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 1c9e_1_A DATA FIRST_RESID 5 DATA SEQUENCE KMGLLVMAYG TPYKEEDIER YYTHIRRGRK PEPEMLQDLK DRYEAIGGIS DATA SEQUENCE PLAQITEQQA HNLEQHLNEI QDEITFKAYI GLKHIEPFIE DAVAEMHKDG DATA SEQUENCE ITEAVSIVLA PHFSTFSVQS YNKRAKEEAE KLGGLTITSV ESWYDEPKFV DATA SEQUENCE TYWVDRVKET YASMPEDERE NAMLIVSAHS LPEKIKEFGD PYPDQLHESA DATA SEQUENCE KLIAEGAGVS EYAVGWQSEG NTPDPWLGPD VQDLTRDLFE QKGYQAFVYV DATA SEQUENCE PVGFVADHLE VLYDNDYECK VVTDDIGASY YRPEMPNAKP EFIDALATVV DATA SEQUENCE LKKLGR 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.533 176.600 -0.112 0.000 0.988 5 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 5 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 6 M N 3.293 122.767 119.600 -0.211 0.000 2.264 6 M HA 0.592 5.071 4.480 -0.001 0.000 0.352 6 M C 0.083 176.393 176.300 0.017 0.000 1.173 6 M CA 0.100 55.288 55.300 -0.188 0.000 1.075 6 M CB 1.598 33.888 32.600 -0.516 0.000 1.621 6 M HN 0.655 nan 8.290 nan 0.000 0.457 7 G N 4.007 112.855 108.800 0.080 0.000 2.415 7 G HA2 0.495 4.455 3.960 -0.001 0.000 0.269 7 G HA3 0.495 4.455 3.960 -0.001 0.000 0.269 7 G C -1.602 173.452 174.900 0.257 0.000 1.209 7 G CA -0.524 44.680 45.100 0.172 0.000 0.835 7 G HN 0.744 nan 8.290 nan 0.000 0.534 8 L N 3.549 124.974 121.223 0.337 0.000 2.384 8 L HA 0.457 4.796 4.340 -0.001 0.000 0.261 8 L C -0.697 176.306 176.870 0.221 0.000 1.024 8 L CA -1.028 53.968 54.840 0.260 0.000 0.899 8 L CB 1.272 43.462 42.059 0.218 0.000 1.243 8 L HN 0.376 nan 8.230 nan 0.000 0.449 9 L N 5.733 127.054 121.223 0.163 0.000 2.283 9 L HA 0.478 4.817 4.340 -0.001 0.000 0.287 9 L C -0.817 176.119 176.870 0.111 0.000 1.073 9 L CA 0.187 55.113 54.840 0.144 0.000 0.822 9 L CB 1.008 43.123 42.059 0.094 0.000 1.186 9 L HN 0.344 nan 8.230 nan 0.000 0.436 10 V N 7.150 127.130 119.914 0.110 0.000 2.370 10 V HA 0.471 4.590 4.120 -0.001 0.000 0.279 10 V C 0.335 176.486 176.094 0.096 0.000 1.029 10 V CA -0.353 62.000 62.300 0.088 0.000 0.870 10 V CB 1.212 33.076 31.823 0.070 0.000 0.984 10 V HN 0.789 nan 8.190 nan 0.000 0.451 11 M N 3.915 123.581 119.600 0.110 0.000 2.598 11 M HA 0.897 5.377 4.480 -0.001 0.000 0.317 11 M C -0.276 176.082 176.300 0.098 0.000 1.179 11 M CA -0.448 54.885 55.300 0.054 0.000 0.936 11 M CB 2.433 35.044 32.600 0.018 0.000 1.713 11 M HN 0.726 nan 8.290 nan 0.000 0.460 12 A N 0.457 123.270 122.820 -0.012 0.000 2.599 12 A HA 0.449 4.768 4.320 -0.001 0.000 0.290 12 A C -0.792 176.812 177.584 0.034 0.000 1.101 12 A CA -0.630 51.483 52.037 0.127 0.000 0.674 12 A CB 0.340 19.476 19.000 0.226 0.000 1.277 12 A HN 0.904 nan 8.150 nan 0.000 0.419 13 Y N 1.176 121.561 120.300 0.141 0.000 2.145 13 Y HA 0.290 4.839 4.550 -0.001 0.000 0.286 13 Y C 1.333 177.373 175.900 0.235 0.000 1.145 13 Y CA 2.528 60.756 58.100 0.214 0.000 1.148 13 Y CB -0.172 38.489 38.460 0.335 0.000 0.981 13 Y HN 2.026 nan 8.280 nan 0.000 0.507 14 G N -0.365 108.652 108.800 0.361 0.000 2.692 14 G HA2 0.080 4.039 3.960 -0.001 0.000 0.686 14 G HA3 0.080 4.039 3.960 -0.001 0.000 0.686 14 G C -0.696 174.287 174.900 0.138 0.000 1.243 14 G CA -0.384 44.830 45.100 0.189 0.000 0.782 14 G HN 0.790 nan 8.290 nan 0.000 0.625 15 T N -0.187 114.240 114.554 -0.211 0.000 2.912 15 T HA 0.810 5.160 4.350 -0.001 0.000 0.299 15 T C -2.878 171.443 174.700 -0.632 0.000 1.052 15 T CA -1.607 60.148 62.100 -0.574 0.000 0.996 15 T CB 2.864 71.421 68.868 -0.518 0.000 1.070 15 T HN 0.578 nan 8.240 nan 0.000 0.465 16 P HA 0.104 nan 4.420 nan 0.000 0.266 16 P C -0.166 176.954 177.300 -0.300 0.000 1.195 16 P CA -0.152 62.699 63.100 -0.415 0.000 0.768 16 P CB 0.313 31.769 31.700 -0.406 0.000 0.838 17 Y N 1.048 121.205 120.300 -0.238 0.000 2.475 17 Y HA 0.072 4.621 4.550 -0.002 0.000 0.289 17 Y C 1.215 177.021 175.900 -0.156 0.000 1.121 17 Y CA 1.291 59.286 58.100 -0.175 0.000 1.257 17 Y CB 0.204 38.586 38.460 -0.130 0.000 1.026 17 Y HN 0.244 nan 8.280 nan 0.000 0.555 18 K N -0.375 120.022 120.400 -0.004 0.000 2.426 18 K HA 0.127 4.447 4.320 -0.001 0.000 0.251 18 K C 0.641 177.189 176.600 -0.087 0.000 0.941 18 K CA -0.635 55.627 56.287 -0.041 0.000 0.808 18 K CB 2.241 34.735 32.500 -0.010 0.000 1.265 18 K HN -0.145 nan 8.250 nan 0.000 0.432 19 E N 2.174 122.324 120.200 -0.083 0.000 2.118 19 E HA -0.240 4.110 4.350 -0.001 0.000 0.195 19 E C 1.048 177.631 176.600 -0.028 0.000 0.992 19 E CA 1.680 58.033 56.400 -0.079 0.000 0.804 19 E CB 0.336 30.009 29.700 -0.045 0.000 0.741 19 E HN 0.675 nan 8.360 nan 0.000 0.458 20 E N -0.091 120.102 120.200 -0.011 0.000 2.338 20 E HA -0.174 4.175 4.350 -0.001 0.000 0.197 20 E C 0.678 177.297 176.600 0.031 0.000 1.007 20 E CA 0.997 57.405 56.400 0.014 0.000 0.849 20 E CB -0.023 29.683 29.700 0.010 0.000 0.774 20 E HN 0.155 nan 8.360 nan 0.000 0.506 21 D N 0.697 121.108 120.400 0.018 0.000 2.339 21 D HA 0.145 4.785 4.640 -0.001 0.000 0.217 21 D C 1.685 178.046 176.300 0.102 0.000 1.050 21 D CA 0.036 54.066 54.000 0.050 0.000 0.856 21 D CB 0.089 40.904 40.800 0.025 0.000 0.922 21 D HN 0.300 nan 8.370 nan 0.000 0.518 22 I N 0.697 121.325 120.570 0.096 0.000 2.226 22 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 22 I C 2.413 178.710 176.117 0.300 0.000 1.100 22 I CA 1.076 62.497 61.300 0.202 0.000 1.374 22 I CB -0.004 38.102 38.000 0.177 0.000 1.057 22 I HN -0.003 nan 8.210 nan 0.000 0.413 23 E N 1.295 121.630 120.200 0.225 0.000 2.051 23 E HA -0.241 4.108 4.350 -0.001 0.000 0.192 23 E C 2.364 179.102 176.600 0.229 0.000 0.991 23 E CA 1.260 57.793 56.400 0.222 0.000 0.799 23 E CB 0.082 29.865 29.700 0.138 0.000 0.748 23 E HN 0.381 nan 8.360 nan 0.000 0.449 24 R N -0.702 119.925 120.500 0.212 0.000 2.092 24 R HA -0.163 4.176 4.340 -0.001 0.000 0.231 24 R C 2.388 178.873 176.300 0.307 0.000 1.119 24 R CA 1.433 57.668 56.100 0.224 0.000 0.970 24 R CB -0.518 29.901 30.300 0.199 0.000 0.864 24 R HN 0.308 nan 8.270 nan 0.000 0.440 25 Y N 0.284 120.686 120.300 0.170 0.000 2.145 25 Y HA -0.298 4.253 4.550 0.001 0.000 0.286 25 Y C 2.089 178.103 175.900 0.190 0.000 1.145 25 Y CA 1.284 59.477 58.100 0.155 0.000 1.148 25 Y CB -0.513 38.006 38.460 0.097 0.000 0.981 25 Y HN 0.014 nan 8.280 nan 0.000 0.507 26 Y N 0.992 121.301 120.300 0.016 0.000 2.145 26 Y HA -0.202 4.349 4.550 0.001 0.000 0.286 26 Y C 2.632 178.490 175.900 -0.069 0.000 1.145 26 Y CA 1.999 60.039 58.100 -0.099 0.000 1.148 26 Y CB -0.970 37.497 38.460 0.013 0.000 0.981 26 Y HN 0.176 nan 8.280 nan 0.000 0.507 27 T N -1.421 113.252 114.554 0.198 0.000 2.720 27 T HA -0.263 4.086 4.350 -0.001 0.000 0.268 27 T C 1.667 176.419 174.700 0.087 0.000 1.037 27 T CA 1.977 64.134 62.100 0.095 0.000 1.144 27 T CB -0.563 68.362 68.868 0.095 0.000 0.864 27 T HN 0.539 nan 8.240 nan 0.000 0.444 28 H N 0.436 119.531 119.070 0.041 0.000 2.357 28 H HA 0.086 4.644 4.556 0.003 0.000 0.301 28 H C 2.094 177.402 175.328 -0.033 0.000 1.082 28 H CA 1.312 57.386 56.048 0.043 0.000 1.342 28 H CB -0.238 29.606 29.762 0.136 0.000 1.389 28 H HN 0.285 nan 8.280 nan 0.000 0.511 29 I N 0.095 120.603 120.570 -0.104 0.000 2.286 29 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 29 I C 1.760 177.848 176.117 -0.049 0.000 1.115 29 I CA 1.185 62.270 61.300 -0.358 0.000 1.392 29 I CB -0.153 37.562 38.000 -0.475 0.000 1.065 29 I HN 0.200 nan 8.210 nan 0.000 0.418 30 R N 0.812 121.322 120.500 0.016 0.000 2.325 30 R HA 0.131 4.470 4.340 -0.001 0.000 0.214 30 R C 0.054 176.351 176.300 -0.005 0.000 0.961 30 R CA -0.012 56.099 56.100 0.019 0.000 1.086 30 R CB -0.018 30.276 30.300 -0.009 0.000 1.037 30 R HN 0.187 nan 8.270 nan 0.000 0.493 31 R N -0.881 119.606 120.500 -0.022 0.000 3.531 31 R HA -0.205 4.135 4.340 -0.001 0.000 0.280 31 R C 0.561 176.818 176.300 -0.072 0.000 1.130 31 R CA 0.342 56.408 56.100 -0.058 0.000 0.757 31 R CB -2.112 28.178 30.300 -0.017 0.000 1.218 31 R HN 0.618 nan 8.270 nan 0.000 0.454 32 G N -0.650 108.105 108.800 -0.075 0.000 2.179 32 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.220 32 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.220 32 G C -0.074 174.805 174.900 -0.034 0.000 0.990 32 G CA 0.085 45.151 45.100 -0.056 0.000 0.646 32 G HN 0.264 nan 8.290 nan 0.000 0.517 33 R N 0.928 121.407 120.500 -0.035 0.000 2.295 33 R HA 0.564 4.903 4.340 -0.001 0.000 0.324 33 R C 0.445 176.708 176.300 -0.061 0.000 0.968 33 R CA -0.539 55.535 56.100 -0.044 0.000 0.837 33 R CB 1.022 31.292 30.300 -0.049 0.000 1.133 33 R HN 0.191 nan 8.270 nan 0.000 0.450 34 K N 4.290 124.658 120.400 -0.054 0.000 2.489 34 K HA 0.063 4.383 4.320 -0.001 0.000 0.278 34 K C -2.021 174.490 176.600 -0.149 0.000 1.000 34 K CA -1.179 55.068 56.287 -0.066 0.000 1.012 34 K CB 0.388 32.864 32.500 -0.039 0.000 0.903 34 K HN 0.335 nan 8.250 nan 0.000 0.485 35 P HA 0.040 nan 4.420 nan 0.000 0.272 35 P C -0.811 176.346 177.300 -0.239 0.000 1.223 35 P CA -0.064 62.770 63.100 -0.444 0.000 0.784 35 P CB 0.537 31.791 31.700 -0.744 0.000 0.923 36 E N 3.157 123.228 120.200 -0.215 0.000 2.408 36 E HA -0.001 4.348 4.350 -0.001 0.000 0.259 36 E C -1.279 175.270 176.600 -0.086 0.000 1.110 36 E CA -1.049 55.281 56.400 -0.116 0.000 0.929 36 E CB -0.215 29.430 29.700 -0.092 0.000 0.971 36 E HN 0.383 nan 8.360 nan 0.000 0.438 37 P HA -0.200 nan 4.420 nan 0.000 0.215 37 P C 0.399 177.694 177.300 -0.008 0.000 1.157 37 P CA 1.459 64.547 63.100 -0.019 0.000 0.868 37 P CB 0.202 31.895 31.700 -0.011 0.000 0.788 38 E N -0.859 119.333 120.200 -0.014 0.000 2.110 38 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 38 E C 2.249 178.854 176.600 0.009 0.000 0.988 38 E CA 1.062 57.460 56.400 -0.003 0.000 0.804 38 E CB -0.950 28.745 29.700 -0.009 0.000 0.745 38 E HN 0.203 nan 8.360 nan 0.000 0.458 39 M N -0.053 119.541 119.600 -0.010 0.000 2.086 39 M HA -0.126 4.353 4.480 -0.001 0.000 0.261 39 M C 2.141 178.532 176.300 0.153 0.000 1.067 39 M CA 1.108 56.423 55.300 0.024 0.000 1.116 39 M CB -0.164 32.359 32.600 -0.129 0.000 1.348 39 M HN 0.221 nan 8.290 nan 0.000 0.407 40 L N 