0.358 nan 8.210 nan 0.000 0.462 25 S N 3.704 119.450 115.700 0.077 0.000 2.654 25 S HA 0.299 4.769 4.470 -0.001 0.000 0.283 25 S C 0.734 175.380 174.600 0.077 0.000 1.180 25 S CA -0.614 57.636 58.200 0.083 0.000 1.021 25 S CB 1.728 64.964 63.200 0.061 0.000 1.018 25 S HN 0.709 nan 8.310 nan 0.000 0.532 26 E N 1.385 121.644 120.200 0.098 0.000 2.118 26 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 26 E C 2.008 178.637 176.600 0.050 0.000 0.992 26 E CA 1.552 57.999 56.400 0.079 0.000 0.804 26 E CB -0.138 29.633 29.700 0.119 0.000 0.741 26 E HN 0.717 nan 8.360 nan 0.000 0.458 27 S N 0.626 116.355 115.700 0.050 0.000 2.469 27 S HA -0.142 4.327 4.470 -0.001 0.000 0.238 27 S C 1.496 176.114 174.600 0.030 0.000 0.998 27 S CA 0.928 59.150 58.200 0.037 0.000 0.957 27 S CB -0.126 63.094 63.200 0.035 0.000 0.764 27 S HN 0.264 nan 8.310 nan 0.000 0.514 28 E N 0.542 120.762 120.200 0.033 0.000 2.472 28 E HA 0.292 4.641 4.350 -0.001 0.000 0.196 28 E C -0.016 176.600 176.600 0.028 0.000 1.033 28 E CA -0.330 56.088 56.400 0.030 0.000 0.886 28 E CB 0.030 29.750 29.700 0.034 0.000 0.944 28 E HN 0.502 nan 8.360 nan 0.000 0.492 29 L N 2.162 123.398 121.223 0.022 0.000 2.499 29 L HA -0.033 4.306 4.340 -0.001 0.000 0.281 29 L C 0.812 177.695 176.870 0.022 0.000 1.234 29 L CA 0.088 54.935 54.840 0.013 0.000 0.839 29 L CB 0.151 42.199 42.059 -0.019 0.000 1.104 29 L HN 0.161 nan 8.230 nan 0.000 0.500 30 Q N 2.001 121.825 119.800 0.040 0.000 2.244 30 Q HA 0.068 4.407 4.340 -0.001 0.000 0.278 30 Q C -1.039 174.969 176.000 0.013 0.000 1.093 30 Q CA 0.219 56.050 55.803 0.046 0.000 0.916 30 Q CB 0.491 29.283 28.738 0.091 0.000 1.159 30 Q HN 0.603 nan 8.270 nan 0.000 0.384 31 T N 5.816 120.373 114.554 0.004 0.000 2.863 31 T HA 0.678 5.027 4.350 -0.001 0.000 0.285 31 T C -0.385 174.303 174.700 -0.019 0.000 1.009 31 T CA -0.652 61.440 62.100 -0.013 0.000 0.989 31 T CB 0.855 69.720 68.868 -0.005 0.000 1.004 31 T HN 0.664 nan 8.240 nan 0.000 0.455 32 I N -1.398 119.150 120.570 -0.037 0.000 3.074 32 I HA 0.762 4.931 4.170 -0.001 0.000 0.310 32 I C -0.939 175.156 176.117 -0.036 0.000 1.153 32 I CA -0.989 60.289 61.300 -0.037 0.000 0.993 32 I CB 2.575 40.536 38.000 -0.066 0.000 1.237 32 I HN 0.363 nan 8.210 nan 0.000 0.443 33 T N 2.907 117.445 114.554 -0.026 0.000 2.779 33 T HA 0.670 5.019 4.350 -0.001 0.000 0.280 33 T C 0.186 174.877 174.700 -0.015 0.000 0.987 33 T CA -0.361 61.723 62.100 -0.026 0.000 0.966 33 T CB 1.431 70.292 68.868 -0.012 0.000 0.933 33 T HN 0.840 nan 8.240 nan 0.000 0.442 34 A N 3.228 126.033 122.820 -0.026 0.000 2.448 34 A HA 0.378 4.697 4.320 -0.001 0.000 0.239 34 A C 0.429 178.094 177.584 0.135 0.000 1.080 34 A CA -0.228 51.828 52.037 0.032 0.000 0.779 34 A CB 0.244 19.258 19.000 0.023 0.000 1.026 34 A HN 0.709 nan 8.150 nan 0.000 0.499 35 E N 1.629 121.932 120.200 0.171 0.000 2.179 35 E HA 0.352 4.701 4.350 -0.001 0.000 0.275 35 E C -2.487 174.259 176.600 0.244 0.000 0.945 35 E CA -1.868 54.644 56.400 0.185 0.000 0.792 35 E CB 1.479 31.246 29.700 0.112 0.000 1.125 35 E HN 0.450 nan 8.360 nan 0.000 0.397 36 P HA -0.068 nan 4.420 nan 0.000 0.268 36 P C -0.101 177.217 177.300 0.029 0.000 1.204 36 P CA 0.239 63.272 63.100 -0.112 0.000 0.768 36 P CB 0.803 32.430 31.700 -0.123 0.000 0.842 37 W N 5.175 126.332 121.300 -0.238 0.000 3.033 37 W HA 0.357 5.016 4.660 -0.001 0.000 0.250 37 W C -0.813 175.618 176.519 -0.146 0.000 1.105 37 W CA 0.503 57.766 57.345 -0.137 0.000 1.655 37 W CB 0.350 29.756 29.460 -0.091 0.000 1.001 37 W HN 0.220 nan 8.180 nan 0.000 0.653 38 L N 1.431 122.576 121.223 -0.130 0.000 2.588 38 L HA 0.331 4.671 4.340 -0.001 0.000 0.263 38 L C -1.064 175.677 176.870 -0.215 0.000 0.935 38 L CA -0.727 53.938 54.840 -0.293 0.000 0.891 38 L CB 1.561 43.336 42.059 -0.473 0.000 1.318 38 L HN -0.028 nan 8.230 nan 0.000 0.409 39 E N 4.482 124.554 120.200 -0.214 0.000 2.223 39 E HA 0.213 4.562 4.350 -0.001 0.000 0.282 39 E C 0.476 176.959 176.600 -0.195 0.000 1.046 39 E CA -0.494 55.797 56.400 -0.182 0.000 0.857 39 E CB 0.792 30.404 29.700 -0.147 0.000 1.055 39 E HN 0.682 nan 8.360 nan 0.000 0.409 40 I N 2.275 122.721 120.570 -0.205 0.000 2.406 40 I HA -0.049 4.120 4.170 -0.001 0.000 0.249 40 I C 1.138 177.101 176.117 -0.257 0.000 1.122 40 I CA 0.926 62.044 61.300 -0.302 0.000 1.431 40 I CB -0.545 37.226 38.000 -0.380 0.000 1.087 40 I HN 0.369 nan 8.210 nan 0.000 0.424 41 S N -0.848 114.758 115.700 -0.157 0.000 2.567 41 S HA 0.293 4.762 4.470 -0.001 0.000 0.270 41 S C 0.394 174.965 174.600 -0.049 0.000 1.152 41 S CA -0.640 57.504 58.200 -0.093 0.000 0.835 41 S CB 1.425 64.586 63.200 -0.063 0.000 1.115 41 S HN -0.071 nan 8.310 nan 0.000 0.459 42 K N 0.985 121.368 120.400 -0.028 0.000 2.243 42 K HA 0.187 4.506 4.320 -0.001 0.000 0.201 42 K C 0.147 176.755 176.600 0.013 0.000 1.051 42 K CA 0.689 56.970 56.287 -0.010 0.000 0.970 42 K CB -0.096 32.398 32.500 -0.009 0.000 0.755 42 K HN 0.379 nan 8.250 nan 0.000 0.465 43 K N 0.732 121.145 120.400 0.021 0.000 2.154 43 K HA 0.186 4.505 4.320 -0.001 0.000 0.264 43 K C 0.375 177.010 176.600 0.059 0.000 1.008 43 K CA -0.321 55.993 56.287 0.045 0.000 0.937 43 K CB 0.781 33.313 32.500 0.054 0.000 1.002 43 K HN 0.027 nan 8.250 nan 0.000 0.469 44 G N 2.543 111.392 108.800 0.081 0.000 2.372 44 G HA2 0.367 4.326 3.960 -0.001 0.000 0.286 44 G HA3 0.367 4.326 3.960 -0.001 0.000 0.286 44 G C -0.346 174.633 174.900 0.132 0.000 1.153 44 G CA -0.333 44.830 45.100 0.105 0.000 0.985 44 G HN 0.335 nan 8.290 nan 0.000 0.429 45 L N 1.683 122.975 121.223 0.115 0.000 2.346 45 L HA 0.338 4.677 4.340 -0.001 0.000 0.276 45 L C 0.191 177.108 176.870 0.079 0.000 1.006 45 L CA -1.050 53.861 54.840 0.119 0.000 0.817 45 L CB 2.448 44.579 42.059 0.120 0.000 1.272 45 L HN 0.434 nan 8.230 nan 0.000 0.421 46 Q N 2.819 122.612 119.800 -0.011 0.000 2.837 46 Q HA 0.240 4.579 4.340 -0.001 0.000 0.235 46 Q C -0.846 175.090 176.000 -0.106 0.000 1.348 46 Q CA -0.332 55.387 55.803 -0.140 0.000 0.990 46 Q CB -0.075 28.246 28.738 -0.695 0.000 1.570 46 Q HN 0.350 nan 8.270 nan 0.000 0.575 47 L N 2.635 123.861 121.223 0.005 0.000 2.485 47 L HA 0.235 4.575 4.340 -0.001 0.000 0.275 47 L C 0.414 177.291 176.870 0.012 0.000 1.207 47 L CA 1.064 55.921 54.840 0.028 0.000 0.855 47 L CB 0.410 42.498 42.059 0.050 0.000 1.114 47 L HN 0.617 nan 8.230 nan 0.000 0.485 48 E N 0.523 120.723 120.200 -0.002 0.000 2.432 48 E HA 0.347 4.697 4.350 -0.001 0.000 0.279 48 E C -0.200 176.351 176.600 -0.083 0.000 1.099 48 E CA -0.014 56.382 56.400 -0.007 0.000 0.859 48 E CB 1.602 31.277 29.700 -0.042 0.000 1.402 48 E HN 0.553 nan 8.360 nan 0.000 0.451 49 G N 1.531 110.239 108.800 -0.154 0.000 2.338 49 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.296 49 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.296 49 G C 0.116 174.762 174.900 -0.424 0.000 1.040 49 G CA 0.814 45.715 45.100 -0.333 0.000 1.004 49 G HN 0.198 nan 8.290 nan 0.000 0.509 50 L N 0.181 121.003 121.223 -0.669 0.000 2.490 50 L HA 0.315 4.654 4.340 -0.001 0.000 0.274 50 L C 0.821 177.559 176.870 -0.220 0.000 1.201 50 L CA 0.107 54.734 54.840 -0.355 0.000 0.869 50 L CB 0.621 42.535 42.059 -0.242 0.000 1.123 50 L HN 0.425 nan 8.230 nan 0.000 0.484 51 N N 2.374 121.000 118.700 -0.124 0.000 2.521 51 N HA 0.314 5.053 4.740 -0.001 0.000 0.269 51 N C -1.601 173.952 175.510 0.071 0.000 1.079 51 N CA -0.540 52.550 53.050 0.067 0.000 0.980 51 N CB 1.427 39.962 38.487 0.080 0.000 1.667 51 N HN 0.170 nan 8.380 nan 0.000 0.498 52 F N 1.508 121.607 119.950 0.249 0.000 2.399 52 F HA 0.254 4.780 4.527 -0.001 0.000 0.334 52 F C 1.064 177.027 175.800 0.270 0.000 1.097 52 F CA -0.438 57.746 58.000 0.307 0.000 1.076 52 F CB 0.852 40.067 39.000 0.358 0.000 1.162 52 F HN 0.433 nan 8.300 nan 0.000 0.495 53 D N 1.101 121.788 120.400 0.479 0.000 2.451 53 D HA 0.149 4.788 4.640 -0.001 0.000 0.259 53 D C 1.169 177.655 176.300 0.309 0.000 1.201 53 D CA -0.637 53.542 54.000 0.298 0.000 1.028 53 D CB 0.431 41.469 40.800 0.397 0.000 1.095 53 D HN 0.534 nan 8.370 nan 0.000 0.539 54 R N -1.085 119.510 120.500 0.159 0.000 2.200 54 R HA -0.123 4.216 4.340 -0.001 0.000 0.234 54 R C 0.903 177.377 176.300 0.291 0.000 1.127 54 R CA 1.081 57.332 56.100 0.251 0.000 0.989 54 R CB 0.056 30.418 30.300 0.103 0.000 0.869 54 R HN 0.426 nan 8.270 nan 0.000 0.459 55 Q N -0.896 119.051 119.800 0.245 0.000 2.246 55 Q HA 0.139 4.479 4.340 -0.001 0.000 0.202 55 Q C 0.818 176.943 176.000 0.208 0.000 0.883 55 Q CA 0.673 56.590 55.803 0.190 0.000 0.952 55 Q CB 1.216 30.043 28.738 0.149 0.000 1.078 55 Q HN 0.541 nan 8.270 nan 0.000 0.493 56 G N 1.164 110.145 108.800 0.302 0.000 2.148 56 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.254 56 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.254 56 G C 0.041 175.188 174.900 0.410 0.000 0.981 56 G CA 0.002 45.288 45.100 0.311 0.000 0.670 56 G HN 0.231 nan 8.290 nan 0.000 0.528 57 Q N -0.570 119.425 119.800 0.325 0.000 2.235 57 Q HA 0.628 4.967 4.340 -0.001 0.000 0.250 57 Q C 0.171 176.198 176.000 0.045 0.000 0.909 57 Q CA -0.828 55.066 55.803 0.151 0.000 0.910 57 Q CB 1.984 30.711 28.738 -0.018 0.000 1.223 57 Q HN 0.435 nan 8.270 nan 0.000 0.432 58 L N 2.509 123.618 121.223 -0.190 0.000 2.292 58 L HA 0.461 4.800 4.340 -0.001 0.000 0.284 58 L C -1.357 175.235 176.870 -0.463 0.000 1.065 58 L CA 0.094 54.602 54.840 -0.554 0.000 0.806 58 L CB 0.264 41.974 42.059 -0.583 0.000 1.175 58 L HN 0.385 nan 8.230 nan 0.000 0.431 59 F N 5.806 125.616 119.950 -0.233 0.000 2.520 59 F HA 0.735 5.261 4.527 -0.001 0.000 0.322 59 F C -0.096 175.628 175.800 -0.126 0.000 1.103 59 F CA -0.472 57.467 58.000 -0.102 0.000 0.926 59 F CB 1.733 40.702 39.000 -0.051 0.000 1.154 59 F HN 0.542 nan 8.300 nan 0.000 0.453 60 L N 1.787 123.102 121.223 0.152 0.000 2.801 60 L HA 0.942 5.281 4.340 -0.001 0.000 0.264 60 L C -1.986 174.953 176.870 0.116 0.000 1.086 60 L CA -1.367 53.518 54.840 0.075 0.000 0.920 60 L CB 2.161 44.247 42.059 0.045 0.000 1.529 60 L HN 0.478 nan 8.230 nan 0.000 0.399 61 L N -1.794 119.472 121.223 0.072 0.000 2.502 61 L HA 0.766 5.105 4.340 -0.001 0.000 0.253 61 L C -1.601 175.305 176.870 0.060 0.000 1.070 61 L CA -0.490 54.355 54.840 0.007 0.000 0.871 61 L CB 1.438 43.432 42.059 -0.108 0.000 1.487 61 L HN 0.772 nan 8.230 nan 0.000 0.408 62 D N -0.169 120.237 120.400 0.010 0.000 2.502 62 D HA 0.349 4.988 4.640 -0.001 0.000 0.249 62 D C 0.308 176.542 176.300 -0.111 0.000 1.092 62 D CA -0.537 53.462 54.000 -0.001 0.000 0.839 62 D CB 2.486 43.355 40.800 0.116 0.000 1.264 62 D HN 0.343 nan 8.370 nan 0.000 0.511 63 V N 2.466 122.229 