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 3kzk_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHFLNTQDW SRAELDALLT QAALFKRNKL GSELKGKSIA LVFFNPSMRT DATA SEQUENCE RTSFELGAFQ LGGHAVVLQP GKDAWPIEFN LGTVMDGDTE EHIAEVARVL DATA SEQUENCE GRYVDLIGVR AFPKFVDWSK DREDQVLKSF AKYSPVPVIN METITHPCQE DATA SEQUENCE LAHALALQEH FGTPDLRGKK YVLTWTYHPK PLNTAVANSA LTIATRMGMD DATA SEQUENCE VTLLCPTPDY ILDERYMDWA AQNVAESGGS LQVSHDIDSA YAGADVVYAK DATA SEQUENCE SWGALPFFGN WEPEKPIRDQ YQHFIVDERK MALTNNGVFS HCLPLRRNVX DATA SEQUENCE ATDAVMDSPN CIAIDEAENR LHVQKAIMAA LVGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.671 176.870 -0.331 0.000 1.165 3 L CA 0.000 54.721 54.840 -0.198 0.000 0.813 3 L CB 0.000 41.942 42.059 -0.195 0.000 0.961 4 K N 3.936 124.160 120.400 -0.294 0.000 2.227 4 K HA 0.643 4.962 4.320 -0.000 0.000 0.280 4 K C -0.823 175.657 176.600 -0.201 0.000 1.041 4 K CA -0.169 55.973 56.287 -0.242 0.000 0.905 4 K CB 0.501 32.885 32.500 -0.193 0.000 1.068 4 K HN 0.614 nan 8.250 nan 0.000 0.470 5 H N 2.244 121.426 119.070 0.187 0.000 2.754 5 H HA 0.344 4.900 4.556 -0.000 0.000 0.352 5 H C -1.105 174.553 175.328 0.552 0.000 1.213 5 H CA -0.746 55.480 56.048 0.297 0.000 1.244 5 H CB 1.153 31.038 29.762 0.205 0.000 1.843 5 H HN 0.502 nan 8.280 nan 0.000 0.587 6 F N 2.309 122.544 119.950 0.475 0.000 2.449 6 F HA 0.258 4.785 4.527 -0.000 0.000 0.344 6 F C -0.103 175.829 175.800 0.220 0.000 1.180 6 F CA -0.288 57.929 58.000 0.361 0.000 1.209 6 F CB -0.322 38.770 39.000 0.154 0.000 1.440 6 F HN 0.296 nan 8.300 nan 0.000 0.526 7 L N 2.008 123.231 121.223 -0.000 0.000 2.357 7 L HA 0.281 4.621 4.340 -0.000 0.000 0.211 7 L C 0.206 176.958 176.870 -0.197 0.000 1.075 7 L CA 0.335 55.147 54.840 -0.047 0.000 0.830 7 L CB -0.067 42.023 42.059 0.052 0.000 0.996 7 L HN 0.325 nan 8.230 nan 0.000 0.467 8 N N -1.382 117.118 118.700 -0.334 0.000 2.555 8 N HA 0.075 4.815 4.740 -0.000 0.000 0.265 8 N C 0.419 175.671 175.510 -0.430 0.000 1.135 8 N CA 0.296 53.155 53.050 -0.318 0.000 0.925 8 N CB 1.907 40.352 38.487 -0.069 0.000 1.662 8 N HN -0.131 nan 8.380 nan 0.000 0.489 9 T N -1.438 112.872 114.554 -0.406 0.000 2.915 9 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 9 T C 1.458 176.076 174.700 -0.136 0.000 1.071 9 T CA 1.235 63.168 62.100 -0.279 0.000 1.132 9 T CB 0.149 68.934 68.868 -0.137 0.000 0.878 9 T HN 0.404 nan 8.240 nan 0.000 0.479 10 Q N 1.404 121.037 119.800 -0.278 0.000 2.291 10 Q HA -0.091 4.249 4.340 -0.000 0.000 0.206 10 Q C 1.427 177.266 176.000 -0.267 0.000 0.976 10 Q CA 1.417 56.956 55.803 -0.441 0.000 0.875 10 Q CB -0.418 27.623 28.738 -1.161 0.000 0.927 10 Q HN 0.554 nan 8.270 nan 0.000 0.450 11 D N -1.453 118.896 120.400 -0.085 0.000 2.347 11 D HA -0.044 4.596 4.640 -0.000 0.000 0.213 11 D C -0.518 175.862 176.300 0.132 0.000 0.985 11 D CA 0.319 54.338 54.000 0.033 0.000 0.879 11 D CB 0.028 40.897 40.800 0.114 0.000 0.919 11 D HN 0.200 nan 8.370 nan 0.000 0.526 12 W N 1.639 122.880 121.300 -0.098 0.000 2.448 12 W HA 0.307 4.967 4.660 -0.000 0.000 0.339 12 W C 0.857 177.351 176.519 -0.043 0.000 1.124 12 W CA -1.100 56.227 57.345 -0.030 0.000 1.262 12 W CB 0.651 30.135 29.460 0.040 0.000 1.251 12 W HN -0.316 nan 8.180 nan 0.000 0.597 13 S N 1.471 117.263 115.700 0.154 0.000 2.603 13 S HA 0.208 4.678 4.470 -0.000 0.000 0.268 13 S C 1.217 175.888 174.600 0.118 0.000 1.317 13 S CA -0.464 57.784 58.200 0.080 0.000 1.012 13 S CB 1.445 64.662 63.200 0.028 0.000 0.926 13 S HN 0.520 nan 8.310 nan 0.000 0.539 14 R N 1.628 122.166 120.500 0.065 0.000 2.105 14 R HA -0.040 4.300 4.340 -0.000 0.000 0.239 14 R C 2.273 178.614 176.300 0.070 0.000 1.135 14 R CA 2.055 58.190 56.100 0.058 0.000 0.967 14 R CB -1.487 28.828 30.300 0.026 0.000 0.861 14 R HN 0.855 nan 8.270 nan 0.000 0.442 15 A N 0.498 123.356 122.820 0.062 0.000 1.902 15 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 15 A C 1.985 179.629 177.584 0.100 0.000 1.181 15 A CA 1.719 53.792 52.037 0.059 0.000 0.623 15 A CB -0.482 18.540 19.000 0.036 0.000 0.818 15 A HN 0.555 nan 8.150 nan 0.000 0.443 16 E N -0.120 120.174 120.200 0.157 0.000 2.072 16 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 16 E C 1.953 178.748 176.600 0.326 0.000 0.985 16 E CA 1.101 57.672 56.400 0.285 0.000 0.801 16 E CB -0.289 29.654 29.700 0.404 0.000 0.750 16 E HN 0.625 nan 8.360 nan 0.000 0.452 17 L N 1.205 122.583 121.223 0.259 0.000 2.056 17 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 17 L C 1.956 178.871 176.870 0.074 0.000 1.078 17 L CA 0.899 55.823 54.840 0.139 0.000 0.749 17 L CB -0.384 41.735 42.059 0.099 0.000 0.901 17 L HN 0.071 nan 8.230 nan 0.000 0.433 18 D N 0.367 120.808 120.400 0.068 0.000 2.144 18 D HA -0.149 4.490 4.640 -0.000 0.000 0.199 18 D C 2.210 178.530 176.300 0.033 0.000 0.984 18 D CA 1.473 55.495 54.000 0.036 0.000 0.834 18 D CB 0.016 40.833 40.800 0.029 0.000 0.955 18 D HN 0.314 nan 8.370 nan 0.000 0.465 19 A N 0.538 123.392 122.820 0.058 0.000 1.930 19 A HA -0.073 4.246 4.320 -0.000 0.000 0.217 19 A C 2.373 179.977 177.584 0.033 0.000 1.175 19 A CA 0.663 52.728 52.037 0.046 0.000 0.627 19 A CB -0.627 18.417 19.000 0.074 0.000 0.815 19 A HN 0.178 nan 8.150 nan 0.000 0.443 20 L N -0.658 120.594 121.223 0.049 0.000 2.017 20 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 20 L C 2.559 179.417 176.870 -0.020 0.000 1.073 20 L CA 1.175 56.013 54.840 -0.003 0.000 0.745 20 L CB -0.525 41.487 42.059 -0.079 0.000 0.894 20 L HN 0.378 nan 8.230 nan 0.000 0.432 21 L N -0.978 120.237 121.223 -0.014 0.000 2.083 21 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 21 L C 2.561 179.421 176.870 -0.016 0.000 1.083 21 L CA 1.363 56.195 54.840 -0.012 0.000 0.752 21 L CB -0.773 41.282 42.059 -0.008 0.000 0.899 21 L HN 0.267 nan 8.230 nan 0.000 0.433 22 T N -1.438 113.103 114.554 -0.022 0.000 2.821 22 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 22 T C 1.834 176.489 174.700 -0.075 0.000 1.046 22 T CA 1.233 63.309 62.100 -0.040 0.000 1.139 22 T CB -0.058 68.788 68.868 -0.036 0.000 0.871 22 T HN 0.189 nan 8.240 nan 0.000 0.454 23 Q N 1.357 121.104 119.800 -0.089 0.000 2.119 23 Q HA 0.111 4.451 4.340 -0.000 0.000 0.201 23 Q C 2.223 178.139 176.000 -0.140 0.000 0.972 23 Q CA 1.655 57.343 55.803 -0.192 0.000 0.847 23 Q CB -0.655 27.979 28.738 -0.174 0.000 0.903 23 Q HN 0.479 nan 8.270 nan 0.000 0.433 24 A N 0.377 123.200 122.820 0.005 0.000 1.877 24 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 24 A C 2.315 179.929 177.584 0.051 0.000 1.186 24 A CA 1.963 54.069 52.037 0.114 0.000 0.620 24 A CB -1.258 17.789 19.000 0.078 0.000 0.822 24 A HN 0.523 nan 8.150 nan 0.000 0.443 25 A N -0.349 122.459 122.820 -0.020 0.000 1.933 25 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 25 A C 2.177 179.714 177.584 -0.080 0.000 1.175 25 A CA 1.522 53.525 52.037 -0.057 0.000 0.628 25 A CB -0.589 18.382 19.000 -0.049 0.000 0.814 25 A HN 0.483 nan 8.150 nan 0.000 0.444 26 L N -2.078 119.081 121.223 -0.105 0.000 2.056 26 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 26 L C 2.499 179.324 176.870 -0.075 0.000 1.078 26 L CA 1.303 56.060 54.840 -0.138 0.000 0.749 26 L CB -0.541 41.373 42.059 -0.242 0.000 0.901 26 L HN 0.452 nan 8.230 nan 0.000 0.433 27 F N 0.269 120.185 119.950 -0.056 0.000 2.234 27 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 27 F C 2.670 178.408 175.800 -0.103 0.000 1.087 27 F CA 0.873 58.851 58.000 -0.036 0.000 1.340 27 F CB -0.025 38.988 39.000 0.022 0.000 1.031 27 F HN 0.011 nan 8.300 nan 0.000 0.500 28 K N 0.595 120.937 120.400 -0.098 0.000 2.211 28 K HA -0.127 4.192 4.320 -0.000 0.000 0.203 28 K C 1.975 178.457 176.600 -0.197 0.000 1.050 28 K CA 0.977 56.962 56.287 -0.504 0.000 0.945 28 K CB 0.078 32.156 32.500 -0.703 0.000 0.732 28 K HN 0.204 nan 8.250 nan 0.000 0.451 29 R N -0.233 120.214 120.500 -0.088 0.000 2.112 29 R HA 0.076 4.416 4.340 -0.000 0.000 0.216 29 R C -0.003 176.296 176.300 -0.003 0.000 1.080 29 R CA 0.563 56.635 56.100 -0.046 0.000 0.996 29 R CB 0.207 30.481 30.300 -0.044 0.000 0.902 29 R HN 0.091 nan 8.270 nan 0.000 0.449 30 N N 1.206 119.929 118.700 0.039 0.000 2.664 30 N HA 0.045 4.785 4.740 -0.000 0.000 0.257 30 N C 0.057 175.654 175.510 0.144 0.000 1.108 30 N CA -0.074 53.019 53.050 0.070 0.000 0.822 30 N CB 1.685 40.208 38.487 0.059 0.000 1.199 30 N HN 0.203 nan 8.380 nan 0.000 0.529 31 K N 0.582 121.041 120.400 0.098 0.000 2.155 31 K HA 0.062 4.382 4.320 -0.000 0.000 0.203 31 K C 0.399 177.010 176.600 0.018 0.000 1.052 31 K CA 0.582 56.920 56.287 0.085 0.000 0.948 31 K CB 0.327 32.871 32.500 0.074 0.000 0.728 31 K HN 0.248 nan 8.250 nan 0.000 0.448 32 L N 1.548 122.779 121.223 0.013 0.000 2.326 32 L HA 0.407 4.747 4.340 -0.000 0.000 0.278 32 L C 0.421 177.297 176.870 0.010 0.000 1.092 32 L CA -0.425 54.391 54.840 -0.039 0.000 0.810 32 L CB 1.538 43.566 42.059 -0.053 0.000 1.153 32 L HN 0.358 nan 8.230 nan 0.000 0.439 33 G N 0.186 108.975 108.800 -0.019 0.000 2.663 33 G HA2 0.419 4.379 3.960 -0.000 0.000 0.299 33 G HA3 0.419 4.379 3.960 -0.000 0.000 0.299 33 G C -0.436 174.466 174.900 0.004 0.000 1.372 33 G CA 0.074 45.202 45.100 0.047 0.000 0.781 33 G HN 0.492 nan 8.290 nan 0.000 0.491 34 S N -1.397 114.327 115.700 0.039 0.000 2.749 34 S HA 0.202 4.672 4.470 -0.000 0.000 0.246 34 S C 0.860 175.487 174.600 0.045 0.000 1.023 34 S CA 0.092 58.305 58.200 0.022 0.000 1.012 34 S CB 0.920 64.132 63.200 0.019 0.000 0.942 34 S HN 0.417 nan 8.310 nan 0.000 0.531 35 E N 1.804 122.053 120.200 0.081 0.000 2.209 35 E HA 0.051 4.401 4.350 -0.000 0.000 0.196 35 E C 0.888 177.531 176.600 0.071 0.000 0.993 35 E CA 1.042 57.504 56.400 0.104 0.000 0.819 35 E CB -0.265 29.553 29.700 0.197 0.000 0.745 35 E HN 0.601 nan 8.360 nan 0.000 0.477 36 L N 0.176 121.424 121.223 0.042 0.000 3.110 36 L HA 0.217 4.557 4.340 -0.000 0.000 0.266 36 L C 0.206 177.099 176.870 0.038 0.000 1.257 36 L CA -0.453 54.413 54.840 0.043 0.000 1.038 36 L CB 0.286 42.366 42.059 0.035 0.000 1.395 36 L HN -0.112 nan 8.230 nan 0.000 0.566 37 K N 1.364 121.782 120.400 0.030 0.000 2.430 37 K HA 0.139 4.459 4.320 -0.000 0.000 0.280 37 K C 1.281 177.903 176.600 0.037 0.000 1.063 37 K CA 1.077 57.379 56.287 0.025 0.000 1.071 37 K CB 0.199 32.710 32.500 0.019 0.000 0.899 37 K HN 0.345 nan 8.250 nan 0.000 0.473 38 G N 3.129 111.955 108.800 0.044 0.000 2.184 38 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.264 38 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.264 38 G C -0.116 174.821 174.900 0.061 0.000 0.975 38 G CA 0.287 45.416 45.100 0.048 0.000 0.642 38 G HN 0.539 nan 8.290 nan 0.000 0.536 39 K N 0.451 120.894 120.400 0.071 0.000 2.132 39 K HA 0.774 5.093 4.320 -0.000 0.000 0.241 39 K C 0.450 177.114 176.600 0.107 0.000 1.000 39 K CA 0.250 56.587 56.287 0.082 0.000 0.911 39 K CB 1.635 34.181 32.500 0.076 0.000 1.093 39 K HN 0.789 nan 8.250 nan 0.000 0.460 40 S N -0.485 115.282 115.700 0.112 0.000 2.579 40 S HA 0.667 5.136 4.470 -0.000 0.000 0.272 40 S C -0.791 173.876 174.600 0.111 0.000 1.141 40 S CA -0.959 57.322 58.200 0.134 0.000 0.843 40 S CB 1.393 64.687 63.200 0.156 0.000 1.122 40 S HN 0.595 nan 8.310 nan 0.000 0.468 41 I N 1.091 121.718 120.570 0.096 0.000 2.582 41 I HA 0.756 4.926 4.170 -0.000 0.000 0.292 41 I C -0.729 175.404 176.117 0.026 0.000 1.066 41 I CA -1.072 60.260 61.300 0.053 0.000 1.053 41 I CB 1.802 39.822 38.000 0.033 0.000 1.241 41 I HN 1.037 nan 8.210 nan 0.000 0.421 42 A N 8.345 131.168 122.820 0.005 0.000 2.252 42 A HA 0.599 4.919 4.320 -0.000 0.000 0.309 42 A C -0.818 176.678 177.584 -0.146 0.000 1.285 42 A CA -0.512 51.516 52.037 -0.015 0.000 0.900 42 A CB 0.230 19.257 19.000 0.045 0.000 1.157 42 A HN 0.712 nan 8.150 nan 0.000 0.536 43 L N 4.089 