0.564 121.838 121.223 0.084 0.000 1.970 40 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 40 L C 2.371 179.335 176.870 0.156 0.000 1.071 40 L CA 2.046 57.005 54.840 0.199 0.000 0.751 40 L CB -0.969 41.151 42.059 0.102 0.000 0.889 40 L HN 0.268 nan 8.230 nan 0.000 0.432 41 Q N -0.268 119.580 119.800 0.080 0.000 2.152 41 Q HA -0.235 4.105 4.340 -0.001 0.000 0.206 41 Q C 1.827 177.847 176.000 0.032 0.000 0.985 41 Q CA 2.195 58.029 55.803 0.052 0.000 0.863 41 Q CB -0.437 28.318 28.738 0.028 0.000 0.904 41 Q HN 0.614 nan 8.270 nan 0.000 0.422 42 D N -0.673 119.743 120.400 0.027 0.000 2.178 42 D HA -0.135 4.504 4.640 -0.001 0.000 0.201 42 D C 1.670 177.920 176.300 -0.083 0.000 0.980 42 D CA 0.759 54.745 54.000 -0.023 0.000 0.842 42 D CB -0.225 40.565 40.800 -0.016 0.000 0.948 42 D HN 0.267 nan 8.370 nan 0.000 0.472 43 L N 1.106 122.311 121.223 -0.031 0.000 2.056 43 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 43 L C 1.791 178.589 176.870 -0.120 0.000 1.078 43 L CA 1.731 56.478 54.840 -0.155 0.000 0.749 43 L CB -0.339 41.657 42.059 -0.104 0.000 0.901 43 L HN -0.176 nan 8.230 nan 0.000 0.433 44 K N -0.410 120.024 120.400 0.058 0.000 2.103 44 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 44 K C 1.704 178.332 176.600 0.046 0.000 1.048 44 K CA 1.564 57.929 56.287 0.129 0.000 0.930 44 K CB -0.220 32.344 32.500 0.106 0.000 0.716 44 K HN 0.382 nan 8.250 nan 0.000 0.444 45 D N 0.201 120.581 120.400 -0.034 0.000 2.144 45 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 45 D C 1.890 178.109 176.300 -0.134 0.000 0.978 45 D CA 1.014 54.975 54.000 -0.064 0.000 0.833 45 D CB 0.021 40.779 40.800 -0.070 0.000 0.961 45 D HN 0.146 nan 8.370 nan 0.000 0.470 46 R N -0.531 119.796 120.500 -0.288 0.000 2.092 46 R HA -0.103 4.236 4.340 -0.001 0.000 0.231 46 R C 2.198 178.310 176.300 -0.314 0.000 1.119 46 R CA 0.782 56.582 56.100 -0.501 0.000 0.970 46 R CB -0.265 29.495 30.300 -0.899 0.000 0.864 46 R HN 0.262 nan 8.270 nan 0.000 0.440 47 Y N 1.223 121.445 120.300 -0.130 0.000 2.200 47 Y HA -0.144 4.405 4.550 -0.002 0.000 0.290 47 Y C 2.194 178.065 175.900 -0.047 0.000 1.137 47 Y CA 1.039 59.093 58.100 -0.076 0.000 1.163 47 Y CB -0.300 38.119 38.460 -0.069 0.000 0.988 47 Y HN 0.101 nan 8.280 nan 0.000 0.518 48 E N -0.290 119.971 120.200 0.101 0.000 2.058 48 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 48 E C 2.440 179.054 176.600 0.022 0.000 0.997 48 E CA 1.056 57.485 56.400 0.049 0.000 0.801 48 E CB -0.326 29.387 29.700 0.021 0.000 0.746 48 E HN 0.429 nan 8.360 nan 0.000 0.450 49 A N 1.732 124.551 122.820 -0.002 0.000 1.948 49 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 49 A C 2.196 179.787 177.584 0.012 0.000 1.177 49 A CA 1.620 53.648 52.037 -0.014 0.000 0.636 49 A CB -0.913 18.079 19.000 -0.014 0.000 0.815 49 A HN 0.452 nan 8.150 nan 0.000 0.449 50 I N -4.919 115.685 120.570 0.056 0.000 3.749 50 I HA 0.495 4.664 4.170 -0.001 0.000 0.314 50 I C 1.098 177.250 176.117 0.058 0.000 1.267 50 I CA 0.707 62.049 61.300 0.069 0.000 1.169 50 I CB -0.102 37.964 38.000 0.111 0.000 1.009 50 I HN 0.356 nan 8.210 nan 0.000 0.444 51 G N 0.529 109.356 108.800 0.044 0.000 2.211 51 G HA2 0.084 4.044 3.960 -0.001 0.000 0.201 51 G HA3 0.084 4.044 3.960 -0.001 0.000 0.201 51 G C 0.533 175.453 174.900 0.034 0.000 0.997 51 G CA -0.325 44.795 45.100 0.034 0.000 0.652 51 G HN 1.523 nan 8.290 nan 0.000 0.500 52 G N -1.444 107.388 108.800 0.054 0.000 2.484 52 G HA2 0.260 4.219 3.960 -0.001 0.000 0.685 52 G HA3 0.260 4.219 3.960 -0.001 0.000 0.685 52 G C 0.412 175.318 174.900 0.010 0.000 1.294 52 G CA -0.028 45.091 45.100 0.032 0.000 0.879 52 G HN 1.253 nan 8.290 nan 0.000 0.646 53 I N 0.488 121.010 120.570 -0.081 0.000 2.716 53 I HA 0.035 4.205 4.170 -0.001 0.000 0.259 53 I C 2.514 178.511 176.117 -0.200 0.000 1.172 53 I CA 1.776 62.929 61.300 -0.245 0.000 1.478 53 I CB -0.009 37.674 38.000 -0.528 0.000 1.104 53 I HN 0.579 nan 8.210 nan 0.000 0.439 54 S N 1.957 117.579 115.700 -0.130 0.000 2.378 54 S HA -0.161 4.309 4.470 -0.001 0.000 0.229 54 S C -0.433 174.109 174.600 -0.096 0.000 1.052 54 S CA 2.227 60.365 58.200 -0.103 0.000 1.084 54 S CB -1.645 61.521 63.200 -0.057 0.000 0.950 54 S HN 0.442 nan 8.310 nan 0.000 0.440 55 P HA -0.011 nan 4.420 nan 0.000 0.220 55 P C 1.193 178.474 177.300 -0.031 0.000 1.148 55 P CA 0.643 63.725 63.100 -0.030 0.000 0.803 55 P CB -0.102 31.599 31.700 0.002 0.000 0.782 56 L N 0.553 121.743 121.223 -0.055 0.000 1.955 56 L HA -0.149 4.191 4.340 -0.001 0.000 0.213 56 L C 2.698 179.508 176.870 -0.101 0.000 1.072 56 L CA 2.357 57.179 54.840 -0.030 0.000 0.755 56 L CB -2.033 39.925 42.059 -0.169 0.000 0.888 56 L HN -0.073 nan 8.230 nan 0.000 0.432 57 A N -1.387 121.234 122.820 -0.331 0.000 2.032 57 A HA -0.229 4.090 4.320 -0.001 0.000 0.221 57 A C 2.149 179.515 177.584 -0.363 0.000 1.165 57 A CA 1.374 53.072 52.037 -0.564 0.000 0.645 57 A CB -0.433 17.860 19.000 -1.178 0.000 0.807 57 A HN 0.538 nan 8.150 nan 0.000 0.453 58 Q N -0.405 119.280 119.800 -0.191 0.000 2.172 58 Q HA -0.039 4.301 4.340 -0.001 0.000 0.200 58 Q C 2.055 178.054 176.000 -0.001 0.000 0.964 58 Q CA 1.104 56.864 55.803 -0.072 0.000 0.855 58 Q CB -0.428 28.286 28.738 -0.039 0.000 0.918 58 Q HN 0.808 nan 8.270 nan 0.000 0.444 59 I N 0.588 121.181 120.570 0.038 0.000 2.179 59 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 59 I C 2.107 178.278 176.117 0.090 0.000 1.088 59 I CA 1.447 62.790 61.300 0.072 0.000 1.357 59 I CB -0.569 37.485 38.000 0.091 0.000 1.051 59 I HN 0.126 nan 8.210 nan 0.000 0.409 60 T N 0.126 114.749 114.554 0.115 0.000 2.720 60 T HA -0.162 4.188 4.350 -0.001 0.000 0.268 60 T C 1.818 176.579 174.700 0.101 0.000 1.037 60 T CA 1.190 63.367 62.100 0.129 0.000 1.144 60 T CB -0.218 68.734 68.868 0.140 0.000 0.864 60 T HN 0.322 nan 8.240 nan 0.000 0.444 61 E N 1.266 121.510 120.200 0.074 0.000 2.077 61 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 61 E C 2.366 179.025 176.600 0.099 0.000 0.989 61 E CA 1.185 57.639 56.400 0.089 0.000 0.800 61 E CB -0.216 29.532 29.700 0.080 0.000 0.746 61 E HN 0.575 nan 8.360 nan 0.000 0.452 62 Q N 0.293 120.145 119.800 0.086 0.000 2.172 62 Q HA -0.109 4.231 4.340 -0.001 0.000 0.200 62 Q C 2.200 178.268 176.000 0.114 0.000 0.964 62 Q CA 0.936 56.803 55.803 0.108 0.000 0.855 62 Q CB 0.062 28.845 28.738 0.075 0.000 0.918 62 Q HN 0.294 nan 8.270 nan 0.000 0.444 63 Q N -0.394 119.467 119.800 0.103 0.000 2.050 63 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 63 Q C 2.064 178.092 176.000 0.047 0.000 0.980 63 Q CA 1.380 57.241 55.803 0.097 0.000 0.840 63 Q CB -0.141 28.687 28.738 0.149 0.000 0.898 63 Q HN 0.403 nan 8.270 nan 0.000 0.424 64 A N 0.548 123.409 122.820 0.067 0.000 1.873 64 A HA -0.223 4.097 4.320 -0.001 0.000 0.215 64 A C 1.946 179.551 177.584 0.036 0.000 1.186 64 A CA 1.520 53.582 52.037 0.042 0.000 0.616 64 A CB -0.901 18.140 19.000 0.069 0.000 0.823 64 A HN 0.493 nan 8.150 nan 0.000 0.442 65 H N 0.329 119.397 119.070 -0.003 0.000 2.321 65 H HA -0.105 4.450 4.556 -0.001 0.000 0.300 65 H C 1.829 177.151 175.328 -0.011 0.000 1.087 65 H CA 1.944 57.986 56.048 -0.009 0.000 1.319 65 H CB -0.277 29.483 29.762 -0.003 0.000 1.379 65 H HN 0.630 nan 8.280 nan 0.000 0.501 66 N N 0.212 118.871 118.700 -0.068 0.000 2.166 66 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 66 N C 2.102 177.531 175.510 -0.135 0.000 1.019 66 N CA 0.713 53.691 53.050 -0.121 0.000 0.856 66 N CB 0.048 38.525 38.487 -0.017 0.000 0.993 66 N HN 0.167 nan 8.380 nan 0.000 0.426 67 L N 1.928 123.075 121.223 -0.126 0.000 2.093 67 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 67 L C 2.222 178.989 176.870 -0.171 0.000 1.085 67 L CA 1.647 56.393 54.840 -0.158 0.000 0.755 67 L CB -0.597 41.342 42.059 -0.200 0.000 0.904 67 L HN 0.148 nan 8.230 nan 0.000 0.435 68 E N -1.055 119.047 120.200 -0.163 0.000 2.031 68 E HA -0.299 4.050 4.350 -0.001 0.000 0.193 68 E C 2.104 178.628 176.600 -0.127 0.000 0.994 68 E CA 1.386 57.708 56.400 -0.131 0.000 0.800 68 E CB -0.295 29.344 29.700 -0.101 0.000 0.752 68 E HN 0.616 nan 8.360 nan 0.000 0.447 69 Q N 0.513 120.185 119.800 -0.213 0.000 2.061 69 Q HA -0.266 4.074 4.340 -0.001 0.000 0.204 69 Q C 2.100 178.076 176.000 -0.040 0.000 0.984 69 Q CA 1.836 57.543 55.803 -0.161 0.000 0.846 69 Q CB -0.570 28.012 28.738 -0.260 0.000 0.902 69 Q HN 0.576 nan 8.270 nan 0.000 0.421 70 H N -0.089 118.891 119.070 -0.149 0.000 2.357 70 H HA -0.050 4.506 4.556 -0.001 0.000 0.301 70 H C 2.349 177.608 175.328 -0.115 0.000 1.082 70 H CA 1.201 57.178 56.048 -0.120 0.000 1.342 70 H CB 0.149 29.831 29.762 -0.134 0.000 1.389 70 H HN 0.247 nan 8.280 nan 0.000 0.511 71 L N 0.632 121.752 121.223 -0.172 0.000 2.046 71 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 71 L C 2.030 178.869 176.870 -0.052 0.000 1.077 71 L CA 0.957 55.654 54.840 -0.239 0.000 0.747 71 L CB -0.283 41.468 42.059 -0.513 0.000 0.896 71 L HN 0.292 nan 8.230 nan 0.000 0.432 72 N N -0.416 118.298 118.700 0.022 0.000 2.512 72 N HA -0.172 4.567 4.740 -0.001 0.000 0.183 72 N C 1.638 177.147 175.510 -0.001 0.000 1.073 72 N CA 0.766 53.859 53.050 0.071 0.000 0.911 72 N CB 0.102 38.630 38.487 0.068 0.000 0.964 72 N HN 0.405 nan 8.380 nan 0.000 0.447 73 E N 1.045 121.210 120.200 -0.059 0.000 2.127 73 E HA 0.047 4.396 4.350 -0.001 0.000 0.191 73 E C 1.909 178.444 176.600 -0.110 0.000 0.964 73 E CA 0.365 56.725 56.400 -0.068 0.000 0.832 73 E CB -0.115 29.557 29.700 -0.046 0.000 0.790 73 E HN 0.415 nan 8.360 nan 0.000 0.465 74 I N -0.736 119.705 120.570 -0.215 0.000 2.617 74 I HA 0.030 4.200 4.170 -0.001 0.000 0.256 74 I C 0.051 176.107 176.117 -0.103 0.000 1.167 74 I CA 0.116 61.291 61.300 -0.207 0.000 1.469 74 I CB -0.210 37.575 38.000 -0.358 0.000 1.098 74 I HN 0.012 nan 8.210 nan 0.000 0.436 75 Q N -0.120 119.642 119.800 -0.063 0.000 2.423 75 Q HA 0.367 4.707 4.340 -0.001 0.000 0.278 75 Q C -0.598 175.403 176.000 0.002 0.000 1.097 75 Q CA -0.716 55.077 55.803 -0.016 0.000 0.809 75 Q CB 1.643 30.388 28.738 0.012 0.000 1.391 75 Q HN 0.115 nan 8.270 nan 0.000 0.428 76 D N 0.280 120.678 120.400 -0.003 0.000 2.440 76 D HA 0.100 4.739 4.640 -0.001 0.000 0.216 76 D C 0.003 176.295 176.300 -0.014 0.000 1.150 76 D CA 0.234 54.230 54.000 -0.007 0.000 0.832 76 D CB 0.696 41.490 40.800 -0.011 0.000 0.992 76 D HN 0.722 nan 8.370 nan 0.000 0.502 77 E N -0.394 119.799 120.200 -0.012 0.000 2.042 77 E HA 0.090 4.439 4.350 -0.001 0.000 0.189 77 E C 0.526 177.083 176.600 -0.072 0.000 0.974 77 E CA 0.645 57.027 56.400 -0.031 0.000 0.806 77 E CB 0.856 30.545 29.700 -0.019 0.000 0.769 77 E HN 0.286 nan 8.360 nan 0.000 0.451 78 I N 0.742 121.253 120.570 -0.098 0.000 2.474 78 I HA 0.185 4.354 4.170 -0.001 0.000 0.294 78 I C -0.436 175.528 176.117 -0.255 0.000 1.005 78 I CA -0.505 60.631 61.300 -0.274 0.000 1.113 78 I CB 2.249 39.913 38.000 -0.559 0.000 1.289 78 I HN -0.212 nan 8.210 nan 0.000 0.436 79 T N 5.769 120.159 114.554 -0.274 0.000 2.753 79 T HA 0.490 4.839 4.350 -0.001 0.000 0.297 79 T C -0.451 174.125 174.700 -0.208 0.000 0.981 79 T CA -0.207 61.812 62.100 -0.135 0.000 0.956 79 T CB -0.003 68.823 68.868 -0.071 0.000 0.936 79 T HN 0.115 nan 8.240 nan 0.000 0.463 80 F N 2.409 122.352 119.950 -0.011 0.000 2.379 80 F HA 0.532 5.058 4.527 -0.001 0.000 0.332 80 F C 0.853 176.658 175.800 0.008 0.000 1.096 80 F CA -0.790 57.213 58.000 0.005 0.000 1.105 80 F CB 1.161 40.153 39.000 -0.013 0.000 1.189 80 F HN 0.147 nan 8.300 nan 0.000 0.515 81 K N 2.047 122.592 120.400 0.243 0.000 2.545 81 K HA 0.674 4.993 4.320 -0.001 0.000 0.252 81 K C -1.199 175.490 176.600 0.148 0.000 0.948 81 K CA -0.604 55.759 56.287 0.127 0.000 0.827 81 K CB 1.451 34.021 32.500 0.116 0.000 1.128 81 K HN 0.757 nan 8.250 nan 0.000 0.429 82 A N 3.643 126.472 122.820 0.014 0.000 2.388 82 A HA 0.443 4.762 4.320 -0.001 0.000 0.257 82 A C -1.342 176.152 177.584 -0.149 0.000 1.095 82 A CA 0.052 52.111 52.037 0.036 0.000 0.791 82 A CB 0.057 19.063 19.000 0.009 0.000 1.029 82 A HN 0.644 nan 8.150 nan 0.000 0.489 83 Y N 1.348 121.681 120.300 0.055 0.000 2.331 83 Y HA 0.418 4.968 4.550 -0.001 0.000 0.326 83 Y C -0.072 175.854 175.900 0.043 0.000 1.020 83 Y CA -0.453 57.675 58.100 0.046 0.000 1.136 83 Y CB 1.603 40.090 38.460 0.045 0.000 1.157 83 Y HN 0.535 nan 8.280 nan 0.000 0.444 84 I N 3.123 123.786 120.570 0.156 0.000 2.395 84 I HA 0.529 4.698 4.170 -0.001 0.000 0.289 84 I C 0.592 176.768 176.117 0.098 0.000 1.023 84 I CA -0.269 61.101 61.300 0.116 0.000 1.350 84 I CB 1.164 39.224 38.000 0.101 0.000 1.409 84 I HN 0.834 nan 8.210 nan 0.000 0.507 85 G N 7.441 116.284 108.800 0.072 0.000 2.644 85 G HA2 0.677 4.637 3.960 -0.001 0.000 0.300 85 G HA3 0.677 4.637 3.960 -0.001 0.000 0.300 85 G C -0.971 173.914 174.900 -0.025 0.000 1.395 85 G CA -0.418 44.702 45.100 0.035 0.000 0.964 85 G HN 0.405 nan 8.290 nan 0.000 0.511 86 L N 1.842 123.057 121.223 -0.014 0.000 2.334 86 L HA 0.474 4.813 4.340 -0.001 0.000 0.273 86 L C 1.566 178.378 176.870 -0.096 0.000 1.013 86 L CA -0.996 53.811 54.840 -0.056 0.000 0.816 86 L CB 2.573 44.650 42.059 0.031 0.000 1.278 86 L HN 0.600 nan 8.230 nan 0.000 0.431 87 K N 0.446 120.669 120.400 -0.295 0.000 2.025 87 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 87 K C 0.906 177.174 176.600 -0.554 0.000 1.049 87 K CA 1.634 57.640 56.287 -0.468 0.000 0.933 87 K CB 0.133 32.258 32.500 -0.624 0.000 0.714 87 K HN 0.681 nan 8.250 nan 0.000 0.438 88 H N -1.327 117.604 119.070 -0.232 0.000 2.893 88 H HA 0.293 4.847 4.556 -0.002 0.000 0.270 88 H C -0.607 174.682 175.328 -0.066 0.000 1.095 88 H CA -0.592 55.233 56.048 -0.372 0.000 1.186 88 H CB 1.031 30.613 29.762 -0.299 0.000 1.562 88 H HN -0.022 nan 8.280 nan 0.000 0.536 89 I N 0.817 121.504 120.570 0.195 0.000 2.828 89 I HA 0.186 4.355 4.170 -0.001 0.000 0.302 89 I C -0.031 175.952 176.117 -0.224 0.000 1.101 89 I CA -0.803 60.563 61.300 0.110 0.000 1.031 89 I CB 2.440 40.504 38.000 0.108 0.000 1.231 89 I HN 0.149 nan 8.210 nan 0.000 0.427 90 E N 5.395 125.276 120.200 -0.531 0.000 2.331 90 E HA 0.268 4.618 4.350 -0.001 0.000 0.272 90 E C -2.181 174.167 176.600 -0.421 0.000 1.036 90 E CA -1.455 54.461 56.400 -0.807 0.000 0.864 90 E CB 0.857 30.093 29.700 -0.774 0.000 1.035 90 E HN 0.263 nan 8.360 nan 0.000 0.408 91 P HA 0.061 nan 4.420 nan 0.000 0.276 91 P C -0.900 176.254 177.300 -0.242 0.000 1.235 91 P CA -0.041 62.867 63.100 -0.320 0.000 0.772 91 P CB 0.369 31.987 31.700 -0.136 0.000 0.871 92 F N 1.738 121.669 119.950 -0.031 0.000 2.440 92 F HA 0.165 4.693 4.527 0.002 0.000 0.323 92 F C 2.365 178.143 175.800 -0.036 0.000 1.192 92 F CA -0.528 57.442 58.000 -0.050 0.000 1.252 92 F CB -0.549 38.436 39.000 -0.025 0.000 1.214 92 F HN 0.247 nan 8.300 nan 0.000 0.578 93 I N 0.226 120.890 120.570 0.157 0.000 2.185 93 I HA -0.326 3.844 4.170 -0.001 0.000 0.246 93 I C 1.893 178.056 176.117 0.076 0.000 1.088 93 I CA 1.644 62.983 61.300 0.065 0.000 1.347 93 I CB -0.298 37.708 38.000 0.010 0.000 1.041 93 I HN 0.629 nan 8.210 nan 0.000 0.415 94 E N 0.629 120.890 120.200 0.100 0.000 2.072 94 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 94 E C 1.807 178.452 176.600 0.076 0.000 0.985 94 E CA 1.162 57.605 56.400 0.072 0.000 0.801 94 E CB -0.232 29.512 29.700 0.072 0.000 0.750 94 E HN 0.433 nan 8.360 nan 0.000 0.452 95 D N 0.393 120.864 120.400 0.118 0.000 2.104 95 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 95 D C 1.848 178.186 176.300 0.064 0.000 0.994 95 D CA 1.575 55.626 54.000 0.085 0.000 0.830 95 D CB -0.366 40.468 40.800 0.058 0.000 0.959 95 D HN 0.218 nan 8.370 nan 0.000 0.452 96 A N 0.618 123.479 122.820 0.069 0.000 1.972 96 A HA -0.098 4.221 4.320 -0.001 0.000 0.219 96 A C 2.516 180.099 177.584 -0.003 0.000 1.169 96 A CA 0.944 53.033 52.037 0.087 0.000 0.635 96 A CB -0.529 18.539 19.000 0.113 0.000 0.810 96 A HN 0.149 nan 8.150 nan 0.000 0.446 97 V N -0.411 119.498 119.914 -0.009 0.000 2.379 97 V HA -0.164 3.955 4.120 -0.001 0.000 0.245 97 V C 3.026 179.101 176.094 -0.032 0.000 1.044 97 V CA 1.663 63.933 62.300 -0.050 0.000 1.036 97 V CB -0.999 30.809 31.823 -0.025 0.000 0.664 97 V HN 0.594 nan 8.190 nan 0.000 0.453 98 A N -0.301 122.524 122.820 0.008 0.000 1.933 98 A HA -0.286 4.034 4.320 -0.001 0.000 0.218 98 A C 2.268 179.896 177.584 0.073 0.000 1.175 98 A CA 2.109 54.173 52.037 0.046 0.000 0.628 98 A CB -0.474 18.555 19.000 0.048 0.000 0.814 98 A HN 0.635 nan 8.150 nan 0.000 0.444 99 E N -0.686 119.542 120.200 0.046 0.000 2.107 99 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 99 E C 2.043 178.640 176.600 -0.006 0.000 0.982 99 E CA 1.064 57.510 56.400 0.077 0.000 0.809 99 E CB -0.186 29.617 29.700 0.172 0.000 0.756 99 E HN 0.655 nan 8.360 nan 0.000 0.459 100 M N 0.026 119.460 119.600 -0.276 0.000 2.117 100 M HA -0.169 4.311 4.480 -0.001 0.000 0.262 100 M C 2.496 178.708 176.300 -0.147 0.000 1.065 100 M CA 1.411 56.397 55.300 -0.524 0.000 1.114 100 M CB -0.673 31.517 32.600 -0.683 0.000 1.361 100 M HN 0.318 nan 8.290 nan 0.000 0.408 101 H N 0.921 119.905 119.070 -0.143 0.000 2.321 101 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 101 H C 2.100 177.405 175.328 -0.038 0.000 1.087 101 H CA 1.819 57.823 56.048 -0.074 0.000 1.319 101 H CB -0.040 29.689 29.762 -0.054 0.000 1.379 101 H HN 0.277 nan 8.280 nan 0.000 0.501 102 K N 0.246 120.620 120.400 -0.043 0.000 2.152 102 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 102 K C 1.127 177.687 176.600 -0.067 0.000 1.048 102 K CA 1.791 58.037 56.287 -0.068 0.000 0.933 102 K CB 0.019 32.535 32.500 0.026 0.000 0.721 102 K HN 0.294 nan 8.250 nan 0.000 0.447 103 D N -0.713 119.675 120.400 -0.021 0.000 2.363 103 D HA 0.017 4.657 4.640 -0.001 0.000 0.220 103 D C 0.948 177.235 176.300 -0.022 0.000 0.994 103 D CA 1.077 55.088 54.000 0.019 0.000 0.890 103 D CB 0.398 41.275 40.800 0.129 0.000 0.906 103 D HN 0.541 nan 8.370 nan 0.000 0.530 104 G N 0.348 109.094 108.800 -0.090 0.000 2.141 104 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.231 104 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.231 104 G C 0.246 175.110 174.900 -0.059 0.000 0.984 104 G CA -0.381 44.664 45.100 -0.092 0.000 0.660 104 G HN 0.231 nan 8.290 nan 0.000 0.525 105 I N 2.100 122.639 120.570 -0.052 0.000 2.556 105 I HA 0.231 4.401 4.170 -0.001 0.000 0.284 105 I C 1.849 177.949 176.117 -0.029 0.000 1.114 105 I CA 1.341 62.619 61.300 -0.038 0.000 1.418 105 I CB 0.877 38.834 38.000 -0.071 0.000 1.394 105 I HN 0.345 nan 8.210 nan 0.000 0.552 106 T N 1.769 116.311 114.554 -0.020 0.000 2.969 106 T HA 0.269 4.619 4.350 -0.001 0.000 0.250 106 T C 0.526 175.224 174.700 -0.003 0.000 1.021 106 T CA -0.094 62.004 62.100 -0.003 0.000 1.003 106 T CB 0.460 69.323 68.868 -0.007 0.000 1.040 106 T HN 0.562 nan 8.240 nan 0.000 0.492 107 E N 0.433 120.625 120.200 -0.013 0.000 2.272 107 E HA 0.719 5.068 4.350 -0.001 0.000 0.269 107 E C -1.477 175.122 176.600 -0.001 0.000 0.877 107 E CA -1.010 55.386 56.400 -0.007 0.000 0.755 107 E CB 2.355 32.044 29.700 -0.017 0.000 1.192 107 E HN 0.454 nan 8.360 nan 0.000 0.422 108 A N 1.985 124.816 122.820 0.019 0.000 2.549 108 A HA 0.603 4.923 4.320 -0.001 0.000 0.297 108 A C -1.625 176.003 177.584 0.073 0.000 1.061 108 A CA -0.608 51.457 52.037 0.047 0.000 0.690 108 A CB 1.920 20.929 19.000 0.015 0.000 1.287 108 A HN 0.370 nan 8.150 nan 0.000 0.402 109 V N 2.151 122.136 119.914 0.119 0.000 2.495 109 V HA 0.805 4.924 4.120 -0.001 0.000 0.298 109 V C -0.012 176.143 176.094 0.101 0.000 1.031 109 V CA 0.331 62.700 62.300 0.116 0.000 0.871 109 V CB 1.771 33.690 31.823 0.160 0.000 0.988 109 V HN 1.601 nan 8.190 nan 0.000 0.432 110 S N 7.065 122.816 115.700 0.085 0.000 2.566 110 S HA 0.847 5.316 4.470 -0.001 0.000 0.298 110 S C -0.784 173.868 174.600 0.086 0.000 1.083 110 S CA -0.709 57.545 58.200 0.089 0.000 0.978 110 S CB 1.950 65.212 63.200 0.103 0.000 1.073 110 S HN 1.073 nan 8.310 nan 0.000 0.491 111 I N 