119.914 -0.252 0.000 2.237 63 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 63 V C 1.938 177.966 176.094 -0.110 0.000 1.046 63 V CA 1.463 63.596 62.300 -0.278 0.000 1.007 63 V CB -0.822 30.696 31.823 -0.507 0.000 0.638 63 V HN 0.550 nan 8.190 nan 0.000 0.445 64 F N 0.458 120.458 119.950 0.084 0.000 2.293 64 F HA -0.018 4.508 4.527 -0.001 0.000 0.300 64 F C 2.367 178.194 175.800 0.046 0.000 1.086 64 F CA 0.828 58.878 58.000 0.083 0.000 1.375 64 F CB -0.685 38.375 39.000 0.101 0.000 1.045 64 F HN 0.265 nan 8.300 nan 0.000 0.516 65 E N -1.073 119.224 120.200 0.161 0.000 2.431 65 E HA 0.204 4.553 4.350 -0.001 0.000 0.200 65 E C 1.702 178.304 176.600 0.002 0.000 0.995 65 E CA 0.493 56.943 56.400 0.084 0.000 0.915 65 E CB 0.175 29.923 29.700 0.081 0.000 0.930 65 E HN 0.347 nan 8.360 nan 0.000 0.496 66 G N 2.613 111.395 108.800 -0.030 0.000 2.153 66 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.252 66 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.252 66 G C -0.039 174.745 174.900 -0.193 0.000 0.994 66 G CA 0.029 45.077 45.100 -0.086 0.000 0.698 66 G HN 0.148 nan 8.290 nan 0.000 0.521 67 N N -0.166 118.373 118.700 -0.268 0.000 2.513 67 N HA 0.394 5.134 4.740 -0.001 0.000 0.268 67 N C -0.074 174.993 175.510 -0.738 0.000 1.180 67 N CA 0.225 52.949 53.050 -0.543 0.000 0.948 67 N CB 0.927 38.984 38.487 -0.717 0.000 1.083 67 N HN 0.140 nan 8.380 nan 0.000 0.455 68 I N 3.313 123.398 120.570 -0.809 0.000 2.339 68 I HA 0.320 4.490 4.170 -0.001 0.000 0.290 68 I C -0.413 175.354 176.117 -0.583 0.000 0.994 68 I CA -0.286 60.612 61.300 -0.669 0.000 1.191 68 I CB 0.373 37.800 38.000 -0.956 0.000 1.343 68 I HN 0.261 nan 8.210 nan 0.000 0.458 69 F N 5.058 124.973 119.950 -0.057 0.000 2.458 69 F HA 0.610 5.136 4.527 -0.001 0.000 0.330 69 F C 0.333 176.093 175.800 -0.067 0.000 1.082 69 F CA -0.886 57.084 58.000 -0.049 0.000 0.995 69 F CB 1.408 40.366 39.000 -0.070 0.000 1.170 69 F HN 0.232 nan 8.300 nan 0.000 0.478 70 K N 3.420 123.838 120.400 0.030 0.000 2.463 70 K HA 0.692 5.012 4.320 -0.001 0.000 0.255 70 K C -1.644 174.827 176.600 -0.215 0.000 0.942 70 K CA -0.320 55.748 56.287 -0.364 0.000 0.814 70 K CB 1.185 33.410 32.500 -0.458 0.000 1.122 70 K HN 0.674 nan 8.250 nan 0.000 0.425 71 I N 2.824 123.246 120.570 -0.248 0.000 2.509 71 I HA 0.231 4.400 4.170 -0.001 0.000 0.293 71 I C -0.384 175.682 176.117 -0.086 0.000 1.020 71 I CA -1.132 60.087 61.300 -0.135 0.000 1.088 71 I CB 1.900 39.845 38.000 -0.091 0.000 1.267 71 I HN 0.558 nan 8.210 nan 0.000 0.430 72 N N 7.246 125.912 118.700 -0.057 0.000 2.420 72 N HA 0.248 4.987 4.740 -0.001 0.000 0.249 72 N C -2.078 173.457 175.510 0.043 0.000 1.033 72 N CA -1.909 51.142 53.050 0.000 0.000 0.944 72 N CB 1.779 40.254 38.487 -0.019 0.000 1.113 72 N HN 0.245 nan 8.380 nan 0.000 0.502 73 P HA -0.116 nan 4.420 nan 0.000 0.219 73 P C 0.924 178.347 177.300 0.206 0.000 1.146 73 P CA 1.015 64.331 63.100 0.360 0.000 0.808 73 P CB 0.488 32.486 31.700 0.496 0.000 0.779 74 E N -0.533 119.735 120.200 0.113 0.000 2.033 74 E HA -0.115 4.234 4.350 -0.001 0.000 0.189 74 E C 1.547 178.143 176.600 -0.007 0.000 0.979 74 E CA 1.856 58.293 56.400 0.062 0.000 0.802 74 E CB -0.221 29.509 29.700 0.051 0.000 0.763 74 E HN 0.229 nan 8.360 nan 0.000 0.449 75 T N -2.527 112.006 114.554 -0.034 0.000 3.044 75 T HA 0.186 4.535 4.350 -0.001 0.000 0.250 75 T C 0.727 175.347 174.700 -0.132 0.000 1.081 75 T CA 0.402 62.460 62.100 -0.069 0.000 1.040 75 T CB 0.206 69.045 68.868 -0.049 0.000 0.962 75 T HN 0.060 nan 8.240 nan 0.000 0.506 76 K N 0.583 120.874 120.400 -0.182 0.000 3.446 76 K HA -0.147 4.172 4.320 -0.001 0.000 0.312 76 K C 0.036 176.513 176.600 -0.204 0.000 1.329 76 K CA 0.930 57.043 56.287 -0.290 0.000 0.935 76 K CB -2.066 30.219 32.500 -0.358 0.000 1.281 76 K HN 0.816 nan 8.250 nan 0.000 0.457 77 E N 0.778 120.898 120.200 -0.133 0.000 2.414 77 E HA 0.153 4.502 4.350 -0.001 0.000 0.263 77 E C -0.448 176.091 176.600 -0.102 0.000 1.000 77 E CA 0.118 56.459 56.400 -0.099 0.000 0.914 77 E CB 0.416 30.078 29.700 -0.063 0.000 0.948 77 E HN 0.254 nan 8.360 nan 0.000 0.444 78 I N 4.434 124.951 120.570 -0.088 0.000 2.382 78 I HA 0.299 4.468 4.170 -0.001 0.000 0.286 78 I C -0.371 175.745 176.117 -0.000 0.000 1.002 78 I CA -0.880 60.377 61.300 -0.071 0.000 1.135 78 I CB 1.513 39.439 38.000 -0.123 0.000 1.288 78 I HN 0.283 nan 8.210 nan 0.000 0.448 79 K N 4.561 124.982 120.400 0.035 0.000 2.267 79 K HA 0.522 4.841 4.320 -0.001 0.000 0.246 79 K C -0.353 176.340 176.600 0.155 0.000 0.954 79 K CA -0.799 55.532 56.287 0.073 0.000 0.824 79 K CB 1.483 34.007 32.500 0.040 0.000 1.167 79 K HN 0.255 nan 8.250 nan 0.000 0.431 80 R N 3.851 124.427 120.500 0.127 0.000 2.587 80 R HA 0.224 4.563 4.340 -0.001 0.000 0.283 80 R C -1.865 174.451 176.300 0.028 0.000 1.472 80 R CA -1.892 54.235 56.100 0.045 0.000 1.578 80 R CB 0.164 30.485 30.300 0.036 0.000 1.130 80 R HN 0.515 nan 8.270 nan 0.000 0.602 81 P HA -0.134 nan 4.420 nan 0.000 0.216 81 P C 0.086 177.572 177.300 0.310 0.000 1.153 81 P CA 1.324 64.557 63.100 0.222 0.000 0.858 81 P CB 0.047 31.971 31.700 0.372 0.000 0.789 82 F N -3.819 116.123 119.950 -0.015 0.000 2.877 82 F HA 0.615 5.141 4.527 -0.001 0.000 0.319 82 F C -1.812 173.948 175.800 -0.066 0.000 1.174 82 F CA -1.688 56.292 58.000 -0.032 0.000 0.903 82 F CB 0.611 39.603 39.000 -0.012 0.000 1.357 82 F HN -0.368 nan 8.300 nan 0.000 0.472 83 V N 1.277 121.209 119.914 0.030 0.000 2.715 83 V HA 0.595 4.715 4.120 -0.001 0.000 0.310 83 V C -0.119 176.019 176.094 0.074 0.000 1.054 83 V CA -0.833 61.407 62.300 -0.100 0.000 0.928 83 V CB 1.586 33.379 31.823 -0.050 0.000 1.007 83 V HN 0.985 nan 8.190 nan 0.000 0.437 84 S N 2.202 117.898 115.700 -0.007 0.000 2.533 84 S HA 0.067 4.536 4.470 -0.001 0.000 0.282 84 S C 1.183 175.770 174.600 -0.023 0.000 1.304 84 S CA -0.261 57.996 58.200 0.094 0.000 1.063 84 S CB 0.135 63.370 63.200 0.060 0.000 0.881 84 S HN 0.952 nan 8.310 nan 0.000 0.493 85 H N 3.192 122.105 119.070 -0.262 0.000 2.548 85 H HA 0.347 4.902 4.556 -0.001 0.000 0.265 85 H C -0.309 174.817 175.328 -0.337 0.000 0.969 85 H CA -0.122 55.754 56.048 -0.287 0.000 1.155 85 H CB 0.002 29.556 29.762 -0.347 0.000 1.394 85 H HN 0.296 nan 8.280 nan 0.000 0.570 86 K N 1.519 121.424 120.400 -0.825 0.000 2.182 86 K HA 0.550 4.869 4.320 -0.001 0.000 0.262 86 K C -0.180 176.158 176.600 -0.436 0.000 0.957 86 K CA -0.689 55.096 56.287 -0.837 0.000 0.842 86 K CB 2.527 34.056 32.500 -1.617 0.000 1.099 86 K HN 0.242 nan 8.250 nan 0.000 0.438 87 A N 3.081 125.731 122.820 -0.284 0.000 2.462 87 A HA 0.126 4.446 4.320 -0.001 0.000 0.243 87 A C 0.188 177.740 177.584 -0.052 0.000 1.076 87 A CA -0.066 51.894 52.037 -0.129 0.000 0.773 87 A CB -0.273 18.659 19.000 -0.115 0.000 1.010 87 A HN 0.862 nan 8.150 nan 0.000 0.493 88 N N 0.019 118.719 118.700 0.001 0.000 2.671 88 N HA -0.106 4.633 4.740 -0.001 0.000 0.261 88 N C -2.644 172.912 175.510 0.077 0.000 1.053 88 N CA 1.070 54.160 53.050 0.067 0.000 0.732 88 N CB -1.497 37.010 38.487 0.035 0.000 0.887 88 N HN 0.595 nan 8.380 nan 0.000 0.546 89 P HA 0.186 nan 4.420 nan 0.000 0.271 89 P C 0.139 177.425 177.300 -0.024 0.000 1.216 89 P CA -0.063 63.067 63.100 0.050 0.000 0.776 89 P CB 1.259 32.967 31.700 0.013 0.000 0.881 90 A N 1.909 124.699 122.820 -0.050 0.000 2.498 90 A HA 0.633 4.953 4.320 -0.001 0.000 0.238 90 A C 0.535 178.071 177.584 -0.080 0.000 1.225 90 A CA 0.472 52.449 52.037 -0.101 0.000 0.978 90 A CB 0.237 19.137 19.000 -0.168 0.000 1.142 90 A HN 0.709 nan 8.150 nan 0.000 0.552 91 A N -0.372 122.401 122.820 -0.079 0.000 2.594 91 A HA 0.675 4.994 4.320 -0.001 0.000 0.296 91 A C -1.576 175.950 177.584 -0.097 0.000 1.061 91 A CA -0.323 51.677 52.037 -0.060 0.000 0.689 91 A CB 0.630 19.626 19.000 -0.006 0.000 1.280 91 A HN 0.273 nan 8.150 nan 0.000 0.406 92 I N 1.116 121.635 120.570 -0.085 0.000 2.418 92 I HA 0.475 4.644 4.170 -0.001 0.000 0.287 92 I C -0.708 175.396 176.117 -0.021 0.000 1.008 92 I CA -0.719 60.534 61.300 -0.078 0.000 1.104 92 I CB 2.219 40.175 38.000 -0.074 0.000 1.264 92 I HN 0.487 nan 8.210 nan 0.000 0.438 93 K N 6.510 126.918 120.400 0.012 0.000 2.502 93 K HA 0.586 4.905 4.320 -0.001 0.000 0.254 93 K C -0.873 175.854 176.600 0.211 0.000 0.947 93 K CA -0.292 56.051 56.287 0.093 0.000 0.834 93 K CB 1.667 34.155 32.500 -0.019 0.000 1.112 93 K HN 0.450 nan 8.250 nan 0.000 0.427 94 I N 3.460 124.123 120.570 0.155 0.000 2.395 94 I HA 0.137 4.307 4.170 -0.001 0.000 0.289 94 I C 0.768 176.918 176.117 0.054 0.000 1.023 94 I CA -0.651 60.710 61.300 0.102 0.000 1.350 94 I CB 0.653 38.640 38.000 -0.023 0.000 1.409 94 I HN 0.535 nan 8.210 nan 0.000 0.507 95 H N 6.412 125.430 119.070 -0.086 0.000 2.607 95 H HA 0.089 4.644 4.556 -0.001 0.000 0.367 95 H C 0.707 175.755 175.328 -0.467 0.000 1.181 95 H CA 0.195 56.005 56.048 -0.397 0.000 1.402 95 H CB 1.282 30.936 29.762 -0.181 0.000 1.474 95 H HN 0.596 nan 8.280 nan 0.000 0.596 96 K N 1.089 120.835 120.400 -1.091 0.000 2.280 96 K HA -0.144 4.176 4.320 -0.001 0.000 0.202 96 K C 0.738 177.197 176.600 -0.235 0.000 1.047 96 K CA 1.759 57.502 56.287 -0.905 0.000 0.942 96 K CB 0.070 31.673 32.500 -1.494 0.000 0.739 96 K HN 0.622 nan 8.250 nan 0.000 0.457 97 D N -1.809 118.722 120.400 0.218 0.000 2.340 97 D HA 0.032 4.672 4.640 -0.001 0.000 0.220 97 D C 1.090 177.412 176.300 0.037 0.000 1.039 97 D CA 0.837 54.892 54.000 0.092 0.000 0.866 97 D CB 0.443 41.272 40.800 0.049 0.000 0.913 97 D HN 0.337 nan 8.370 nan 0.000 0.523 98 G N -0.038 108.784 108.800 0.036 0.000 2.284 98 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.216 98 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.216 98 G C 0.417 175.343 174.900 0.043 0.000 1.009 98 G CA -0.212 44.901 45.100 0.022 0.000 0.625 98 G HN 0.422 nan 8.290 nan 0.000 0.501 99 R N -0.051 120.509 120.500 0.100 0.000 2.679 99 R HA 0.450 4.790 4.340 -0.001 0.000 0.268 99 R C -0.232 176.193 176.300 0.208 0.000 1.044 99 R CA -0.095 56.082 56.100 0.127 0.000 1.105 99 R CB 0.349 30.758 30.300 0.180 0.000 0.989 99 R HN 0.164 nan 8.270 nan 0.000 0.447 100 L N 3.479 124.751 121.223 0.083 0.000 2.275 100 L HA 0.311 4.650 4.340 -0.001 0.000 0.288 100 L C -0.672 176.266 176.870 0.114 0.000 1.046 100 L CA 0.248 55.125 54.840 0.061 0.000 0.805 100 L CB 0.660 42.651 42.059 -0.112 0.000 1.193 100 L HN 0.354 nan 8.230 nan 0.000 0.426 101 F N 3.085 122.970 119.950 -0.108 0.000 2.415 101 F HA 0.539 5.065 4.527 -0.001 0.000 0.348 101 F C 0.043 175.622 175.800 -0.370 0.000 1.119 101 F CA -0.817 57.044 58.000 -0.232 0.000 1.069 101 F CB 1.592 40.461 