125.208 121.223 -0.174 0.000 2.270 43 L HA 0.295 4.634 4.340 -0.000 0.000 0.286 43 L C -0.656 175.946 176.870 -0.448 0.000 1.059 43 L CA -0.596 54.013 54.840 -0.386 0.000 0.839 43 L CB 0.946 42.879 42.059 -0.211 0.000 1.221 43 L HN 0.412 nan 8.230 nan 0.000 0.431 44 V N 3.696 123.265 119.914 -0.574 0.000 2.334 44 V HA 0.268 4.388 4.120 -0.000 0.000 0.267 44 V C -0.175 175.508 176.094 -0.685 0.000 1.040 44 V CA -0.184 61.811 62.300 -0.510 0.000 0.866 44 V CB 0.386 31.962 31.823 -0.412 0.000 1.019 44 V HN 0.344 nan 8.190 nan 0.000 0.468 45 F N 4.456 124.202 119.950 -0.340 0.000 2.388 45 F HA 0.509 5.036 4.527 -0.000 0.000 0.358 45 F C 0.627 176.201 175.800 -0.376 0.000 1.122 45 F CA -0.675 57.158 58.000 -0.278 0.000 1.056 45 F CB 1.235 40.119 39.000 -0.193 0.000 1.155 45 F HN 0.364 nan 8.300 nan 0.000 0.461 46 F N 1.116 121.070 119.950 0.006 0.000 2.754 46 F HA 0.181 4.708 4.527 -0.000 0.000 0.297 46 F C 0.413 176.167 175.800 -0.076 0.000 1.122 46 F CA -0.046 57.950 58.000 -0.007 0.000 1.400 46 F CB -0.089 38.908 39.000 -0.006 0.000 1.117 46 F HN 0.361 nan 8.300 nan 0.000 0.587 47 N N -1.439 117.234 118.700 -0.045 0.000 2.697 47 N HA 0.396 5.136 4.740 -0.000 0.000 0.272 47 N C -2.744 172.665 175.510 -0.168 0.000 1.381 47 N CA -1.798 51.113 53.050 -0.231 0.000 0.797 47 N CB 0.638 38.616 38.487 -0.848 0.000 1.523 47 N HN -0.357 nan 8.380 nan 0.000 0.518 48 P HA 0.212 nan 4.420 nan 0.000 0.270 48 P C -1.036 176.201 177.300 -0.104 0.000 1.223 48 P CA -0.076 62.965 63.100 -0.098 0.000 0.785 48 P CB 0.684 32.375 31.700 -0.014 0.000 0.923 49 S N 1.354 116.940 115.700 -0.189 0.000 2.578 49 S HA 0.484 4.954 4.470 -0.000 0.000 0.285 49 S C -0.399 174.088 174.600 -0.189 0.000 1.126 49 S CA -0.603 57.489 58.200 -0.180 0.000 0.878 49 S CB 0.635 63.613 63.200 -0.370 0.000 1.091 49 S HN 0.394 nan 8.310 nan 0.000 0.450 50 M N 3.294 122.851 119.600 -0.071 0.000 2.979 50 M HA 0.397 4.877 4.480 -0.000 0.000 0.221 50 M C 1.592 177.881 176.300 -0.019 0.000 1.769 50 M CA 0.727 55.992 55.300 -0.059 0.000 1.260 50 M CB -0.797 31.788 32.600 -0.023 0.000 1.227 50 M HN 0.802 nan 8.290 nan 0.000 0.587 51 R N -0.132 120.386 120.500 0.030 0.000 2.073 51 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 51 R C 1.987 178.345 176.300 0.095 0.000 1.134 51 R CA 2.429 58.560 56.100 0.052 0.000 0.952 51 R CB -0.608 29.735 30.300 0.071 0.000 0.850 51 R HN 0.447 nan 8.270 nan 0.000 0.433 52 T N 0.792 115.452 114.554 0.177 0.000 2.674 52 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 52 T C 1.810 176.762 174.700 0.420 0.000 1.039 52 T CA 1.175 63.486 62.100 0.352 0.000 1.150 52 T CB -0.198 68.970 68.868 0.500 0.000 0.864 52 T HN 0.198 nan 8.240 nan 0.000 0.427 53 R N 0.921 121.539 120.500 0.195 0.000 2.081 53 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 53 R C 2.288 178.666 176.300 0.130 0.000 1.131 53 R CA 1.825 58.012 56.100 0.145 0.000 0.960 53 R CB -1.046 29.069 30.300 -0.309 0.000 0.856 53 R HN 0.361 nan 8.270 nan 0.000 0.436 54 T N 0.855 115.438 114.554 0.049 0.000 2.674 54 T HA -0.139 4.210 4.350 -0.000 0.000 0.265 54 T C 1.954 176.674 174.700 0.033 0.000 1.039 54 T CA 2.078 64.191 62.100 0.022 0.000 1.150 54 T CB -0.333 68.529 68.868 -0.009 0.000 0.864 54 T HN 0.542 nan 8.240 nan 0.000 0.427 55 S N 1.264 116.977 115.700 0.022 0.000 2.368 55 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 55 S C 1.850 176.403 174.600 -0.078 0.000 1.030 55 S CA 0.919 59.076 58.200 -0.071 0.000 0.999 55 S CB -0.978 62.133 63.200 -0.149 0.000 0.844 55 S HN 0.341 nan 8.310 nan 0.000 0.459 56 F N 2.279 122.246 119.950 0.029 0.000 2.113 56 F HA 0.060 4.587 4.527 -0.000 0.000 0.297 56 F C 2.787 178.592 175.800 0.009 0.000 1.103 56 F CA 1.469 59.483 58.000 0.023 0.000 1.248 56 F CB -0.597 38.442 39.000 0.064 0.000 0.999 56 F HN 0.314 nan 8.300 nan 0.000 0.475 57 E N 0.408 120.734 120.200 0.210 0.000 2.058 57 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 57 E C 2.219 178.865 176.600 0.076 0.000 0.997 57 E CA 1.374 57.830 56.400 0.093 0.000 0.801 57 E CB -0.286 29.436 29.700 0.036 0.000 0.746 57 E HN 0.398 nan 8.360 nan 0.000 0.450 58 L N 0.011 121.272 121.223 0.062 0.000 2.093 58 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 58 L C 2.610 179.531 176.870 0.085 0.000 1.085 58 L CA 0.987 55.884 54.840 0.095 0.000 0.755 58 L CB -0.577 41.506 42.059 0.040 0.000 0.904 58 L HN 0.322 nan 8.230 nan 0.000 0.435 59 G N -0.263 108.535 108.800 -0.003 0.000 2.446 59 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 59 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 59 G C 1.772 176.646 174.900 -0.044 0.000 1.168 59 G CA 0.853 45.903 45.100 -0.083 0.000 0.771 59 G HN 0.462 nan 8.290 nan 0.000 0.551 60 A N 0.425 123.272 122.820 0.044 0.000 1.902 60 A HA 0.036 4.355 4.320 -0.000 0.000 0.217 60 A C 2.192 179.817 177.584 0.067 0.000 1.181 60 A CA 1.719 53.790 52.037 0.057 0.000 0.623 60 A CB -0.602 18.448 19.000 0.083 0.000 0.818 60 A HN 0.446 nan 8.150 nan 0.000 0.443 61 F N 0.993 120.925 119.950 -0.031 0.000 2.102 61 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 61 F C 2.346 178.134 175.800 -0.019 0.000 1.105 61 F CA 2.217 60.208 58.000 -0.015 0.000 1.239 61 F CB -0.564 38.424 39.000 -0.021 0.000 0.991 61 F HN 0.346 nan 8.300 nan 0.000 0.474 62 Q N -0.004 119.641 119.800 -0.258 0.000 2.364 62 Q HA -0.053 4.287 4.340 -0.000 0.000 0.207 62 Q C 1.568 177.395 176.000 -0.290 0.000 0.970 62 Q CA 0.994 56.584 55.803 -0.355 0.000 0.888 62 Q CB -0.131 28.510 28.738 -0.161 0.000 0.951 62 Q HN 0.466 nan 8.270 nan 0.000 0.469 63 L N -0.754 120.337 121.223 -0.220 0.000 2.741 63 L HA 0.278 4.617 4.340 -0.000 0.000 0.237 63 L C 0.846 177.657 176.870 -0.098 0.000 1.178 63 L CA 0.139 54.889 54.840 -0.151 0.000 0.973 63 L CB 0.164 42.136 42.059 -0.146 0.000 1.255 63 L HN 0.334 nan 8.230 nan 0.000 0.498 64 G N 0.066 108.777 108.800 -0.149 0.000 2.159 64 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.256 64 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.256 64 G C 0.470 175.372 174.900 0.004 0.000 0.977 64 G CA 0.034 45.083 45.100 -0.085 0.000 0.652 64 G HN 0.532 nan 8.290 nan 0.000 0.531 65 G N -1.435 107.384 108.800 0.032 0.000 2.828 65 G HA2 0.687 4.647 3.960 -0.000 0.000 0.244 65 G HA3 0.687 4.647 3.960 -0.000 0.000 0.244 65 G C -0.757 174.259 174.900 0.193 0.000 1.365 65 G CA -0.127 45.034 45.100 0.102 0.000 1.041 65 G HN 1.039 nan 8.290 nan 0.000 0.560 66 H N -1.667 117.456 119.070 0.088 0.000 2.947 66 H HA 0.613 5.169 4.556 -0.000 0.000 0.354 66 H C -0.546 174.832 175.328 0.084 0.000 1.085 66 H CA -0.199 55.909 56.048 0.100 0.000 1.253 66 H CB 1.609 31.418 29.762 0.078 0.000 1.757 66 H HN 0.686 nan 8.280 nan 0.000 0.523 67 A N 4.099 126.721 122.820 -0.330 0.000 2.305 67 A HA 0.600 4.920 4.320 -0.000 0.000 0.322 67 A C -0.936 176.536 177.584 -0.187 0.000 1.187 67 A CA -0.632 51.316 52.037 -0.147 0.000 0.825 67 A CB 0.925 19.886 19.000 -0.066 0.000 1.164 67 A HN 0.463 nan 8.150 nan 0.000 0.498 68 V N 3.597 123.522 119.914 0.019 0.000 2.357 68 V HA 0.274 4.394 4.120 -0.000 0.000 0.284 68 V C -0.174 175.944 176.094 0.039 0.000 1.018 68 V CA -0.476 61.868 62.300 0.075 0.000 0.841 68 V CB 1.385 33.281 31.823 0.121 0.000 0.991 68 V HN 0.629 nan 8.190 nan 0.000 0.437 69 V N 7.357 127.298 119.914 0.045 0.000 2.406 69 V HA 0.431 4.551 4.120 -0.000 0.000 0.272 69 V C -0.030 176.097 176.094 0.055 0.000 1.043 69 V CA -0.179 62.171 62.300 0.082 0.000 0.915 69 V CB 1.139 33.013 31.823 0.085 0.000 0.988 69 V HN 0.606 nan 8.190 nan 0.000 0.466 70 L N 5.344 126.595 121.223 0.048 0.000 2.362 70 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 70 L C -0.351 176.494 176.870 -0.040 0.000 1.002 70 L CA -0.527 54.306 54.840 -0.012 0.000 0.818 70 L CB 2.171 44.209 42.059 -0.034 0.000 1.298 70 L HN 0.567 nan 8.230 nan 0.000 0.420 71 Q N 3.074 122.827 119.800 -0.078 0.000 2.771 71 Q HA 0.318 4.658 4.340 -0.000 0.000 0.247 71 Q C -2.531 173.381 176.000 -0.148 0.000 0.986 71 Q CA -1.922 53.811 55.803 -0.116 0.000 0.713 71 Q CB 1.754 30.454 28.738 -0.064 0.000 1.241 71 Q HN 0.273 nan 8.270 nan 0.000 0.488 72 P HA -0.095 nan 4.420 nan 0.000 0.265 72 P C 0.937 178.237 177.300 0.000 0.000 1.187 72 P CA 1.341 64.383 63.100 -0.097 0.000 0.766 72 P CB 0.630 32.268 31.700 -0.103 0.000 0.820 73 G N 2.036 110.855 108.800 0.031 0.000 2.267 73 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 73 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 73 G C 1.082 175.973 174.900 -0.015 0.000 0.998 73 G CA 0.417 45.545 45.100 0.047 0.000 0.620 73 G HN 0.483 nan 8.290 nan 0.000 0.529 74 K N 0.367 120.735 120.400 -0.054 0.000 2.274 74 K HA 0.257 4.577 4.320 -0.000 0.000 0.219 74 K C 2.000 178.527 176.600 -0.122 0.000 1.058 74 K CA 1.786 58.030 56.287 -0.072 0.000 0.920 74 K CB -0.494 31.969 32.500 -0.062 0.000 1.124 74 K HN 0.484 nan 8.250 nan 0.000 0.464 75 D N 0.158 120.474 120.400 -0.140 0.000 2.514 75 D HA 0.179 4.819 4.640 -0.000 0.000 0.249 75 D C 0.653 176.789 176.300 -0.274 0.000 1.036 75 D CA -0.106 53.784 54.000 -0.184 0.000 0.911 75 D CB -0.117 40.609 40.800 -0.124 0.000 1.145 75 D HN 0.146 nan 8.370 nan 0.000 0.495 76 A N -0.198 122.500 122.820 -0.203 0.000 2.257 76 A HA 0.534 4.853 4.320 -0.000 0.000 0.289 76 A C -0.807 176.652 177.584 -0.209 0.000 1.095 76 A CA -0.737 51.183 52.037 -0.194 0.000 0.836 76 A CB 0.162 19.135 19.000 -0.044 0.000 1.111 76 A HN 0.248 nan 8.150 nan 0.000 0.497 77 W N 0.261 121.577 121.300 0.026 0.000 2.251 77 W HA 0.436 5.095 4.660 -0.000 0.000 0.329 77 W C -1.930 174.622 176.519 0.056 0.000 1.234 77 W CA -1.875 55.490 57.345 0.033 0.000 1.228 77 W CB 0.136 29.609 29.460 0.022 0.000 1.135 77 W HN 0.435 nan 8.180 nan 0.000 0.576 78 P HA 0.123 nan 4.420 nan 0.000 0.268 78 P C -0.552 176.869 177.300 0.200 0.000 1.204 78 P CA 0.436 63.687 63.100 0.251 0.000 0.768 78 P CB 0.955 32.782 31.700 0.211 0.000 0.842 79 I N 1.452 122.144 120.570 0.204 0.000 2.460 79 I HA 0.324 4.494 4.170 -0.000 0.000 0.298 79 I C 0.651 176.661 176.117 -0.178 0.000 0.989 79 I CA -0.886 60.392 61.300 -0.036 0.000 1.173 79 I CB 1.662 39.590 38.000 -0.119 0.000 1.338 79 I HN 0.275 nan 8.210 nan 0.000 0.456 80 E N 3.609 123.569 120.200 -0.400 0.000 2.175 80 E HA 0.375 4.724 4.350 -0.000 0.000 0.278 80 E C -0.807 175.288 176.600 -0.841 0.000 0.969 80 E CA -0.061 56.119 56.400 -0.365 0.000 0.796 80 E CB 0.933 30.507 29.700 -0.210 0.000 1.104 80 E HN 0.410 nan 8.360 nan 0.000 0.395 81 F N 0.965 120.718 119.950 -0.327 0.000 2.680 81 F HA 0.291 4.818 4.527 -0.000 0.000 0.290 81 F C 0.467 176.180 175.800 -0.145 0.000 1.114 81 F CA -0.478 57.324 58.000 -0.331 0.000 1.333 81 F CB 0.148 39.037 39.000 -0.184 0.000 1.091 81 F HN 0.307 nan 8.300 nan 0.000 0.606 82 N N 2.352 121.116 118.700 0.107 0.000 2.492 82 N HA 0.159 4.899 4.740 -0.000 0.000 0.262 82 N C -0.361 175.288 175.510 0.231 0.000 1.202 82 N CA 0.250 53.383 53.050 0.139 0.000 0.926 82 N CB 0.805 39.348 38.487 0.093 0.000 1.078 82 N HN 0.085 nan 8.380 nan 0.000 0.454 83 L N 0.314 121.652 121.223 0.192 0.000 2.350 83 L HA 0.321 4.661 4.340 -0.000 0.000 0.275 83 L C 1.614 178.522 176.870 0.062 0.000 1.099 83 L CA -0.440 54.490 54.840 0.151 0.000 0.808 83 L CB 0.902 43.033 42.059 0.119 0.000 1.149 83 L HN 0.773 nan 8.230 nan 0.000 0.442 84 G N 1.579 110.380 108.800 0.002 0.000 2.220 84 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.269 84 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.269 84 G C 0.468 175.368 174.900 0.000 0.000 0.977 84 G CA 0.512 45.604 45.100 -0.013 0.000 0.634 84 G HN 0.586 nan 8.290 nan 0.000 0.539 85 T N 0.501 115.071 114.554 0.026 0.000 2.898 85 T HA 0.421 4.771 4.350 -0.000 0.000 0.301 85 T C 0.737 175.446 