1.497 122.119 120.570 0.088 0.000 2.752 111 I HA 0.592 4.761 4.170 -0.001 0.000 0.295 111 I C -1.740 174.487 176.117 0.184 0.000 1.219 111 I CA -0.910 60.450 61.300 0.100 0.000 1.030 111 I CB 2.007 39.966 38.000 -0.068 0.000 1.259 111 I HN 0.636 nan 8.210 nan 0.000 0.423 112 V N 7.290 127.398 119.914 0.323 0.000 2.532 112 V HA 0.323 4.443 4.120 -0.001 0.000 0.295 112 V C 0.400 176.795 176.094 0.502 0.000 1.041 112 V CA -0.602 61.935 62.300 0.395 0.000 0.926 112 V CB 1.725 33.804 31.823 0.426 0.000 0.992 112 V HN 0.554 nan 8.190 nan 0.000 0.457 113 L N 4.445 125.924 121.223 0.427 0.000 2.727 113 L HA 0.529 4.869 4.340 -0.001 0.000 0.237 113 L C 0.413 177.557 176.870 0.457 0.000 1.370 113 L CA 0.150 55.285 54.840 0.493 0.000 1.248 113 L CB -0.258 42.020 42.059 0.364 0.000 1.556 113 L HN 0.751 nan 8.230 nan 0.000 0.420 114 A N 0.311 123.379 122.820 0.413 0.000 2.550 114 A HA 0.529 4.849 4.320 -0.001 0.000 0.282 114 A C -2.215 175.153 177.584 -0.360 0.000 1.071 114 A CA -0.783 51.310 52.037 0.094 0.000 0.838 114 A CB 1.156 20.241 19.000 0.143 0.000 1.361 114 A HN 0.049 nan 8.150 nan 0.000 0.408 115 P HA -0.082 nan 4.420 nan 0.000 0.220 115 P C 0.093 176.866 177.300 -0.878 0.000 1.148 115 P CA 1.367 63.272 63.100 -1.991 0.000 0.803 115 P CB -0.135 30.494 31.700 -1.785 0.000 0.782 116 H N -1.378 117.599 119.070 -0.155 0.000 2.473 116 H HA 0.344 4.899 4.556 -0.001 0.000 0.327 116 H C -0.200 175.274 175.328 0.243 0.000 1.105 116 H CA -0.941 55.191 56.048 0.140 0.000 1.280 116 H CB 0.116 29.966 29.762 0.146 0.000 1.450 116 H HN -0.065 nan 8.280 nan 0.000 0.492 117 F N 2.650 122.771 119.950 0.285 0.000 2.459 117 F HA 0.365 4.891 4.527 -0.001 0.000 0.346 117 F C 0.223 176.153 175.800 0.217 0.000 1.128 117 F CA 0.152 58.264 58.000 0.188 0.000 1.268 117 F CB 0.558 39.655 39.000 0.162 0.000 1.161 117 F HN 0.641 nan 8.300 nan 0.000 0.583 118 S N 1.861 117.075 115.700 -0.810 0.000 2.552 118 S HA 0.242 4.711 4.470 -0.001 0.000 0.272 118 S C 0.168 174.192 174.600 -0.960 0.000 1.150 118 S CA -0.194 57.622 58.200 -0.641 0.000 0.849 118 S CB 0.923 63.641 63.200 -0.803 0.000 1.113 118 S HN 0.866 nan 8.310 nan 0.000 0.458 119 T N -0.011 114.199 114.554 -0.573 0.000 2.821 119 T HA 0.032 4.381 4.350 -0.001 0.000 0.267 119 T C 1.283 175.629 174.700 -0.589 0.000 1.046 119 T CA 1.075 62.832 62.100 -0.573 0.000 1.139 119 T CB -0.700 67.848 68.868 -0.534 0.000 0.871 119 T HN 0.479 nan 8.240 nan 0.000 0.454 120 F N 1.735 121.414 119.950 -0.451 0.000 2.259 120 F HA 0.191 4.716 4.527 -0.003 0.000 0.298 120 F C 2.658 178.189 175.800 -0.448 0.000 1.088 120 F CA 0.356 58.132 58.000 -0.372 0.000 1.358 120 F CB -0.318 38.502 39.000 -0.299 0.000 1.040 120 F HN 0.177 nan 8.300 nan 0.000 0.505 121 S N -0.710 114.738 115.700 -0.419 0.000 2.500 121 S HA 0.024 4.493 4.470 -0.001 0.000 0.174 121 S C 2.126 176.016 174.600 -1.184 0.000 0.857 121 S CA 0.480 58.236 58.200 -0.742 0.000 0.905 121 S CB -0.654 62.299 63.200 -0.412 0.000 0.819 121 S HN -0.054 nan 8.310 nan 0.000 0.557 122 V N 2.546 122.009 119.914 -0.752 0.000 2.220 122 V HA -0.265 3.855 4.120 -0.001 0.000 0.250 122 V C 2.651 178.471 176.094 -0.458 0.000 1.056 122 V CA 2.412 64.400 62.300 -0.520 0.000 1.016 122 V CB -0.971 30.651 31.823 -0.334 0.000 0.639 122 V HN 0.420 nan 8.190 nan 0.000 0.446 123 Q N 0.216 119.650 119.800 -0.610 0.000 2.152 123 Q HA -0.219 4.120 4.340 -0.001 0.000 0.206 123 Q C 2.421 178.299 176.000 -0.204 0.000 0.985 123 Q CA 2.318 57.950 55.803 -0.285 0.000 0.863 123 Q CB -0.729 27.850 28.738 -0.266 0.000 0.904 123 Q HN 0.640 nan 8.270 nan 0.000 0.422 124 S N -1.362 114.152 115.700 -0.310 0.000 2.382 124 S HA -0.141 4.328 4.470 -0.001 0.000 0.228 124 S C 1.528 176.163 174.600 0.059 0.000 1.027 124 S CA 1.130 59.236 58.200 -0.156 0.000 0.991 124 S CB -0.341 62.763 63.200 -0.161 0.000 0.823 124 S HN 0.544 nan 8.310 nan 0.000 0.469 125 Y N 2.077 122.361 120.300 -0.028 0.000 2.153 125 Y HA 0.099 4.648 4.550 -0.002 0.000 0.289 125 Y C 2.344 178.255 175.900 0.017 0.000 1.127 125 Y CA 0.567 58.670 58.100 0.006 0.000 1.131 125 Y CB -1.572 36.908 38.460 0.035 0.000 0.995 125 Y HN 0.395 nan 8.280 nan 0.000 0.505 126 N N 0.250 119.064 118.700 0.190 0.000 2.061 126 N HA -0.224 4.515 4.740 -0.001 0.000 0.193 126 N C 2.010 177.571 175.510 0.085 0.000 1.030 126 N CA 1.339 54.467 53.050 0.130 0.000 0.856 126 N CB -0.181 38.380 38.487 0.122 0.000 1.023 126 N HN 0.290 nan 8.380 nan 0.000 0.424 127 K N 1.806 122.241 120.400 0.058 0.000 2.002 127 K HA -0.132 4.188 4.320 -0.001 0.000 0.209 127 K C 2.059 178.677 176.600 0.030 0.000 1.048 127 K CA 1.195 57.499 56.287 0.029 0.000 0.930 127 K CB -0.030 32.467 32.500 -0.006 0.000 0.714 127 K HN 0.093 nan 8.250 nan 0.000 0.438 128 R N -0.070 120.457 120.500 0.045 0.000 2.105 128 R HA -0.130 4.209 4.340 -0.001 0.000 0.239 128 R C 2.358 178.678 176.300 0.034 0.000 1.135 128 R CA 1.397 57.520 56.100 0.037 0.000 0.967 128 R CB -0.282 30.051 30.300 0.054 0.000 0.861 128 R HN 0.326 nan 8.270 nan 0.000 0.442 129 A N 1.063 123.913 122.820 0.051 0.000 1.873 129 A HA -0.151 4.169 4.320 -0.001 0.000 0.215 129 A C 1.856 179.453 177.584 0.021 0.000 1.186 129 A CA 1.256 53.317 52.037 0.039 0.000 0.616 129 A CB -0.211 18.825 19.000 0.060 0.000 0.823 129 A HN 0.173 nan 8.150 nan 0.000 0.442 130 K N -0.358 120.059 120.400 0.028 0.000 2.283 130 K HA -0.098 4.221 4.320 -0.001 0.000 0.202 130 K C 1.850 178.450 176.600 0.001 0.000 1.048 130 K CA 1.341 57.638 56.287 0.016 0.000 0.948 130 K CB -0.062 32.453 32.500 0.025 0.000 0.742 130 K HN 0.611 nan 8.250 nan 0.000 0.458 131 E N 0.309 120.509 120.200 0.001 0.000 2.112 131 E HA -0.164 4.185 4.350 -0.001 0.000 0.190 131 E C 1.799 178.386 176.600 -0.023 0.000 0.979 131 E CA 0.727 57.121 56.400 -0.010 0.000 0.814 131 E CB 0.209 29.905 29.700 -0.007 0.000 0.762 131 E HN 0.172 nan 8.360 nan 0.000 0.460 132 E N 0.983 121.169 120.200 -0.022 0.000 2.208 132 E HA -0.081 4.269 4.350 -0.001 0.000 0.193 132 E C 1.701 178.256 176.600 -0.075 0.000 0.988 132 E CA 1.103 57.479 56.400 -0.040 0.000 0.828 132 E CB -0.050 29.635 29.700 -0.024 0.000 0.763 132 E HN 0.208 nan 8.360 nan 0.000 0.478 133 A N 0.640 123.425 122.820 -0.059 0.000 1.930 133 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 133 A C 2.011 179.546 177.584 -0.082 0.000 1.175 133 A CA 1.503 53.494 52.037 -0.076 0.000 0.627 133 A CB -0.455 18.525 19.000 -0.033 0.000 0.815 133 A HN 0.332 nan 8.150 nan 0.000 0.443 134 E N -0.353 119.816 120.200 -0.052 0.000 2.072 134 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 134 E C 2.061 178.626 176.600 -0.059 0.000 0.985 134 E CA 1.262 57.636 56.400 -0.042 0.000 0.801 134 E CB -0.147 29.539 29.700 -0.024 0.000 0.750 134 E HN 0.649 nan 8.360 nan 0.000 0.452 135 K N 1.050 121.409 120.400 -0.068 0.000 2.097 135 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 135 K C 2.048 178.578 176.600 -0.117 0.000 1.049 135 K CA 0.967 57.211 56.287 -0.072 0.000 0.933 135 K CB 0.034 32.498 32.500 -0.061 0.000 0.717 135 K HN 0.094 nan 8.250 nan 0.000 0.442 136 L N -0.207 120.891 121.223 -0.209 0.000 2.095 136 L HA 0.086 4.425 4.340 -0.001 0.000 0.204 136 L C 0.893 177.593 176.870 -0.285 0.000 1.080 136 L CA 0.551 55.142 54.840 -0.415 0.000 0.759 136 L CB -0.485 41.053 42.059 -0.869 0.000 0.914 136 L HN 0.513 nan 8.230 nan 0.000 0.439 137 G N -1.091 107.611 108.800 -0.163 0.000 2.777 137 G HA2 0.132 4.092 3.960 -0.001 0.000 0.686 137 G HA3 0.132 4.092 3.960 -0.001 0.000 0.686 137 G C 0.497 175.436 174.900 0.066 0.000 1.177 137 G CA -0.395 44.689 45.100 -0.027 0.000 0.775 137 G HN 0.700 nan 8.290 nan 0.000 0.613 138 G N -1.238 107.596 108.800 0.056 0.000 2.176 138 G HA2 0.193 4.153 3.960 -0.001 0.000 0.252 138 G HA3 0.193 4.153 3.960 -0.001 0.000 0.252 138 G C 0.153 175.102 174.900 0.082 0.000 1.024 138 G CA 1.038 46.182 45.100 0.073 0.000 0.755 138 G HN 2.333 nan 8.290 nan 0.000 0.507 139 L N 0.706 121.964 121.223 0.059 0.000 2.541 139 L HA 0.775 5.115 4.340 -0.001 0.000 0.266 139 L C -0.159 176.721 176.870 0.016 0.000 0.966 139 L CA 0.175 55.042 54.840 0.045 0.000 0.871 139 L CB 2.011 44.113 42.059 0.071 0.000 1.232 139 L HN 0.605 nan 8.230 nan 0.000 0.408 140 T N 5.001 119.563 114.554 0.013 0.000 2.779 140 T HA 0.731 5.080 4.350 -0.001 0.000 0.280 140 T C -0.354 174.355 174.700 0.016 0.000 0.987 140 T CA -0.392 61.716 62.100 0.012 0.000 0.966 140 T CB 0.547 69.422 68.868 0.012 0.000 0.933 140 T HN 0.500 nan 8.240 nan 0.000 0.442 141 I N 4.005 124.588 120.570 0.021 0.000 2.354 141 I HA 0.309 4.479 4.170 -0.001 0.000 0.292 141 I C 0.274 176.417 176.117 0.043 0.000 0.989 141 I CA -0.792 60.528 61.300 0.033 0.000 1.188 141 I CB 2.082 40.102 38.000 0.034 0.000 1.342 141 I HN 0.618 nan 8.210 nan 0.000 0.457 142 T N 4.536 119.121 114.554 0.052 0.000 2.753 142 T HA 0.300 4.650 4.350 -0.001 0.000 0.297 142 T C -0.067 174.675 174.700 0.071 0.000 0.981 142 T CA -0.457 61.677 62.100 0.057 0.000 0.956 142 T CB 0.690 69.590 68.868 0.054 0.000 0.936 142 T HN 0.485 nan 8.240 nan 0.000 0.463 143 S N 2.504 118.253 115.700 0.080 0.000 2.462 143 S HA 0.455 4.924 4.470 -0.001 0.000 0.294 143 S C 0.374 175.046 174.600 0.120 0.000 1.144 143 S CA -0.802 57.461 58.200 0.105 0.000 1.088 143 S CB 1.236 64.508 63.200 0.120 0.000 1.009 143 S HN 0.495 nan 8.310 nan 0.000 0.484 144 V N 3.377 123.371 119.914 0.134 0.000 2.637 144 V HA 0.123 4.242 4.120 -0.001 0.000 0.296 144 V C 0.990 177.231 176.094 0.245 0.000 1.046 144 V CA 0.375 62.776 62.300 0.168 0.000 1.066 144 V CB 0.930 32.843 31.823 0.150 0.000 0.968 144 V HN 0.988 nan 8.190 nan 0.000 0.483 145 E N 1.697 122.057 120.200 0.266 0.000 2.399 145 E HA 0.162 4.511 4.350 -0.001 0.000 0.205 145 E C 0.253 177.107 176.600 0.424 0.000 0.906 145 E CA 0.494 57.114 56.400 0.367 0.000 0.998 145 E CB 0.971 30.840 29.700 0.282 0.000 1.002 145 E HN 0.820 nan 8.360 nan 0.000 0.501 146 S N -0.450 115.445 115.700 0.324 0.000 2.552 146 S HA 0.367 4.836 4.470 -0.001 