39.000 -0.218 0.000 1.124 101 F HN -0.002 nan 8.300 nan 0.000 0.472 102 V N 3.416 123.014 119.914 -0.527 0.000 2.378 102 V HA 0.298 4.417 4.120 -0.001 0.000 0.288 102 V C -0.394 175.443 176.094 -0.429 0.000 1.016 102 V CA -0.956 60.991 62.300 -0.587 0.000 0.840 102 V CB 1.248 32.437 31.823 -1.057 0.000 0.994 102 V HN 0.818 nan 8.190 nan 0.000 0.431 103 C N 5.843 124.997 119.300 -0.244 0.000 2.463 103 C HA 0.724 5.184 4.460 -0.001 0.000 0.380 103 C C -0.154 174.803 174.990 -0.055 0.000 1.264 103 C CA -0.612 58.284 59.018 -0.203 0.000 2.161 103 C CB -0.589 27.039 27.740 -0.186 0.000 2.515 103 C HN 0.897 nan 8.230 nan 0.000 0.565 104 Y N -0.161 120.059 120.300 -0.133 0.000 2.562 104 Y HA 0.640 5.189 4.550 -0.001 0.000 0.345 104 Y C -0.161 175.707 175.900 -0.053 0.000 1.045 104 Y CA -1.354 56.697 58.100 -0.083 0.000 1.028 104 Y CB 0.485 38.918 38.460 -0.044 0.000 1.297 104 Y HN 0.421 nan 8.280 nan 0.000 0.463 105 L N 2.697 123.971 121.223 0.085 0.000 2.529 105 L HA 0.332 4.671 4.340 -0.001 0.000 0.223 105 L C 1.640 178.489 176.870 -0.034 0.000 1.113 105 L CA 0.543 55.421 54.840 0.064 0.000 0.861 105 L CB -0.628 41.578 42.059 0.244 0.000 1.012 105 L HN 1.210 nan 8.230 nan 0.000 0.461 106 G N 2.308 111.136 108.800 0.046 0.000 2.622 106 G HA2 -0.450 3.510 3.960 -0.001 0.000 0.307 106 G HA3 -0.450 3.510 3.960 -0.001 0.000 0.307 106 G C 0.498 175.190 174.900 -0.347 0.000 1.226 106 G CA 0.657 45.743 45.100 -0.024 0.000 0.997 106 G HN 0.538 nan 8.290 nan 0.000 0.551 107 D N 0.473 120.737 120.400 -0.226 0.000 2.328 107 D HA 0.295 4.934 4.640 -0.001 0.000 0.226 107 D C 1.370 177.599 176.300 -0.118 0.000 1.066 107 D CA 0.651 54.505 54.000 -0.243 0.000 0.861 107 D CB -0.498 40.273 40.800 -0.049 0.000 0.912 107 D HN 0.938 nan 8.370 nan 0.000 0.521 108 F N -0.829 119.202 119.950 0.135 0.000 2.748 108 F HA -0.319 4.207 4.527 -0.001 0.000 0.370 108 F C 1.583 177.458 175.800 0.124 0.000 0.620 108 F CA 1.020 59.116 58.000 0.159 0.000 1.233 108 F CB -1.392 37.707 39.000 0.165 0.000 1.708 108 F HN 0.108 nan 8.300 nan 0.000 0.298 109 K N -0.540 119.989 120.400 0.215 0.000 2.344 109 K HA 0.238 4.557 4.320 -0.001 0.000 0.200 109 K C 1.581 178.238 176.600 0.096 0.000 1.132 109 K CA 1.113 57.489 56.287 0.148 0.000 0.935 109 K CB 0.625 33.193 32.500 0.113 0.000 1.089 109 K HN 0.281 nan 8.250 nan 0.000 0.496 110 S N -1.031 114.708 115.700 0.066 0.000 2.298 110 S HA -0.077 4.392 4.470 -0.001 0.000 0.249 110 S C 1.053 175.659 174.600 0.009 0.000 0.952 110 S CA 0.044 58.260 58.200 0.026 0.000 1.557 110 S CB -0.177 63.023 63.200 0.000 0.000 1.218 110 S HN 0.132 nan 8.310 nan 0.000 0.613 111 T N 0.708 115.274 114.554 0.021 0.000 3.324 111 T HA 0.521 4.870 4.350 -0.001 0.000 0.250 111 T C 0.912 175.649 174.700 0.063 0.000 1.059 111 T CA 0.323 62.444 62.100 0.034 0.000 0.951 111 T CB -0.287 68.600 68.868 0.032 0.000 1.030 111 T HN 0.615 nan 8.240 nan 0.000 0.576 112 G N -0.582 108.201 108.800 -0.028 0.000 2.557 112 G HA2 0.684 4.643 3.960 -0.001 0.000 0.292 112 G HA3 0.684 4.643 3.960 -0.001 0.000 0.292 112 G C 0.071 174.649 174.900 -0.536 0.000 1.237 112 G CA -0.297 44.654 45.100 -0.248 0.000 0.978 112 G HN 0.809 nan 8.290 nan 0.000 0.498 113 G N -1.726 106.346 108.800 -1.214 0.000 2.360 113 G HA2 0.425 4.385 3.960 -0.001 0.000 0.276 113 G HA3 0.425 4.385 3.960 -0.001 0.000 0.276 113 G C -1.777 172.536 174.900 -0.978 0.000 1.256 113 G CA -0.736 43.834 45.100 -0.883 0.000 0.890 113 G HN 0.803 nan 8.290 nan 0.000 0.486 114 I N 0.911 121.247 120.570 -0.390 0.000 2.571 114 I HA 0.524 4.693 4.170 -0.001 0.000 0.289 114 I C -0.784 175.359 176.117 0.044 0.000 1.115 114 I CA -0.726 60.453 61.300 -0.202 0.000 1.045 114 I CB 2.031 39.827 38.000 -0.340 0.000 1.238 114 I HN 0.632 nan 8.210 nan 0.000 0.424 115 F N 4.500 124.464 119.950 0.024 0.000 2.575 115 F HA 1.000 5.527 4.527 -0.001 0.000 0.330 115 F C -0.412 175.225 175.800 -0.272 0.000 1.056 115 F CA -0.834 57.124 58.000 -0.071 0.000 0.964 115 F CB 1.414 40.445 39.000 0.053 0.000 1.258 115 F HN 0.408 nan 8.300 nan 0.000 0.484 116 A N 1.219 123.970 122.820 -0.114 0.000 2.384 116 A HA 1.024 5.343 4.320 -0.001 0.000 0.312 116 A C -1.036 176.534 177.584 -0.022 0.000 1.113 116 A CA -0.310 51.471 52.037 -0.426 0.000 0.779 116 A CB 1.231 19.667 19.000 -0.939 0.000 1.307 116 A HN 2.004 nan 8.150 nan 0.000 0.436 117 A N -0.247 122.534 122.820 -0.065 0.000 2.566 117 A HA 0.774 5.093 4.320 -0.001 0.000 0.290 117 A C -0.047 177.472 177.584 -0.109 0.000 1.071 117 A CA 0.138 52.133 52.037 -0.071 0.000 0.658 117 A CB 0.065 19.037 19.000 -0.046 0.000 1.285 117 A HN 2.106 nan 8.150 nan 0.000 0.427 118 T N -1.489 112.966 114.554 -0.166 0.000 2.788 118 T HA 0.401 4.750 4.350 -0.001 0.000 0.287 118 T C 0.927 175.543 174.700 -0.139 0.000 1.007 118 T CA 0.504 62.531 62.100 -0.122 0.000 1.005 118 T CB 0.635 69.437 68.868 -0.110 0.000 1.012 118 T HN 0.920 nan 8.240 nan 0.000 0.530 119 E N 0.583 120.760 120.200 -0.037 0.000 2.401 119 E HA -0.147 4.202 4.350 -0.001 0.000 0.199 119 E C 0.991 177.714 176.600 0.206 0.000 1.023 119 E CA 0.738 57.193 56.400 0.092 0.000 0.859 119 E CB -0.291 29.549 29.700 0.234 0.000 0.780 119 E HN 0.548 nan 8.360 nan 0.000 0.523 120 N N 0.263 118.951 118.700 -0.020 0.000 2.236 120 N HA 0.077 4.816 4.740 -0.001 0.000 0.196 120 N C 0.814 176.084 175.510 -0.400 0.000 1.114 120 N CA 0.752 53.784 53.050 -0.031 0.000 0.859 120 N CB 1.447 39.924 38.487 -0.018 0.000 0.982 120 N HN 0.406 nan 8.380 nan 0.000 0.493 121 G N 1.107 109.293 108.800 -1.023 0.000 2.141 121 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.242 121 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.242 121 G C -0.410 174.111 174.900 -0.632 0.000 0.982 121 G CA -0.138 44.082 45.100 -1.466 0.000 0.662 121 G HN 0.252 nan 8.290 nan 0.000 0.527 122 D N 0.463 120.621 120.400 -0.405 0.000 2.432 122 D HA 0.394 5.034 4.640 -0.001 0.000 0.258 122 D C 0.892 177.059 176.300 -0.223 0.000 1.146 122 D CA -0.310 53.535 54.000 -0.259 0.000 1.015 122 D CB 0.269 40.967 40.800 -0.170 0.000 1.107 122 D HN 0.107 nan 8.370 nan 0.000 0.529 123 N N 0.225 118.821 118.700 -0.173 0.000 2.714 123 N HA -0.187 4.552 4.740 -0.001 0.000 0.253 123 N C -0.440 174.984 175.510 -0.145 0.000 1.024 123 N CA 0.379 53.347 53.050 -0.136 0.000 0.726 123 N CB -1.465 36.961 38.487 -0.101 0.000 0.908 123 N HN 0.414 nan 8.380 nan 0.000 0.542 124 L N 0.521 121.624 121.223 -0.200 0.000 2.499 124 L HA -0.011 4.328 4.340 -0.001 0.000 0.273 124 L C 1.131 177.934 176.870 -0.113 0.000 1.195 124 L CA 0.541 55.259 54.840 -0.203 0.000 0.882 124 L CB 0.276 42.065 42.059 -0.450 0.000 1.133 124 L HN 0.273 nan 8.230 nan 0.000 0.483 125 Q N 1.937 121.719 119.800 -0.030 0.000 2.359 125 Q HA 0.439 4.779 4.340 -0.001 0.000 0.274 125 Q C -1.737 174.293 176.000 0.049 0.000 1.074 125 Q CA -1.049 54.749 55.803 -0.010 0.000 0.810 125 Q CB 2.549 31.270 28.738 -0.027 0.000 1.342 125 Q HN 0.377 nan 8.270 nan 0.000 0.427 126 D N 2.897 123.330 120.400 0.056 0.000 2.347 126 D HA 0.174 4.813 4.640 -0.001 0.000 0.235 126 D C 0.721 177.047 176.300 0.044 0.000 1.149 126 D CA -0.202 53.850 54.000 0.086 0.000 0.850 126 D CB 1.300 42.151 40.800 0.085 0.000 1.061 126 D HN 0.489 nan 8.370 nan 0.000 0.487 127 I N 1.670 122.232 120.570 -0.014 0.000 2.339 127 I HA 0.006 4.176 4.170 -0.001 0.000 0.245 127 I C 0.981 177.088 176.117 -0.016 0.000 1.096 127 I CA 0.843 62.105 61.300 -0.063 0.000 1.408 127 I CB 0.028 37.884 38.000 -0.241 0.000 1.092 127 I HN 0.282 nan 8.210 nan 0.000 0.423 128 I N 1.823 122.365 120.570 -0.047 0.000 2.439 128 I HA 0.228 4.397 4.170 -0.001 0.000 0.283 128 I C 0.510 176.620 176.117 -0.012 0.000 1.023 128 I CA -0.671 60.593 61.300 -0.059 0.000 1.100 128 I CB 1.331 39.190 38.000 -0.235 0.000 1.238 128 I HN 0.181 nan 8.210 nan 0.000 0.445 129 E N 4.185 124.406 120.200 0.035 0.000 2.418 129 E HA -0.064 4.285 4.350 -0.001 0.000 0.261 129 E C 0.256 176.884 176.600 0.047 0.000 1.070 129 E CA 0.054 56.490 56.400 0.059 0.000 0.931 129 E CB 1.430 31.159 29.700 0.049 0.000 0.954 129 E HN 0.615 nan 8.360 nan 0.000 0.439 130 D N 3.942 124.397 120.400 0.092 0.000 2.146 130 D HA -0.151 4.488 4.640 -0.001 0.000 0.209 130 D C 1.968 178.288 176.300 0.034 0.000 0.973 130 D CA 1.013 55.062 54.000 0.082 0.000 0.860 130 D CB -0.428 40.511 40.800 0.231 0.000 1.015 130 D HN 0.427 nan 8.370 nan 0.000 0.465 131 L N 0.959 122.202 121.223 0.033 0.000 2.156 131 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 131 L C 2.464 179.326 176.870 -0.012 0.000 1.095 131 L CA 1.394 56.239 54.840 0.009 0.000 0.770 131 L CB -0.595 41.471 42.059 0.011 0.000 0.914 131 L HN 0.152 nan 8.230 nan 0.000 0.439 132 S N -1.746 113.948 115.700 -0.010 0.000 2.522 132 S HA -0.028 4.441 4.470 -0.001 0.000 0.227 132 S C 1.013 175.575 174.600 -0.063 0.000 0.986 132 S CA 0.284 58.469 58.200 -0.025 0.000 0.929 132 S CB -0.741 62.455 63.200 -0.007 0.000 0.769 132 S HN 0.503 nan 8.310 nan 0.000 0.529 133 T N -2.191 112.313 114.554 -0.085 0.000 2.918 133 T HA 0.808 5.157 4.350 -0.001 0.000 0.286 133 T C 0.766 175.306 174.700 -0.266 0.000 1.026 133 T CA -0.408 61.565 62.100 -0.213 0.000 1.031 133 T CB 1.751 70.539 68.868 -0.134 0.000 1.046 133 T HN 0.116 nan 8.240 nan 0.000 0.479 134 A N 0.963 123.503 122.820 -0.467 0.000 2.208 134 A HA 0.284 4.604 4.320 -0.001 0.000 0.209 134 A C 0.312 177.761 177.584 -0.224 0.000 1.161 134 A CA -0.223 51.629 52.037 -0.309 0.000 0.782 134 A CB -0.885 17.944 19.000 -0.285 0.000 0.816 134 A HN 0.846 nan 8.150 nan 0.000 0.477 135 Y N -1.514 118.752 120.300 -0.055 0.000 2.457 135 Y HA 0.295 4.845 4.550 -0.001 0.000 0.341 135 Y C 0.434 176.305 175.900 -0.049 0.000 1.240 135 Y CA -0.565 57.511 58.100 -0.040 0.000 1.437 135 Y CB 0.331 38.745 38.460 -0.077 0.000 1.328 135 Y HN 0.071 nan 8.280 nan 0.000 0.588 136 C N 4.602 124.025 119.300 0.205 0.000 2.547 136 C HA 0.450 4.909 4.460 -0.001 0.000 0.327 136 C C -0.211 174.878 174.990 0.166 0.000 1.076 136 C CA -1.122 57.980 59.018 0.139 0.000 1.390 136 C CB -1.128 26.761 27.740 0.248 0.000 1.918 136 C HN 0.630 nan 8.230 nan 0.000 0.438 137 I N 3.671 124.229 120.570 -0.019 0.000 2.315 137 I HA 0.223 4.393 4.170 -0.001 0.000 0.291 137 I C 1.192 177.276 176.117 -0.054 0.000 1.006 137 I CA 0.109 61.394 61.300 -0.025 0.000 1.265 137 I CB 0.816 38.649 38.000 -0.279 0.000 1.387 137 I HN 0.665 nan 8.210 nan 0.000 0.475 138 N N 3.655 122.357 118.700 0.002 0.000 2.387 138 N HA 0.002 4.741 4.740 -0.001 0.000 0.176 138 N C 0.027 175.491 175.510 -0.077 0.000 1.022 138 N CA 0.924 53.883 53.050 -0.150 0.000 0.883 138 N CB 0.642 38.945 