174.700 0.014 0.000 1.049 85 T CA -0.016 62.100 62.100 0.026 0.000 1.095 85 T CB 2.107 71.001 68.868 0.044 0.000 0.976 85 T HN 0.428 nan 8.240 nan 0.000 0.539 86 V N 4.100 124.019 119.914 0.009 0.000 2.387 86 V HA 0.109 4.228 4.120 -0.000 0.000 0.260 86 V C 0.761 176.859 176.094 0.007 0.000 1.054 86 V CA -0.049 62.251 62.300 0.001 0.000 0.967 86 V CB -0.061 31.762 31.823 -0.001 0.000 1.036 86 V HN 0.851 nan 8.190 nan 0.000 0.481 87 M N 4.964 124.565 119.600 0.003 0.000 3.445 87 M HA 0.087 4.567 4.480 -0.000 0.000 0.224 87 M C 0.204 176.503 176.300 -0.002 0.000 1.551 87 M CA 0.116 55.419 55.300 0.005 0.000 1.671 87 M CB -0.601 31.999 32.600 -0.000 0.000 1.159 87 M HN 0.790 nan 8.290 nan 0.000 0.547 88 D N -1.330 119.073 120.400 0.006 0.000 2.538 88 D HA 0.238 4.878 4.640 -0.000 0.000 0.231 88 D C 0.823 177.132 176.300 0.015 0.000 1.229 88 D CA -0.356 53.647 54.000 0.005 0.000 0.828 88 D CB 0.344 41.147 40.800 0.004 0.000 1.035 88 D HN 0.352 nan 8.370 nan 0.000 0.495 89 G N 0.068 108.881 108.800 0.022 0.000 3.227 89 G HA2 0.110 4.070 3.960 -0.000 0.000 0.171 89 G HA3 0.110 4.070 3.960 -0.000 0.000 0.171 89 G C 0.505 175.430 174.900 0.041 0.000 1.463 89 G CA -0.229 44.890 45.100 0.032 0.000 1.016 89 G HN 0.017 nan 8.290 nan 0.000 0.594 90 D N 0.564 120.997 120.400 0.054 0.000 2.216 90 D HA 0.015 4.655 4.640 -0.000 0.000 0.208 90 D C 1.469 177.816 176.300 0.080 0.000 0.960 90 D CA 1.124 55.166 54.000 0.070 0.000 0.861 90 D CB -0.478 40.370 40.800 0.080 0.000 0.985 90 D HN 0.404 nan 8.370 nan 0.000 0.493 91 T N 0.040 114.635 114.554 0.068 0.000 2.902 91 T HA 0.080 4.430 4.350 -0.000 0.000 0.301 91 T C 0.891 175.610 174.700 0.032 0.000 1.012 91 T CA -0.154 61.982 62.100 0.060 0.000 1.151 91 T CB 2.093 70.977 68.868 0.028 0.000 0.946 91 T HN -0.197 nan 8.240 nan 0.000 0.542 92 E N 1.692 121.914 120.200 0.038 0.000 2.307 92 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 92 E C 0.568 177.104 176.600 -0.106 0.000 0.975 92 E CA 0.441 56.814 56.400 -0.045 0.000 0.878 92 E CB 0.371 30.029 29.700 -0.070 0.000 0.845 92 E HN 0.956 nan 8.360 nan 0.000 0.488 93 E N -1.497 118.658 120.200 -0.076 0.000 2.429 93 E HA 0.276 4.625 4.350 -0.000 0.000 0.276 93 E C -0.881 175.646 176.600 -0.121 0.000 0.953 93 E CA -0.944 55.397 56.400 -0.099 0.000 0.787 93 E CB 0.927 30.558 29.700 -0.116 0.000 1.307 93 E HN -0.013 nan 8.360 nan 0.000 0.458 94 H N 1.295 120.229 119.070 -0.227 0.000 2.481 94 H HA 0.187 4.742 4.556 -0.000 0.000 0.339 94 H C 0.729 175.798 175.328 -0.431 0.000 1.131 94 H CA -0.453 55.402 56.048 -0.322 0.000 1.301 94 H CB 1.817 31.405 29.762 -0.290 0.000 1.476 94 H HN 0.709 nan 8.280 nan 0.000 0.529 95 I N 4.383 124.449 120.570 -0.840 0.000 2.315 95 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 95 I C 2.183 177.990 176.117 -0.516 0.000 1.125 95 I CA 1.928 62.776 61.300 -0.753 0.000 1.392 95 I CB -0.706 36.700 38.000 -0.989 0.000 1.065 95 I HN 0.730 nan 8.210 nan 0.000 0.424 96 A N -0.279 122.264 122.820 -0.461 0.000 1.908 96 A HA -0.243 4.076 4.320 -0.000 0.000 0.218 96 A C 2.173 179.554 177.584 -0.338 0.000 1.181 96 A CA 2.129 53.699 52.037 -0.779 0.000 0.627 96 A CB -0.700 17.829 19.000 -0.786 0.000 0.818 96 A HN 0.499 nan 8.150 nan 0.000 0.445 97 E N -0.706 119.357 120.200 -0.230 0.000 2.076 97 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 97 E C 2.049 178.570 176.600 -0.133 0.000 0.979 97 E CA 0.926 57.232 56.400 -0.156 0.000 0.807 97 E CB -0.376 29.248 29.700 -0.127 0.000 0.761 97 E HN 0.295 nan 8.360 nan 0.000 0.454 98 V N 1.040 120.861 119.914 -0.155 0.000 2.287 98 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 98 V C 2.220 178.279 176.094 -0.059 0.000 1.053 98 V CA 2.021 64.263 62.300 -0.096 0.000 1.027 98 V CB -0.862 30.886 31.823 -0.125 0.000 0.646 98 V HN 0.350 nan 8.190 nan 0.000 0.447 99 A N -0.421 122.327 122.820 -0.119 0.000 1.930 99 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 99 A C 2.363 179.966 177.584 0.031 0.000 1.175 99 A CA 1.703 53.740 52.037 -0.000 0.000 0.627 99 A CB -0.456 18.545 19.000 0.001 0.000 0.815 99 A HN 0.503 nan 8.150 nan 0.000 0.443 100 R N -0.796 119.694 120.500 -0.016 0.000 2.075 100 R HA -0.053 4.286 4.340 -0.000 0.000 0.232 100 R C 2.058 178.306 176.300 -0.087 0.000 1.126 100 R CA 1.406 57.493 56.100 -0.022 0.000 0.963 100 R CB -0.473 29.807 30.300 -0.035 0.000 0.858 100 R HN 0.374 nan 8.270 nan 0.000 0.435 101 V N 1.399 121.233 119.914 -0.134 0.000 2.261 101 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 101 V C 2.300 178.156 176.094 -0.397 0.000 1.047 101 V CA 1.664 63.792 62.300 -0.286 0.000 1.015 101 V CB -0.418 31.268 31.823 -0.228 0.000 0.642 101 V HN 0.304 nan 8.190 nan 0.000 0.446 102 L N 0.477 121.616 121.223 -0.139 0.000 2.079 102 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 102 L C 2.526 179.406 176.870 0.016 0.000 1.081 102 L CA 1.730 56.576 54.840 0.010 0.000 0.752 102 L CB -1.056 41.092 42.059 0.149 0.000 0.896 102 L HN 0.515 nan 8.230 nan 0.000 0.433 103 G N -0.789 108.014 108.800 0.005 0.000 2.498 103 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 103 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 103 G C 1.649 176.552 174.900 0.006 0.000 1.119 103 G CA 0.137 45.260 45.100 0.039 0.000 0.766 103 G HN 0.187 nan 8.290 nan 0.000 0.552 104 R N -0.857 119.583 120.500 -0.100 0.000 2.254 104 R HA 0.195 4.535 4.340 -0.000 0.000 0.195 104 R C 1.527 177.868 176.300 0.069 0.000 0.957 104 R CA 0.238 56.290 56.100 -0.080 0.000 1.024 104 R CB -0.300 29.878 30.300 -0.205 0.000 0.952 104 R HN 0.613 nan 8.270 nan 0.000 0.484 105 Y N 0.039 120.374 120.300 0.058 0.000 2.382 105 Y HA 0.091 4.641 4.550 -0.000 0.000 0.292 105 Y C 1.421 177.358 175.900 0.061 0.000 1.151 105 Y CA -0.228 57.906 58.100 0.055 0.000 1.198 105 Y CB 0.427 38.922 38.460 0.058 0.000 1.195 105 Y HN -0.238 nan 8.280 nan 0.000 0.530 106 V N -2.110 117.954 119.914 0.250 0.000 3.096 106 V HA 0.301 4.421 4.120 -0.000 0.000 0.319 106 V C -0.082 176.091 176.094 0.132 0.000 1.082 106 V CA -0.730 61.672 62.300 0.171 0.000 1.022 106 V CB 1.711 33.628 31.823 0.157 0.000 1.103 106 V HN 0.161 nan 8.190 nan 0.000 0.455 107 D N 0.238 120.707 120.400 0.115 0.000 2.392 107 D HA 0.325 4.965 4.640 -0.000 0.000 0.206 107 D C 0.103 176.467 176.300 0.106 0.000 1.046 107 D CA 0.784 54.846 54.000 0.103 0.000 0.865 107 D CB 1.020 41.876 40.800 0.094 0.000 0.969 107 D HN 0.413 nan 8.370 nan 0.000 0.509 108 L N 0.626 121.910 121.223 0.103 0.000 2.465 108 L HA 0.493 4.833 4.340 -0.000 0.000 0.257 108 L C -1.095 175.812 176.870 0.063 0.000 0.988 108 L CA -0.710 54.188 54.840 0.097 0.000 0.827 108 L CB 3.079 45.191 42.059 0.090 0.000 1.397 108 L HN -0.290 nan 8.230 nan 0.000 0.410 109 I N 0.977 121.576 120.570 0.048 0.000 2.478 109 I HA 0.509 4.679 4.170 -0.000 0.000 0.287 109 I C 0.117 176.140 176.117 -0.156 0.000 1.042 109 I CA -0.421 60.859 61.300 -0.033 0.000 1.067 109 I CB 2.109 40.139 38.000 0.051 0.000 1.233 109 I HN 0.643 nan 8.210 nan 0.000 0.431 110 G N 4.610 113.220 108.800 -0.317 0.000 2.371 110 G HA2 0.598 4.558 3.960 -0.000 0.000 0.326 110 G HA3 0.598 4.558 3.960 -0.000 0.000 0.326 110 G C -1.361 173.213 174.900 -0.543 0.000 1.127 110 G CA -0.521 44.301 45.100 -0.464 0.000 0.885 110 G HN 0.392 nan 8.290 nan 0.000 0.477 111 V N 2.368 121.998 119.914 -0.472 0.000 2.623 111 V HA 0.830 4.950 4.120 -0.000 0.000 0.304 111 V C -0.852 175.072 176.094 -0.282 0.000 1.054 111 V CA -1.164 60.856 62.300 -0.467 0.000 0.882 111 V CB 1.867 33.342 31.823 -0.579 0.000 1.002 111 V HN 0.866 nan 8.190 nan 0.000 0.424 112 R N 5.304 125.661 120.500 -0.238 0.000 2.409 112 R HA 0.872 5.212 4.340 -0.000 0.000 0.313 112 R C -0.951 175.389 176.300 0.068 0.000 0.953 112 R CA 0.365 56.415 56.100 -0.083 0.000 0.849 112 R CB 1.745 32.000 30.300 -0.076 0.000 1.171 112 R HN 1.133 nan 8.270 nan 0.000 0.458 113 A N 5.314 128.175 122.820 0.068 0.000 2.547 113 A HA 0.464 4.784 4.320 -0.000 0.000 0.279 113 A C -1.452 176.242 177.584 0.182 0.000 1.088 113 A CA -0.676 51.390 52.037 0.049 0.000 0.796 113 A CB 0.373 19.279 19.000 -0.156 0.000 1.308 113 A HN 0.512 nan 8.150 nan 0.000 0.415 114 F N 2.566 122.561 119.950 0.075 0.000 2.403 114 F HA 0.468 4.995 4.527 -0.000 0.000 0.320 114 F C -1.359 174.446 175.800 0.008 0.000 1.176 114 F CA -2.155 55.892 58.000 0.078 0.000 1.206 114 F CB -0.143 38.981 39.000 0.207 0.000 1.235 114 F HN 0.377 nan 8.300 nan 0.000 0.565 115 P HA 0.108 nan 4.420 nan 0.000 0.272 115 P C -0.308 176.982 177.300 -0.016 0.000 1.240 115 P CA -0.242 62.807 63.100 -0.085 0.000 0.791 115 P CB 0.930 32.512 31.700 -0.195 0.000 0.978 116 K N -0.102 120.356 120.400 0.097 0.000 2.418 116 K HA 0.090 4.410 4.320 -0.000 0.000 0.195 116 K C 0.066 176.969 176.600 0.505 0.000 1.035 116 K CA 0.352 56.808 56.287 0.282 0.000 1.003 116 K CB -0.499 32.118 32.500 0.196 0.000 0.793 116 K HN 0.294 nan 8.250 nan 0.000 0.494 117 F N -1.247 118.964 119.950 0.435 0.000 2.988 117 F HA -0.270 4.257 4.527 -0.000 0.000 0.287 117 F C 0.997 177.083 175.800 0.477 0.000 0.781 117 F CA 0.135 58.421 58.000 0.478 0.000 1.221 117 F CB -2.184 36.940 39.000 0.205 0.000 1.392 117 F HN -0.180 nan 8.300 nan 0.000 0.425 118 V N -1.606 118.614 119.914 0.509 0.000 2.795 118 V HA 0.103 4.223 4.120 -0.000 0.000 0.243 118 V C 0.433 176.721 176.094 0.324 0.000 1.069 118 V CA 1.669 64.181 62.300 0.352 0.000 1.089 118 V CB 0.382 32.347 31.823 0.236 0.000 0.756 118 V HN 0.382 nan 8.190 nan 0.000 0.471 119 D N -2.011 118.608 120.400 0.365 0.000 2.591 119 D HA 0.073 4.713 4.640 -0.000 0.000 0.222 119 D C 0.111 176.535 176.300 0.207 0.000 1.360 119 D CA -0.566 53.593 54.000 0.265 0.000 0.967 119 D CB 0.331 41.204 40.800 0.121 0.000 1.456 119 D HN 0.165 nan 8.370 nan 0.000 0.588 120 W N 3.522 124.744 121.300 -0.130 0.000 2.364 120 W HA -0.193 4.467 4.660 -0.000 0.000 0.281 120 W C 1.427 177.779 176.519 -0.277 0.000 1.219 120 W CA 1.335 58.379 57.345 -0.502 0.000 1.220 120 W CB 0.184 29.113 29.460 -0.885 0.000 1.127 120 W HN 0.465 nan 8.180 nan 0.000 0.556 121 S N 0.700 116.298 115.700 -0.170 0.000 2.370 121 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 121 S C 1.768 176.195 174.600 -0.287 0.000 1.033 121 S CA 1.704 59.765 58.200 -0.232 0.000 1.011 121 S CB -0.163 62.974 63.200 -0.105 0.000 0.852 121 S HN 0.328 nan 8.310 nan 0.000 0.457 122 K N 0.047 120.320 120.400 -0.212 0.000 2.166 122 K HA 0.056 4.376 4.320 -0.000 0.000 0.201 122 K C 1.740 178.172 176.600 -0.282 0.000 1.052 122 K CA 1.010 57.180 56.287 -0.195 0.000 0.969 122 K CB -0.155 32.288 32.500 -0.095 0.000 0.761 122 K HN 0.297 nan 8.250 nan 0.000 0.459 123 D N 1.358 121.563 120.400 -0.324 0.000 2.117 123 D HA -0.161 4.478 4.640 -0.000 0.000 0.197 123 D C 1.808 177.699 176.300 -0.682 0.000 0.987 123 D CA 1.109 54.879 54.000 -0.384 0.000 0.829 123 D CB -0.095 40.583 40.800 -0.203 0.000 0.961 123 D HN 0.292 nan 8.370 nan 0.000 0.460 124 R N 0.968 120.775 120.500 -1.155 0.000 2.328 124 R HA -0.045 4.295 4.340 -0.000 0.000 0.207 124 R C 1.454 177.410 176.300 -0.572 0.000 1.056 124 R CA 0.814 56.216 56.100 -1.163 0.000 1.016 124 R CB -0.084 29.306 30.300 -1.517 0.000 0.872 124 R HN -0.054 nan 8.270 nan 0.000 0.471 125 E N 1.483 121.425 120.200 -0.430 0.000 2.427 125 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 125 E C -0.228 176.250 176.600 -0.202 0.000 1.028 125 E CA 0.461 56.700 56.400 -0.268 0.000 0.864 125 E CB -0.099 29.475 29.700 -0.210 0.000 0.813 125 E HN 0.295 nan 8.360 nan 0.000 0.514 126 D N 0.153 120.419 120.400 -0.224 0.000 2.723 126 D HA -0.240 4.400 4.640 -0.000 0.000 0.236 126 D C 0.777 176.989 176.300 -0.147 0.000 1.138 126 D CA 0.995 54.900 54.000 -0.158 0.000 0.676 126 D CB -1.192 39.554 