0.000 0.272 146 S C -1.347 173.375 174.600 0.203 0.000 1.150 146 S CA -1.045 57.291 58.200 0.227 0.000 0.849 146 S CB 0.415 63.804 63.200 0.315 0.000 1.113 146 S HN 0.350 nan 8.310 nan 0.000 0.458 147 W N 0.976 122.274 121.300 -0.003 0.000 0.946 147 W HA 0.180 4.839 4.660 -0.001 0.000 0.183 147 W C 0.177 176.615 176.519 -0.134 0.000 0.724 147 W CA -0.378 56.892 57.345 -0.126 0.000 1.066 147 W CB -1.552 27.834 29.460 -0.124 0.000 0.789 147 W HN 0.901 nan 8.180 nan 0.000 0.380 148 Y N 1.958 122.180 120.300 -0.130 0.000 2.403 148 Y HA -0.105 4.444 4.550 -0.001 0.000 0.291 148 Y C 1.632 177.724 175.900 0.320 0.000 1.143 148 Y CA 1.898 60.017 58.100 0.033 0.000 1.257 148 Y CB -0.878 37.484 38.460 -0.164 0.000 0.984 148 Y HN -0.082 nan 8.280 nan 0.000 0.550 149 D N 0.046 120.117 120.400 -0.548 0.000 2.340 149 D HA -0.011 4.629 4.640 -0.001 0.000 0.217 149 D C -0.036 176.267 176.300 0.005 0.000 1.081 149 D CA -0.061 53.786 54.000 -0.254 0.000 0.842 149 D CB -0.476 40.026 40.800 -0.496 0.000 0.934 149 D HN 0.445 nan 8.370 nan 0.000 0.511 150 E N 1.841 122.127 120.200 0.143 0.000 2.292 150 E HA 0.085 4.435 4.350 -0.001 0.000 0.265 150 E C -1.686 175.038 176.600 0.206 0.000 1.093 150 E CA -1.714 54.789 56.400 0.172 0.000 0.922 150 E CB 1.135 30.970 29.700 0.225 0.000 1.001 150 E HN -0.109 nan 8.360 nan 0.000 0.444 151 P HA -0.277 nan 4.420 nan 0.000 0.220 151 P C 0.401 177.789 177.300 0.147 0.000 1.155 151 P CA 2.084 65.253 63.100 0.115 0.000 0.880 151 P CB 0.164 31.909 31.700 0.074 0.000 0.790 152 K N -2.521 117.976 120.400 0.161 0.000 2.148 152 K HA -0.123 4.197 4.320 -0.001 0.000 0.204 152 K C 1.959 178.742 176.600 0.305 0.000 1.050 152 K CA 1.009 57.405 56.287 0.181 0.000 0.942 152 K CB -0.519 32.060 32.500 0.131 0.000 0.724 152 K HN 0.138 nan 8.250 nan 0.000 0.446 153 F N 1.135 121.219 119.950 0.223 0.000 2.149 153 F HA -0.119 4.408 4.527 -0.001 0.000 0.294 153 F C 1.822 177.862 175.800 0.400 0.000 1.095 153 F CA 0.786 59.003 58.000 0.361 0.000 1.276 153 F CB -0.433 38.853 39.000 0.476 0.000 1.023 153 F HN -0.311 nan 8.300 nan 0.000 0.480 154 V N 0.210 120.236 119.914 0.186 0.000 2.287 154 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 154 V C 2.359 178.497 176.094 0.073 0.000 1.053 154 V CA 2.543 64.878 62.300 0.058 0.000 1.027 154 V CB -1.224 30.661 31.823 0.103 0.000 0.646 154 V HN 0.432 nan 8.190 nan 0.000 0.447 155 T N -1.109 113.505 114.554 0.101 0.000 2.833 155 T HA -0.232 4.118 4.350 -0.001 0.000 0.269 155 T C 1.684 176.409 174.700 0.042 0.000 1.054 155 T CA 1.903 64.042 62.100 0.065 0.000 1.135 155 T CB -0.386 68.523 68.868 0.069 0.000 0.869 155 T HN 0.640 nan 8.240 nan 0.000 0.466 156 Y N -0.068 120.221 120.300 -0.018 0.000 2.165 156 Y HA -0.185 4.365 4.550 -0.001 0.000 0.286 156 Y C 1.945 177.708 175.900 -0.229 0.000 1.155 156 Y CA 1.141 59.170 58.100 -0.119 0.000 1.164 156 Y CB -0.345 38.051 38.460 -0.105 0.000 0.978 156 Y HN 0.267 nan 8.280 nan 0.000 0.513 157 W N -1.053 120.207 121.300 -0.067 0.000 2.453 157 W HA -0.076 4.584 4.660 -0.001 0.000 0.289 157 W C 2.403 178.819 176.519 -0.172 0.000 1.215 157 W CA 1.155 58.415 57.345 -0.141 0.000 1.297 157 W CB -0.433 28.935 29.460 -0.152 0.000 1.113 157 W HN -0.191 nan 8.180 nan 0.000 0.551 158 V N 0.869 120.831 119.914 0.080 0.000 2.252 158 V HA -0.351 3.769 4.120 -0.001 0.000 0.249 158 V C 1.758 177.823 176.094 -0.048 0.000 1.056 158 V CA 2.294 64.592 62.300 -0.003 0.000 1.022 158 V CB -0.841 30.970 31.823 -0.019 0.000 0.641 158 V HN 0.091 nan 8.190 nan 0.000 0.445 159 D N -0.585 119.757 120.400 -0.097 0.000 2.144 159 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 159 D C 2.357 178.572 176.300 -0.141 0.000 0.984 159 D CA 0.928 54.855 54.000 -0.121 0.000 0.834 159 D CB -0.319 40.390 40.800 -0.150 0.000 0.955 159 D HN 0.176 nan 8.370 nan 0.000 0.465 160 R N 0.312 120.683 120.500 -0.215 0.000 2.115 160 R HA -0.006 4.334 4.340 -0.001 0.000 0.230 160 R C 2.128 178.431 176.300 0.006 0.000 1.111 160 R CA 0.324 56.320 56.100 -0.173 0.000 0.976 160 R CB -0.531 29.568 30.300 -0.334 0.000 0.870 160 R HN 0.077 nan 8.270 nan 0.000 0.445 161 V N 0.246 120.195 119.914 0.059 0.000 2.407 161 V HA -0.150 3.970 4.120 -0.001 0.000 0.245 161 V C 1.985 178.135 176.094 0.093 0.000 1.041 161 V CA 1.506 63.872 62.300 0.111 0.000 1.040 161 V CB -0.298 31.552 31.823 0.044 0.000 0.671 161 V HN 0.261 nan 8.190 nan 0.000 0.455 162 K N 0.098 120.497 120.400 -0.001 0.000 2.032 162 K HA -0.234 4.085 4.320 -0.001 0.000 0.209 162 K C 2.164 178.781 176.600 0.028 0.000 1.048 162 K CA 1.965 58.245 56.287 -0.010 0.000 0.927 162 K CB -0.189 32.286 32.500 -0.041 0.000 0.712 162 K HN 0.560 nan 8.250 nan 0.000 0.441 163 E N -0.244 119.958 120.200 0.003 0.000 2.077 163 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 163 E C 2.014 178.614 176.600 -0.000 0.000 0.989 163 E CA 1.615 58.011 56.400 -0.006 0.000 0.800 163 E CB -0.072 29.610 29.700 -0.030 0.000 0.746 163 E HN 0.243 nan 8.360 nan 0.000 0.452 164 T N 0.091 114.652 114.554 0.012 0.000 2.746 164 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 164 T C 1.427 176.012 174.700 -0.192 0.000 1.039 164 T CA 1.092 63.148 62.100 -0.073 0.000 1.142 164 T CB -0.301 68.537 68.868 -0.050 0.000 0.866 164 T HN 0.192 nan 8.240 nan 0.000 0.444 165 Y N 1.113 121.307 120.300 -0.177 0.000 2.314 165 Y HA 0.186 4.736 4.550 -0.001 0.000 0.293 165 Y C 2.576 178.396 175.900 -0.132 0.000 1.129 165 Y CA 0.421 58.413 58.100 -0.181 0.000 1.201 165 Y CB -0.490 37.889 38.460 -0.135 0.000 0.999 165 Y HN 0.189 nan 8.280 nan 0.000 0.541 166 A N -1.589 121.258 122.820 0.046 0.000 2.119 166 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 166 A C 2.111 179.681 177.584 -0.022 0.000 1.152 166 A CA 1.433 53.477 52.037 0.011 0.000 0.708 166 A CB -0.510 18.495 19.000 0.009 0.000 0.805 166 A HN 0.267 nan 8.150 nan 0.000 0.460 167 S N -0.098 115.571 115.700 -0.051 0.000 2.575 167 S HA 0.222 4.691 4.470 -0.001 0.000 0.215 167 S C 0.677 175.238 174.600 -0.065 0.000 0.966 167 S CA 0.121 58.294 58.200 -0.045 0.000 0.911 167 S CB -0.439 62.746 63.200 -0.025 0.000 0.780 167 S HN 0.718 nan 8.310 nan 0.000 0.514 168 M N 1.147 120.665 119.600 -0.138 0.000 2.598 168 M HA 0.618 5.097 4.480 -0.001 0.000 0.317 168 M C -2.873 173.396 176.300 -0.051 0.000 1.201 168 M CA -2.345 52.878 55.300 -0.128 0.000 0.971 168 M CB 0.292 32.681 32.600 -0.351 0.000 1.657 168 M HN -0.292 nan 8.290 nan 0.000 0.470 169 P HA 0.059 nan 4.420 nan 0.000 0.272 169 P C -0.147 177.151 177.300 -0.003 0.000 1.230 169 P CA 0.033 63.137 63.100 0.008 0.000 0.788 169 P CB 0.725 32.443 31.700 0.030 0.000 0.949 170 E N 0.987 121.189 120.200 0.003 0.000 2.160 170 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 170 E C 1.433 178.037 176.600 0.007 0.000 0.991 170 E CA 1.669 58.072 56.400 0.004 0.000 0.810 170 E CB -0.796 28.908 29.700 0.006 0.000 0.742 170 E HN 0.371 nan 8.360 nan 0.000 0.466 171 D N -0.119 120.289 120.400 0.012 0.000 2.182 171 D HA -0.164 4.476 4.640 -0.001 0.000 0.201 171 D C 1.405 177.717 176.300 0.019 0.000 0.986 171 D CA 1.229 55.240 54.000 0.017 0.000 0.847 171 D CB 0.090 40.905 40.800 0.025 0.000 0.942 171 D HN 0.422 nan 8.370 nan 0.000 0.467 172 E N -0.717 119.492 120.200 0.015 0.000 2.162 172 E HA 0.045 4.394 4.350 -0.001 0.000 0.193 172 E C 2.140 178.717 176.600 -0.039 0.000 0.953 172 E CA -0.251 56.151 56.400 0.004 0.000 0.849 172 E CB 0.154 29.865 29.700 0.019 0.000 0.810 172 E HN 0.083 nan 8.360 nan 0.000 0.470 173 R N 1.446 121.917 120.500 -0.049 0.000 2.113 173 R HA -0.216 4.123 4.340 -0.001 0.000 0.244 173 R C 1.334 177.665 176.300 0.052 0.000 1.142 173 R CA 1.672 57.758 56.100 -0.022 0.000 0.953 173 R CB 0.009 30.312 30.300 0.006 0.000 0.860 173 R HN 0.049 nan 8.270 nan 0.000 0.438 174 E N -0.668 119.554 120.200 0.036 0.000 2.419 174 E HA 0.080 4.430 4.350 -0.001 0.000 0.190 174 E C -0.626 176.002 176.600 0.047 0.000 1.040 174 E CA -0.145 56.282 56.400 0.046 0.000 0.900 174 E CB 0.443 30.158 29.700 0.026 0.000 1.054 174 E HN 0.250 nan 8.360 nan 0.000 0.462 175 N N 0.403 119.135 118.700 0.052 0.000 2.622 175 N HA 0.196 4.935 4.740 -0.001 0.000 0.293 175 N C -1.311 174.272 175.510 0.122 0.000 1.788 175 N CA 0.019 53.111 53.050 0.070 0.000 0.860 175 N CB 1.560 40.055 38.487 0.013 0.000 1.388 175 N HN -0.005 nan 8.380 nan 0.000 0.496 176 A N 0.671 123.549 122.820 0.098 0.000 2.354 176 A HA 0.855 5.174 4.320 -0.001 0.000 0.321 176 A C -0.670 176.779 177.584 -0.224 0.000 1.125 176 A CA -0.499 51.497 52.037 -0.068 0.000 0.799 176 A CB 1.893 20.796 19.000 -0.163 0.000 1.293 176 A HN 0.200 nan 8.150 nan 0.000 0.452 177 M N 1.558 120.814 119.600 -0.572 0.000 2.204 177 M HA 0.573 5.052 4.480 -0.001 0.000 0.293 177 M C -1.815 174.277 176.300 -0.347 0.000 0.994 177 M CA -0.999 53.869 55.300 -0.719 0.000 0.925 177 M CB 1.284 33.018 32.600 -1.442 0.000 1.577 177 M HN 0.639 nan 8.290 nan 0.000 0.439 178 L N 6.588 127.725 121.223 -0.143 0.000 2.276 178 L HA 0.656 4.995 4.340 -0.001 0.000 0.286 178 L C -1.471 175.321 176.870 -0.130 0.000 1.061 178 L CA 0.214 55.017 54.840 -0.061 0.000 0.807 178 L CB 0.412 42.479 42.059 0.014 0.000 1.177 178 L HN 0.772 nan 8.230 nan 0.000 0.429 179 I N 6.314 126.746 120.570 -0.230 0.000 2.382 179 I HA 0.301 4.470 4.170 -0.001 0.000 0.285 179 I C -0.791 175.194 176.117 -0.219 0.000 1.007 179 I CA -0.800 60.347 61.300 -0.255 0.000 1.142 179 I CB 1.657 39.401 38.000 -0.427 0.000 1.289 179 I HN 0.275 nan 8.210 nan 0.000 0.453 180 V N 5.774 125.560 119.914 -0.214 0.000 2.383 180 V HA 0.476 4.596 4.120 -0.001 0.000 0.275 180 V C 0.316 176.212 176.094 -0.330 0.000 1.036 180 V CA -0.199 61.935 62.300 -0.277 0.000 0.889 180 V CB 1.245 32.890 31.823 -0.297 0.000 0.985 180 V HN 0.893 nan 8.190 nan 0.000 0.459 181 S N 3.627 119.162 115.700 -0.276 0.000 2.661 181 S HA 1.008 5.477 4.470 -0.001 0.000 0.285 181 S C -0.562 173.904 174.600 -0.223 0.000 1.138 181 S CA -0.237 57.785 58.200 -0.296 0.000 