38.487 -0.307 0.000 1.019 138 N HN 0.661 nan 8.380 nan 0.000 0.435 139 D N -0.760 119.650 120.400 0.016 0.000 2.665 139 D HA 0.355 4.994 4.640 -0.001 0.000 0.287 139 D C -0.964 175.382 176.300 0.077 0.000 1.266 139 D CA -0.323 53.698 54.000 0.036 0.000 0.830 139 D CB 1.951 42.790 40.800 0.064 0.000 1.356 139 D HN 0.139 nan 8.370 nan 0.000 0.437 140 M N -0.811 118.814 119.600 0.042 0.000 2.773 140 M HA 0.672 5.151 4.480 -0.001 0.000 0.270 140 M C -1.949 174.362 176.300 0.017 0.000 1.238 140 M CA -0.927 54.400 55.300 0.045 0.000 0.832 140 M CB 2.403 34.894 32.600 -0.182 0.000 1.672 140 M HN 0.106 nan 8.290 nan 0.000 0.480 141 V N 1.618 121.568 119.914 0.061 0.000 2.752 141 V HA 0.584 4.704 4.120 -0.001 0.000 0.302 141 V C -1.832 174.347 176.094 0.142 0.000 1.133 141 V CA -0.402 61.968 62.300 0.116 0.000 0.919 141 V CB 2.239 34.196 31.823 0.224 0.000 1.026 141 V HN 0.824 nan 8.190 nan 0.000 0.429 142 F N 4.942 124.964 119.950 0.119 0.000 2.389 142 F HA 0.482 5.008 4.527 -0.001 0.000 0.337 142 F C 0.727 176.527 175.800 0.001 0.000 1.112 142 F CA 0.010 57.986 58.000 -0.041 0.000 1.192 142 F CB 1.057 39.837 39.000 -0.368 0.000 1.185 142 F HN 0.766 nan 8.300 nan 0.000 0.552 143 D N -0.432 120.075 120.400 0.178 0.000 2.437 143 D HA 0.137 4.776 4.640 -0.001 0.000 0.259 143 D C 0.836 177.115 176.300 -0.035 0.000 1.118 143 D CA -0.609 53.497 54.000 0.176 0.000 1.017 143 D CB 0.806 41.774 40.800 0.279 0.000 1.120 143 D HN 0.401 nan 8.370 nan 0.000 0.541 144 S N -0.532 115.223 115.700 0.093 0.000 2.500 144 S HA -0.180 4.289 4.470 -0.001 0.000 0.239 144 S C 1.117 175.773 174.600 0.093 0.000 0.989 144 S CA 0.674 58.957 58.200 0.139 0.000 0.951 144 S CB -0.496 62.805 63.200 0.168 0.000 0.759 144 S HN 0.540 nan 8.310 nan 0.000 0.523 145 K N 0.397 120.800 120.400 0.005 0.000 2.367 145 K HA 0.332 4.652 4.320 -0.001 0.000 0.194 145 K C 1.354 177.924 176.600 -0.050 0.000 1.027 145 K CA 0.389 56.694 56.287 0.029 0.000 1.075 145 K CB 0.155 32.691 32.500 0.061 0.000 0.845 145 K HN 0.496 nan 8.250 nan 0.000 0.529 146 G N 0.882 109.449 108.800 -0.389 0.000 2.195 146 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.224 146 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.224 146 G C 0.437 175.376 174.900 0.065 0.000 0.990 146 G CA -0.303 44.532 45.100 -0.441 0.000 0.639 146 G HN 0.480 nan 8.290 nan 0.000 0.514 147 G N -0.190 108.645 108.800 0.059 0.000 2.588 147 G HA2 0.837 4.796 3.960 -0.001 0.000 0.281 147 G HA3 0.837 4.796 3.960 -0.001 0.000 0.281 147 G C -0.294 174.645 174.900 0.065 0.000 1.236 147 G CA -0.137 44.957 45.100 -0.009 0.000 0.969 147 G HN 1.468 nan 8.290 nan 0.000 0.504 148 F N -2.909 116.774 119.950 -0.444 0.000 2.693 148 F HA 0.643 5.169 4.527 -0.001 0.000 0.309 148 F C -1.914 173.652 175.800 -0.390 0.000 1.129 148 F CA -2.052 55.739 58.000 -0.348 0.000 0.948 148 F CB 1.111 39.764 39.000 -0.579 0.000 1.315 148 F HN 0.417 nan 8.300 nan 0.000 0.447 149 Y N 2.285 122.714 120.300 0.215 0.000 2.387 149 Y HA 0.680 5.230 4.550 -0.001 0.000 0.336 149 Y C -0.356 175.697 175.900 0.255 0.000 1.067 149 Y CA -0.983 57.205 58.100 0.146 0.000 1.114 149 Y CB 1.708 40.242 38.460 0.123 0.000 1.208 149 Y HN 0.669 nan 8.280 nan 0.000 0.458 150 F N -1.081 119.011 119.950 0.236 0.000 2.613 150 F HA 0.821 5.347 4.527 -0.001 0.000 0.314 150 F C -0.737 175.147 175.800 0.140 0.000 1.075 150 F CA -1.260 56.835 58.000 0.158 0.000 0.945 150 F CB 1.326 40.395 39.000 0.115 0.000 1.310 150 F HN 0.373 nan 8.300 nan 0.000 0.467 151 T N -0.531 114.248 114.554 0.376 0.000 2.795 151 T HA 0.321 4.670 4.350 -0.001 0.000 0.282 151 T C -1.078 173.863 174.700 0.402 0.000 0.980 151 T CA -0.612 61.656 62.100 0.280 0.000 1.012 151 T CB 1.352 70.347 68.868 0.213 0.000 0.936 151 T HN 0.680 nan 8.240 nan 0.000 0.457 152 D N 1.956 122.580 120.400 0.374 0.000 2.380 152 D HA 0.185 4.824 4.640 -0.001 0.000 0.230 152 D C -0.994 175.509 176.300 0.339 0.000 1.154 152 D CA -1.107 53.136 54.000 0.406 0.000 0.859 152 D CB 0.192 41.278 40.800 0.476 0.000 1.045 152 D HN 0.519 nan 8.370 nan 0.000 0.495 153 F N 5.140 125.189 119.950 0.166 0.000 2.640 153 F HA 0.281 4.807 4.527 -0.001 0.000 0.354 153 F C 0.091 175.972 175.800 0.135 0.000 1.213 153 F CA -0.237 57.839 58.000 0.127 0.000 1.314 153 F CB -0.333 38.739 39.000 0.119 0.000 1.679 153 F HN 0.136 nan 8.300 nan 0.000 0.622 154 R N 0.961 121.480 120.500 0.031 0.000 2.795 154 R HA 0.725 5.064 4.340 -0.001 0.000 0.275 154 R C 0.188 176.451 176.300 -0.062 0.000 0.981 154 R CA -0.545 55.562 56.100 0.012 0.000 0.917 154 R CB 1.816 32.174 30.300 0.098 0.000 1.202 154 R HN 0.552 nan 8.270 nan 0.000 0.469 155 G N 0.687 109.464 108.800 -0.039 0.000 2.545 155 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.216 155 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.216 155 G C -1.386 173.504 174.900 -0.016 0.000 1.314 155 G CA -0.014 45.027 45.100 -0.099 0.000 0.906 155 G HN 0.755 nan 8.290 nan 0.000 0.563 156 Y N -3.681 116.589 120.300 -0.050 0.000 2.871 156 Y HA 0.638 5.187 4.550 -0.001 0.000 0.331 156 Y C 1.665 177.556 175.900 -0.015 0.000 1.378 156 Y CA 0.460 58.532 58.100 -0.047 0.000 1.079 156 Y CB 0.091 38.534 38.460 -0.028 0.000 1.441 156 Y HN 1.766 nan 8.280 nan 0.000 0.446 157 S N 0.329 116.185 115.700 0.259 0.000 2.427 157 S HA -0.351 4.118 4.470 -0.001 0.000 0.261 157 S C 1.483 176.127 174.600 0.074 0.000 1.091 157 S CA 2.898 61.196 58.200 0.162 0.000 1.251 157 S CB -1.936 61.380 63.200 0.194 0.000 1.160 157 S HN 1.320 nan 8.310 nan 0.000 0.436 158 T N -1.858 112.757 114.554 0.102 0.000 3.144 158 T HA 0.306 4.655 4.350 -0.001 0.000 0.249 158 T C 0.305 174.903 174.700 -0.170 0.000 1.089 158 T CA 0.251 62.356 62.100 0.009 0.000 0.989 158 T CB -0.581 68.346 68.868 0.097 0.000 0.992 158 T HN 0.449 nan 8.240 nan 0.000 0.540 159 N N 2.610 121.027 118.700 -0.471 0.000 2.841 159 N HA 0.306 5.045 4.740 -0.001 0.000 0.257 159 N C -2.973 172.310 175.510 -0.377 0.000 1.396 159 N CA -2.180 50.528 53.050 -0.569 0.000 0.823 159 N CB 1.350 39.111 38.487 -1.210 0.000 1.162 159 N HN 0.067 nan 8.380 nan 0.000 0.503 160 P HA 0.076 nan 4.420 nan 0.000 0.241 160 P C 0.466 177.722 177.300 -0.074 0.000 1.760 160 P CA 0.011 63.046 63.100 -0.108 0.000 1.081 160 P CB 0.075 31.741 31.700 -0.057 0.000 1.975 161 L N 0.408 121.584 121.223 -0.079 0.000 2.418 161 L HA 0.112 4.451 4.340 -0.001 0.000 0.218 161 L C 1.775 178.674 176.870 0.048 0.000 1.125 161 L CA 0.373 55.202 54.840 -0.017 0.000 0.835 161 L CB -0.479 41.568 42.059 -0.020 0.000 0.953 161 L HN 0.267 nan 8.230 nan 0.000 0.454 162 G N -0.567 108.253 108.800 0.033 0.000 2.553 162 G HA2 0.509 4.468 3.960 -0.001 0.000 0.278 162 G HA3 0.509 4.468 3.960 -0.001 0.000 0.278 162 G C -0.082 174.873 174.900 0.092 0.000 1.349 162 G CA 0.422 45.577 45.100 0.093 0.000 1.037 162 G HN 0.302 nan 8.290 nan 0.000 0.508 163 G N -3.077 105.789 108.800 0.110 0.000 2.317 163 G HA2 0.485 4.444 3.960 -0.001 0.000 0.293 163 G HA3 0.485 4.444 3.960 -0.001 0.000 0.293 163 G C -1.934 172.922 174.900 -0.073 0.000 1.287 163 G CA -0.138 44.938 45.100 -0.040 0.000 0.850 163 G HN 1.119 nan 8.290 nan 0.000 0.515 164 V N 0.279 119.977 119.914 -0.360 0.000 2.604 164 V HA 0.776 4.895 4.120 -0.001 0.000 0.305 164 V C -1.181 174.484 176.094 -0.714 0.000 1.043 164 V CA -0.637 61.459 62.300 -0.341 0.000 0.888 164 V CB 1.391 33.090 31.823 -0.206 0.000 0.995 164 V HN 0.674 nan 8.190 nan 0.000 0.429 165 Y N 2.567 122.493 120.300 -0.623 0.000 2.545 165 Y HA 0.610 5.159 4.550 -0.001 0.000 0.348 165 Y C -0.794 174.788 175.900 -0.531 0.000 1.002 165 Y CA -1.043 56.660 58.100 -0.662 0.000 1.039 165 Y CB 1.888 39.696 38.460 -1.086 0.000 1.271 165 Y HN 0.626 nan 8.280 nan 0.000 0.467 166 Y N 1.366 121.480 120.300 -0.309 0.000 2.352 166 Y HA 0.724 5.273 4.550 -0.001 0.000 0.339 166 Y C -1.312 174.359 175.900 -0.382 0.000 0.992 166 Y CA -1.220 56.607 58.100 -0.454 0.000 1.100 166 Y CB 1.174 39.340 38.460 -0.490 0.000 1.192 166 Y HN 0.393 nan 8.280 nan 0.000 0.458 167 V N 6.259 125.396 119.914 -1.295 0.000 2.398 167 V HA 0.340 4.459 4.120 -0.001 0.000 0.286 167 V C -0.139 175.255 176.094 -1.166 0.000 1.026 167 V CA -0.797 60.881 62.300 -1.037 0.000 0.868 167 V CB 1.329 32.358 31.823 -1.323 0.000 0.982 167 V HN 0.938 nan 8.190 nan 0.000 0.443 168 S N 5.029 120.427 115.700 -0.503 0.000 2.580 168 S HA 0.192 4.661 4.470 -0.001 0.000 0.266 168 S C -1.778 172.768 174.600 -0.091 0.000 1.354 168 S CA -0.722 57.346 58.200 -0.220 0.000 1.008 168 S CB 0.492 63.681 63.200 -0.018 0.000 0.898 168 S HN 0.557 nan 8.310 nan 0.000 0.555 169 P HA -0.129 nan 4.420 nan 0.000 0.217 169 P C 0.756 177.858 177.300 -0.330 0.000 1.148 169 P CA 1.505 64.565 63.100 -0.066 0.000 0.828 169 P CB -0.147 31.539 31.700 -0.023 0.000 0.783 170 D N -1.713 118.562 120.400 -0.207 0.000 2.340 170 D HA -0.091 4.548 4.640 -0.001 0.000 0.220 170 D C 0.492 176.718 176.300 -0.123 0.000 1.039 170 D CA -0.305 53.544 54.000 -0.252 0.000 0.866 170 D CB -1.330 39.417 40.800 -0.088 0.000 0.913 170 D HN 0.266 nan 8.370 nan 0.000 0.523 171 F N -0.596 119.385 119.950 0.051 0.000 3.034 171 F HA -0.302 4.224 4.527 -0.001 0.000 0.286 171 F C 1.298 177.115 175.800 0.028 0.000 0.804 171 F CA 0.064 58.098 58.000 0.057 0.000 1.161 171 F CB -1.456 37.651 39.000 0.179 0.000 1.317 171 F HN 0.130 nan 8.300 nan 0.000 0.453 172 R N -0.787 119.808 120.500 0.158 0.000 2.335 172 R HA 0.160 4.499 4.340 -0.001 0.000 0.210 172 R C 0.294 176.636 176.300 0.070 0.000 0.892 172 R CA 0.778 56.939 56.100 0.103 0.000 1.048 172 R CB 0.757 31.100 30.300 0.071 0.000 1.067 172 R HN 0.025 nan 8.270 nan 0.000 0.524 173 T N 0.987 115.569 114.554 0.047 0.000 2.824 173 T HA 0.423 4.772 4.350 -0.001 0.000 0.282 173 T C -0.791 173.914 174.700 0.008 0.000 0.993 173 T CA -0.453 61.669 62.100 0.037 0.000 0.967 173 T CB 2.801 71.692 68.868 0.039 0.000 0.960 173 T HN -0.258 nan 8.240 nan 0.000 0.441 174 V N 3.455 123.400 119.914 0.051 0.000 2.444 174 V HA 0.555 4.674 4.120 -0.001 0.000 0.294 174 V C -0.108 176.057 176.094 0.119 0.000 1.022 174 V CA -0.692 61.646 62.300 0.064 0.000 0.850 174 V CB 1.835 33.740 31.823 0.136 0.000 0.992 174 V HN 1.003 nan 8.190 nan 0.000 0.426 175 T N 7.061 121.682 114.554 0.113 0.000 2.809 175 T HA 0.445 4.795 4.350 -0.001 0.000 0.284 175 T C -2.780 171.970 174.700 0.084 0.000 0.992 175 T CA -1.431 60.739 62.100 0.116 0.000 0.957 175 T CB 1.969 70.891 68.868 0.091 0.000 0.942 175 T HN 0.345 nan 8.240 nan 0.000 0.439 176 P HA 0.207 nan 4.420 nan 0.000 0.268 176 P C 0.315 177.468 177.300 -0.245 0.000 1.204 176 P CA -0.306 62.642 63.100 -0.253 