40.800 -0.090 0.000 1.069 126 D HN 0.501 nan 8.370 nan 0.000 0.430 127 Q N -0.558 119.127 119.800 -0.192 0.000 2.061 127 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 127 Q C 1.985 177.829 176.000 -0.260 0.000 0.984 127 Q CA 2.167 57.858 55.803 -0.188 0.000 0.846 127 Q CB 0.042 28.657 28.738 -0.204 0.000 0.902 127 Q HN 0.411 nan 8.270 nan 0.000 0.421 128 V N 0.996 120.614 119.914 -0.494 0.000 2.233 128 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 128 V C 2.371 178.474 176.094 0.016 0.000 1.050 128 V CA 1.744 63.665 62.300 -0.632 0.000 1.010 128 V CB -0.806 30.555 31.823 -0.770 0.000 0.637 128 V HN 0.430 nan 8.190 nan 0.000 0.444 129 L N 0.212 121.427 121.223 -0.013 0.000 1.989 129 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 129 L C 2.448 179.378 176.870 0.100 0.000 1.071 129 L CA 2.065 56.948 54.840 0.072 0.000 0.749 129 L CB -0.776 41.283 42.059 0.001 0.000 0.890 129 L HN 0.230 nan 8.230 nan 0.000 0.431 130 K N -1.105 119.315 120.400 0.032 0.000 2.103 130 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 130 K C 2.089 178.720 176.600 0.051 0.000 1.048 130 K CA 1.533 57.831 56.287 0.018 0.000 0.930 130 K CB -0.223 32.270 32.500 -0.011 0.000 0.716 130 K HN 0.334 nan 8.250 nan 0.000 0.444 131 S N 0.583 116.363 115.700 0.133 0.000 2.368 131 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 131 S C 1.676 176.401 174.600 0.208 0.000 1.029 131 S CA 1.079 59.412 58.200 0.223 0.000 0.988 131 S CB -0.256 63.201 63.200 0.428 0.000 0.838 131 S HN 0.185 nan 8.310 nan 0.000 0.462 132 F N 1.938 122.002 119.950 0.190 0.000 2.102 132 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 132 F C 2.584 178.396 175.800 0.021 0.000 1.105 132 F CA 1.058 59.145 58.000 0.145 0.000 1.239 132 F CB -0.639 38.427 39.000 0.110 0.000 0.991 132 F HN 0.180 nan 8.300 nan 0.000 0.474 133 A N -0.428 122.428 122.820 0.061 0.000 1.933 133 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 133 A C 2.206 179.735 177.584 -0.091 0.000 1.175 133 A CA 1.892 53.762 52.037 -0.279 0.000 0.628 133 A CB -0.711 18.034 19.000 -0.425 0.000 0.814 133 A HN 0.383 nan 8.150 nan 0.000 0.444 134 K N -1.641 118.704 120.400 -0.091 0.000 2.001 134 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 134 K C 1.633 178.071 176.600 -0.270 0.000 1.048 134 K CA 1.720 57.866 56.287 -0.234 0.000 0.932 134 K CB -0.301 31.929 32.500 -0.451 0.000 0.715 134 K HN 0.496 nan 8.250 nan 0.000 0.437 135 Y N 0.535 120.852 120.300 0.028 0.000 2.517 135 Y HA 0.141 4.690 4.550 -0.000 0.000 0.281 135 Y C 1.153 177.076 175.900 0.039 0.000 1.125 135 Y CA 0.132 58.240 58.100 0.014 0.000 1.283 135 Y CB 0.180 38.618 38.460 -0.036 0.000 1.042 135 Y HN -0.051 nan 8.280 nan 0.000 0.547 136 S N 2.657 118.478 115.700 0.202 0.000 2.528 136 S HA 0.099 4.569 4.470 -0.000 0.000 0.277 136 S C -1.414 173.298 174.600 0.187 0.000 1.297 136 S CA -1.323 57.000 58.200 0.205 0.000 1.052 136 S CB 0.751 64.108 63.200 0.260 0.000 0.917 136 S HN 0.103 nan 8.310 nan 0.000 0.492 137 P HA 0.113 nan 4.420 nan 0.000 0.249 137 P C 0.107 177.477 177.300 0.116 0.000 1.229 137 P CA 0.188 63.355 63.100 0.111 0.000 0.788 137 P CB -0.137 31.609 31.700 0.075 0.000 1.072 138 V N -4.629 115.379 119.914 0.157 0.000 3.001 138 V HA 0.697 4.816 4.120 -0.000 0.000 0.314 138 V C -3.147 173.087 176.094 0.233 0.000 1.099 138 V CA -3.421 58.970 62.300 0.152 0.000 0.989 138 V CB 1.407 33.310 31.823 0.133 0.000 1.040 138 V HN -0.336 nan 8.190 nan 0.000 0.434 139 P HA 0.193 nan 4.420 nan 0.000 0.264 139 P C -0.692 176.834 177.300 0.375 0.000 1.183 139 P CA 0.298 63.581 63.100 0.304 0.000 0.763 139 P CB 0.577 32.390 31.700 0.189 0.000 0.807 140 V N 5.375 125.623 119.914 0.557 0.000 2.513 140 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 140 V C 0.334 176.564 176.094 0.228 0.000 1.035 140 V CA -0.448 61.989 62.300 0.228 0.000 0.889 140 V CB 1.528 33.364 31.823 0.021 0.000 0.988 140 V HN 0.365 nan 8.190 nan 0.000 0.440 141 I N 3.672 124.311 120.570 0.116 0.000 2.436 141 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 141 I C -0.157 176.007 176.117 0.077 0.000 1.010 141 I CA -0.633 60.778 61.300 0.184 0.000 1.098 141 I CB 1.858 39.955 38.000 0.161 0.000 1.266 141 I HN 0.521 nan 8.210 nan 0.000 0.434 142 N N 7.295 126.096 118.700 0.168 0.000 2.405 142 N HA 0.203 4.943 4.740 -0.000 0.000 0.260 142 N C 0.036 175.632 175.510 0.145 0.000 1.152 142 N CA 0.259 53.364 53.050 0.092 0.000 0.948 142 N CB 0.826 39.359 38.487 0.077 0.000 1.111 142 N HN 0.608 nan 8.380 nan 0.000 0.485 143 M N 1.913 121.527 119.600 0.023 0.000 2.475 143 M HA 0.180 4.660 4.480 -0.000 0.000 0.261 143 M C -0.418 175.873 176.300 -0.016 0.000 1.177 143 M CA 0.047 55.395 55.300 0.080 0.000 0.979 143 M CB -0.259 32.273 32.600 -0.112 0.000 1.482 143 M HN 0.604 nan 8.290 nan 0.000 0.484 144 E N 0.484 120.639 120.200 -0.074 0.000 7.512 144 E HA -0.117 4.233 4.350 -0.000 0.000 0.210 144 E C -0.504 176.147 176.600 0.084 0.000 0.876 144 E CA 0.311 56.613 56.400 -0.164 0.000 1.670 144 E CB -0.215 29.200 29.700 -0.475 0.000 0.895 144 E HN 0.462 nan 8.360 nan 0.000 0.262 145 T N 1.182 115.779 114.554 0.071 0.000 3.212 145 T HA 0.356 4.706 4.350 -0.000 0.000 0.157 145 T C 1.610 176.357 174.700 0.079 0.000 0.908 145 T CA 0.338 62.502 62.100 0.107 0.000 0.954 145 T CB -0.271 68.614 68.868 0.028 0.000 1.709 145 T HN 0.617 nan 8.240 nan 0.000 0.335 146 I N 1.077 121.674 120.570 0.047 0.000 4.018 146 I HA 0.443 4.613 4.170 -0.000 0.000 0.337 146 I C 0.220 176.338 176.117 0.003 0.000 1.327 146 I CA -0.398 60.941 61.300 0.065 0.000 1.100 146 I CB 0.310 38.353 38.000 0.071 0.000 1.025 146 I HN 0.551 nan 8.210 nan 0.000 0.396 147 T N -2.323 112.242 114.554 0.017 0.000 2.883 147 T HA 0.437 4.787 4.350 -0.000 0.000 0.296 147 T C -0.893 173.867 174.700 0.100 0.000 1.117 147 T CA -0.484 61.622 62.100 0.010 0.000 1.006 147 T CB 2.192 71.111 68.868 0.086 0.000 1.191 147 T HN 0.178 nan 8.240 nan 0.000 0.508 148 H N 1.705 120.787 119.070 0.020 0.000 2.439 148 H HA 0.373 4.928 4.556 -0.000 0.000 0.228 148 H C -2.258 173.119 175.328 0.082 0.000 1.423 148 H CA -2.346 53.745 56.048 0.071 0.000 1.386 148 H CB 1.213 31.012 29.762 0.062 0.000 1.641 148 H HN 0.377 nan 8.280 nan 0.000 0.508 149 P HA -0.155 nan 4.420 nan 0.000 0.218 149 P C 1.311 178.806 177.300 0.325 0.000 1.148 149 P CA 0.890 64.082 63.100 0.154 0.000 0.822 149 P CB 0.306 31.901 31.700 -0.175 0.000 0.784 150 C N -0.745 118.814 119.300 0.432 0.000 2.440 150 C HA -0.071 4.388 4.460 -0.000 0.000 0.278 150 C C 3.002 178.022 174.990 0.050 0.000 1.295 150 C CA 1.019 60.199 59.018 0.270 0.000 1.738 150 C CB -1.856 26.070 27.740 0.310 0.000 1.987 150 C HN 0.231 nan 8.230 nan 0.000 0.492 151 Q N 1.244 120.965 119.800 -0.132 0.000 2.119 151 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 151 Q C 1.969 177.918 176.000 -0.084 0.000 0.972 151 Q CA 1.611 57.240 55.803 -0.290 0.000 0.847 151 Q CB -0.276 28.029 28.738 -0.722 0.000 0.903 151 Q HN 0.647 nan 8.270 nan 0.000 0.433 152 E N -0.241 119.948 120.200 -0.018 0.000 2.058 152 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 152 E C 1.929 178.555 176.600 0.043 0.000 0.997 152 E CA 1.472 57.887 56.400 0.025 0.000 0.801 152 E CB -0.234 29.488 29.700 0.037 0.000 0.746 152 E HN 0.381 nan 8.360 nan 0.000 0.450 153 L N 0.366 121.614 121.223 0.041 0.000 2.141 153 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 153 L C 2.577 179.448 176.870 0.002 0.000 1.094 153 L CA 0.712 55.560 54.840 0.014 0.000 0.763 153 L CB -0.489 41.567 42.059 -0.004 0.000 0.908 153 L HN 0.140 nan 8.230 nan 0.000 0.437 154 A N -0.339 122.483 122.820 0.003 0.000 1.898 154 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 154 A C 2.135 179.736 177.584 0.030 0.000 1.181 154 A CA 1.770 53.811 52.037 0.006 0.000 0.620 154 A CB -0.711 18.279 19.000 -0.016 0.000 0.819 154 A HN 0.473 nan 8.150 nan 0.000 0.442 155 H N 0.173 119.189 119.070 -0.089 0.000 2.293 155 H HA 0.047 4.602 4.556 -0.000 0.000 0.300 155 H C 2.194 177.469 175.328 -0.088 0.000 1.082 155 H CA 2.043 58.009 56.048 -0.136 0.000 1.308 155 H CB -0.419 29.178 29.762 -0.275 0.000 1.375 155 H HN 0.354 nan 8.280 nan 0.000 0.495 156 A N 0.600 123.340 122.820 -0.133 0.000 1.908 156 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 156 A C 2.456 179.985 177.584 -0.092 0.000 1.181 156 A CA 1.714 53.659 52.037 -0.154 0.000 0.627 156 A CB -1.052 17.908 19.000 -0.067 0.000 0.818 156 A HN 0.482 nan 8.150 nan 0.000 0.445 157 L N -0.252 120.944 121.223 -0.046 0.000 2.046 157 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 157 L C 2.669 179.530 176.870 -0.013 0.000 1.077 157 L CA 2.210 57.040 54.840 -0.015 0.000 0.747 157 L CB -0.810 41.253 42.059 0.007 0.000 0.896 157 L HN 0.348 nan 8.230 nan 0.000 0.432 158 A N -0.567 122.235 122.820 -0.031 0.000 1.933 158 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 158 A C 2.252 179.820 177.584 -0.027 0.000 1.175 158 A CA 1.974 53.997 52.037 -0.025 0.000 0.628 158 A CB -0.850 18.133 19.000 -0.029 0.000 0.814 158 A HN 0.515 nan 8.150 nan 0.000 0.444 159 L N -0.945 120.237 121.223 -0.067 0.000 2.027 159 L HA -0.250 4.090 4.340 -0.000 0.000 0.206 159 L C 2.886 179.869 176.870 0.190 0.000 1.074 159 L CA 1.622 56.493 54.840 0.052 0.000 0.745 159 L CB -0.742 41.326 42.059 0.015 0.000 0.898 159 L HN 0.488 nan 8.230 nan 0.000 0.433 160 Q N -0.042 119.820 119.800 0.104 0.000 2.124 160 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 160 Q C 2.036 178.088 176.000 0.087 0.000 0.977 160 Q CA 1.466 57.336 55.803 0.112 0.000 0.850 160 Q CB -0.097 28.669 28.738 0.046 0.000 0.901 160 Q HN 0.570 nan 8.270 nan 0.000 0.429 161 E N -0.288 119.941 120.200 0.049 0.000 2.107 161 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 161 E C 1.824 178.428 176.600 0.007 0.000 0.982 161 E CA 0.873 57.286 56.400 0.023 0.000 0.809 161 E CB -0.066 29.643 29.700 0.014 0.000 0.756 161 E HN 0.389 nan 8.360 nan 0.000 0.459 162 H N 0.104 119.102 119.070 -0.118 0.000 2.321 162 H HA -0.105 4.450 4.556 -0.000 0.000 0.300 162 H C 1.315 176.459 175.328 -0.307 0.000 1.087 162 H CA 1.637 57.521 56.048 -0.274 0.000 1.319 162 H CB -0.216 29.256 29.762 -0.482 0.000 1.379 162 H HN 0.084 nan 8.280 nan 0.000 0.501 163 F N -0.236 119.639 119.950 -0.125 0.000 2.811 163 F HA 0.194 4.721 4.527 -0.000 0.000 0.301 163 F C 1.832 177.568 175.800 -0.107 0.000 1.151 163 F CA 0.434 58.335 58.000 -0.165 0.000 1.412 163 F CB 0.200 39.175 39.000 -0.042 0.000 1.113 163 F HN 0.426 nan 8.300 nan 0.000 0.579 164 G N 1.501 110.330 108.800 0.048 0.000 2.273 164 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.280 164 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.280 164 G C 0.106 175.033 174.900 0.045 0.000 1.047 164 G CA 0.657 45.773 45.100 0.026 0.000 0.869 164 G HN 0.504 nan 8.290 nan 0.000 0.502 165 T N -2.021 112.575 114.554 0.069 0.000 3.087 165 T HA 0.576 4.926 4.350 -0.000 0.000 0.351 165 T C -2.224 172.502 174.700 0.043 0.000 1.520 165 T CA -0.133 61.994 62.100 0.044 0.000 1.111 165 T CB 1.655 70.543 68.868 0.034 0.000 1.353 165 T HN -0.133 nan 8.240 nan 0.000 0.481 166 P HA 0.142 nan 4.420 nan 0.000 0.225 166 P C -0.191 177.110 177.300 0.001 0.000 1.156 166 P CA 0.406 63.513 63.100 0.012 0.000 0.787 166 P CB 0.110 31.811 31.700 0.003 0.000 0.802 167 D N -0.039 120.357 120.400 -0.006 0.000 2.365 167 D HA 0.096 4.736 4.640 -0.000 0.000 0.237 167 D C 0.610 176.880 176.300 -0.050 0.000 1.190 167 D CA -0.010 53.975 54.000 -0.025 0.000 0.867 167 D CB 0.001 40.786 40.800 -0.024 0.000 1.050 167 D HN -0.033 nan 8.370 nan 0.000 0.491 168 L N 2.962 124.148 121.223 -0.062 0.000 2.628 168 L HA 0.258 4.598 4.340 -0.000 0.000 0.229 168 L C 1.206 178.006 176.870 -0.117 