0.855 181 S CB 2.474 65.616 63.200 -0.096 0.000 1.136 181 S HN 1.363 nan 8.310 nan 0.000 0.484 182 A N 0.304 122.986 122.820 -0.230 0.000 2.583 182 A HA 0.692 5.011 4.320 -0.001 0.000 0.289 182 A C -1.147 176.607 177.584 0.282 0.000 1.151 182 A CA -0.701 51.281 52.037 -0.093 0.000 0.695 182 A CB 0.624 19.424 19.000 -0.333 0.000 1.290 182 A HN 0.961 nan 8.150 nan 0.000 0.419 183 H N 1.108 120.267 119.070 0.148 0.000 2.848 183 H HA 0.312 4.868 4.556 -0.001 0.000 0.317 183 H C 0.656 176.344 175.328 0.599 0.000 1.046 183 H CA 1.203 57.500 56.048 0.415 0.000 1.470 183 H CB 1.040 30.928 29.762 0.211 0.000 1.483 183 H HN 0.664 nan 8.280 nan 0.000 0.548 184 S N 4.003 120.059 115.700 0.592 0.000 2.584 184 S HA 0.290 4.759 4.470 -0.001 0.000 0.270 184 S C -0.453 174.537 174.600 0.650 0.000 1.346 184 S CA -0.596 57.931 58.200 0.544 0.000 1.018 184 S CB 0.197 63.654 63.200 0.428 0.000 0.899 184 S HN 0.462 nan 8.310 nan 0.000 0.542 185 L N 3.080 124.438 121.223 0.225 0.000 2.415 185 L HA 0.583 4.922 4.340 -0.001 0.000 0.256 185 L C -2.473 174.038 176.870 -0.599 0.000 1.010 185 L CA -2.126 52.570 54.840 -0.241 0.000 0.826 185 L CB 1.322 43.265 42.059 -0.193 0.000 1.405 185 L HN 0.473 nan 8.230 nan 0.000 0.410 186 P HA 0.069 nan 4.420 nan 0.000 0.265 186 P C 0.441 177.535 177.300 -0.343 0.000 1.187 186 P CA 0.233 62.767 63.100 -0.943 0.000 0.766 186 P CB 0.615 31.832 31.700 -0.805 0.000 0.820 187 E N 2.508 122.574 120.200 -0.223 0.000 2.267 187 E HA -0.224 4.126 4.350 -0.001 0.000 0.197 187 E C 1.240 177.795 176.600 -0.075 0.000 0.998 187 E CA 0.896 57.224 56.400 -0.119 0.000 0.830 187 E CB -0.043 29.616 29.700 -0.069 0.000 0.751 187 E HN 0.520 nan 8.360 nan 0.000 0.491 188 K N 1.015 121.376 120.400 -0.065 0.000 2.611 188 K HA -0.045 4.274 4.320 -0.001 0.000 0.193 188 K C 1.668 178.263 176.600 -0.009 0.000 1.026 188 K CA 0.502 56.762 56.287 -0.044 0.000 1.063 188 K CB -0.471 32.014 32.500 -0.025 0.000 0.839 188 K HN 0.272 nan 8.250 nan 0.000 0.505 189 I N -0.647 119.953 120.570 0.049 0.000 2.928 189 I HA -0.142 4.028 4.170 -0.001 0.000 0.266 189 I C 1.949 178.111 176.117 0.075 0.000 1.234 189 I CA 0.442 61.824 61.300 0.137 0.000 1.483 189 I CB -0.375 37.689 38.000 0.107 0.000 1.097 189 I HN 0.114 nan 8.210 nan 0.000 0.455 190 K N 2.062 122.452 120.400 -0.015 0.000 2.209 190 K HA -0.159 4.161 4.320 -0.001 0.000 0.204 190 K C 1.319 177.844 176.600 -0.125 0.000 1.048 190 K CA 1.574 57.839 56.287 -0.036 0.000 0.940 190 K CB -0.465 32.010 32.500 -0.042 0.000 0.729 190 K HN 0.524 nan 8.250 nan 0.000 0.451 191 E N 0.071 120.095 120.200 -0.293 0.000 2.265 191 E HA -0.115 4.235 4.350 -0.001 0.000 0.196 191 E C 0.723 176.941 176.600 -0.637 0.000 0.996 191 E CA 0.908 57.002 56.400 -0.511 0.000 0.832 191 E CB -0.136 29.120 29.700 -0.739 0.000 0.756 191 E HN 0.422 nan 8.360 nan 0.000 0.491 192 F N -0.590 119.328 119.950 -0.053 0.000 2.678 192 F HA 0.314 4.839 4.527 -0.003 0.000 0.305 192 F C 1.387 177.183 175.800 -0.006 0.000 1.090 192 F CA 0.168 58.142 58.000 -0.044 0.000 1.272 192 F CB 0.772 39.721 39.000 -0.084 0.000 1.060 192 F HN -0.057 nan 8.300 nan 0.000 0.576 193 G N 1.159 110.015 108.800 0.094 0.000 2.221 193 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.265 193 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.265 193 G C -0.138 174.849 174.900 0.146 0.000 1.041 193 G CA 0.151 45.305 45.100 0.090 0.000 0.807 193 G HN 0.324 nan 8.290 nan 0.000 0.502 194 D N 0.493 121.005 120.400 0.188 0.000 2.389 194 D HA 0.236 4.875 4.640 -0.001 0.000 0.263 194 D C -0.290 176.160 176.300 0.250 0.000 1.255 194 D CA -1.389 52.759 54.000 0.246 0.000 0.914 194 D CB 1.060 41.978 40.800 0.197 0.000 1.116 194 D HN 0.224 nan 8.370 nan 0.000 0.502 195 P HA -0.100 nan 4.420 nan 0.000 0.242 195 P C 1.156 178.634 177.300 0.297 0.000 1.197 195 P CA 0.156 63.397 63.100 0.235 0.000 0.765 195 P CB -0.067 31.735 31.700 0.170 0.000 0.936 196 Y N 3.246 123.679 120.300 0.222 0.000 2.102 196 Y HA -0.194 4.356 4.550 -0.000 0.000 0.280 196 Y C -0.797 175.243 175.900 0.234 0.000 1.178 196 Y CA 2.325 60.548 58.100 0.205 0.000 1.146 196 Y CB -1.964 36.591 38.460 0.158 0.000 0.968 196 Y HN 0.094 nan 8.280 nan 0.000 0.504 197 P HA -0.110 nan 4.420 nan 0.000 0.217 197 P C 1.121 178.568 177.300 0.245 0.000 1.150 197 P CA 2.079 65.386 63.100 0.345 0.000 0.832 197 P CB 0.002 31.904 31.700 0.337 0.000 0.787 198 D N -0.462 120.026 120.400 0.146 0.000 2.144 198 D HA -0.133 4.506 4.640 -0.001 0.000 0.200 198 D C 2.113 178.400 176.300 -0.022 0.000 0.978 198 D CA 1.020 55.068 54.000 0.080 0.000 0.833 198 D CB -0.519 40.315 40.800 0.057 0.000 0.961 198 D HN 0.310 nan 8.370 nan 0.000 0.470 199 Q N -0.170 119.564 119.800 -0.109 0.000 2.167 199 Q HA -0.098 4.241 4.340 -0.001 0.000 0.202 199 Q C 2.170 177.899 176.000 -0.453 0.000 0.970 199 Q CA 0.486 56.043 55.803 -0.409 0.000 0.855 199 Q CB -0.050 28.527 28.738 -0.269 0.000 0.911 199 Q HN 0.197 nan 8.270 nan 0.000 0.438 200 L N -0.338 120.601 121.223 -0.473 0.000 2.156 200 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 200 L C 1.738 178.331 176.870 -0.460 0.000 1.095 200 L CA 1.890 56.315 54.840 -0.692 0.000 0.770 200 L CB -0.333 41.123 42.059 -1.005 0.000 0.914 200 L HN 0.122 nan 8.230 nan 0.000 0.439 201 H N -1.126 117.779 119.070 -0.277 0.000 2.389 201 H HA -0.107 4.448 4.556 -0.001 0.000 0.299 201 H C 2.089 177.359 175.328 -0.097 0.000 1.081 201 H CA 1.551 57.509 56.048 -0.150 0.000 1.345 201 H CB 0.234 29.949 29.762 -0.079 0.000 1.393 201 H HN 0.378 nan 8.280 nan 0.000 0.520 202 E N -0.051 120.138 120.200 -0.019 0.000 2.072 202 E HA -0.131 4.219 4.350 -0.001 0.000 0.190 202 E C 2.463 179.071 176.600 0.013 0.000 0.982 202 E CA 1.150 57.557 56.400 0.011 0.000 0.803 202 E CB -0.269 29.440 29.700 0.015 0.000 0.755 202 E HN 0.206 nan 8.360 nan 0.000 0.453 203 S N -0.693 114.965 115.700 -0.071 0.000 2.370 203 S HA -0.201 4.268 4.470 -0.001 0.000 0.226 203 S C 2.000 176.561 174.600 -0.064 0.000 1.033 203 S CA 1.568 59.803 58.200 0.058 0.000 1.011 203 S CB -0.534 62.754 63.200 0.147 0.000 0.852 203 S HN 0.444 nan 8.310 nan 0.000 0.457 204 A N 1.341 124.066 122.820 -0.158 0.000 1.873 204 A HA -0.078 4.241 4.320 -0.001 0.000 0.215 204 A C 2.136 179.513 177.584 -0.346 0.000 1.186 204 A CA 1.828 53.719 52.037 -0.243 0.000 0.616 204 A CB -0.743 18.146 19.000 -0.185 0.000 0.823 204 A HN 0.630 nan 8.150 nan 0.000 0.442 205 K N -0.231 120.064 120.400 -0.175 0.000 2.032 205 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 205 K C 1.928 178.419 176.600 -0.182 0.000 1.048 205 K CA 1.544 57.730 56.287 -0.168 0.000 0.927 205 K CB -0.351 32.174 32.500 0.043 0.000 0.712 205 K HN 0.470 nan 8.250 nan 0.000 0.441 206 L N 0.741 121.915 121.223 -0.080 0.000 2.042 206 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 206 L C 2.449 179.259 176.870 -0.100 0.000 1.076 206 L CA 1.214 56.030 54.840 -0.040 0.000 0.749 206 L CB -0.332 41.760 42.059 0.056 0.000 0.893 206 L HN 0.232 nan 8.230 nan 0.000 0.432 207 I N -0.502 119.976 120.570 -0.155 0.000 2.233 207 I HA -0.230 3.940 4.170 -0.001 0.000 0.243 207 I C 2.789 178.756 176.117 -0.250 0.000 1.093 207 I CA 1.090 62.290 61.300 -0.167 0.000 1.380 207 I CB -0.445 37.445 38.000 -0.183 0.000 1.067 207 I HN 0.165 nan 8.210 nan 0.000 0.413 208 A N 0.509 123.069 122.820 -0.432 0.000 1.877 208 A HA -0.232 4.088 4.320 -0.001 0.000 0.216 208 A C 2.227 179.618 177.584 -0.322 0.000 1.186 208 A CA 1.769 53.500 52.037 -0.510 0.000 0.620 208 A CB -0.643 17.688 19.000 -1.115 0.000 0.822 208 A HN 0.439 nan 8.150 nan 0.000 0.443 209 E N -0.798 119.246 120.200 -0.261 0.000 2.110 209 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 209 E C 2.140 178.673 176.600 -0.112 0.000 0.988 209 E CA 0.757 57.074 56.400 -0.138 0.000 0.804 209 E CB -0.370 29.279 29.700 -0.084 0.000 0.745 209 E HN 0.621 nan 8.360 nan 0.000 0.458 210 G N 1.173 109.907 108.800 -0.110 0.000 2.422 210 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 210 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 210 G C 1.561 176.405 174.900 -0.094 0.000 1.146 210 G CA 0.771 45.824 45.100 -0.078 0.000 0.769 210 G HN 0.333 nan 8.290 nan 0.000 0.547 211 A N -0.258 122.480 122.820 -0.137 0.000 2.251 211 A HA 0.470 4.790 4.320 -0.001 0.000 0.209 211 A C 1.956 179.427 177.584 -0.189 0.000 1.187 211 A CA 1.224 53.165 52.037 -0.161 0.000 0.823 211 A CB -0.462 18.414 19.000 -0.207 0.000 0.846 211 A HN 1.598 nan 8.150 nan 0.000 0.486 212 G N -0.848 107.854 108.800 -0.164 0.000 2.221 212 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.265 212 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.265 212 G C 0.005 174.786 174.900 -0.197 0.000 1.041 212 G CA 0.305 45.319 45.100 -0.144 0.000 0.807 212 G HN 0.792 nan 8.290 nan 0.000 0.502 213 V N 0.522 120.280 119.914 -0.260 0.000 2.364 213 V HA 0.513 4.632 4.120 -0.001 0.000 0.272 213 V C 1.386 177.413 176.094 -0.112 0.000 1.036 213 V CA 0.665 62.779 62.300 -0.312 0.000 0.880 213 V CB 1.367 32.892 31.823 -0.497 0.000 0.991 213 V HN 0.393 nan 8.190 nan 0.000 0.460 214 S N 3.246 118.919 115.700 -0.046 0.000 2.362 214 S HA 0.025 4.495 4.470 -0.001 0.000 0.221 214 S C 0.886 175.549 174.600 0.105 0.000 1.032 214 S CA 0.643 58.869 58.200 0.043 0.000 0.973 214 S CB 0.136 63.345 63.200 0.015 0.000 0.849 214 S HN 0.800 nan 8.310 nan 0.000 0.465 215 E N 1.863 122.095 120.200 0.054 0.000 2.089 215 E HA 0.348 4.697 4.350 -0.001 0.000 0.284 215 E C -0.865 175.744 176.600 0.016 0.000 1.023 215 E CA -0.334 56.068 56.400 0.002 0.000 0.819 215 E CB 0.489 30.185 29.700 -0.007 0.000 1.076 215 E HN 0.640 nan 8.360 nan 0.000 0.396 216 Y N -0.145 120.068 120.300 -0.146 0.000 2.609 216 Y HA 0.771 5.321 4.550 -0.001 0.000 0.336 216 Y C -1.555 174.256 175.900 -0.149 0.000 1.129 216 Y CA -1.359 56.639 58.100 -0.171 0.000 1.040 216 Y CB 1.041 39.404 38.460 -0.162 0.000 1.310 216 Y HN 0.427 nan 8.280 nan 0.000 0.460 217 A N 1.283 124.042 122.820 -0.103 