0.000 0.768 176 P CB 0.569 32.193 31.700 -0.127 0.000 0.842 177 I N 3.007 123.364 120.570 -0.354 0.000 2.899 177 I HA 0.269 4.439 4.170 -0.001 0.000 0.257 177 I C 1.092 177.075 176.117 -0.223 0.000 1.115 177 I CA 0.740 61.918 61.300 -0.203 0.000 1.451 177 I CB -0.232 37.696 38.000 -0.120 0.000 1.251 177 I HN 0.311 nan 8.210 nan 0.000 0.456 178 I N 0.062 120.451 120.570 -0.302 0.000 2.722 178 I HA 0.260 4.429 4.170 -0.001 0.000 0.292 178 I C -1.186 174.764 176.117 -0.277 0.000 1.267 178 I CA -0.344 60.814 61.300 -0.238 0.000 1.036 178 I CB 2.263 40.144 38.000 -0.199 0.000 1.281 178 I HN 0.095 nan 8.210 nan 0.000 0.423 179 Q N 4.034 123.722 119.800 -0.186 0.000 2.962 179 Q HA 0.523 4.862 4.340 -0.001 0.000 0.282 179 Q C -0.533 175.418 176.000 -0.081 0.000 1.058 179 Q CA -0.989 54.733 55.803 -0.135 0.000 0.854 179 Q CB 1.192 29.878 28.738 -0.086 0.000 1.441 179 Q HN 0.671 nan 8.270 nan 0.000 0.497 180 N N 0.230 118.905 118.700 -0.042 0.000 2.756 180 N HA -0.166 4.573 4.740 -0.001 0.000 0.248 180 N C -1.441 174.047 175.510 -0.036 0.000 1.062 180 N CA 0.792 53.825 53.050 -0.030 0.000 0.696 180 N CB -1.070 37.406 38.487 -0.018 0.000 0.946 180 N HN 0.436 nan 8.380 nan 0.000 0.548 181 I N 0.519 121.056 120.570 -0.055 0.000 2.406 181 I HA 0.115 4.284 4.170 -0.001 0.000 0.290 181 I C 0.443 176.534 176.117 -0.044 0.000 0.999 181 I CA -0.535 60.723 61.300 -0.070 0.000 1.124 181 I CB 1.752 39.655 38.000 -0.162 0.000 1.289 181 I HN -0.090 nan 8.210 nan 0.000 0.441 182 S N 5.291 120.978 115.700 -0.023 0.000 3.900 182 S HA 0.178 4.647 4.470 -0.001 0.000 0.248 182 S C -0.113 174.449 174.600 -0.064 0.000 1.310 182 S CA -0.290 57.884 58.200 -0.044 0.000 0.915 182 S CB -0.498 62.696 63.200 -0.010 0.000 1.588 182 S HN 0.504 nan 8.310 nan 0.000 0.472 183 V N 0.470 120.322 119.914 -0.103 0.000 4.700 183 V HA -0.207 3.913 4.120 -0.001 0.000 0.388 183 V C 0.591 176.649 176.094 -0.060 0.000 0.654 183 V CA 0.200 62.380 62.300 -0.200 0.000 1.587 183 V CB -2.490 29.086 31.823 -0.412 0.000 1.932 183 V HN 0.871 nan 8.190 nan 0.000 0.480 184 A N 2.979 125.824 122.820 0.041 0.000 2.450 184 A HA 0.665 4.984 4.320 -0.001 0.000 0.255 184 A C 0.845 178.588 177.584 0.265 0.000 1.096 184 A CA 0.847 52.944 52.037 0.099 0.000 0.778 184 A CB 0.670 19.712 19.000 0.070 0.000 1.031 184 A HN 0.830 nan 8.150 nan 0.000 0.494 185 N N 1.854 120.689 118.700 0.226 0.000 3.261 185 N HA 0.161 4.901 4.740 -0.001 0.000 0.217 185 N C 0.897 176.479 175.510 0.120 0.000 1.152 185 N CA 0.887 54.092 53.050 0.258 0.000 1.153 185 N CB -0.076 38.565 38.487 0.257 0.000 1.474 185 N HN 0.726 nan 8.380 nan 0.000 0.577 186 G N 1.081 109.926 108.800 0.075 0.000 2.503 186 G HA2 0.502 4.462 3.960 -0.001 0.000 0.257 186 G HA3 0.502 4.462 3.960 -0.001 0.000 0.257 186 G C -0.648 174.304 174.900 0.086 0.000 1.214 186 G CA -0.157 44.968 45.100 0.042 0.000 0.839 186 G HN 0.423 nan 8.290 nan 0.000 0.559 187 I N 0.242 120.870 120.570 0.096 0.000 2.775 187 I HA 0.663 4.832 4.170 -0.001 0.000 0.295 187 I C -0.807 175.403 176.117 0.154 0.000 1.287 187 I CA -0.730 60.645 61.300 0.124 0.000 1.029 187 I CB 2.032 40.102 38.000 0.117 0.000 1.282 187 I HN 0.844 nan 8.210 nan 0.000 0.426 188 A N 7.052 129.986 122.820 0.190 0.000 2.589 188 A HA 0.721 5.041 4.320 -0.001 0.000 0.296 188 A C -2.150 175.567 177.584 0.222 0.000 1.062 188 A CA -0.509 51.668 52.037 0.233 0.000 0.686 188 A CB 1.599 20.760 19.000 0.268 0.000 1.282 188 A HN 0.637 nan 8.150 nan 0.000 0.404 189 L N 1.917 123.253 121.223 0.189 0.000 2.322 189 L HA 0.537 4.876 4.340 -0.001 0.000 0.279 189 L C 1.106 178.068 176.870 0.153 0.000 1.036 189 L CA -0.596 54.305 54.840 0.102 0.000 0.807 189 L CB 2.079 44.201 42.059 0.105 0.000 1.226 189 L HN 0.986 nan 8.230 nan 0.000 0.433 190 S N -0.704 115.056 115.700 0.099 0.000 2.608 190 S HA 0.040 4.510 4.470 -0.001 0.000 0.261 190 S C 1.280 175.867 174.600 -0.022 0.000 1.314 190 S CA -0.031 58.233 58.200 0.107 0.000 0.992 190 S CB 1.075 64.328 63.200 0.088 0.000 0.935 190 S HN 0.812 nan 8.310 nan 0.000 0.564 191 T N -1.469 113.017 114.554 -0.114 0.000 2.833 191 T HA -0.178 4.171 4.350 -0.001 0.000 0.269 191 T C 1.051 175.748 174.700 -0.004 0.000 1.054 191 T CA 1.451 63.432 62.100 -0.198 0.000 1.135 191 T CB -0.911 67.856 68.868 -0.170 0.000 0.869 191 T HN 0.817 nan 8.240 nan 0.000 0.466 192 D N 1.073 121.479 120.400 0.010 0.000 2.340 192 D HA 0.017 4.656 4.640 -0.001 0.000 0.220 192 D C 0.591 176.908 176.300 0.028 0.000 1.039 192 D CA 0.064 54.081 54.000 0.029 0.000 0.866 192 D CB -0.771 40.038 40.800 0.014 0.000 0.913 192 D HN 0.648 nan 8.370 nan 0.000 0.523 193 E N -0.553 119.663 120.200 0.026 0.000 2.586 193 E HA -0.254 4.096 4.350 -0.001 0.000 0.259 193 E C 0.318 176.898 176.600 -0.033 0.000 1.107 193 E CA 0.654 57.067 56.400 0.021 0.000 0.754 193 E CB -1.071 28.679 29.700 0.083 0.000 1.335 193 E HN 0.451 nan 8.360 nan 0.000 0.411 194 K N -0.404 119.958 120.400 -0.064 0.000 2.355 194 K HA 0.193 4.513 4.320 -0.001 0.000 0.198 194 K C -0.021 176.478 176.600 -0.169 0.000 1.039 194 K CA 0.196 56.425 56.287 -0.097 0.000 1.075 194 K CB 1.408 33.865 32.500 -0.071 0.000 0.870 194 K HN -0.091 nan 8.250 nan 0.000 0.540 195 V N 1.985 121.772 119.914 -0.212 0.000 2.588 195 V HA 0.322 4.441 4.120 -0.001 0.000 0.304 195 V C -1.329 174.498 176.094 -0.444 0.000 1.042 195 V CA -1.040 61.035 62.300 -0.375 0.000 0.877 195 V CB 2.036 33.585 31.823 -0.457 0.000 0.996 195 V HN 0.003 nan 8.190 nan 0.000 0.425 196 L N 4.799 125.709 121.223 -0.522 0.000 2.325 196 L HA 0.663 5.003 4.340 -0.001 0.000 0.281 196 L C -1.288 175.325 176.870 -0.429 0.000 1.004 196 L CA -0.162 54.415 54.840 -0.438 0.000 0.823 196 L CB 1.297 43.081 42.059 -0.459 0.000 1.236 196 L HN 0.651 nan 8.230 nan 0.000 0.415 197 W N 5.084 126.330 121.300 -0.090 0.000 2.469 197 W HA 0.720 5.379 4.660 -0.001 0.000 0.320 197 W C -0.712 175.788 176.519 -0.031 0.000 1.086 197 W CA -0.641 56.674 57.345 -0.051 0.000 1.211 197 W CB 1.689 31.131 29.460 -0.031 0.000 1.298 197 W HN 0.223 nan 8.180 nan 0.000 0.525 198 V N 2.405 122.459 119.914 0.233 0.000 2.808 198 V HA 0.509 4.628 4.120 -0.001 0.000 0.308 198 V C -0.099 176.119 176.094 0.207 0.000 1.099 198 V CA -1.058 61.329 62.300 0.144 0.000 0.920 198 V CB 1.966 33.789 31.823 -0.000 0.000 1.014 198 V HN 0.542 nan 8.190 nan 0.000 0.425 199 T N 0.307 114.959 114.554 0.164 0.000 2.859 199 T HA 0.674 5.023 4.350 -0.001 0.000 0.281 199 T C -0.550 174.242 174.700 0.153 0.000 1.005 199 T CA -0.629 61.582 62.100 0.186 0.000 1.025 199 T CB 2.000 70.916 68.868 0.081 0.000 0.977 199 T HN 0.774 nan 8.240 nan 0.000 0.458 200 E N 2.211 122.530 120.200 0.199 0.000 2.149 200 E HA 0.284 4.633 4.350 -0.001 0.000 0.255 200 E C 0.549 177.211 176.600 0.104 0.000 0.888 200 E CA -0.576 55.912 56.400 0.146 0.000 0.742 200 E CB 0.675 30.521 29.700 0.243 0.000 1.164 200 E HN 0.778 nan 8.360 nan 0.000 0.422 201 T N 1.691 116.279 114.554 0.057 0.000 2.622 201 T HA -0.208 4.141 4.350 -0.001 0.000 0.266 201 T C 1.816 176.540 174.700 0.041 0.000 1.047 201 T CA 2.165 64.286 62.100 0.035 0.000 1.159 201 T CB -0.354 68.540 68.868 0.044 0.000 0.863 201 T HN 0.672 nan 8.240 nan 0.000 0.422 202 T N -0.204 114.365 114.554 0.024 0.000 3.113 202 T HA 0.325 4.674 4.350 -0.001 0.000 0.263 202 T C 1.593 176.348 174.700 0.091 0.000 1.143 202 T CA 0.752 62.885 62.100 0.054 0.000 1.090 202 T CB -0.201 68.695 68.868 0.047 0.000 0.922 202 T HN 0.350 nan 8.240 nan 0.000 0.521 203 A N 0.787 123.668 122.820 0.102 0.000 2.469 203 A HA 0.406 4.725 4.320 -0.001 0.000 0.245 203 A C 0.767 178.450 177.584 0.164 0.000 1.221 203 A CA -0.315 51.800 52.037 0.129 0.000 0.946 203 A CB -0.079 18.996 19.000 0.125 0.000 1.049 203 A HN 0.352 nan 8.150 nan 0.000 0.529 204 N N 0.396 119.199 118.700 0.171 0.000 2.714 204 N HA -0.133 4.606 4.740 -0.001 0.000 0.253 204 N C -0.644 175.071 175.510 0.341 0.000 1.024 204 N CA 0.974 54.181 53.050 0.262 0.000 0.726 204 N CB -0.839 37.804 38.487 0.260 0.000 0.908 204 N HN 0.707 nan 8.380 nan 0.000 0.542 205 R N -0.143 120.528 120.500 0.284 0.000 2.744 205 R HA 0.567 4.906 4.340 -0.001 0.000 0.279 205 R C -0.560 175.866 176.300 0.210 0.000 0.977 205 R CA -0.982 55.144 56.100 0.043 0.000 0.906 205 R CB 1.683 31.818 30.300 -0.274 0.000 1.197 205 R HN 0.071 nan 8.270 nan 0.000 0.463 206 L N 2.355 123.549 121.223 -0.047 0.000 2.296 206 L HA 0.380 4.720 4.340 -0.001 0.000 0.286 206 L C -0.814 175.984 176.870 -0.121 0.000 1.023 206 L CA -0.127 54.749 54.840 0.061 0.000 0.812 206 L CB 0.951 42.887 42.059 -0.205 0.000 1.223 206 L HN 0.530 nan 8.230 nan 0.000 0.421 207 H N 4.872 123.959 119.070 0.028 0.000 2.457 207 H HA 0.458 5.013 4.556 -0.001 0.000 0.335 207 H C -0.790 174.521 175.328 -0.029 0.000 1.115 207 H CA -0.744 55.286 56.048 -0.030 0.000 1.219 207 H CB 2.044 31.780 29.762 -0.043 0.000 1.471 207 H HN 0.510 nan 8.280 nan 0.000 0.491 208 R N 3.652 124.115 120.500 -0.062 0.000 2.451 208 R HA 0.395 4.734 4.340 -0.001 0.000 0.307 208 R C -1.383 174.730 176.300 -0.312 0.000 0.965 208 R CA -0.612 55.264 56.100 -0.373 0.000 0.865 208 R CB 0.650 30.678 30.300 -0.454 0.000 1.174 208 R HN 0.552 nan 8.270 nan 0.000 0.455 209 I N 3.838 124.183 120.570 -0.376 0.000 2.382 209 I HA 0.365 4.535 4.170 -0.001 0.000 0.286 209 I C -0.007 175.927 176.117 -0.305 0.000 1.002 209 I CA -0.785 60.351 61.300 -0.274 0.000 1.135 209 I CB 1.992 39.854 38.000 -0.230 0.000 1.288 209 I HN 0.621 nan 8.210 nan 0.000 0.448 210 A N 8.071 130.751 122.820 -0.234 0.000 2.309 210 A HA 0.708 5.028 4.320 -0.001 0.000 0.290 210 A C -0.345 177.135 177.584 -0.173 0.000 1.206 210 A CA -0.248 51.667 52.037 -0.204 0.000 0.850 210 A CB 0.233 19.143 19.000 -0.150 0.000 1.118 210 A HN 0.708 nan 8.150 nan 0.000 0.523 211 L N 2.068 123.187 121.223 -0.173 0.000 2.352 211 L HA 0.421 4.760 4.340 -0.001 0.000 0.269 211 L C 0.554 177.356 176.870 -0.114 0.000 1.034 211 L CA -0.899 53.853 54.840 -0.147 0.000 0.806 211 L CB 0.986 42.952 42.059 -0.156 0.000 1.244 211 L HN 0.640 nan 8.230 nan 0.000 0.447 212 E N 0.457 120.594 120.200 -0.104 0.000 2.351 212 E HA 0.021 4.370 4.350 -0.001 0.000 0.255 212 E C -0.013 176.541 176.600 -0.077 0.000 1.188 212 E CA -0.254 56.094 56.400 -0.086 0.000 0.940 212 E CB 0.687 30.336 29.700 -0.085 0.000 1.094 212 E HN 0.506 nan 8.360 nan 0.000 0.474 213 D N 0.598 120.961 120.400 -0.061 0.000 2.221 213 D HA -0.164 4.475 4.640 -0.001 0.000 0.204 213 D C 1.097 177.362 176.300 -0.059 0.000 0.982 213 D CA 1.162 55.132 54.000 -0.050 0.000 0.857 213 D CB -0.056 40.721 40.800 -0.037 0.000 0.934 213 D HN 0.406 nan 8.370 nan 