0.000 1.137 168 L CA -0.308 54.463 54.840 -0.114 0.000 0.909 168 L CB -0.185 41.827 42.059 -0.079 0.000 1.137 168 L HN 0.184 nan 8.230 nan 0.000 0.470 169 R N 0.442 120.894 120.500 -0.080 0.000 2.640 169 R HA 0.194 4.534 4.340 -0.000 0.000 0.270 169 R C 1.299 177.552 176.300 -0.077 0.000 1.024 169 R CA 0.995 57.057 56.100 -0.063 0.000 1.085 169 R CB 0.203 30.478 30.300 -0.043 0.000 0.963 169 R HN 0.302 nan 8.270 nan 0.000 0.426 170 G N 1.560 110.325 108.800 -0.057 0.000 2.358 170 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.224 170 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.224 170 G C -0.246 174.615 174.900 -0.065 0.000 1.073 170 G CA -0.077 44.990 45.100 -0.055 0.000 0.635 170 G HN 0.430 nan 8.290 nan 0.000 0.509 171 K N 1.341 121.673 120.400 -0.114 0.000 2.382 171 K HA 0.455 4.775 4.320 -0.000 0.000 0.275 171 K C 0.489 177.088 176.600 -0.003 0.000 1.009 171 K CA 0.072 56.287 56.287 -0.120 0.000 0.970 171 K CB 0.873 33.207 32.500 -0.276 0.000 0.934 171 K HN 0.416 nan 8.250 nan 0.000 0.479 172 K N 3.264 123.684 120.400 0.035 0.000 2.285 172 K HA 0.089 4.409 4.320 -0.000 0.000 0.286 172 K C -1.257 175.425 176.600 0.138 0.000 1.072 172 K CA -0.401 55.935 56.287 0.081 0.000 0.913 172 K CB 0.260 32.797 32.500 0.063 0.000 1.067 172 K HN 0.547 nan 8.250 nan 0.000 0.479 173 Y N 4.223 124.543 120.300 0.033 0.000 2.331 173 Y HA 0.327 4.877 4.550 -0.000 0.000 0.338 173 Y C -1.112 174.823 175.900 0.058 0.000 0.976 173 Y CA -0.757 57.379 58.100 0.059 0.000 1.137 173 Y CB 1.193 39.689 38.460 0.060 0.000 1.172 173 Y HN 0.230 nan 8.280 nan 0.000 0.478 174 V N 8.305 128.091 119.914 -0.213 0.000 2.334 174 V HA 0.203 4.323 4.120 -0.000 0.000 0.281 174 V C -0.781 175.223 176.094 -0.151 0.000 1.016 174 V CA -0.792 61.430 62.300 -0.129 0.000 0.832 174 V CB 1.127 32.798 31.823 -0.253 0.000 0.999 174 V HN 0.602 nan 8.190 nan 0.000 0.439 175 L N 5.754 127.061 121.223 0.140 0.000 2.270 175 L HA 0.592 4.932 4.340 -0.000 0.000 0.286 175 L C 0.187 177.223 176.870 0.275 0.000 1.059 175 L CA 0.716 55.718 54.840 0.270 0.000 0.839 175 L CB 1.130 43.448 42.059 0.431 0.000 1.221 175 L HN 0.691 nan 8.230 nan 0.000 0.431 176 T N 4.343 119.045 114.554 0.246 0.000 2.859 176 T HA 0.332 4.682 4.350 -0.000 0.000 0.281 176 T C -0.754 174.196 174.700 0.417 0.000 1.005 176 T CA -0.457 61.847 62.100 0.340 0.000 1.025 176 T CB 0.333 69.363 68.868 0.270 0.000 0.977 176 T HN 0.599 nan 8.240 nan 0.000 0.458 177 W N 4.764 126.182 121.300 0.196 0.000 2.150 177 W HA 0.499 5.159 4.660 -0.000 0.000 0.341 177 W C 0.049 176.552 176.519 -0.027 0.000 1.276 177 W CA 0.135 57.365 57.345 -0.190 0.000 1.238 177 W CB 0.595 29.572 29.460 -0.805 0.000 1.128 177 W HN 0.830 nan 8.180 nan 0.000 0.581 178 T N 2.255 116.251 114.554 -0.929 0.000 2.864 178 T HA 0.303 4.653 4.350 -0.000 0.000 0.299 178 T C -1.190 172.600 174.700 -1.516 0.000 1.166 178 T CA -0.840 60.823 62.100 -0.729 0.000 1.007 178 T CB 1.307 70.026 68.868 -0.249 0.000 1.219 178 T HN 0.470 nan 8.240 nan 0.000 0.506 179 Y N 1.512 121.274 120.300 -0.897 0.000 2.314 179 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 179 Y C 0.154 175.844 175.900 -0.350 0.000 1.266 179 Y CA 0.069 57.779 58.100 -0.649 0.000 1.391 179 Y CB 0.568 38.911 38.460 -0.194 0.000 1.306 179 Y HN 0.967 nan 8.280 nan 0.000 0.558 180 H N 6.167 124.375 119.070 -1.435 0.000 3.151 180 H HA 0.198 4.753 4.556 -0.000 0.000 0.333 180 H C -2.496 172.146 175.328 -1.143 0.000 1.093 180 H CA -1.634 53.796 56.048 -1.030 0.000 1.342 180 H CB 2.602 32.020 29.762 -0.573 0.000 1.983 180 H HN 0.444 nan 8.280 nan 0.000 0.503 181 P HA -0.084 nan 4.420 nan 0.000 0.227 181 P C -0.430 176.840 177.300 -0.051 0.000 1.145 181 P CA 0.979 63.916 63.100 -0.273 0.000 0.769 181 P CB 0.646 32.231 31.700 -0.193 0.000 0.769 182 K N -0.067 120.415 120.400 0.138 0.000 2.477 182 K HA 0.430 4.750 4.320 -0.000 0.000 0.255 182 K C -2.880 173.488 176.600 -0.386 0.000 0.952 182 K CA -2.555 53.643 56.287 -0.147 0.000 0.826 182 K CB 2.431 34.819 32.500 -0.186 0.000 1.331 182 K HN -0.179 nan 8.250 nan 0.000 0.437 183 P HA 0.197 nan 4.420 nan 0.000 0.281 183 P C -0.864 176.004 177.300 -0.719 0.000 1.252 183 P CA -0.126 62.584 63.100 -0.650 0.000 0.778 183 P CB 0.739 31.692 31.700 -1.244 0.000 0.895 184 L N 2.111 123.109 121.223 -0.375 0.000 2.298 184 L HA 0.477 4.817 4.340 -0.000 0.000 0.268 184 L C 0.980 177.972 176.870 0.203 0.000 1.010 184 L CA -1.258 53.447 54.840 -0.225 0.000 0.812 184 L CB 0.760 42.655 42.059 -0.273 0.000 1.331 184 L HN 0.314 nan 8.230 nan 0.000 0.450 185 N N 0.156 119.015 118.700 0.266 0.000 2.441 185 N HA -0.029 4.710 4.740 -0.000 0.000 0.251 185 N C 0.667 176.251 175.510 0.123 0.000 1.242 185 N CA 0.431 53.620 53.050 0.231 0.000 0.898 185 N CB 1.079 39.548 38.487 -0.029 0.000 1.100 185 N HN 0.702 nan 8.380 nan 0.000 0.443 186 T N 0.014 114.590 114.554 0.036 0.000 3.107 186 T HA 0.229 4.579 4.350 -0.000 0.000 0.249 186 T C 1.676 176.247 174.700 -0.215 0.000 1.096 186 T CA 0.344 62.340 62.100 -0.173 0.000 1.012 186 T CB -0.188 68.438 68.868 -0.404 0.000 0.977 186 T HN 0.468 nan 8.240 nan 0.000 0.527 187 A N 2.001 124.754 122.820 -0.112 0.000 1.894 187 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 187 A C 2.489 180.016 177.584 -0.094 0.000 1.237 187 A CA 2.430 54.403 52.037 -0.107 0.000 0.660 187 A CB -1.452 17.514 19.000 -0.056 0.000 0.835 187 A HN 0.437 nan 8.150 nan 0.000 0.461 188 V N -0.477 119.415 119.914 -0.037 0.000 2.407 188 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 188 V C 3.015 179.079 176.094 -0.049 0.000 1.055 188 V CA 2.072 64.371 62.300 -0.001 0.000 1.049 188 V CB -1.314 30.492 31.823 -0.027 0.000 0.662 188 V HN 0.704 nan 8.190 nan 0.000 0.455 189 A N 0.583 123.311 122.820 -0.152 0.000 1.873 189 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 189 A C 2.082 179.512 177.584 -0.258 0.000 1.186 189 A CA 1.878 53.773 52.037 -0.237 0.000 0.616 189 A CB -0.652 17.945 19.000 -0.671 0.000 0.823 189 A HN 0.591 nan 8.150 nan 0.000 0.442 190 N N 0.417 118.885 118.700 -0.386 0.000 2.104 190 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 190 N C 1.945 177.293 175.510 -0.271 0.000 1.024 190 N CA 1.653 54.386 53.050 -0.528 0.000 0.853 190 N CB -0.575 37.208 38.487 -1.174 0.000 1.008 190 N HN 0.417 nan 8.380 nan 0.000 0.424 191 S N 0.586 116.189 115.700 -0.161 0.000 2.368 191 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 191 S C 2.075 176.674 174.600 -0.003 0.000 1.029 191 S CA 0.934 59.119 58.200 -0.025 0.000 0.988 191 S CB -0.207 63.005 63.200 0.021 0.000 0.838 191 S HN 0.499 nan 8.310 nan 0.000 0.462 192 A N 1.162 123.986 122.820 0.007 0.000 1.877 192 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 192 A C 2.103 179.683 177.584 -0.007 0.000 1.186 192 A CA 1.385 53.438 52.037 0.026 0.000 0.620 192 A CB -0.760 18.382 19.000 0.236 0.000 0.822 192 A HN 0.434 nan 8.150 nan 0.000 0.443 193 L N -0.279 120.958 121.223 0.024 0.000 2.046 193 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 193 L C 2.553 179.443 176.870 0.033 0.000 1.077 193 L CA 2.666 57.524 54.840 0.030 0.000 0.747 193 L CB -0.780 41.308 42.059 0.049 0.000 0.896 193 L HN 0.399 nan 8.230 nan 0.000 0.432 194 T N -0.520 114.085 114.554 0.084 0.000 2.674 194 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 194 T C 1.821 176.543 174.700 0.037 0.000 1.039 194 T CA 1.854 64.043 62.100 0.148 0.000 1.150 194 T CB -0.306 68.723 68.868 0.269 0.000 0.864 194 T HN 0.256 nan 8.240 nan 0.000 0.427 195 I N 1.300 121.863 120.570 -0.012 0.000 2.353 195 I HA 0.093 4.263 4.170 -0.000 0.000 0.248 195 I C 2.460 178.499 176.117 -0.130 0.000 1.119 195 I CA 0.560 61.829 61.300 -0.051 0.000 1.417 195 I CB -0.635 37.349 38.000 -0.027 0.000 1.078 195 I HN 0.173 nan 8.210 nan 0.000 0.421 196 A N -0.448 122.219 122.820 -0.254 0.000 1.933 196 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 196 A C 2.398 179.832 177.584 -0.250 0.000 1.175 196 A CA 2.477 54.233 52.037 -0.469 0.000 0.628 196 A CB -1.448 16.912 19.000 -1.067 0.000 0.814 196 A HN 0.545 nan 8.150 nan 0.000 0.444 197 T N -2.712 111.759 114.554 -0.138 0.000 2.851 197 T HA -0.084 4.266 4.350 -0.000 0.000 0.262 197 T C 1.955 176.631 174.700 -0.041 0.000 1.043 197 T CA 1.262 63.328 62.100 -0.057 0.000 1.140 197 T CB -0.265 68.605 68.868 0.003 0.000 0.872 197 T HN 0.304 nan 8.240 nan 0.000 0.446 198 R N 0.641 121.119 120.500 -0.038 0.000 2.159 198 R HA 0.157 4.497 4.340 -0.000 0.000 0.237 198 R C 2.106 178.383 176.300 -0.037 0.000 1.131 198 R CA 1.123 57.205 56.100 -0.030 0.000 0.982 198 R CB -0.706 29.577 30.300 -0.029 0.000 0.868 198 R HN 0.325 nan 8.270 nan 0.000 0.453 199 M N -0.799 118.765 119.600 -0.060 0.000 2.618 199 M HA 0.231 4.711 4.480 -0.000 0.000 0.240 199 M C 0.767 177.034 176.300 -0.055 0.000 1.123 199 M CA 0.994 56.258 55.300 -0.060 0.000 1.060 199 M CB -0.279 32.271 32.600 -0.084 0.000 1.535 199 M HN 0.419 nan 8.290 nan 0.000 0.507 200 G N 1.602 110.372 108.800 -0.049 0.000 2.176 200 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.252 200 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.252 200 G C 0.173 175.050 174.900 -0.039 0.000 1.024 200 G CA 0.179 45.257 45.100 -0.036 0.000 0.755 200 G HN 0.411 nan 8.290 nan 0.000 0.507 201 M N -0.072 119.497 119.600 -0.052 0.000 2.267 201 M HA 0.331 4.810 4.480 -0.000 0.000 0.303 201 M C -0.198 176.105 176.300 0.006 0.000 1.164 201 M CA -0.465 54.819 55.300 -0.027 0.000 1.060 201 M CB 0.499 33.085 32.600 -0.023 0.000 1.455 201 M HN -0.044 nan 8.290 nan 0.000 0.483 202 D N 1.944 122.368 120.400 0.040 0.000 2.441 202 D HA 0.266 4.906 4.640 -0.000 0.000 0.221 202 D C -0.838 175.525 176.300 0.105 0.000 1.156 202 D CA 0.007 54.040 54.000 0.056 0.000 0.896 202 D CB 0.553 41.381 40.800 0.047 0.000 1.028 202 D HN 0.126 nan 8.370 nan 0.000 0.509 203 V N 2.432 122.406 119.914 0.101 0.000 2.465 203 V HA 0.275 4.394 4.120 -0.000 0.000 0.279 203 V C 0.736 176.917 176.094 0.146 0.000 1.045 203 V CA -0.135 62.262 62.300 0.162 0.000 0.938 203 V CB 1.708 33.593 31.823 0.103 0.000 0.986 203 V HN 0.392 nan 8.190 nan 0.000 0.467 204 T N 5.985 120.645 114.554 0.177 0.000 2.815 204 T HA 0.381 4.731 4.350 -0.000 0.000 0.289 204 T C -0.539 174.256 174.700 0.157 0.000 1.000 204 T CA -0.265 61.912 62.100 0.128 0.000 0.958 204 T CB 1.054 69.975 68.868 0.088 0.000 0.944 204 T HN 0.445 nan 8.240 nan 0.000 0.442 205 L N 5.800 127.110 121.223 0.146 0.000 2.334 205 L HA 0.478 4.817 4.340 -0.000 0.000 0.286 205 L C -0.537 176.441 176.870 0.181 0.000 1.108 205 L CA -0.248 54.707 54.840 0.191 0.000 0.875 205 L CB -0.196 41.966 42.059 0.172 0.000 1.246 205 L HN 0.599 nan 8.230 nan 0.000 0.439 206 L N 6.370 127.733 121.223 0.233 0.000 2.260 206 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 206 L C -0.670 176.433 176.870 0.388 0.000 1.057 206 L CA -0.404 54.595 54.840 0.265 0.000 0.811 206 L CB 0.412 42.626 42.059 0.258 0.000 1.184 206 L HN 0.940 nan 8.230 nan 0.000 0.429 207 C N 2.959 122.443 119.300 0.307 0.000 3.173 207 C HA 0.554 5.014 4.460 -0.000 0.000 0.310 207 C C -1.529 173.426 174.990 -0.059 0.000 1.306 207 C CA -1.394 57.656 59.018 0.054 0.000 1.426 207 C CB 1.581 29.382 27.740 0.101 0.000 1.800 207 C HN 0.588 nan 8.230 nan 0.000 0.470 208 P HA -0.058 nan 4.420 nan 0.000 0.213 208 P C 0.531 177.534 177.300 -0.495 0.000 1.170 208 P CA 2.936 65.446 63.100 -0.984 0.000 0.902 208 P CB -0.100 30.202 31.700 -2.330 0.000 0.789 209 T N -7.151 107.112 114.554 -0.486 0.000 2.887 209 T HA 0.467 4.817 4.350 -0.000 0.000 0.292 209 T C -2.549 172.056 174.700 -0.157 0.000 1.087 209 T CA -2.128 59.720 62.100 -0.420 0.000 1.009 209 T CB 1.600 70.327 68.868 -0.234 0.000 1.203 209 T HN -0.269 nan 8.240 