0.000 2.515 217 A HA 0.821 5.140 4.320 -0.001 0.000 0.296 217 A C -1.969 175.536 177.584 -0.130 0.000 1.094 217 A CA -0.921 51.018 52.037 -0.163 0.000 0.718 217 A CB 1.702 20.622 19.000 -0.133 0.000 1.307 217 A HN 0.831 nan 8.150 nan 0.000 0.408 218 V N 1.012 120.805 119.914 -0.201 0.000 2.398 218 V HA 0.743 4.862 4.120 -0.001 0.000 0.286 218 V C 0.723 176.582 176.094 -0.392 0.000 1.026 218 V CA 0.399 62.466 62.300 -0.388 0.000 0.868 218 V CB 1.218 32.618 31.823 -0.705 0.000 0.982 218 V HN 1.339 nan 8.190 nan 0.000 0.443 219 G N 2.901 111.415 108.800 -0.478 0.000 2.798 219 G HA2 0.731 4.691 3.960 -0.001 0.000 0.286 219 G HA3 0.731 4.691 3.960 -0.001 0.000 0.286 219 G C -2.171 172.364 174.900 -0.608 0.000 1.389 219 G CA -0.681 44.191 45.100 -0.381 0.000 0.894 219 G HN 0.556 nan 8.290 nan 0.000 0.488 220 W N -0.522 120.783 121.300 0.008 0.000 2.882 220 W HA 0.665 5.325 4.660 0.001 0.000 0.345 220 W C 0.046 176.594 176.519 0.049 0.000 1.125 220 W CA -0.599 56.770 57.345 0.039 0.000 1.167 220 W CB 2.017 31.523 29.460 0.077 0.000 1.431 220 W HN 0.779 nan 8.180 nan 0.000 0.543 221 Q N -0.966 119.018 119.800 0.307 0.000 2.590 221 Q HA 0.588 4.927 4.340 -0.001 0.000 0.295 221 Q C -0.243 175.715 176.000 -0.070 0.000 0.973 221 Q CA -0.840 55.039 55.803 0.126 0.000 0.768 221 Q CB 1.800 30.607 28.738 0.116 0.000 1.479 221 Q HN 0.497 nan 8.270 nan 0.000 0.419 222 S N -1.332 114.288 115.700 -0.133 0.000 3.561 222 S HA -0.271 4.198 4.470 -0.001 0.000 0.318 222 S C 0.050 174.453 174.600 -0.328 0.000 1.181 222 S CA 1.435 59.480 58.200 -0.258 0.000 0.916 222 S CB -2.249 60.732 63.200 -0.364 0.000 0.966 222 S HN 0.816 nan 8.310 nan 0.000 0.550 223 E N 1.131 121.164 120.200 -0.279 0.000 2.467 223 E HA 0.372 4.721 4.350 -0.001 0.000 0.264 223 E C 0.849 176.914 176.600 -0.891 0.000 1.020 223 E CA 0.149 56.207 56.400 -0.570 0.000 0.945 223 E CB 0.215 29.612 29.700 -0.505 0.000 0.942 223 E HN 0.432 nan 8.360 nan 0.000 0.449 224 G N 1.473 109.260 108.800 -1.689 0.000 2.562 224 G HA2 0.064 4.023 3.960 -0.001 0.000 0.275 224 G HA3 0.064 4.023 3.960 -0.001 0.000 0.275 224 G C -0.424 174.008 174.900 -0.780 0.000 1.196 224 G CA -0.735 43.830 45.100 -0.893 0.000 0.908 224 G HN 0.607 nan 8.290 nan 0.000 0.524 225 N N 0.116 118.638 118.700 -0.296 0.000 2.558 225 N HA 0.378 5.117 4.740 -0.001 0.000 0.233 225 N C 0.062 175.570 175.510 -0.005 0.000 1.038 225 N CA -0.302 52.648 53.050 -0.166 0.000 0.934 225 N CB 0.522 38.958 38.487 -0.086 0.000 1.175 225 N HN 0.685 nan 8.380 nan 0.000 0.512 226 T N 0.008 114.616 114.554 0.090 0.000 2.838 226 T HA 0.534 4.884 4.350 -0.001 0.000 0.292 226 T C -1.868 172.940 174.700 0.179 0.000 1.113 226 T CA -1.413 60.805 62.100 0.198 0.000 1.008 226 T CB 1.324 70.404 68.868 0.354 0.000 1.259 226 T HN 0.010 nan 8.240 nan 0.000 0.520 227 P HA 0.132 nan 4.420 nan 0.000 0.221 227 P C -0.298 177.079 177.300 0.128 0.000 1.150 227 P CA 0.682 63.845 63.100 0.105 0.000 0.800 227 P CB -0.060 31.684 31.700 0.074 0.000 0.787 228 D N 0.130 120.632 120.400 0.170 0.000 2.339 228 D HA 0.177 4.817 4.640 -0.001 0.000 0.245 228 D C -2.308 174.137 176.300 0.242 0.000 1.115 228 D CA -1.615 52.468 54.000 0.138 0.000 0.917 228 D CB -0.312 40.511 40.800 0.038 0.000 1.192 228 D HN 0.047 nan 8.370 nan 0.000 0.428 229 P HA 0.188 nan 4.420 nan 0.000 0.280 229 P C -0.748 176.665 177.300 0.187 0.000 1.244 229 P CA -0.328 62.881 63.100 0.182 0.000 0.784 229 P CB 0.443 32.192 31.700 0.082 0.000 0.913 230 W N 2.255 123.535 121.300 -0.034 0.000 2.578 230 W HA 0.441 5.099 4.660 -0.004 0.000 0.353 230 W C -0.144 176.296 176.519 -0.131 0.000 1.088 230 W CA -0.656 56.647 57.345 -0.070 0.000 1.235 230 W CB 0.480 29.912 29.460 -0.046 0.000 1.362 230 W HN 0.169 nan 8.180 nan 0.000 0.592 231 L N 2.695 123.875 121.223 -0.071 0.000 2.578 231 L HA 0.277 4.616 4.340 -0.001 0.000 0.279 231 L C 0.897 177.621 176.870 -0.242 0.000 1.227 231 L CA 0.677 55.268 54.840 -0.416 0.000 0.900 231 L CB -0.694 40.630 42.059 -1.225 0.000 1.144 231 L HN 0.578 nan 8.230 nan 0.000 0.496 232 G N 3.673 112.465 108.800 -0.014 0.000 2.818 232 G HA2 0.712 4.672 3.960 -0.001 0.000 0.286 232 G HA3 0.712 4.672 3.960 -0.001 0.000 0.286 232 G C -2.797 172.362 174.900 0.432 0.000 1.364 232 G CA -0.849 44.406 45.100 0.260 0.000 0.938 232 G HN 0.430 nan 8.290 nan 0.000 0.490 233 P HA 0.254 nan 4.420 nan 0.000 0.277 233 P C -0.914 176.538 177.300 0.252 0.000 1.240 233 P CA -0.232 63.004 63.100 0.226 0.000 0.798 233 P CB 1.675 33.459 31.700 0.140 0.000 0.979 234 D N 0.066 120.572 120.400 0.177 0.000 2.372 234 D HA 0.031 4.670 4.640 -0.001 0.000 0.243 234 D C 1.530 177.888 176.300 0.098 0.000 1.121 234 D CA -0.547 53.543 54.000 0.150 0.000 0.898 234 D CB 0.890 41.743 40.800 0.088 0.000 1.202 234 D HN 0.144 nan 8.370 nan 0.000 0.428 235 V N 1.054 121.024 119.914 0.093 0.000 2.453 235 V HA -0.303 3.816 4.120 -0.001 0.000 0.252 235 V C 1.860 177.995 176.094 0.069 0.000 1.068 235 V CA 1.620 63.974 62.300 0.089 0.000 1.070 235 V CB -1.124 30.796 31.823 0.161 0.000 0.664 235 V HN 0.630 nan 8.190 nan 0.000 0.461 236 Q N 0.416 120.234 119.800 0.030 0.000 2.020 236 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 236 Q C 2.268 178.251 176.000 -0.030 0.000 0.982 236 Q CA 2.148 57.936 55.803 -0.025 0.000 0.838 236 Q CB -0.284 28.425 28.738 -0.048 0.000 0.899 236 Q HN 0.733 nan 8.270 nan 0.000 0.423 237 D N 0.503 120.903 120.400 -0.000 0.000 2.097 237 D HA -0.146 4.494 4.640 -0.001 0.000 0.197 237 D C 2.008 178.319 176.300 0.019 0.000 0.984 237 D CA 0.707 54.713 54.000 0.010 0.000 0.826 237 D CB -0.197 40.621 40.800 0.030 0.000 0.973 237 D HN 0.093 nan 8.370 nan 0.000 0.460 238 L N 1.430 122.671 121.223 0.030 0.000 2.013 238 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 238 L C 2.280 179.161 176.870 0.019 0.000 1.073 238 L CA 1.866 56.726 54.840 0.034 0.000 0.753 238 L CB -1.053 41.020 42.059 0.023 0.000 0.890 238 L HN -0.046 nan 8.230 nan 0.000 0.432 239 T N -0.492 114.022 114.554 -0.067 0.000 2.684 239 T HA -0.215 4.134 4.350 -0.001 0.000 0.267 239 T C 2.030 176.639 174.700 -0.151 0.000 1.036 239 T CA 1.683 63.610 62.100 -0.289 0.000 1.148 239 T CB -0.257 68.339 68.868 -0.454 0.000 0.863 239 T HN 0.347 nan 8.240 nan 0.000 0.436 240 R N 0.726 121.187 120.500 -0.064 0.000 2.081 240 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 240 R C 2.156 178.552 176.300 0.161 0.000 1.131 240 R CA 1.508 57.631 56.100 0.038 0.000 0.960 240 R CB -0.306 29.995 30.300 0.002 0.000 0.856 240 R HN 0.421 nan 8.270 nan 0.000 0.436 241 D N 0.584 121.060 120.400 0.126 0.000 2.144 241 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 241 D C 1.971 178.393 176.300 0.203 0.000 0.978 241 D CA 0.918 55.002 54.000 0.141 0.000 0.833 241 D CB -0.109 40.750 40.800 0.098 0.000 0.961 241 D HN 0.191 nan 8.370 nan 0.000 0.470 242 L N -0.313 121.075 121.223 0.274 0.000 2.217 242 L HA -0.078 4.261 4.340 -0.001 0.000 0.211 242 L C 2.235 179.438 176.870 0.555 0.000 1.107 242 L CA 0.436 55.523 54.840 0.411 0.000 0.783 242 L CB -0.255 42.066 42.059 0.436 0.000 0.919 242 L HN -0.043 nan 8.230 nan 0.000 0.442 243 F N 1.015 121.227 119.950 0.436 0.000 2.206 243 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 243 F C 2.309 178.209 175.800 0.168 0.000 1.090 243 F CA 1.413 59.646 58.000 0.388 0.000 1.323 243 F CB 0.045 39.244 39.000 0.332 0.000 1.028 243 F HN 0.018 nan 8.300 nan 0.000 0.492 244 E N -0.326 120.028 120.200 0.258 0.000 2.152 244 E HA -0.223 4.126 4.350 -0.001 0.000 0.192 244 E C 2.114 178.700 176.600 -0.023 0.000 0.983 244 E CA 1.021 57.487 56.400 0.110 0.000 0.818 244 E CB -0.197 29.596 29.700 0.155 0.000 0.758 244 E HN 0.556 nan 8.360 nan 0.000 0.467 245 Q N 0.351 120.160 119.800 0.015 0.000 2.046 245 Q HA -0.076 4.263 4.340 -0.001 0.000 0.200 245 Q C 1.360 177.277 176.000 -0.139 0.000 0.975 245 Q CA 1.116 56.907 55.803 -0.020 0.000 0.836 245 Q CB 0.406 29.179 28.738 0.058 0.000 0.896 245 Q HN -0.053 nan 8.270 nan 0.000 0.428 246 K N -2.090 118.149 120.400 -0.268 0.000 2.477 246 K HA 0.183 4.502 4.320 -0.001 0.000 0.208 246 K C 0.309 176.484 176.600 -0.709 0.000 1.117 246 K CA 0.642 56.609 56.287 -0.533 0.000 1.039 246 K CB 1.768 33.790 32.500 -0.796 0.000 0.937 246 K HN 0.327 nan 8.250 nan 0.000 0.570 247 G N 2.223 110.583 108.800 -0.732 0.000 2.198 247 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.260 247 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.260 247 G C -0.154 174.415 174.900 -0.553 0.000 1.025 247 G CA 0.043 44.570 45.100 -0.954 0.000 0.769 247 G HN 0.230 nan 8.290 nan 0.000 0.507 248 Y N -0.464 119.721 120.300 -0.192 0.000 2.987 248 Y HA 0.084 4.634 4.550 -0.001 0.000 0.339 248 Y C 1.768 177.724 175.900 0.094 0.000 1.272 248 Y CA 1.464 59.490 58.100 -0.123 0.000 1.562 248 Y CB 0.437 38.639 38.460 -0.431 0.000 1.253 248 Y HN 0.372 nan 8.280 nan 0.000 0.604 249 Q N 1.581 121.487 119.800 0.178 0.000 2.392 249 Q HA 0.381 4.720 4.340 -0.001 0.000 0.203 249 Q C -0.469 175.655 176.000 0.207 0.000 0.917 249 Q CA 0.299 56.228 55.803 0.210 0.000 0.939 249 Q CB 0.416 29.228 28.738 0.123 0.000 1.063 249 Q HN 0.732 nan 8.270 nan 0.000 0.516 250 A N -0.003 122.879 122.820 0.104 0.000 2.517 250 A HA 0.623 4.943 4.320 -0.001 0.000 0.297 250 A C -1.751 175.783 177.584 -0.083 0.000 1.050 250 A CA -0.554 51.575 52.037 0.154 0.000 0.694 250 A CB 0.858 19.942 19.000 0.140 0.000 1.277 250 A HN 0.182 nan 8.150 nan 0.000 0.400 251 F N 1.503 121.592 119.950 0.233 0.000 2.477 251 F HA 0.523 5.049 4.527 -0.001 0.000 0.335 251 F C -0.063 175.832 175.800 0.159 0.000 1.130 251 F CA -0.554 57.516 58.000 0.117 0.000 0.948 251 F CB 2.483 41.624 39.000 0.234 0.000 1.154 251 F HN 0.300 nan 8.300 nan 0.000 0.439 252 V N 4.765 124.713 119.914 0.057 0.000 2.328 252 V HA 0.263 4.383 4.120 -0.001 0.000 0.278 252 V C -0.868 175.194 176.094 -0.054 0.000 1.021 252 V CA -0.932 61.416 62.300 0.079 0.000 0.838 252 V CB 0.281 32.112 31.823 0.013 0.000 0.999 