0.000 0.475 214 D N -0.922 119.435 120.400 -0.072 0.000 2.348 214 D HA -0.009 4.630 4.640 -0.001 0.000 0.216 214 D C 1.736 177.951 176.300 -0.141 0.000 0.970 214 D CA 1.028 54.976 54.000 -0.087 0.000 0.889 214 D CB -0.536 40.216 40.800 -0.080 0.000 0.912 214 D HN 0.231 nan 8.370 nan 0.000 0.524 215 G N -0.159 108.562 108.800 -0.132 0.000 2.184 215 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.264 215 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.264 215 G C 1.024 175.804 174.900 -0.199 0.000 0.975 215 G CA 1.278 46.282 45.100 -0.160 0.000 0.642 215 G HN 0.973 nan 8.290 nan 0.000 0.536 216 V N -3.719 116.082 119.914 -0.189 0.000 3.562 216 V HA 0.463 4.582 4.120 -0.001 0.000 0.270 216 V C 0.863 176.895 176.094 -0.103 0.000 1.418 216 V CA 1.058 63.268 62.300 -0.151 0.000 1.033 216 V CB 0.503 32.231 31.823 -0.158 0.000 0.820 216 V HN 0.278 nan 8.190 nan 0.000 0.441 217 T N 3.017 117.509 114.554 -0.104 0.000 2.799 217 T HA 0.661 5.010 4.350 -0.001 0.000 0.286 217 T C -0.095 174.538 174.700 -0.112 0.000 0.973 217 T CA -0.022 62.018 62.100 -0.100 0.000 1.035 217 T CB 1.763 70.576 68.868 -0.091 0.000 0.932 217 T HN 0.228 nan 8.240 nan 0.000 0.469 218 I N 3.176 123.674 120.570 -0.119 0.000 2.441 218 I HA 0.136 4.306 4.170 -0.001 0.000 0.287 218 I C 1.087 177.118 176.117 -0.143 0.000 1.049 218 I CA -0.603 60.618 61.300 -0.132 0.000 1.381 218 I CB 0.726 38.649 38.000 -0.128 0.000 1.409 218 I HN 0.513 nan 8.210 nan 0.000 0.523 219 Q N 6.516 126.232 119.800 -0.141 0.000 2.474 219 Q HA 0.116 4.456 4.340 -0.001 0.000 0.256 219 Q C -2.183 173.686 176.000 -0.218 0.000 1.048 219 Q CA -1.463 54.250 55.803 -0.151 0.000 0.922 219 Q CB -0.098 28.570 28.738 -0.116 0.000 1.288 219 Q HN 0.344 nan 8.270 nan 0.000 0.484 220 P HA -0.118 nan 4.420 nan 0.000 0.261 220 P C -0.999 175.937 177.300 -0.607 0.000 1.183 220 P CA 0.447 63.129 63.100 -0.697 0.000 0.761 220 P CB 0.043 31.303 31.700 -0.733 0.000 0.785 221 F N 1.189 121.114 119.950 -0.042 0.000 3.100 221 F HA -0.205 4.321 4.527 -0.001 0.000 0.283 221 F C 1.551 177.318 175.800 -0.055 0.000 0.900 221 F CA 0.968 58.943 58.000 -0.042 0.000 1.010 221 F CB -2.640 36.340 39.000 -0.034 0.000 1.029 221 F HN 0.469 nan 8.300 nan 0.000 0.637 222 G N -0.550 108.235 108.800 -0.025 0.000 2.813 222 G HA2 0.373 4.332 3.960 -0.001 0.000 0.209 222 G HA3 0.373 4.332 3.960 -0.001 0.000 0.209 222 G C 0.586 175.442 174.900 -0.073 0.000 1.150 222 G CA 0.459 45.526 45.100 -0.055 0.000 0.785 222 G HN 0.811 nan 8.290 nan 0.000 0.535 223 A N 0.950 123.742 122.820 -0.047 0.000 2.256 223 A HA 0.702 5.021 4.320 -0.001 0.000 0.317 223 A C 0.297 177.869 177.584 -0.021 0.000 1.318 223 A CA -0.026 51.982 52.037 -0.048 0.000 0.894 223 A CB 0.600 19.579 19.000 -0.035 0.000 1.165 223 A HN 0.397 nan 8.150 nan 0.000 0.525 224 T N -0.947 113.575 114.554 -0.053 0.000 2.831 224 T HA 0.724 5.073 4.350 -0.001 0.000 0.287 224 T C -0.630 173.984 174.700 -0.143 0.000 1.070 224 T CA -0.704 61.355 62.100 -0.069 0.000 1.010 224 T CB 1.132 69.964 68.868 -0.060 0.000 1.264 224 T HN 0.313 nan 8.240 nan 0.000 0.532 225 I N 2.863 123.321 120.570 -0.186 0.000 2.502 225 I HA 0.306 4.475 4.170 -0.001 0.000 0.276 225 I C -1.607 174.363 176.117 -0.246 0.000 1.057 225 I CA -2.636 58.462 61.300 -0.336 0.000 1.163 225 I CB 0.819 38.532 38.000 -0.479 0.000 1.288 225 I HN 0.611 nan 8.210 nan 0.000 0.479 226 P HA -0.062 nan 4.420 nan 0.000 0.229 226 P C -0.263 176.964 177.300 -0.122 0.000 1.160 226 P CA 0.888 63.899 63.100 -0.148 0.000 0.777 226 P CB 0.590 32.230 31.700 -0.099 0.000 0.814 227 Y N -0.854 119.198 120.300 -0.413 0.000 2.482 227 Y HA 0.408 4.957 4.550 -0.001 0.000 0.334 227 Y C -1.391 174.170 175.900 -0.564 0.000 1.091 227 Y CA -1.341 56.501 58.100 -0.431 0.000 1.027 227 Y CB 1.192 39.304 38.460 -0.580 0.000 1.306 227 Y HN -0.307 nan 8.280 nan 0.000 0.446 228 Y N 5.987 125.798 120.300 -0.815 0.000 2.417 228 Y HA 0.407 4.957 4.550 -0.001 0.000 0.336 228 Y C -0.466 175.077 175.900 -0.595 0.000 0.961 228 Y CA -0.646 57.149 58.100 -0.508 0.000 1.215 228 Y CB 0.380 38.644 38.460 -0.326 0.000 1.120 228 Y HN 0.454 nan 8.280 nan 0.000 0.499 229 F N 1.014 120.961 119.950 -0.005 0.000 2.472 229 F HA 0.344 4.871 4.527 -0.001 0.000 0.312 229 F C 0.995 176.854 175.800 0.098 0.000 1.256 229 F CA 0.238 58.330 58.000 0.154 0.000 1.275 229 F CB 0.623 39.752 39.000 0.214 0.000 1.228 229 F HN 0.233 nan 8.300 nan 0.000 0.567 230 T N -0.453 114.314 114.554 0.354 0.000 2.900 230 T HA 0.607 4.956 4.350 -0.001 0.000 0.303 230 T C -0.723 174.092 174.700 0.192 0.000 1.142 230 T CA 0.072 62.298 62.100 0.209 0.000 1.007 230 T CB 1.121 70.072 68.868 0.139 0.000 1.156 230 T HN 1.337 nan 8.240 nan 0.000 0.490 231 G N 2.440 111.330 108.800 0.149 0.000 2.675 231 G HA2 0.005 3.965 3.960 -0.001 0.000 0.686 231 G HA3 0.005 3.965 3.960 -0.001 0.000 0.686 231 G C -0.928 174.059 174.900 0.144 0.000 1.215 231 G CA -0.481 44.701 45.100 0.136 0.000 0.777 231 G HN 1.119 nan 8.290 nan 0.000 0.638 232 H N 1.318 120.418 119.070 0.049 0.000 2.548 232 H HA 0.373 4.928 4.556 -0.001 0.000 0.331 232 H C 1.126 176.464 175.328 0.018 0.000 1.093 232 H CA 0.559 56.631 56.048 0.040 0.000 1.367 232 H CB 1.333 31.109 29.762 0.023 0.000 1.455 232 H HN 0.713 nan 8.280 nan 0.000 0.519 233 E N 2.480 122.432 120.200 -0.414 0.000 2.045 233 E HA 0.204 4.553 4.350 -0.001 0.000 0.190 233 E C 0.366 176.892 176.600 -0.122 0.000 0.968 233 E CA 0.525 56.590 56.400 -0.560 0.000 0.813 233 E CB 0.511 29.952 29.700 -0.432 0.000 0.780 233 E HN 0.867 nan 8.360 nan 0.000 0.455 234 G N 0.348 109.122 108.800 -0.043 0.000 2.322 234 G HA2 0.118 4.077 3.960 -0.001 0.000 0.295 234 G HA3 0.118 4.077 3.960 -0.001 0.000 0.295 234 G C -3.016 171.815 174.900 -0.115 0.000 1.369 234 G CA -1.026 44.049 45.100 -0.040 0.000 0.821 234 G HN -0.158 nan 8.290 nan 0.000 0.536 235 P HA 0.194 nan 4.420 nan 0.000 0.268 235 P C -0.790 176.423 177.300 -0.146 0.000 1.205 235 P CA 0.457 63.287 63.100 -0.450 0.000 0.771 235 P CB 2.046 33.183 31.700 -0.939 0.000 0.858 236 D N 1.075 121.421 120.400 -0.090 0.000 2.730 236 D HA 0.178 4.817 4.640 -0.001 0.000 0.202 236 D C 0.046 176.306 176.300 -0.066 0.000 1.283 236 D CA -0.260 53.719 54.000 -0.035 0.000 1.159 236 D CB 0.602 41.402 40.800 0.001 0.000 1.167 236 D HN 0.268 nan 8.370 nan 0.000 0.557 237 S N -0.714 114.911 115.700 -0.126 0.000 2.584 237 S HA 0.407 4.877 4.470 -0.001 0.000 0.270 237 S C 0.369 174.829 174.600 -0.233 0.000 1.346 237 S CA -0.487 57.550 58.200 -0.271 0.000 1.018 237 S CB 0.497 63.283 63.200 -0.691 0.000 0.899 237 S HN 0.589 nan 8.310 nan 0.000 0.542 238 C N -0.185 118.997 119.300 -0.196 0.000 3.241 238 C HA 0.945 5.404 4.460 -0.001 0.000 0.312 238 C C -0.293 174.729 174.990 0.053 0.000 1.350 238 C CA -1.286 57.712 59.018 -0.033 0.000 1.415 238 C CB 0.215 27.980 27.740 0.041 0.000 1.770 238 C HN 1.208 nan 8.230 nan 0.000 0.466 239 C N 1.268 120.670 119.300 0.170 0.000 3.291 239 C HA 0.927 5.386 4.460 -0.001 0.000 0.316 239 C C -0.482 174.727 174.990 0.365 0.000 1.391 239 C CA -0.662 58.516 59.018 0.266 0.000 1.394 239 C CB 0.601 28.514 27.740 0.288 0.000 1.744 239 C HN 1.393 nan 8.230 nan 0.000 0.461 240 I N -0.148 120.649 120.570 0.377 0.000 3.170 240 I HA 0.937 5.106 4.170 -0.001 0.000 0.312 240 I C -0.805 175.551 176.117 0.399 0.000 1.085 240 I CA -0.447 61.085 61.300 0.387 0.000 0.999 240 I CB 1.954 40.080 38.000 0.210 0.000 1.233 240 I HN 0.885 nan 8.210 nan 0.000 0.467 241 D N 0.283 120.877 120.400 0.323 0.000 2.525 241 D HA 0.296 4.936 4.640 -0.001 0.000 0.249 241 D C 0.733 177.056 176.300 0.039 0.000 1.072 241 D CA -0.299 53.707 54.000 0.011 0.000 1.067 241 D CB 1.179 41.948 40.800 -0.052 0.000 1.282 241 D HN 0.610 nan 8.370 nan 0.000 0.587 242 S N -1.284 114.401 115.700 -0.026 0.000 2.469 242 S HA -0.143 4.326 4.470 -0.001 0.000 0.238 242 S C 0.550 175.180 174.600 0.049 0.000 0.998 242 S CA 0.746 58.970 58.200 0.040 0.000 0.957 242 S CB -0.383 62.826 63.200 0.016 0.000 0.764 242 S HN 0.451 nan 8.310 nan 0.000 0.514 243 D N 1.182 121.628 120.400 0.076 0.000 2.340 243 D HA 0.172 4.811 4.640 -0.001 0.000 0.217 243 D C -0.045 176.297 176.300 0.069 0.000 1.081 243 D CA 0.087 54.138 54.000 0.086 0.000 0.842 243 D CB -0.148 40.752 40.800 0.166 0.000 0.934 243 D HN 0.207 nan 8.370 nan 0.000 0.511 244 D N 0.373 120.813 120.400 0.067 0.000 3.041 244 D HA -0.152 4.487 4.640 -0.001 0.000 0.220 244 D C -0.353 175.984 176.300 0.061 0.000 1.157 244 D CA 0.493 54.539 54.000 0.076 0.000 0.876 244 D CB -0.972 39.882 40.800 0.090 0.000 1.107 244 D HN 0.297 nan 8.370 nan 0.000 0.422 245 N N 0.576 119.311 118.700 0.059 0.000 2.530 245 N HA 0.351 5.090 4.740 -0.001 0.000 0.277 245 N C 0.067 175.530 175.510 -0.077 0.000 1.168 245 N CA -0.209 52.800 53.050 -0.068 0.000 0.979 245 N CB 1.273 39.693 38.487 -0.113 0.000 1.141 245 N HN 0.177 nan 8.380 nan 0.000 0.459 246 L N 2.688 123.746 121.223 -0.275 0.000 2.296 246 L HA 0.390 4.729 4.340 -0.001 0.000 0.286 246 L C -1.411 175.359 176.870 -0.167 0.000 1.023 246 L CA -0.559 54.142 54.840 -0.231 0.000 0.812 246 L CB 0.447 42.115 42.059 -0.652 0.000 1.223 246 L HN 0.382 nan 8.230 nan 0.000 0.421 247 Y N 4.445 124.786 120.300 0.069 0.000 2.335 247 Y HA 0.586 5.135 4.550 -0.001 0.000 0.339 247 Y C -0.239 175.701 175.900 0.067 0.000 0.987 247 Y CA -0.813 57.336 58.100 0.082 0.000 1.140 247 Y CB 1.645 40.142 38.460 0.061 0.000 1.173 247 Y HN 0.259 nan 8.280 nan 0.000 0.486 248 V N 3.689 123.725 119.914 0.203 0.000 2.378 248 V HA 0.614 4.733 4.120 -0.001 0.000 0.288 248 V C 0.069 176.214 176.094 0.086 0.000 1.016 248 V CA -1.129 61.260 62.300 0.148 0.000 0.840 248 V CB 1.205 33.181 31.823 0.255 0.000 0.994 248 V HN 0.893 nan 8.190 nan 0.000 0.431 249 A N 7.005 129.842 122.820 0.028 0.000 2.401 249 A HA 0.696 5.016 4.320 -0.001 0.000 0.259 249 A C -0.002 177.581 177.584 -0.001 0.000 1.103 249 A CA -0.246 51.806 52.037 0.025 0.000 0.789 249 A CB 0.188 19.205 19.000 0.029 0.000 1.035 249 A HN 0.689 nan 8.150 nan 0.000 0.491 250 M N 3.270 122.875 119.600 0.009 0.000 2.055 250 M HA 0.151 4.630 4.480 -0.001 0.000 0.346 250 M C -0.782 175.541 176.300 0.038 0.000 1.074 250 M CA -0.651 54.640 55.300 -0.015 0.000 1.009 250 M CB 0.176 32.772 32.600 -0.007 0.000 1.423 250 M HN 0.673 nan 8.290 nan 0.000 0.410 251 Y N 2.362 122.620 120.300 -0.070 0.000 2.650 251 Y HA 0.346 4.895 4.550 -0.001 0.000 0.331 251 Y C 1.341 177.204 175.900 -0.062 0.000 1.165 251 Y CA 1.832 59.904 58.100 -0.046 0.000 1.473 251 Y CB 0.408 38.848 38.460 -0.034 0.000 1.224 251 Y HN 0.998 nan 8.280 nan 0.000 0.533 252 