nan 0.000 0.518 210 P HA 0.007 nan 4.420 nan 0.000 0.226 210 P C 0.531 177.886 177.300 0.091 0.000 1.146 210 P CA 0.807 63.960 63.100 0.088 0.000 0.773 210 P CB -0.039 31.690 31.700 0.049 0.000 0.772 211 D N -2.382 118.043 120.400 0.041 0.000 2.312 211 D HA -0.095 4.545 4.640 -0.000 0.000 0.211 211 D C 0.895 177.130 176.300 -0.108 0.000 0.964 211 D CA 1.030 55.030 54.000 -0.001 0.000 0.877 211 D CB -0.507 40.299 40.800 0.011 0.000 0.924 211 D HN 0.312 nan 8.370 nan 0.000 0.515 212 Y N 0.245 120.535 120.300 -0.016 0.000 2.493 212 Y HA 0.268 4.818 4.550 -0.000 0.000 0.275 212 Y C 0.842 176.968 175.900 0.377 0.000 1.183 212 Y CA -0.393 57.752 58.100 0.076 0.000 1.258 212 Y CB 0.023 38.229 38.460 -0.423 0.000 1.108 212 Y HN -0.157 nan 8.280 nan 0.000 0.521 213 I N 1.290 122.054 120.570 0.324 0.000 2.634 213 I HA -0.022 4.148 4.170 -0.000 0.000 0.284 213 I C 0.230 176.449 176.117 0.170 0.000 1.124 213 I CA -0.123 61.337 61.300 0.265 0.000 1.417 213 I CB 0.652 38.760 38.000 0.180 0.000 1.396 213 I HN -0.022 nan 8.210 nan 0.000 0.571 214 L N 3.844 125.112 121.223 0.077 0.000 2.472 214 L HA 0.114 4.454 4.340 -0.000 0.000 0.260 214 L C 0.811 177.696 176.870 0.026 0.000 1.209 214 L CA -0.316 54.500 54.840 -0.040 0.000 0.817 214 L CB 0.023 42.016 42.059 -0.110 0.000 1.106 214 L HN 0.600 nan 8.230 nan 0.000 0.479 215 D N 0.784 121.226 120.400 0.070 0.000 2.506 215 D HA -0.090 4.549 4.640 -0.000 0.000 0.234 215 D C 0.912 177.187 176.300 -0.043 0.000 1.143 215 D CA 0.293 54.342 54.000 0.081 0.000 0.871 215 D CB 0.923 41.873 40.800 0.250 0.000 1.190 215 D HN 0.545 nan 8.370 nan 0.000 0.459 216 E N 2.765 122.916 120.200 -0.082 0.000 2.130 216 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 216 E C 2.001 178.442 176.600 -0.266 0.000 0.998 216 E CA 0.742 57.070 56.400 -0.120 0.000 0.806 216 E CB 0.054 29.699 29.700 -0.093 0.000 0.738 216 E HN 0.480 nan 8.360 nan 0.000 0.459 217 R N 0.527 120.738 120.500 -0.482 0.000 2.113 217 R HA -0.230 4.110 4.340 -0.000 0.000 0.244 217 R C 1.814 177.441 176.300 -1.122 0.000 1.142 217 R CA 1.882 57.462 56.100 -0.866 0.000 0.953 217 R CB -0.263 29.295 30.300 -1.236 0.000 0.860 217 R HN 0.309 nan 8.270 nan 0.000 0.438 218 Y N -0.771 119.220 120.300 -0.515 0.000 2.365 218 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 218 Y C 2.435 178.270 175.900 -0.109 0.000 1.119 218 Y CA 0.113 57.984 58.100 -0.382 0.000 1.203 218 Y CB -0.006 38.292 38.460 -0.269 0.000 1.026 218 Y HN -0.008 nan 8.280 nan 0.000 0.549 219 M N 0.047 119.649 119.600 0.003 0.000 2.159 219 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 219 M C 0.991 177.321 176.300 0.050 0.000 1.063 219 M CA 1.513 56.839 55.300 0.043 0.000 1.110 219 M CB -0.903 31.712 32.600 0.024 0.000 1.374 219 M HN 0.250 nan 8.290 nan 0.000 0.411 220 D N -0.940 119.460 120.400 -0.000 0.000 2.149 220 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 220 D C 1.789 178.207 176.300 0.198 0.000 0.972 220 D CA 0.783 54.817 54.000 0.056 0.000 0.835 220 D CB -0.091 40.711 40.800 0.002 0.000 0.966 220 D HN 0.278 nan 8.370 nan 0.000 0.476 221 W N 1.616 122.921 121.300 0.008 0.000 2.358 221 W HA 0.019 4.679 4.660 -0.000 0.000 0.303 221 W C 2.489 179.027 176.519 0.032 0.000 1.208 221 W CA 0.884 58.245 57.345 0.027 0.000 1.274 221 W CB -1.230 28.272 29.460 0.069 0.000 1.138 221 W HN -0.031 nan 8.180 nan 0.000 0.515 222 A N 0.326 123.319 122.820 0.288 0.000 1.908 222 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 222 A C 2.225 179.876 177.584 0.112 0.000 1.181 222 A CA 2.958 55.095 52.037 0.166 0.000 0.627 222 A CB -1.208 17.872 19.000 0.133 0.000 0.818 222 A HN 0.149 nan 8.150 nan 0.000 0.445 223 A N -0.714 122.171 122.820 0.107 0.000 1.877 223 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 223 A C 2.128 179.754 177.584 0.068 0.000 1.186 223 A CA 1.753 53.835 52.037 0.075 0.000 0.620 223 A CB -0.672 18.368 19.000 0.066 0.000 0.822 223 A HN 0.651 nan 8.150 nan 0.000 0.443 224 Q N -0.416 119.436 119.800 0.087 0.000 2.124 224 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 224 Q C 1.897 177.923 176.000 0.042 0.000 0.977 224 Q CA 1.501 57.341 55.803 0.063 0.000 0.850 224 Q CB -0.245 28.538 28.738 0.074 0.000 0.901 224 Q HN 0.638 nan 8.270 nan 0.000 0.429 225 N N -0.025 118.707 118.700 0.053 0.000 2.084 225 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 225 N C 1.826 177.348 175.510 0.020 0.000 1.030 225 N CA 0.970 54.037 53.050 0.028 0.000 0.849 225 N CB -0.480 38.029 38.487 0.037 0.000 1.012 225 N HN 0.022 nan 8.380 nan 0.000 0.423 226 V N 1.557 121.488 119.914 0.029 0.000 2.255 226 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 226 V C 2.354 178.458 176.094 0.017 0.000 1.051 226 V CA 1.926 64.239 62.300 0.021 0.000 1.018 226 V CB -1.081 30.759 31.823 0.029 0.000 0.641 226 V HN 0.333 nan 8.190 nan 0.000 0.445 227 A N -0.661 122.171 122.820 0.021 0.000 1.986 227 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 227 A C 2.078 179.668 177.584 0.010 0.000 1.171 227 A CA 2.205 54.252 52.037 0.017 0.000 0.640 227 A CB -0.421 18.591 19.000 0.020 0.000 0.811 227 A HN 0.701 nan 8.150 nan 0.000 0.451 228 E N -1.213 118.992 120.200 0.008 0.000 2.452 228 E HA 0.083 4.433 4.350 -0.000 0.000 0.197 228 E C 1.616 178.215 176.600 -0.001 0.000 1.022 228 E CA 0.549 56.950 56.400 0.002 0.000 0.890 228 E CB 0.334 30.033 29.700 -0.001 0.000 0.918 228 E HN 0.519 nan 8.360 nan 0.000 0.496 229 S N -0.977 114.723 115.700 -0.001 0.000 2.497 229 S HA 0.165 4.635 4.470 -0.000 0.000 0.221 229 S C 1.434 176.030 174.600 -0.007 0.000 1.037 229 S CA 0.549 58.745 58.200 -0.007 0.000 0.920 229 S CB 1.025 64.218 63.200 -0.012 0.000 0.800 229 S HN 0.438 nan 8.310 nan 0.000 0.505 230 G N 1.045 109.843 108.800 -0.002 0.000 2.176 230 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.232 230 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.232 230 G C 0.442 175.341 174.900 -0.001 0.000 0.986 230 G CA -0.014 45.085 45.100 -0.002 0.000 0.643 230 G HN 0.764 nan 8.290 nan 0.000 0.522 231 G N -0.153 108.647 108.800 -0.001 0.000 2.666 231 G HA2 0.802 4.762 3.960 -0.000 0.000 0.207 231 G HA3 0.802 4.762 3.960 -0.000 0.000 0.207 231 G C 0.361 175.268 174.900 0.013 0.000 1.481 231 G CA 0.972 46.072 45.100 0.001 0.000 1.071 231 G HN 1.874 nan 8.290 nan 0.000 0.572 232 S N -2.128 113.584 115.700 0.021 0.000 2.565 232 S HA 0.602 5.072 4.470 -0.000 0.000 0.269 232 S C -1.651 172.974 174.600 0.041 0.000 1.153 232 S CA -0.713 57.505 58.200 0.030 0.000 0.835 232 S CB 1.856 65.075 63.200 0.032 0.000 1.122 232 S HN 1.019 nan 8.310 nan 0.000 0.462 233 L N 1.215 122.466 121.223 0.046 0.000 2.386 233 L HA 0.784 5.124 4.340 -0.000 0.000 0.271 233 L C -0.888 176.016 176.870 0.056 0.000 0.993 233 L CA -0.053 54.821 54.840 0.056 0.000 0.819 233 L CB 1.839 43.933 42.059 0.057 0.000 1.294 233 L HN 1.025 nan 8.230 nan 0.000 0.414 234 Q N 3.395 123.232 119.800 0.063 0.000 2.320 234 Q HA 0.607 4.947 4.340 -0.000 0.000 0.272 234 Q C -2.163 173.865 176.000 0.047 0.000 1.023 234 Q CA -0.724 55.110 55.803 0.051 0.000 0.855 234 Q CB 2.504 31.271 28.738 0.049 0.000 1.367 234 Q HN 0.538 nan 8.270 nan 0.000 0.406 235 V N 2.263 122.189 119.914 0.019 0.000 2.435 235 V HA 0.656 4.776 4.120 -0.000 0.000 0.290 235 V C -0.316 175.702 176.094 -0.127 0.000 1.030 235 V CA -0.320 61.962 62.300 -0.029 0.000 0.881 235 V CB 1.498 33.309 31.823 -0.021 0.000 0.983 235 V HN 0.740 nan 8.190 nan 0.000 0.445 236 S N 2.118 117.704 115.700 -0.189 0.000 2.599 236 S HA 0.619 5.089 4.470 -0.000 0.000 0.287 236 S C -0.263 174.136 174.600 -0.333 0.000 1.105 236 S CA -0.569 57.509 58.200 -0.203 0.000 0.899 236 S CB 1.469 64.666 63.200 -0.004 0.000 1.100 236 S HN 0.821 nan 8.310 nan 0.000 0.482 237 H N 0.998 120.167 119.070 0.166 0.000 3.398 237 H HA 0.291 4.847 4.556 -0.000 0.000 0.260 237 H C -0.978 174.490 175.328 0.233 0.000 1.189 237 H CA -0.183 55.988 56.048 0.204 0.000 1.145 237 H CB 0.357 30.206 29.762 0.144 0.000 1.599 237 H HN 0.586 nan 8.280 nan 0.000 0.615 238 D N 0.812 121.354 120.400 0.237 0.000 2.349 238 D HA 0.229 4.868 4.640 -0.000 0.000 0.232 238 D C 1.266 177.639 176.300 0.122 0.000 1.071 238 D CA -0.367 53.734 54.000 0.170 0.000 0.832 238 D CB 0.891 41.769 40.800 0.130 0.000 1.086 238 D HN -0.056 nan 8.370 nan 0.000 0.504 239 I N 2.468 123.063 120.570 0.041 0.000 2.069 239 I HA -0.285 3.884 4.170 -0.000 0.000 0.237 239 I C 1.313 177.509 176.117 0.132 0.000 1.053 239 I CA 1.281 62.586 61.300 0.009 0.000 1.311 239 I CB -0.171 37.698 38.000 -0.219 0.000 1.030 239 I HN 0.478 nan 8.210 nan 0.000 0.398 240 D N 0.727 121.154 120.400 0.045 0.000 2.133 240 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 240 D C 2.320 178.682 176.300 0.103 0.000 0.997 240 D CA 1.852 55.885 54.000 0.055 0.000 0.840 240 D CB -0.227 40.580 40.800 0.012 0.000 0.947 240 D HN 0.400 nan 8.370 nan 0.000 0.452 241 S N 0.035 115.792 115.700 0.094 0.000 2.402 241 S HA -0.017 4.453 4.470 -0.000 0.000 0.229 241 S C 2.057 176.718 174.600 0.102 0.000 1.021 241 S CA 0.813 59.065 58.200 0.088 0.000 0.974 241 S CB -0.322 62.923 63.200 0.076 0.000 0.800 241 S HN 0.282 nan 8.310 nan 0.000 0.484 242 A N 1.160 124.056 122.820 0.127 0.000 1.840 242 A HA 0.106 4.426 4.320 -0.000 0.000 0.214 242 A C 2.009 179.644 177.584 0.084 0.000 1.198 242 A CA 1.213 53.308 52.037 0.096 0.000 0.608 242 A CB -1.346 17.710 19.000 0.093 0.000 0.839 242 A HN 0.512 nan 8.150 nan 0.000 0.443 243 Y N 0.468 120.787 120.300 0.032 0.000 2.256 243 Y HA 0.044 4.593 4.550 -0.000 0.000 0.288 243 Y C 1.817 177.738 175.900 0.035 0.000 1.155 243 Y CA 0.194 58.312 58.100 0.031 0.000 1.203 243 Y CB -0.680 37.784 38.460 0.007 0.000 0.980 243 Y HN 0.304 nan 8.280 nan 0.000 0.530 244 A N 0.533 123.461 122.820 0.179 0.000 2.563 244 A HA 0.313 4.633 4.320 -0.000 0.000 0.256 244 A C 1.668 179.307 177.584 0.092 0.000 1.056 244 A CA 0.784 52.891 52.037 0.115 0.000 0.775 244 A CB -1.103 17.949 19.000 0.087 0.000 0.973 244 A HN 0.949 nan 8.150 nan 0.000 0.516 245 G N 1.246 110.099 108.800 0.088 0.000 2.187 245 G HA2 0.094 4.054 3.960 -0.000 0.000 0.261 245 G HA3 0.094 4.054 3.960 -0.000 0.000 0.261 245 G C 0.592 175.539 174.900 0.080 0.000 1.000 245 G CA 0.655 45.801 45.100 0.077 0.000 0.718 245 G HN 2.235 nan 8.290 nan 0.000 0.519 246 A N -0.423 122.448 122.820 0.085 0.000 2.425 246 A HA 0.566 4.886 4.320 -0.000 0.000 0.249 246 A C 1.113 178.761 177.584 0.107 0.000 1.084 246 A CA 0.615 52.694 52.037 0.070 0.000 0.781 246 A CB 0.409 19.418 19.000 0.014 0.000 1.019 246 A HN 0.223 nan 8.150 nan 0.000 0.490 247 D N 0.147 120.621 120.400 0.124 0.000 2.338 247 D HA 0.169 4.809 4.640 -0.000 0.000 0.208 247 D C -0.210 176.259 176.300 0.282 0.000 0.997 247 D CA 1.073 55.211 54.000 0.229 0.000 0.880 247 D CB 0.621 41.529 40.800 0.180 0.000 0.980 247 D HN 0.243 nan 8.370 nan 0.000 0.509 248 V N 1.138 121.135 119.914 0.138 0.000 2.808 248 V HA 0.338 4.458 4.120 -0.000 0.000 0.308 248 V C -0.510 175.497 176.094 -0.146 0.000 1.099 248 V CA -0.845 61.481 62.300 0.043 0.000 0.920 248 V CB 3.033 34.897 31.823 0.068 0.000 1.014 248 V HN -0.286 nan 8.190 nan 0.000 0.425 249 V N 4.297 124.178 119.914 -0.055 0.000 2.443 249 V HA 0.436 4.556 4.120 -0.000 0.000 0.293 249 V C -1.293 174.855 176.094 0.091 0.000 1.021 249 V CA -0.600 61.679 62.300 -0.036 0.000 0.848 249 V CB 1.640 33.537 31.823 0.123 0.000 0.998 249 V HN 0.836 nan 8.190 nan 0.000 0.424 250 Y N 3.875 124.053 120.300 -0.203 0.000 2.328 250 Y HA 0.748 5.297 4.550 -0.000 0.000 0.333 250 Y C 0.309 176.218 175.900 0.015 0.000 0.958 250 Y CA -0.614 57.397 58.100 -0.148 0.000 1.167 250 Y CB 1.417 39.782 38.460 -0.158 0.000 1.151 250 Y HN 0.736 nan 8.280 nan 0.000 0.470 251 A N 5.272 