G N 4.353 112.806 108.800 -0.578 0.000 2.179 252 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.260 252 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.260 252 G C 0.629 175.429 174.900 -0.166 0.000 0.977 252 G CA 0.546 45.387 45.100 -0.432 0.000 0.641 252 G HN 0.643 nan 8.290 nan 0.000 0.533 253 Q N -0.609 119.125 119.800 -0.110 0.000 2.214 253 Q HA 0.414 4.753 4.340 -0.001 0.000 0.229 253 Q C 1.565 177.541 176.000 -0.040 0.000 0.835 253 Q CA 0.188 55.967 55.803 -0.041 0.000 0.953 253 Q CB 1.146 29.882 28.738 -0.003 0.000 1.131 253 Q HN 1.467 nan 8.270 nan 0.000 0.501 254 G N 3.133 111.897 108.800 -0.061 0.000 2.338 254 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.296 254 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.296 254 G C -0.080 174.780 174.900 -0.067 0.000 1.040 254 G CA 1.067 46.125 45.100 -0.070 0.000 1.004 254 G HN 0.430 nan 8.290 nan 0.000 0.509 255 R N -2.923 117.552 120.500 -0.042 0.000 2.728 255 R HA 0.746 5.085 4.340 -0.001 0.000 0.274 255 R C -1.623 174.676 176.300 -0.002 0.000 1.030 255 R CA -1.126 54.957 56.100 -0.029 0.000 0.876 255 R CB 1.195 31.490 30.300 -0.009 0.000 1.259 255 R HN 0.424 nan 8.270 nan 0.000 0.468 256 V N 1.853 121.770 119.914 0.006 0.000 2.638 256 V HA 0.478 4.597 4.120 -0.001 0.000 0.306 256 V C -0.581 175.526 176.094 0.023 0.000 1.052 256 V CA -0.793 61.529 62.300 0.036 0.000 0.885 256 V CB 1.837 33.692 31.823 0.052 0.000 0.999 256 V HN 0.534 nan 8.190 nan 0.000 0.424 257 L N 4.592 125.838 121.223 0.038 0.000 2.325 257 L HA 0.717 5.057 4.340 -0.001 0.000 0.278 257 L C -0.777 175.966 176.870 -0.212 0.000 1.023 257 L CA -0.817 53.963 54.840 -0.099 0.000 0.811 257 L CB 2.104 44.146 42.059 -0.028 0.000 1.249 257 L HN 0.373 nan 8.230 nan 0.000 0.431 258 V N 2.619 122.268 119.914 -0.441 0.000 2.495 258 V HA 0.479 4.598 4.120 -0.001 0.000 0.298 258 V C -0.593 175.066 176.094 -0.726 0.000 1.031 258 V CA -0.550 61.450 62.300 -0.501 0.000 0.871 258 V CB 1.552 33.154 31.823 -0.368 0.000 0.988 258 V HN 0.385 nan 8.190 nan 0.000 0.432 259 F N 2.849 122.552 119.950 -0.412 0.000 2.538 259 F HA 0.560 5.087 4.527 -0.001 0.000 0.325 259 F C 0.593 176.170 175.800 -0.371 0.000 1.066 259 F CA -0.836 56.931 58.000 -0.389 0.000 0.946 259 F CB 1.601 40.316 39.000 -0.476 0.000 1.199 259 F HN 0.654 nan 8.300 nan 0.000 0.473 260 N N 1.051 119.709 118.700 -0.070 0.000 2.364 260 N HA 0.114 4.854 4.740 -0.001 0.000 0.264 260 N C 0.584 176.098 175.510 0.007 0.000 1.263 260 N CA -0.643 52.362 53.050 -0.074 0.000 0.959 260 N CB 0.254 38.715 38.487 -0.043 0.000 1.204 260 N HN 0.701 nan 8.380 nan 0.000 0.550 261 K N -0.749 119.688 120.400 0.061 0.000 2.360 261 K HA -0.096 4.224 4.320 -0.001 0.000 0.201 261 K C 0.877 177.681 176.600 0.340 0.000 1.046 261 K CA 1.125 57.529 56.287 0.194 0.000 0.940 261 K CB -0.111 32.476 32.500 0.145 0.000 0.748 261 K HN 0.430 nan 8.250 nan 0.000 0.465 262 R N 0.036 120.711 120.500 0.292 0.000 2.334 262 R HA 0.090 4.429 4.340 -0.001 0.000 0.216 262 R C 0.463 176.995 176.300 0.386 0.000 0.905 262 R CA 0.413 56.734 56.100 0.367 0.000 1.064 262 R CB 0.604 31.136 30.300 0.386 0.000 1.046 262 R HN 0.546 nan 8.270 nan 0.000 0.508 263 G N 0.427 109.411 108.800 0.307 0.000 2.132 263 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.234 263 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.234 263 G C -0.374 174.525 174.900 -0.001 0.000 0.989 263 G CA -0.271 44.871 45.100 0.070 0.000 0.676 263 G HN 0.292 nan 8.290 nan 0.000 0.522 264 Y N 1.157 121.537 120.300 0.133 0.000 2.323 264 Y HA 0.509 5.058 4.550 -0.001 0.000 0.331 264 Y C -1.635 174.261 175.900 -0.006 0.000 1.092 264 Y CA -2.234 55.928 58.100 0.103 0.000 1.150 264 Y CB 1.788 40.272 38.460 0.040 0.000 1.200 264 Y HN -0.009 nan 8.280 nan 0.000 0.472 265 P HA 0.093 nan 4.420 nan 0.000 0.271 265 P C 0.140 177.292 177.300 -0.247 0.000 1.220 265 P CA 0.409 63.193 63.100 -0.527 0.000 0.768 265 P CB 0.968 32.330 31.700 -0.563 0.000 0.848 266 I N 0.102 120.494 120.570 -0.297 0.000 4.557 266 I HA 0.516 4.685 4.170 -0.001 0.000 0.333 266 I C 0.353 176.487 176.117 0.027 0.000 1.332 266 I CA -0.298 60.918 61.300 -0.140 0.000 1.240 266 I CB 0.963 38.803 38.000 -0.267 0.000 1.312 266 I HN 0.307 nan 8.210 nan 0.000 0.457 267 G N 1.142 109.913 108.800 -0.048 0.000 2.698 267 G HA2 0.596 4.556 3.960 -0.001 0.000 0.293 267 G HA3 0.596 4.556 3.960 -0.001 0.000 0.293 267 G C -2.155 172.699 174.900 -0.076 0.000 1.437 267 G CA -0.424 44.716 45.100 0.067 0.000 0.852 267 G HN 0.180 nan 8.290 nan 0.000 0.499 268 Q N 0.041 119.813 119.800 -0.047 0.000 2.284 268 Q HA 0.596 4.936 4.340 -0.001 0.000 0.269 268 Q C -1.612 174.364 176.000 -0.041 0.000 1.026 268 Q CA -0.657 55.115 55.803 -0.052 0.000 0.831 268 Q CB 2.204 30.918 28.738 -0.040 0.000 1.322 268 Q HN 0.520 nan 8.270 nan 0.000 0.419 269 I N 4.971 125.521 120.570 -0.033 0.000 2.410 269 I HA 0.358 4.527 4.170 -0.001 0.000 0.286 269 I C -0.685 175.403 176.117 -0.049 0.000 1.009 269 I CA -0.623 60.652 61.300 -0.041 0.000 1.111 269 I CB 1.307 39.288 38.000 -0.031 0.000 1.262 269 I HN 0.448 nan 8.210 nan 0.000 0.443 270 L N 6.034 127.223 121.223 -0.058 0.000 2.325 270 L HA 0.524 4.863 4.340 -0.001 0.000 0.279 270 L C -0.295 176.495 176.870 -0.135 0.000 1.054 270 L CA -0.945 53.851 54.840 -0.074 0.000 0.804 270 L CB 1.371 43.400 42.059 -0.050 0.000 1.200 270 L HN 0.369 nan 8.230 nan 0.000 0.436 271 I N 2.928 123.385 120.570 -0.188 0.000 2.331 271 I HA 0.305 4.474 4.170 -0.001 0.000 0.292 271 I C -2.092 173.878 176.117 -0.246 0.000 0.998 271 I CA -2.630 58.448 61.300 -0.370 0.000 1.267 271 I CB 0.962 38.707 38.000 -0.425 0.000 1.386 271 I HN 0.218 nan 8.210 nan 0.000 0.476 272 P HA 0.185 nan 4.420 nan 0.000 0.264 272 P C 0.839 178.127 177.300 -0.020 0.000 1.193 272 P CA 0.654 63.718 63.100 -0.060 0.000 0.763 272 P CB 0.592 32.313 31.700 0.035 0.000 0.810 273 G N 3.507 112.318 108.800 0.018 0.000 2.213 273 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.236 273 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.236 273 G C 1.272 176.227 174.900 0.091 0.000 0.991 273 G CA 0.337 45.485 45.100 0.081 0.000 0.629 273 G HN 0.633 nan 8.290 nan 0.000 0.517 274 R N 0.492 121.006 120.500 0.023 0.000 2.103 274 R HA -0.096 4.244 4.340 -0.001 0.000 0.242 274 R C 1.578 177.885 176.300 0.011 0.000 1.142 274 R CA 2.002 58.105 56.100 0.005 0.000 0.960 274 R CB -0.666 29.618 30.300 -0.025 0.000 0.858 274 R HN 0.274 nan 8.270 nan 0.000 0.439 275 D N 0.936 121.347 120.400 0.019 0.000 2.182 275 D HA -0.127 4.512 4.640 -0.001 0.000 0.201 275 D C 1.137 177.449 176.300 0.020 0.000 0.986 275 D CA 1.282 55.293 54.000 0.018 0.000 0.847 275 D CB -0.076 40.736 40.800 0.021 0.000 0.942 275 D HN 0.424 nan 8.370 nan 0.000 0.467 276 E N -0.954 119.275 120.200 0.048 0.000 2.479 276 E HA 0.286 4.635 4.350 -0.001 0.000 0.193 276 E C 1.290 177.845 176.600 -0.074 0.000 1.049 276 E CA 0.424 56.852 56.400 0.047 0.000 0.870 276 E CB 0.368 30.182 29.700 0.190 0.000 0.944 276 E HN 0.224 nan 8.360 nan 0.000 0.492 277 G N 0.698 109.455 108.800 -0.071 0.000 2.141 277 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.242 277 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.242 277 G C -0.118 174.656 174.900 -0.210 0.000 0.982 277 G CA -0.202 44.812 45.100 -0.143 0.000 0.662 277 G HN 0.334 nan 8.290 nan 0.000 0.527 278 H N -0.326 118.744 119.070 0.000 0.000 2.483 278 H HA 0.445 5.000 4.556 -0.001 0.000 0.338 278 H C 1.559 176.886 175.328 -0.001 0.000 1.152 278 H CA 0.116 56.170 56.048 0.010 0.000 1.264 278 H CB 0.877 30.652 29.762 0.023 0.000 1.510 278 H HN 0.176 nan 8.280 nan 0.000 0.530 279 M N 2.112 121.805 119.600 0.155 0.000 2.253 279 M HA -0.238 4.241 4.480 -0.001 0.000 0.199 279 M C 0.654 176.958 176.300 0.006 0.000 0.342 279 M CA 0.407 55.761 55.300 0.089 0.000 0.417 279 M CB -1.839 30.812 32.600 0.087 0.000 1.338 279 M HN 0.598 nan 8.290 nan 0.000 0.920 280 L N -1.009 120.202 121.223 -0.020 0.000 2.395 280 L HA -0.057 4.282 4.340 -0.001 0.000 0.218 280 L C 1.523 178.308 176.870 -0.142 0.000 1.130 280 L CA 0.671 55.463 54.840 -0.080 0.000 0.826 280 L CB -0.188 41.813 42.059 -0.096 0.000 0.941 280 L HN 0.335 nan 8.230 nan 0.000 0.451 281 R N 1.180 121.619 120.500 -0.101 0.000 4.680 281 R HA 0.076 4.415 4.340 -0.001 0.000 0.222 281 R C 0.234 176.591 176.300 0.095 0.000 1.803 281 R CA -0.201 55.843 56.100 -0.093 0.000 1.560 281 R CB -0.276 30.053 30.300 0.048 0.000 1.412 281 R HN 0.179 nan 8.270 nan 0.000 0.815 282 S N -0.326 115.408 115.700 0.057 0.000 2.455 282 S HA 0.067 4.537 4.470 -0.001 0.000 0.278 282 S C 1.243 175.948 174.600 0.174 0.000 1.216 282 S CA -0.593 57.663 58.200 0.093 0.000 1.055 282 S CB 1.388 64.602 63.200 0.023 0.000 0.939 282 S HN 0.460 nan 8.310 nan 0.000 0.494 283 T N -0.893 113.772 114.554 0.186 0.000 2.955 283 T HA 0.275 4.624 4.350 -0.001 0.000 0.251 283 T C 0.123 174.903 174.700 0.134 0.000 1.002 283 T CA 0.034 62.238 62.100 0.174 0.000 0.970 283 T CB -0.347 68.613 68.868 0.154 0.000 1.091 283 T HN 0.803 nan 8.240 nan 0.000 0.495 284 H N 1.590 120.692 119.070 0.053 0.000 3.026 284 H HA 0.530 5.085 4.556 -0.001 0.000 0.352 284 H C -3.205 172.138 175.328 0.026 0.000 1.090 284 H CA -1.493 54.578 56.048 0.039 0.000 1.268 284 H CB 2.929 32.708 29.762 0.028 0.000 1.816 284 H HN 0.035 nan 8.280 nan 0.000 0.518 285 P HA 0.334 nan 4.420 nan 0.000 0.298 285 P C -1.569 175.821 177.300 0.150 0.000 1.341 285 P CA -0.889 62.263 63.100 0.086 0.000 0.988 285 P CB 3.084 34.783 31.700 -0.000 0.000 1.265 286 Q N 0.922 120.705 119.800 -0.028 0.000 2.438 286 Q HA 0.508 4.848 4.340 -0.001 0.000 0.272 286 Q C -1.968 173.985 176.000 -0.078 0.000 0.994 286 Q CA -0.315 55.541 55.803 0.089 0.000 0.887 286 Q CB 1.179 30.093 28.738 0.294 0.000 1.432 286 Q HN 0.234 nan 8.270 nan 0.000 0.392 287 F N 2.490 122.445 119.950 0.009 0.000 2.385 287 F HA 0.502 5.028 4.527 -0.001 0.000 0.336 287 F C 0.498 175.990 175.800 -0.512 0.000 1.100 287 F CA -0.572 57.310 58.000 -0.198 0.000 1.116 287 F CB 0.875 39.750 39.000 -0.208 0.000 1.166 287 F HN 0.431 nan 8.300 nan 0.000 0.511 288 I N 5.213 125.510 120.570 -0.455 0.000 2.517 288 I HA 0.093 4.262 4.170 -0.001 0.000 0.285 288 I C -2.056 173.700 176.117 -0.602 0.000 1.106 288 I CA -1.668 59.069 61.300 -0.939 0.000 1.402 288 I CB 0.437 38.169 38.000 -0.446 0.000 1.399 288 I HN 0.269 nan 8.210 nan 0.000 0.535 289 P HA -0.056 nan 4.420 nan 0.000 0.261 289 P C 0.762 177.830 177.300 -0.387 0.000 1.173 289 P CA 0.777 63.551 63.100 -0.544 0.000 0.760 289 P CB 0.439 31.762 31.700 -0.629 0.000 0.783 290 G N 1.416 110.002 108.800 -0.356 0.000 2.162 290 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.260 290 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.260 290 G C 0.277 175.068 174.900 -0.182 0.000 0.976 290 G CA 0.507 45.461 45.100 -0.242 0.000 0.655 290 G HN 0.882 nan 8.290 nan 0.000 0.533 291 T N -2.853 111.587 114.554 -0.190 0.000 2.838 291 T HA 0.609 4.958 4.350 -0.001 0.000 0.292 291 T C 0.549 175.179 174.700 -0.117 0.000 1.113 291 T CA 0.160 62.182 62.100 -0.131 0.000 1.008 291 T CB 1.645 70.449 68.868 -0.107 0.000 1.259 291 T HN 0.502 nan 8.240 nan 0.000 0.520 292 N N -0.215 118.451 118.700 -0.058 0.000 2.238 292 N HA 0.048 4.787 4.740 -0.001 0.000 0.222 292 N C 0.024 175.643 175.510 0.182 0.000 1.133 292 N CA -0.455 52.605 53.050 0.016 0.000 0.854 292 N CB 0.233 38.694 38.487 -0.045 0.000 1.041 292 N HN 0.770 nan 8.380 nan 0.000 0.510 293 Q N 1.160 121.004 119.800 0.073 0.000 2.307 293 Q HA 0.249 4.588 4.340 -0.001 0.000 0.259 293 Q C -1.196 174.704 176.000 -0.168 0.000 0.998 293 Q CA -0.623 55.135 55.803 -0.075 0.000 0.923 293 Q CB 0.771 29.421 28.738 -0.148 0.000 1.196 293 Q HN 0.280 nan 8.270 nan 0.000 0.416 294 L N 5.242 126.240 121.223 -0.375 0.000 2.307 294 L HA 0.447 4.786 4.340 -0.001 0.000 0.282 294 L C -1.082 175.517 176.870 -0.451 0.000 1.051 294 L CA -0.366 54.065 54.840 -0.682 0.000 0.804 294 L CB 1.150 42.661 42.059 -0.912 0.000 1.197 294 L HN 0.590 nan 8.230 nan 0.000 0.431 295 I N 6.074 126.422 120.570 -0.371 0.000 2.412 295 I HA 0.423 4.592 4.170 -0.001 0.000 0.296 295 I C -0.240 175.803 176.117 -0.125 0.000 0.987 295 I CA -0.381 60.757 61.300 -0.270 0.000 1.180 295 I CB 1.498 39.372 38.000 -0.210 0.000 1.340 295 I HN 0.527 nan 8.210 nan 0.000 0.455 296 I N 5.466 126.020 120.570 -0.026 0.000 2.533 296 I HA 0.345 4.514 4.170 -0.001 0.000 0.290 296 I C -0.224 175.985 176.117 0.153 0.000 1.056 296 I CA -0.640 60.695 61.300 0.059 0.000 1.057 296 I CB 2.161 40.193 38.000 0.054 0.000 1.240 296 I HN 0.619 nan 8.210 nan 0.000 0.423 297 C N 2.881 122.268 119.300 0.145 0.000 2.358 297 C HA 0.918 5.377 4.460 -0.001 0.000 0.342 297 C C 0.150 175.250 174.990 0.183 0.000 1.234 297 C CA -0.467 58.648 59.018 0.162 0.000 1.969 297 C CB 0.978 28.780 27.740 0.103 0.000 2.346 297 C HN 0.832 nan 8.230 nan 0.000 0.525 298 S N 1.281 117.111 115.700 0.217 0.000 2.625 298 S HA 0.824 5.293 4.470 -0.001 0.000 0.271 298 S C -1.395 173.314 174.600 0.182 0.000 1.161 298 S CA -0.537 57.779 58.200 0.192 0.000 0.820 298 S CB 1.638 64.943 63.200 0.174 0.000 1.137 298 S HN 1.241 nan 8.310 nan 0.000 0.470 299 N N 0.215 119.005 118.700 0.149 0.000 2.329 299 N HA 0.464 5.203 4.740 -0.001 0.000 0.282 299 N C -1.614 173.972 175.510 0.127 0.000 1.198 299 N CA -0.641 52.489 53.050 0.134 0.000 0.790 299 N CB 1.552 40.112 38.487 0.121 0.000 1.579 299 N HN 0.331 nan 8.380 nan 0.000 0.475 300 D N 0.753 121.230 120.400 0.129 0.000 2.615 300 D HA 0.339 4.978 4.640 -0.001 0.000 0.236 300 D C 0.821 177.192 176.300 0.119 0.000 1.233 300 D CA -0.352 53.730 54.000 0.136 0.000 0.829 300 D CB -0.248 40.659 40.800 0.178 0.000 1.024 300 D HN 0.645 nan 8.370 nan 0.000 0.490 301 I N 0.198 120.840 120.570 0.119 0.000 2.248 301 I HA -0.281 3.888 4.170 -0.001 0.000 0.248 301 I C 1.865 178.039 176.117 0.094 0.000 1.107 301 I CA 1.185 62.559 61.300 0.123 0.000 1.373 301 I CB 0.041 38.146 38.000 0.174 0.000 1.055 301 I HN 0.158 nan 8.210 nan 0.000 0.418 302 E N 0.067 120.311 120.200 0.074 0.000 2.204 302 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 302 E C 1.572 178.183 176.600 0.018 0.000 0.990 302 E CA 0.958 57.381 56.400 0.038 0.000 0.821 302 E CB 0.040 29.745 29.700 0.009 0.000 0.750 302 E HN 0.411 nan 8.360 nan 0.000 0.477 303 M N -0.866 118.754 119.600 0.034 0.000 2.404 303 M HA 0.214 4.694 4.480 -0.001 0.000 0.271 303 M C 0.932 177.286 176.300 0.089 0.000 1.128 303 M CA 0.312 55.632 55.300 0.034 0.000 0.982 303 M CB 0.686 33.288 32.600 0.004 0.000 1.445 303 M HN 0.199 nan 8.290 nan 0.000 0.495 304 G N 0.791 109.639 108.800 0.081 0.000 2.153 304 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.252 304 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.252 304 G C 0.470 175.421 174.900 0.085 0.000 0.994 304 G CA 0.145 45.291 45.100 0.077 0.000 0.698 304 G HN 0.635 nan 8.290 nan 0.000 0.521 305 G N -0.836 108.028 108.800 0.107 0.000 2.606 305 G HA2 0.804 4.764 3.960 -0.001 0.000 0.262 305 G HA3 0.804 4.764 3.960 -0.001 0.000 0.262 305 G C 0.825 175.771 174.900 0.077 0.000 1.394 305 G CA 0.065 45.221 45.100 0.094 0.000 1.044 305 G HN 1.107 nan 8.290 nan 0.000 0.553 306 G N -1.284 107.552 108.800 0.060 0.000 2.606 306 G HA2 0.479 4.438 3.960 -0.001 0.000 0.262 306 G HA3 0.479 4.438 3.960 -0.001 0.000 0.262 306 G C -0.557 174.375 174.900 0.053 0.000 1.394 306 G CA -0.208 44.917 45.100 0.043 0.000 1.044 306 G HN 0.708 nan 8.290 nan 0.000 0.553 307 S N -0.404 115.307 115.700 0.019 0.000 2.519 307 S HA 0.606 5.075 4.470 -0.001 0.000 0.309 307 S C -0.563 174.021 174.600 -0.028 0.000 1.100 307 S CA -0.353 57.858 58.200 0.018 0.000 1.059 307 S CB 1.566 64.763 63.200 -0.006 0.000 1.008 307 S HN 0.599 nan 8.310 nan 0.000 0.478 308 M N 3.451 123.054 119.600 0.005 0.000 2.550 308 M HA 0.606 5.085 4.480 -0.001 0.000 0.292 308 M C -2.287 173.963 176.300 -0.082 0.000 1.221 308 M CA -0.579 54.653 55.300 -0.113 0.000 0.873 308 M CB 1.415 33.868 32.600 -0.245 0.000 1.727 308 M HN 0.594 nan 8.290 nan 0.000 0.459 309 L N 4.339 125.473 121.223 -0.148 0.000 2.307 309 L HA 0.537 4.877 4.340 -0.001 0.000 0.284 309 L C -1.422 175.391 176.870 -0.095 0.000 1.023 309 L CA -0.672 54.186 54.840 0.029 0.000 0.810 309 L CB 1.151 43.341 42.059 0.219 0.000 1.231 309 L HN 0.695 nan 8.230 nan 0.000 0.423 310 Y N 0.848 121.206 120.300 0.097 0.000 2.602 310 Y HA 0.672 5.222 4.550 -0.001 0.000 0.330 310 Y C 0.474 176.354 175.900 -0.035 0.000 1.114 310 Y CA -0.641 57.499 58.100 0.067 0.000 1.182 310 Y CB 2.253 40.728 38.460 0.026 0.000 1.305 310 Y HN 0.415 nan 8.280 nan 0.000 0.502 311 T N 0.916 115.533 114.554 0.105 0.000 2.889 311 T HA 0.713 5.062 4.350 -0.001 0.000 0.315 311 T C -1.726 172.928 174.700 -0.076 0.000 1.291 311 T CA -0.474 61.562 62.100 -0.106 0.000 1.028 311 T CB 0.814 69.486 68.868 -0.328 0.000 1.235 311 T HN 0.877 nan 8.240 nan 0.000 0.491 312 V N 1.111 120.936 119.914 -0.149 0.000 3.253 312 V HA 0.751 4.870 4.120 -0.001 0.000 0.300 312 V C -1.572 174.417 176.094 -0.175 0.000 1.398 312 V CA -1.250 60.969 62.300 -0.135 0.000 1.067 312 V CB 2.089 33.835 31.823 -0.128 0.000 1.102 312 V HN 0.800 nan 8.190 nan 0.000 0.455 313 N N 1.120 119.714 118.700 -0.177 0.000 2.421 313 N HA 0.688 5.427 4.740 -0.001 0.000 0.285 313 N C 0.198 175.590 175.510 -0.197 0.000 1.027 313 N CA 0.478 53.428 53.050 -0.167 0.000 0.918 313 N CB 1.954 40.326 38.487 -0.191 0.000 1.152 313 N HN 1.221 nan 8.380 nan 0.000 0.485 314 G N 0.302 109.086 108.800 -0.026 0.000 2.535 314 G HA2 0.272 4.231 3.960 -0.001 0.000 0.282 314 G HA3 0.272 4.231 3.960 -0.001 0.000 0.282 314 G C 0.562 175.413 174.900 -0.081 0.000 1.350 314 G CA -0.361 44.787 45.100 0.079 0.000 1.039 314 G HN 0.460 nan 8.290 nan 0.000 0.509 315 F N 0.560 120.550 119.950 0.067 0.000 2.234 315 F HA 0.298 4.824 4.527 -0.001 0.000 0.299 315 F C 1.668 177.395 175.800 -0.122 0.000 1.087 315 F CA 1.562 59.425 58.000 -0.228 0.000 1.340 315 F CB 0.057 38.826 39.000 -0.385 0.000 1.031 315 F HN 0.512 nan 8.300 nan 0.000 0.500 316 A N -0.967 121.945 122.820 0.153 0.000 2.588 316 A HA 0.500 4.819 4.320 -0.001 0.000 0.290 316 A C -0.640 176.813 177.584 -0.219 0.000 1.136 316 A CA -1.016 51.036 52.037 0.026 0.000 0.681 316 A CB 0.792 19.855 19.000 0.105 0.000 1.282 316 A HN -0.064 nan 8.150 nan 0.000 0.421 317 K N 0.330 120.598 120.400 -0.221 0.000 2.319 317 K HA 0.356 4.675 4.320 -0.001 0.000 0.265 317 K C 0.775 177.009 176.600 -0.611 0.000 1.000 317 K CA 0.541 56.618 56.287 -0.350 0.000 0.943 317 K CB 0.441 32.823 32.500 -0.198 0.000 0.950 317 K HN 0.852 nan 8.250 nan 0.000 0.485 318 G N 0.993 109.334 108.800 -0.766 0.000 2.554 318 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.238 318 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.238 318 G C -0.549 174.213 174.900 -0.230 0.000 1.259 318 G CA -0.128 44.549 45.100 -0.706 0.000 0.843 318 G HN 0.679 nan 8.290 nan 0.000 0.582 319 H N 0.487 119.477 119.070 -0.135 0.000 2.652 319 H HA 0.208 4.763 4.556 -0.001 0.000 0.349 319 H C 0.307 175.677 175.328 0.071 0.000 1.099 319 H CA -0.174 55.874 56.048 -0.001 0.000 1.417 319 H CB 0.894 30.712 29.762 0.092 0.000 1.457 319 H HN 0.217 nan 8.280 nan 0.000 0.568 320 Q N 4.079 123.596 119.800 -0.472 0.000 2.534 320 Q HA 0.127 4.466 4.340 -0.001 0.000 0.223 320 Q C 0.085 175.874 176.000 -0.351 0.000 1.239 320 Q CA -0.189 55.448 55.803 -0.276 0.000 0.936 320 Q CB -0.091 28.553 28.738 -0.157 0.000 1.457 320 Q HN 0.778 nan 8.270 nan 0.000 0.547 321 S N 0.279 115.982 115.700 0.006 0.000 2.626 321 S HA 0.157 4.626 4.470 -0.001 0.000 0.257 321 S C 1.072 175.774 174.600 0.169 0.000 1.288 321 S CA -0.667 57.605 58.200 0.119 0.000 0.980 321 S CB 0.335 63.707 63.200 0.286 0.000 0.975 321 S HN 0.515 nan 8.310 nan 0.000 0.577 322 F N 2.608 122.565 119.950 0.013 0.000 2.111 322 F HA -0.218 4.309 4.527 -0.001 0.000 0.300 322 F C 2.793 178.434 175.800 -0.265 0.000 1.088 322 F CA 2.410 60.338 58.000 -0.119 0.000 1.243 322 F CB -0.719 38.181 39.000 -0.167 0.000 0.996 322 F HN 0.753 nan 8.300 nan 0.000 0.483 323 Q N -0.954 118.584 119.800 -0.437 0.000 2.439 323 Q HA -0.201 4.138 4.340 -0.001 0.000 0.211 323 Q C 1.391 176.979 176.000 -0.686 0.000 0.978 323 Q CA 1.505 56.902 55.803 -0.675 0.000 0.897 323 Q CB -1.129 27.209 28.738 -0.666 0.000 0.956 323 Q HN 0.482 nan 8.270 nan 0.000 0.483 324 F N 1.018 120.886 119.950 -0.136 0.000 2.721 324 F HA 0.315 4.841 4.527 -0.001 0.000 0.301 324 F C 0.936 176.663 175.800 -0.123 0.000 1.096 324 F CA -0.628 57.311 58.000 -0.102 0.000 1.308 324 F CB 0.119 39.078 39.000 -0.069 0.000 1.086 324 F HN -0.041 nan 8.300 nan 0.000 0.587 325 Q N 1.387 121.145 119.800 -0.070 0.000 2.395 325 Q HA 0.211 4.550 4.340 -0.001 0.000 0.271 325 Q C 0.052 176.005 176.000 -0.078 0.000 1.026 325 Q CA 0.129 55.892 55.803 -0.067 0.000 0.900 325 Q CB 0.906 29.576 28.738 -0.114 0.000 1.266 325 Q HN 0.287 nan 8.270 nan 0.000 0.430 326 L N 0.000 121.208 121.223 -0.025 0.000 2.949 326 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 326 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 326 L CB 0.000 42.061 42.059 0.004 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502