128.020 122.820 -0.120 0.000 2.306 251 A HA 0.827 5.147 4.320 -0.000 0.000 0.330 251 A C -1.220 176.267 177.584 -0.162 0.000 1.146 251 A CA -0.611 51.456 52.037 0.051 0.000 0.827 251 A CB 1.415 20.631 19.000 0.360 0.000 1.178 251 A HN 0.625 nan 8.150 nan 0.000 0.490 252 K N 0.118 120.519 120.400 0.001 0.000 2.583 252 K HA 0.455 4.775 4.320 -0.000 0.000 0.260 252 K C -1.139 175.476 176.600 0.025 0.000 0.931 252 K CA -0.006 56.275 56.287 -0.010 0.000 0.849 252 K CB 1.711 34.192 32.500 -0.033 0.000 1.347 252 K HN 0.762 nan 8.250 nan 0.000 0.425 253 S N 3.051 118.683 115.700 -0.114 0.000 2.565 253 S HA 0.917 5.386 4.470 -0.000 0.000 0.290 253 S C -1.612 173.015 174.600 0.045 0.000 1.150 253 S CA -0.363 57.553 58.200 -0.473 0.000 1.058 253 S CB 0.280 63.146 63.200 -0.556 0.000 1.032 253 S HN 0.573 nan 8.310 nan 0.000 0.510 254 W N 1.456 122.797 121.300 0.068 0.000 3.275 254 W HA 0.676 5.336 4.660 -0.000 0.000 0.306 254 W C -0.491 176.268 176.519 0.400 0.000 1.259 254 W CA -1.050 56.404 57.345 0.183 0.000 1.194 254 W CB 0.092 29.665 29.460 0.190 0.000 1.375 254 W HN 0.825 nan 8.180 nan 0.000 0.564 255 G N 1.085 110.131 108.800 0.411 0.000 2.444 255 G HA2 0.552 4.512 3.960 -0.000 0.000 0.268 255 G HA3 0.552 4.512 3.960 -0.000 0.000 0.268 255 G C -0.353 174.864 174.900 0.528 0.000 1.203 255 G CA -0.427 44.895 45.100 0.370 0.000 0.835 255 G HN 1.151 nan 8.290 nan 0.000 0.543 256 A N 1.863 124.738 122.820 0.093 0.000 2.524 256 A HA 0.249 4.569 4.320 -0.000 0.000 0.250 256 A C 1.580 179.316 177.584 0.253 0.000 1.078 256 A CA -0.331 51.598 52.037 -0.180 0.000 0.761 256 A CB 0.053 18.648 19.000 -0.676 0.000 1.012 256 A HN 0.735 nan 8.150 nan 0.000 0.500 257 L N 4.025 125.347 121.223 0.164 0.000 2.043 257 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 257 L C -0.176 176.739 176.870 0.075 0.000 1.075 257 L CA 1.528 56.382 54.840 0.024 0.000 0.752 257 L CB -1.284 40.522 42.059 -0.422 0.000 0.891 257 L HN 0.599 nan 8.230 nan 0.000 0.432 258 P HA -0.176 nan 4.420 nan 0.000 0.228 258 P C 0.809 177.935 177.300 -0.290 0.000 1.151 258 P CA 1.410 64.448 63.100 -0.103 0.000 0.770 258 P CB -0.020 31.605 31.700 -0.126 0.000 0.786 259 F N -2.131 117.666 119.950 -0.254 0.000 2.647 259 F HA 0.313 4.840 4.527 -0.000 0.000 0.300 259 F C 0.855 176.043 175.800 -1.019 0.000 1.106 259 F CA -1.002 56.706 58.000 -0.486 0.000 1.313 259 F CB -0.609 38.138 39.000 -0.421 0.000 1.007 259 F HN -0.295 nan 8.300 nan 0.000 0.536 260 F N 1.079 120.602 119.950 -0.712 0.000 2.578 260 F HA 0.381 4.908 4.527 -0.000 0.000 0.381 260 F C 1.492 177.018 175.800 -0.457 0.000 1.069 260 F CA 0.875 58.487 58.000 -0.646 0.000 1.231 260 F CB 0.403 39.378 39.000 -0.042 0.000 1.086 260 F HN 0.305 nan 8.300 nan 0.000 0.564 261 G N 3.227 111.783 108.800 -0.406 0.000 2.205 261 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.261 261 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.261 261 G C 0.262 175.053 174.900 -0.182 0.000 0.980 261 G CA 0.377 45.421 45.100 -0.093 0.000 0.632 261 G HN 0.816 nan 8.290 nan 0.000 0.533 262 N N -0.665 117.776 118.700 -0.431 0.000 2.687 262 N HA 0.407 5.147 4.740 -0.000 0.000 0.275 262 N C 0.624 176.030 175.510 -0.173 0.000 1.789 262 N CA -0.566 52.361 53.050 -0.205 0.000 0.806 262 N CB -0.079 38.316 38.487 -0.154 0.000 1.256 262 N HN 0.330 nan 8.380 nan 0.000 0.500 263 W N 0.351 121.711 121.300 0.100 0.000 2.678 263 W HA 0.143 4.803 4.660 -0.000 0.000 0.256 263 W C 1.762 178.321 176.519 0.068 0.000 1.280 263 W CA -0.219 57.167 57.345 0.069 0.000 1.345 263 W CB 0.345 29.796 29.460 -0.015 0.000 1.118 263 W HN 0.278 nan 8.180 nan 0.000 0.629 264 E N 0.890 121.236 120.200 0.243 0.000 2.086 264 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 264 E C -0.229 176.465 176.600 0.157 0.000 1.012 264 E CA 1.850 58.351 56.400 0.169 0.000 0.812 264 E CB -2.039 27.734 29.700 0.121 0.000 0.743 264 E HN 0.287 nan 8.360 nan 0.000 0.453 265 P HA -0.092 nan 4.420 nan 0.000 0.227 265 P C 1.147 178.525 177.300 0.129 0.000 1.161 265 P CA 1.265 64.476 63.100 0.186 0.000 0.788 265 P CB 0.107 31.955 31.700 0.247 0.000 0.822 266 E N 1.093 121.334 120.200 0.068 0.000 2.285 266 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 266 E C 1.804 178.396 176.600 -0.014 0.000 0.997 266 E CA 0.800 57.042 56.400 -0.263 0.000 0.845 266 E CB -0.577 28.847 29.700 -0.459 0.000 0.782 266 E HN 0.092 nan 8.360 nan 0.000 0.491 267 K N 1.203 121.662 120.400 0.099 0.000 2.020 267 K HA -0.108 4.212 4.320 -0.000 0.000 0.212 267 K C -0.519 176.149 176.600 0.113 0.000 1.050 267 K CA 1.883 58.242 56.287 0.120 0.000 0.929 267 K CB -1.183 31.386 32.500 0.115 0.000 0.714 267 K HN 0.327 nan 8.250 nan 0.000 0.443 268 P HA -0.114 nan 4.420 nan 0.000 0.223 268 P C 1.267 178.613 177.300 0.077 0.000 1.151 268 P CA 1.259 64.403 63.100 0.073 0.000 0.787 268 P CB -0.051 31.684 31.700 0.060 0.000 0.788 269 I N 0.882 121.491 120.570 0.067 0.000 2.233 269 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 269 I C 2.985 179.209 176.117 0.178 0.000 1.093 269 I CA 1.249 62.603 61.300 0.090 0.000 1.380 269 I CB -0.568 37.404 38.000 -0.047 0.000 1.067 269 I HN -0.043 nan 8.210 nan 0.000 0.413 270 R N 0.911 121.518 120.500 0.178 0.000 2.075 270 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 270 R C 1.470 177.972 176.300 0.337 0.000 1.126 270 R CA 1.564 57.829 56.100 0.275 0.000 0.963 270 R CB -0.742 29.815 30.300 0.428 0.000 0.858 270 R HN 0.234 nan 8.270 nan 0.000 0.435 271 D N 1.013 121.553 120.400 0.234 0.000 2.265 271 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 271 D C 1.728 177.989 176.300 -0.065 0.000 0.977 271 D CA 0.967 54.982 54.000 0.024 0.000 0.871 271 D CB -0.066 40.766 40.800 0.052 0.000 0.925 271 D HN 0.356 nan 8.370 nan 0.000 0.485 272 Q N -0.531 119.271 119.800 0.004 0.000 2.472 272 Q HA -0.059 4.281 4.340 -0.000 0.000 0.208 272 Q C 0.316 176.177 176.000 -0.232 0.000 0.958 272 Q CA 0.496 56.204 55.803 -0.158 0.000 0.932 272 Q CB 0.165 28.747 28.738 -0.259 0.000 1.007 272 Q HN 0.521 nan 8.270 nan 0.000 0.508 273 Y N 0.389 120.702 120.300 0.021 0.000 2.699 273 Y HA 0.143 4.693 4.550 -0.000 0.000 0.282 273 Y C 1.289 177.149 175.900 -0.066 0.000 1.058 273 Y CA -0.442 57.637 58.100 -0.034 0.000 1.194 273 Y CB 0.141 38.406 38.460 -0.325 0.000 1.193 273 Y HN 0.131 nan 8.280 nan 0.000 0.562 274 Q N -0.135 119.649 119.800 -0.027 0.000 2.466 274 Q HA -0.078 4.262 4.340 -0.000 0.000 0.210 274 Q C 0.693 176.705 176.000 0.021 0.000 0.961 274 Q CA 0.848 56.500 55.803 -0.252 0.000 0.953 274 Q CB -0.404 27.909 28.738 -0.709 0.000 1.011 274 Q HN 0.630 nan 8.270 nan 0.000 0.516 275 H N -2.262 116.881 119.070 0.123 0.000 2.539 275 H HA 0.095 4.651 4.556 -0.000 0.000 0.269 275 H C 0.492 175.913 175.328 0.154 0.000 0.980 275 H CA -0.434 55.666 56.048 0.087 0.000 1.152 275 H CB -0.371 29.410 29.762 0.031 0.000 1.407 275 H HN 0.201 nan 8.280 nan 0.000 0.564 276 F N 1.925 121.752 119.950 -0.203 0.000 2.771 276 F HA 0.127 4.654 4.527 -0.000 0.000 0.299 276 F C 1.307 177.113 175.800 0.010 0.000 1.177 276 F CA -0.334 57.647 58.000 -0.031 0.000 1.450 276 F CB -0.224 38.863 39.000 0.145 0.000 1.114 276 F HN 0.120 nan 8.300 nan 0.000 0.587 277 I N 0.955 121.590 120.570 0.109 0.000 2.845 277 I HA -0.092 4.078 4.170 -0.000 0.000 0.296 277 I C -0.119 175.976 176.117 -0.035 0.000 1.216 277 I CA -0.023 61.294 61.300 0.028 0.000 1.438 277 I CB 0.519 38.520 38.000 0.002 0.000 1.342 277 I HN -0.358 nan 8.210 nan 0.000 0.577 278 V N 8.089 127.963 119.914 -0.067 0.000 2.387 278 V HA 0.126 4.246 4.120 -0.000 0.000 0.260 278 V C -0.114 175.830 176.094 -0.251 0.000 1.054 278 V CA -0.235 61.969 62.300 -0.161 0.000 0.967 278 V CB 0.268 31.919 31.823 -0.287 0.000 1.036 278 V HN 0.844 nan 8.190 nan 0.000 0.481 279 D N 2.348 122.613 120.400 -0.224 0.000 2.553 279 D HA 0.323 4.963 4.640 -0.000 0.000 0.249 279 D C 0.781 176.970 176.300 -0.185 0.000 1.062 279 D CA -0.884 53.000 54.000 -0.192 0.000 1.085 279 D CB 0.927 41.640 40.800 -0.145 0.000 1.350 279 D HN 0.276 nan 8.370 nan 0.000 0.575 280 E N -0.677 119.440 120.200 -0.137 0.000 2.118 280 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 280 E C 1.835 178.368 176.600 -0.111 0.000 0.992 280 E CA 0.744 57.081 56.400 -0.106 0.000 0.804 280 E CB 0.004 29.659 29.700 -0.076 0.000 0.741 280 E HN 0.396 nan 8.360 nan 0.000 0.458 281 R N 1.587 122.010 120.500 -0.130 0.000 2.082 281 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 281 R C 2.121 178.305 176.300 -0.193 0.000 1.136 281 R CA 1.873 57.891 56.100 -0.137 0.000 0.935 281 R CB 0.013 30.230 30.300 -0.138 0.000 0.842 281 R HN 0.019 nan 8.270 nan 0.000 0.430 282 K N -0.337 119.869 120.400 -0.322 0.000 2.057 282 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 282 K C 2.149 178.560 176.600 -0.314 0.000 1.049 282 K CA 1.490 57.419 56.287 -0.596 0.000 0.931 282 K CB -0.106 31.682 32.500 -1.187 0.000 0.714 282 K HN 0.194 nan 8.250 nan 0.000 0.440 283 M N 0.373 119.890 119.600 -0.138 0.000 2.358 283 M HA -0.069 4.410 4.480 -0.000 0.000 0.264 283 M C 2.170 178.496 176.300 0.043 0.000 1.064 283 M CA 1.068 56.395 55.300 0.046 0.000 1.093 283 M CB -0.907 31.694 32.600 0.002 0.000 1.401 283 M HN 0.152 nan 8.290 nan 0.000 0.440 284 A N -0.334 122.477 122.820 -0.015 0.000 2.168 284 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 284 A C 2.132 179.729 177.584 0.022 0.000 1.152 284 A CA 0.668 52.706 52.037 0.001 0.000 0.716 284 A CB -0.642 18.343 19.000 -0.025 0.000 0.794 284 A HN 0.490 nan 8.150 nan 0.000 0.465 285 L N 0.213 121.454 121.223 0.030 0.000 2.492 285 L HA 0.034 4.374 4.340 -0.000 0.000 0.223 285 L C 1.599 178.537 176.870 0.113 0.000 1.132 285 L CA 0.636 55.512 54.840 0.061 0.000 0.850 285 L CB -0.586 41.506 42.059 0.054 0.000 0.966 285 L HN 0.492 nan 8.230 nan 0.000 0.454 286 T N -3.180 111.459 114.554 0.142 0.000 2.816 286 T HA 0.063 4.413 4.350 -0.000 0.000 0.282 286 T C 0.430 175.197 174.700 0.111 0.000 0.993 286 T CA -0.651 61.536 62.100 0.144 0.000 0.994 286 T CB 0.935 69.905 68.868 0.171 0.000 1.025 286 T HN -0.007 nan 8.240 nan 0.000 0.529 287 N N 1.218 119.986 118.700 0.113 0.000 3.245 287 N HA 0.046 4.786 4.740 -0.000 0.000 0.296 287 N C 0.257 175.844 175.510 0.128 0.000 1.254 287 N CA -0.053 53.061 53.050 0.107 0.000 1.190 287 N CB -1.548 37.001 38.487 0.104 0.000 1.460 287 N HN 0.776 nan 8.380 nan 0.000 0.538 288 N N 0.044 118.811 118.700 0.112 0.000 2.721 288 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 288 N C -0.014 175.585 175.510 0.148 0.000 1.072 288 N CA 0.982 54.101 53.050 0.115 0.000 0.710 288 N CB -1.216 37.336 38.487 0.110 0.000 0.993 288 N HN 0.596 nan 8.380 nan 0.000 0.547 289 G N -0.658 108.232 108.800 0.150 0.000 2.594 289 G HA2 0.370 4.330 3.960 -0.000 0.000 0.243 289 G HA3 0.370 4.330 3.960 -0.000 0.000 0.243 289 G C 0.109 175.074 174.900 0.108 0.000 1.229 289 G CA 0.095 45.293 45.100 0.164 0.000 0.843 289 G HN 0.499 nan 8.290 nan 0.000 0.578 290 V N 1.615 121.556 119.914 0.045 0.000 2.743 290 V HA 0.782 4.902 4.120 -0.000 0.000 0.301 290 V C -0.808 175.341 176.094 0.091 0.000 1.057 290 V CA -0.952 61.300 62.300 -0.080 0.000 1.006 290 V CB 1.299 32.845 31.823 -0.463 0.000 1.024 290 V HN 0.577 nan 8.190 nan 0.000 0.473 291 F N 4.982 124.916 119.950 -0.028 0.000 2.546 291 F HA 0.817 5.344 4.527 -0.000 0.000 0.320 291 F C -0.224 175.630 175.800 0.090 0.000 1.076 291 F CA -0.001 58.028 58.000 0.047 0.000 0.928 291 F CB 2.048 41.082 39.000 0.055 0.000 1.189 291 F HN 0.649 nan 8.300 nan 0.000 0.465 292 S N 3.436 118.520 115.700 -1.028 0.000 2.565 292 S HA 0.445 4.915 4.470 -0.000 0.000 0.269 292 S C -2.268 171.878 174.600 -0.758 0.000 1.153 292 S CA -0.496 57.302 58.200 -0.670 0.000 0.835 292 S CB 1.167 64.377 63.200 0.015 0.000 1.122 292 S HN 0.975 nan 8.310 nan 0.000 0.462 293 H N 0.813 119.577 119.070 -0.510 0.000 2.961 293 H HA 0.315 4.871 4.556 -0.000 0.000 0.371 293 H C 1.123 176.330 175.328 -0.203 0.000 1.190 293 H CA 0.052 55.812 56.048 -0.479 0.000 1.138 293 H CB 1.612 31.205 29.762 -0.282 0.000 1.816 293 H HN 0.903 nan 8.280 nan 0.000 0.551 294 C N 3.031 121.962 119.300 -0.615 0.000 2.448 294 C HA 0.312 4.771 4.460 -0.000 0.000 0.280 294 C C 0.937 175.940 174.990 0.021 0.000 1.398 294 C CA -0.111 58.788 59.018 -0.198 0.000 1.774 294 C CB -1.541 26.054 27.740 -0.242 0.000 1.888 294 C HN 0.675 nan 8.230 nan 0.000 0.519 295 L N -1.178 120.215 121.223 0.282 0.000 0.586 295 L HA -0.074 4.266 4.340 -0.000 0.000 0.356 295 L C -2.247 174.739 176.870 0.193 0.000 1.004 295 L CA -0.005 55.007 54.840 0.287 0.000 1.223 295 L CB -1.247 40.902 42.059 0.150 0.000 0.012 295 L HN 0.153 nan 8.230 nan 0.000 0.092 296 P HA 0.308 nan 4.420 nan 0.000 0.271 296 P C -0.968 176.374 177.300 0.070 0.000 1.216 296 P CA -0.258 62.907 63.100 0.107 0.000 0.776 296 P CB 1.487 33.233 31.700 0.076 0.000 0.881 297 L N 3.402 124.591 121.223 -0.057 0.000 2.365 297 L HA 0.470 4.810 4.340 -0.000 0.000 0.273 297 L C 0.060 176.832 176.870 -0.162 0.000 1.000 297 L CA -0.937 53.749 54.840 -0.257 0.000 0.819 297 L CB 1.609 43.412 42.059 -0.426 0.000 1.284 297 L HN 0.262 nan 8.230 nan 0.000 0.418 298 R N 4.963 125.353 120.500 -0.184 0.000 2.205 298 R HA 0.348 4.687 4.340 -0.000 0.000 0.342 298 R C -0.451 175.767 176.300 -0.137 0.000 1.058 298 R CA -0.597 55.409 56.100 -0.156 0.000 0.904 298 R CB 0.628 30.798 30.300 -0.216 0.000 1.089 298 R HN 0.606 nan 8.270 nan 0.000 0.471 299 R N 2.151 122.593 120.500 -0.098 0.000 2.679 299 R HA -0.029 4.311 4.340 -0.000 0.000 0.268 299 R C 0.451 176.707 176.300 -0.072 0.000 1.044 299 R CA 0.010 56.064 56.100 -0.077 0.000 1.105 299 R CB 0.263 30.530 30.300 -0.054 0.000 0.989 299 R HN 0.687 nan 8.270 nan 0.000 0.447 300 N N -1.188 117.472 118.700 -0.065 0.000 2.800 300 N HA -0.170 4.569 4.740 -0.000 0.000 0.250 300 N C -0.862 174.624 175.510 -0.041 0.000 1.078 300 N CA 1.080 54.099 53.050 -0.053 0.000 0.804 300 N CB -1.077 37.383 38.487 -0.045 0.000 1.135 300 N HN 0.205 nan 8.380 nan 0.000 0.565 304 T N -0.845 113.624 114.554 -0.141 0.000 2.882 304 T HA 0.424 4.774 4.350 -0.000 0.000 0.287 304 T C 0.375 175.026 174.700 -0.081 0.000 1.014 304 T CA 0.345 62.386 62.100 -0.100 0.000 1.049 304 T CB 0.712 69.519 68.868 -0.100 0.000 1.001 304 T HN 0.435 nan 8.240 nan 0.000 0.525 305 D N 1.212 121.578 120.400 -0.057 0.000 2.149 305 D HA -0.090 4.549 4.640 -0.000 0.000 0.198 305 D C 2.307 178.586 176.300 -0.036 0.000 0.990 305 D CA 1.699 55.676 54.000 -0.038 0.000 0.839 305 D CB -0.714 40.067 40.800 -0.032 0.000 0.948 305 D HN 0.766 nan 8.370 nan 0.000 0.460 306 A N 0.466 123.257 122.820 -0.048 0.000 1.902 306 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 306 A C 2.533 180.087 177.584 -0.049 0.000 1.181 306 A CA 1.224 53.234 52.037 -0.044 0.000 0.623 306 A CB -0.639 18.330 19.000 -0.051 0.000 0.818 306 A HN 0.160 nan 8.150 nan 0.000 0.443 307 V N -0.218 119.641 119.914 -0.091 0.000 2.358 307 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 307 V C 2.603 178.683 176.094 -0.023 0.000 1.047 307 V CA 1.814 64.037 62.300 -0.129 0.000 1.035 307 V CB -0.636 30.985 31.823 -0.336 0.000 0.658 307 V HN 0.483 nan 8.190 nan 0.000 0.452 308 M N -0.224 119.379 119.600 0.005 0.000 2.279 308 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 308 M C 1.429 177.772 176.300 0.072 0.000 1.062 308 M CA 1.446 56.803 55.300 0.095 0.000 1.099 308 M CB -0.988 31.649 32.600 0.062 0.000 1.394 308 M HN 0.381 nan 8.290 nan 0.000 0.426 309 D N 0.066 120.486 120.400 0.033 0.000 2.349 309 D HA 0.065 4.705 4.640 -0.000 0.000 0.214 309 D C 0.608 176.925 176.300 0.028 0.000 1.063 309 D CA 0.109 54.125 54.000 0.027 0.000 0.847 309 D CB 0.331 41.137 40.800 0.010 0.000 0.933 309 D HN 0.291 nan 8.370 nan 0.000 0.513 310 S N 1.467 117.187 115.700 0.033 0.000 2.585 310 S HA 0.162 4.632 4.470 -0.000 0.000 0.273 310 S C -1.342 173.284 174.600 0.042 0.000 1.339 310 S CA -0.908 57.310 58.200 0.031 0.000 1.028 310 S CB 1.854 65.070 63.200 0.028 0.000 0.906 310 S HN -0.108 nan 8.310 nan 0.000 0.528 311 P HA -0.033 nan 4.420 nan 0.000 0.230 311 P C 0.133 177.453 177.300 0.033 0.000 1.158 311 P CA 0.841 63.961 63.100 0.034 0.000 0.769 311 P CB -0.278 31.441 31.700 0.032 0.000 0.807 312 N N -0.912 117.812 118.700 0.040 0.000 2.463 312 N HA -0.014 4.726 4.740 -0.000 0.000 0.181 312 N C 0.606 176.133 175.510 0.029 0.000 1.078 312 N CA 0.174 53.237 53.050 0.022 0.000 0.902 312 N CB -0.658 37.860 38.487 0.052 0.000 0.970 312 N HN 0.162 nan 8.380 nan 0.000 0.451 313 C N 1.916 121.271 119.300 0.091 0.000 2.464 313 C HA 0.319 4.779 4.460 -0.000 0.000 0.370 313 C C 1.450 176.461 174.990 0.035 0.000 1.267 313 C CA -0.880 58.224 59.018 0.143 0.000 1.781 313 C CB -1.487 26.391 27.740 0.230 0.000 2.431 313 C HN 0.536 nan 8.230 nan 0.000 0.556 314 I N 4.145 124.701 120.570 -0.024 0.000 3.914 314 I HA 0.333 4.503 4.170 -0.000 0.000 0.333 314 I C 1.592 177.704 176.117 -0.009 0.000 1.449 314 I CA 0.208 61.485 61.300 -0.038 0.000 1.135 314 I CB -0.382 37.557 38.000 -0.102 0.000 1.073 314 I HN 0.587 nan 8.210 nan 0.000 0.401 315 A N 2.211 125.029 122.820 -0.004 0.000 1.948 315 A HA -0.153 4.166 4.320 -0.000 0.000 0.220 315 A C 2.167 179.771 177.584 0.033 0.000 1.177 315 A CA 1.738 53.783 52.037 0.014 0.000 0.636 315 A CB -0.461 18.550 19.000 0.017 0.000 0.815 315 A HN 0.495 nan 8.150 nan 0.000 0.449 316 I N 0.425 121.014 120.570 0.032 0.000 2.315 316 I HA -0.163 4.006 4.170 -0.000 0.000 0.248 316 I C 1.683 177.818 176.117 0.029 0.000 1.117 316 I CA 1.279 62.597 61.300 0.031 0.000 1.404 316 I CB -1.520 36.498 38.000 0.029 0.000 1.071 316 I HN 0.332 nan 8.210 nan 0.000 0.419 317 D N 0.655 121.072 120.400 0.028 0.000 2.117 317 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 317 D C 2.025 178.347 176.300 0.038 0.000 0.982 317 D CA 1.131 55.151 54.000 0.034 0.000 0.828 317 D CB 0.016 40.830 40.800 0.024 0.000 0.967 317 D HN 0.491 nan 8.370 nan 0.000 0.464 318 E N 1.004 121.226 120.200 0.036 0.000 2.077 318 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 318 E C 2.060 178.677 176.600 0.029 0.000 0.989 318 E CA 1.030 57.458 56.400 0.046 0.000 0.800 318 E CB 0.035 29.787 29.700 0.087 0.000 0.746 318 E HN 0.126 nan 8.360 nan 0.000 0.452 319 A N 1.355 124.191 122.820 0.027 0.000 1.908 319 A HA -0.270 4.049 4.320 -0.000 0.000 0.218 319 A C 2.125 179.697 177.584 -0.021 0.000 1.181 319 A CA 1.803 53.846 52.037 0.010 0.000 0.627 319 A CB -0.707 18.306 19.000 0.021 0.000 0.818 319 A HN 0.501 nan 8.150 nan 0.000 0.445 320 E N -0.064 120.130 120.200 -0.010 0.000 2.077 320 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 320 E C 1.462 177.998 176.600 -0.108 0.000 0.989 320 E CA 1.360 57.735 56.400 -0.041 0.000 0.800 320 E CB -0.206 29.517 29.700 0.039 0.000 0.746 320 E HN 0.540 nan 8.360 nan 0.000 0.452 321 N N 0.718 119.421 118.700 0.006 0.000 2.430 321 N HA -0.129 4.610 4.740 -0.000 0.000 0.186 321 N C 1.556 177.018 175.510 -0.079 0.000 1.032 321 N CA 0.509 53.587 53.050 0.047 0.000 0.893 321 N CB -0.225 38.310 38.487 0.081 0.000 0.957 321 N HN 0.150 nan 8.380 nan 0.000 0.442 322 R N 0.572 121.001 120.500 -0.118 0.000 2.091 322 R HA -0.101 4.238 4.340 -0.000 0.000 0.238 322 R C 2.019 178.155 176.300 -0.275 0.000 1.136 322 R CA 0.552 56.558 56.100 -0.157 0.000 0.959 322 R CB -1.031 29.202 30.300 -0.112 0.000 0.856 322 R HN 0.280 nan 8.270 nan 0.000 0.437 323 L N 0.842 121.854 121.223 -0.353 0.000 1.994 323 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 323 L C 2.268 178.899 176.870 -0.399 0.000 1.071 323 L CA 1.931 56.508 54.840 -0.438 0.000 0.745 323 L CB -0.674 41.065 42.059 -0.532 0.000 0.892 323 L HN 0.192 nan 8.230 nan 0.000 0.431 324 H N -1.295 117.717 119.070 -0.096 0.000 2.357 324 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 324 H C 2.464 177.774 175.328 -0.030 0.000 1.082 324 H CA 1.673 57.698 56.048 -0.038 0.000 1.342 324 H CB -0.677 29.096 29.762 0.018 0.000 1.389 324 H HN 0.298 nan 8.280 nan 0.000 0.511 325 V N 1.405 121.324 119.914 0.009 0.000 2.427 325 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 325 V C 2.354 178.352 176.094 -0.161 0.000 1.051 325 V CA 1.588 63.854 62.300 -0.057 0.000 1.048 325 V CB -0.369 31.407 31.823 -0.079 0.000 0.666 325 V HN 0.392 nan 8.190 nan 0.000 0.456 326 Q N -0.490 119.153 119.800 -0.261 0.000 2.119 326 Q HA -0.191 4.149 4.340 -0.000 0.000 0.201 326 Q C 2.278 178.143 176.000 -0.225 0.000 0.972 326 Q CA 1.313 56.893 55.803 -0.372 0.000 0.847 326 Q CB -0.151 28.064 28.738 -0.872 0.000 0.903 326 Q HN 0.585 nan 8.270 nan 0.000 0.433 327 K N 0.425 120.700 120.400 -0.208 0.000 2.097 327 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 327 K C 2.093 178.715 176.600 0.037 0.000 1.050 327 K CA 1.081 57.231 56.287 -0.228 0.000 0.938 327 K CB -0.126 32.034 32.500 -0.567 0.000 0.718 327 K HN 0.134 nan 8.250 nan 0.000 0.442 328 A N 1.414 124.350 122.820 0.193 0.000 1.902 328 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 328 A C 2.115 179.738 177.584 0.065 0.000 1.181 328 A CA 1.260 53.452 52.037 0.259 0.000 0.623 328 A CB -0.547 18.529 19.000 0.127 0.000 0.818 328 A HN 0.159 nan 8.150 nan 0.000 0.443 329 I N -0.679 119.827 120.570 -0.107 0.000 2.179 329 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 329 I C 2.738 178.850 176.117 -0.007 0.000 1.088 329 I CA 1.613 62.777 61.300 -0.226 0.000 1.357 329 I CB -0.332 37.349 38.000 -0.532 0.000 1.051 329 I HN 0.332 nan 8.210 nan 0.000 0.409 330 M N 0.187 119.815 119.600 0.047 0.000 2.159 330 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 330 M C 2.540 178.912 176.300 0.120 0.000 1.063 330 M CA 1.857 57.222 55.300 0.108 0.000 1.110 330 M CB -0.538 32.130 32.600 0.113 0.000 1.374 330 M HN 0.323 nan 8.290 nan 0.000 0.411 331 A N 0.487 123.393 122.820 0.144 0.000 1.898 331 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 331 A C 2.385 180.059 177.584 0.150 0.000 1.181 331 A CA 1.823 53.967 52.037 0.179 0.000 0.620 331 A CB -0.835 18.353 19.000 0.314 0.000 0.819 331 A HN 0.486 nan 8.150 nan 0.000 0.442 332 A N -0.354 122.560 122.820 0.157 0.000 1.930 332 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 332 A C 2.095 179.787 177.584 0.181 0.000 1.175 332 A CA 1.420 53.564 52.037 0.178 0.000 0.627 332 A CB -0.507 18.649 19.000 0.259 0.000 0.815 332 A HN 0.468 nan 8.150 nan 0.000 0.443 333 L N 0.030 121.367 121.223 0.190 0.000 2.240 333 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 333 L C 1.102 178.042 176.870 0.116 0.000 1.106 333 L CA 0.203 55.147 54.840 0.173 0.000 0.793 333 L CB -0.529 41.657 42.059 0.210 0.000 0.927 333 L HN 0.392 nan 8.230 nan 0.000 0.446 334 V N -2.155 117.823 119.914 0.108 0.000 3.036 334 V HA 0.790 4.910 4.120 -0.000 0.000 0.308 334 V C 0.437 176.573 176.094 0.069 0.000 1.070 334 V CA -0.007 62.344 62.300 0.086 0.000 1.056 334 V CB 1.249 33.124 31.823 0.087 0.000 1.084 334 V HN 0.155 nan 8.190 nan 0.000 0.471 335 G N 3.007 111.841 108.800 0.056 0.000 4.494 335 G HA2 0.486 4.445 3.960 -0.000 0.000 0.238 335 G HA3 0.486 4.445 3.960 -0.000 0.000 0.238 335 G C -0.762 174.160 174.900 0.037 0.000 3.102 335 G CA 0.038 45.164 45.100 0.043 0.000 0.616 335 G HN 1.146 nan 8.290 nan 0.000 0.237 336 Q N 0.000 119.824 119.800 0.041 0.000 2.315 336 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 336 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 336 Q CB 0.000 28.762 28.738 0.041 0.000 1.108 336 Q HN 0.000 nan 8.270 nan 0.000 0.481