252 V HN 0.448 nan 8.190 nan 0.000 0.447 253 Y N 3.413 123.681 120.300 -0.053 0.000 2.326 253 Y HA 0.502 5.051 4.550 -0.001 0.000 0.337 253 Y C 0.339 176.203 175.900 -0.060 0.000 1.023 253 Y CA -0.891 57.180 58.100 -0.049 0.000 1.143 253 Y CB 1.601 40.029 38.460 -0.053 0.000 1.183 253 Y HN 0.327 nan 8.280 nan 0.000 0.485 254 V N 6.281 126.162 119.914 -0.055 0.000 2.260 254 V HA 0.230 4.349 4.120 -0.001 0.000 0.263 254 V C -2.239 173.644 176.094 -0.352 0.000 1.036 254 V CA -1.860 60.248 62.300 -0.320 0.000 0.874 254 V CB 0.889 32.418 31.823 -0.489 0.000 1.116 254 V HN 0.578 nan 8.190 nan 0.000 0.454 255 P HA 0.009 nan 4.420 nan 0.000 0.235 255 P C 1.183 178.541 177.300 0.097 0.000 1.720 255 P CA 0.582 63.763 63.100 0.135 0.000 1.003 255 P CB 0.565 32.466 31.700 0.336 0.000 1.968 256 V N 2.195 121.962 119.914 -0.246 0.000 2.568 256 V HA -0.175 3.945 4.120 -0.001 0.000 0.253 256 V C 2.152 178.395 176.094 0.249 0.000 1.072 256 V CA 2.677 64.846 62.300 -0.219 0.000 1.084 256 V CB -1.172 30.422 31.823 -0.381 0.000 0.676 256 V HN 0.413 nan 8.190 nan 0.000 0.469 257 G N -1.125 107.778 108.800 0.172 0.000 2.509 257 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.218 257 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.218 257 G C 0.354 175.167 174.900 -0.144 0.000 1.124 257 G CA 0.139 45.282 45.100 0.071 0.000 0.776 257 G HN 0.518 nan 8.290 nan 0.000 0.547 258 F N -0.708 119.412 119.950 0.282 0.000 2.450 258 F HA 0.423 4.949 4.527 -0.002 0.000 0.332 258 F C 0.919 176.874 175.800 0.258 0.000 1.093 258 F CA -1.087 57.067 58.000 0.256 0.000 1.003 258 F CB 2.186 41.320 39.000 0.222 0.000 1.151 258 F HN -0.113 nan 8.300 nan 0.000 0.474 259 V N -0.886 119.224 119.914 0.326 0.000 3.643 259 V HA 0.726 4.846 4.120 -0.001 0.000 0.280 259 V C 0.363 176.413 176.094 -0.073 0.000 1.351 259 V CA 0.372 62.733 62.300 0.102 0.000 1.073 259 V CB -0.459 31.474 31.823 0.183 0.000 0.863 259 V HN 0.736 nan 8.190 nan 0.000 0.436 260 A N -0.396 122.397 122.820 -0.045 0.000 2.593 260 A HA 0.720 5.040 4.320 -0.001 0.000 0.290 260 A C -1.434 176.057 177.584 -0.155 0.000 1.126 260 A CA -0.457 51.456 52.037 -0.206 0.000 0.695 260 A CB 1.131 19.831 19.000 -0.501 0.000 1.290 260 A HN 0.093 nan 8.150 nan 0.000 0.414 261 D N 1.930 122.277 120.400 -0.089 0.000 2.608 261 D HA 0.340 4.979 4.640 -0.001 0.000 0.224 261 D C -0.096 176.305 176.300 0.167 0.000 1.123 261 D CA 0.691 54.716 54.000 0.042 0.000 1.030 261 D CB -0.449 40.392 40.800 0.069 0.000 1.093 261 D HN 0.400 nan 8.370 nan 0.000 0.497 262 H N 0.175 119.296 119.070 0.085 0.000 2.669 262 H HA 0.199 4.755 4.556 -0.001 0.000 0.318 262 H C 1.133 176.499 175.328 0.063 0.000 1.429 262 H CA -0.947 55.158 56.048 0.095 0.000 1.460 262 H CB 0.489 30.336 29.762 0.142 0.000 1.784 262 H HN 0.033 nan 8.280 nan 0.000 0.750 263 L N 0.858 122.214 121.223 0.222 0.000 2.042 263 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 263 L C 1.670 178.561 176.870 0.034 0.000 1.076 263 L CA 1.742 56.634 54.840 0.088 0.000 0.749 263 L CB -0.484 41.552 42.059 -0.039 0.000 0.893 263 L HN 0.550 nan 8.230 nan 0.000 0.432 264 E N -1.234 118.946 120.200 -0.033 0.000 2.118 264 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 264 E C 2.132 178.559 176.600 -0.289 0.000 0.992 264 E CA 1.531 57.794 56.400 -0.227 0.000 0.804 264 E CB -0.266 29.099 29.700 -0.558 0.000 0.741 264 E HN 0.391 nan 8.360 nan 0.000 0.458 265 V N 0.007 119.782 119.914 -0.232 0.000 2.436 265 V HA -0.075 4.045 4.120 -0.001 0.000 0.240 265 V C 2.102 178.200 176.094 0.006 0.000 1.040 265 V CA 0.841 63.069 62.300 -0.120 0.000 1.052 265 V CB -0.333 31.460 31.823 -0.050 0.000 0.707 265 V HN 0.203 nan 8.190 nan 0.000 0.469 266 L N -1.254 119.999 121.223 0.050 0.000 2.083 266 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 266 L C 2.376 179.287 176.870 0.067 0.000 1.083 266 L CA 2.164 57.047 54.840 0.072 0.000 0.752 266 L CB -0.450 41.667 42.059 0.098 0.000 0.899 266 L HN 0.447 nan 8.230 nan 0.000 0.433 267 Y N 0.107 120.387 120.300 -0.033 0.000 2.284 267 Y HA -0.072 4.478 4.550 -0.000 0.000 0.293 267 Y C 2.282 178.181 175.900 -0.001 0.000 1.140 267 Y CA 0.880 58.966 58.100 -0.022 0.000 1.153 267 Y CB 0.124 38.536 38.460 -0.081 0.000 1.114 267 Y HN 0.041 nan 8.280 nan 0.000 0.521 268 D N -0.065 120.438 120.400 0.172 0.000 2.218 268 D HA -0.148 4.491 4.640 -0.001 0.000 0.204 268 D C 1.278 177.534 176.300 -0.073 0.000 0.976 268 D CA 1.090 55.128 54.000 0.062 0.000 0.853 268 D CB -0.008 40.803 40.800 0.017 0.000 0.939 268 D HN 0.415 nan 8.370 nan 0.000 0.481 269 N N 0.229 118.885 118.700 -0.073 0.000 2.426 269 N HA -0.063 4.677 4.740 -0.001 0.000 0.205 269 N C 1.201 176.602 175.510 -0.182 0.000 1.040 269 N CA 0.434 53.441 53.050 -0.072 0.000 0.990 269 N CB -0.337 38.180 38.487 0.050 0.000 1.215 269 N HN -0.049 nan 8.380 nan 0.000 0.491 270 D N 0.237 120.585 120.400 -0.087 0.000 2.203 270 D HA -0.178 4.462 4.640 -0.001 0.000 0.199 270 D C 1.492 177.502 176.300 -0.483 0.000 0.997 270 D CA 1.156 54.995 54.000 -0.268 0.000 0.863 270 D CB -0.067 40.700 40.800 -0.055 0.000 0.928 270 D HN 0.344 nan 8.370 nan 0.000 0.458 271 Y N 0.932 120.915 120.300 -0.528 0.000 2.269 271 Y HA 0.109 4.658 4.550 -0.001 0.000 0.279 271 Y C 2.091 177.650 175.900 -0.569 0.000 1.118 271 Y CA 0.947 58.683 58.100 -0.607 0.000 1.145 271 Y CB -0.301 37.633 38.460 -0.876 0.000 1.081 271 Y HN -0.197 nan 8.280 nan 0.000 0.501 272 E N -0.603 119.134 120.200 -0.773 0.000 2.118 272 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 272 E C 2.181 178.460 176.600 -0.535 0.000 0.992 272 E CA 1.551 57.539 56.400 -0.687 0.000 0.804 272 E CB -0.338 29.181 29.700 -0.302 0.000 0.741 272 E HN 0.441 nan 8.360 nan 0.000 0.458 273 C N 0.459 119.466 119.300 -0.489 0.000 2.485 273 C HA 0.014 4.474 4.460 -0.001 0.000 0.277 273 C C 2.457 177.138 174.990 -0.515 0.000 1.376 273 C CA 0.095 58.848 59.018 -0.441 0.000 1.759 273 C CB -0.399 27.017 27.740 -0.541 0.000 1.970 273 C HN 0.344 nan 8.230 nan 0.000 0.509 274 K N 0.735 120.655 120.400 -0.799 0.000 2.217 274 K HA -0.062 4.258 4.320 -0.001 0.000 0.202 274 K C 1.853 178.155 176.600 -0.496 0.000 1.051 274 K CA 0.821 56.652 56.287 -0.760 0.000 0.952 274 K CB -0.003 31.895 32.500 -1.002 0.000 0.736 274 K HN 0.285 nan 8.250 nan 0.000 0.453 275 V N 0.748 120.315 119.914 -0.578 0.000 2.287 275 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 275 V C 2.227 178.120 176.094 -0.335 0.000 1.053 275 V CA 1.619 63.628 62.300 -0.485 0.000 1.027 275 V CB -0.145 31.308 31.823 -0.617 0.000 0.646 275 V HN 0.136 nan 8.190 nan 0.000 0.447 276 V N 0.617 120.339 119.914 -0.321 0.000 2.358 276 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 276 V C 2.731 178.677 176.094 -0.247 0.000 1.047 276 V CA 2.392 64.536 62.300 -0.260 0.000 1.035 276 V CB -1.185 30.495 31.823 -0.240 0.000 0.658 276 V HN 0.830 nan 8.190 nan 0.000 0.452 277 T N -2.441 111.993 114.554 -0.199 0.000 2.915 277 T HA -0.187 4.163 4.350 -0.001 0.000 0.269 277 T C 1.504 176.138 174.700 -0.110 0.000 1.071 277 T CA 1.543 63.592 62.100 -0.087 0.000 1.132 277 T CB -0.336 68.588 68.868 0.092 0.000 0.878 277 T HN 0.375 nan 8.240 nan 0.000 0.479 278 D N 1.307 121.609 120.400 -0.162 0.000 2.137 278 D HA -0.043 4.596 4.640 -0.001 0.000 0.202 278 D C 1.972 178.182 176.300 -0.149 0.000 0.970 278 D CA 0.838 54.751 54.000 -0.145 0.000 0.837 278 D CB -0.535 40.162 40.800 -0.171 0.000 0.981 278 D HN 0.424 nan 8.370 nan 0.000 0.475 279 D N -0.186 120.104 120.400 -0.182 0.000 2.264 279 D HA -0.081 4.558 4.640 -0.001 0.000 0.208 279 D C 1.011 177.187 176.300 -0.207 0.000 0.966 279 D CA 0.277 54.174 54.000 -0.172 0.000 0.864 279 D CB 0.394 41.088 40.800 -0.177 0.000 0.933 279 D HN 0.171 nan 8.370 nan 0.000 0.499 280 I N -1.421 118.980 120.570 -0.281 0.000 3.775 280 I HA 0.301 4.470 4.170 -0.001 0.000 0.272 280 I C 1.533 177.485 176.117 -0.274 0.000 1.292 280 I CA -0.375 60.644 61.300 -0.469 0.000 1.050 280 I CB 1.883 39.372 38.000 -0.853 0.000 1.422 280 I HN -0.167 nan 8.210 nan 0.000 0.561 281 G N 0.864 109.521 108.800 -0.238 0.000 3.502 281 G HA2 0.561 4.520 3.960 -0.001 0.000 0.267 281 G HA3 0.561 4.520 3.960 -0.001 0.000 0.267 281 G C -0.135 174.848 174.900 0.140 0.000 1.090 281 G CA 0.284 45.404 45.100 0.035 0.000 0.795 281 G HN 0.624 nan 8.290 nan 0.000 0.535 282 A N 0.008 122.920 122.820 0.153 0.000 2.282 282 A HA 0.786 5.105 4.320 -0.001 0.000 0.319 282 A C 0.336 178.041 177.584 0.201 0.000 1.121 282 A CA -0.309 51.901 52.037 0.289 0.000 0.836 282 A CB 1.084 20.430 19.000 0.576 0.000 1.146 282 A HN 0.168 nan 8.150 nan 0.000 0.494 283 S N -0.212 115.610 115.700 0.204 0.000 2.586 283 S HA 0.425 4.895 4.470 -0.001 0.000 0.274 283 S C -0.906 173.723 174.600 0.049 0.000 1.281 283 S CA -0.019 58.215 58.200 0.057 0.000 1.035 283 S CB 0.513 63.736 63.200 0.039 0.000 0.962 283 S HN 0.544 nan 8.310 nan 0.000 0.512 284 Y N 2.688 122.812 120.300 -0.294 0.000 2.331 284 Y HA 0.540 5.089 4.550 -0.001 0.000 0.338 284 Y C -1.547 174.065 175.900 -0.480 0.000 0.992 284 Y CA -0.714 57.259 58.100 -0.212 0.000 1.121 284 Y CB 0.503 38.835 38.460 -0.214 0.000 1.184 284 Y HN 0.595 nan 8.280 nan 0.000 0.469 285 Y N 5.399 125.432 120.300 -0.446 0.000 2.442 285 Y HA 0.597 5.146 4.550 -0.001 0.000 0.344 285 Y C -0.382 175.248 175.900 -0.449 0.000 0.976 285 Y CA -1.195 56.704 58.100 -0.335 0.000 1.040 285 Y CB 1.797 40.167 38.460 -0.149 0.000 1.228 285 Y HN 0.454 nan 8.280 nan 0.000 0.451 286 R N 4.065 124.490 120.500 -0.124 0.000 2.797 286 R HA 0.348 4.687 4.340 -0.001 0.000 0.274 286 R C -3.292 173.107 176.300 0.165 0.000 1.652 286 R CA -1.748 54.358 56.100 0.010 0.000 1.175 286 R CB 1.236 31.515 30.300 -0.036 0.000 1.283 286 R HN 0.470 nan 8.270 nan 0.000 0.513 287 P HA 0.010 nan 4.420 nan 0.000 0.268 287 P C -0.348 177.099 177.300 0.245 0.000 1.208 287 P CA -0.202 63.039 63.100 0.236 0.000 0.777 287 P CB 0.619 32.490 31.700 0.286 0.000 0.875 288 E N 1.538 121.805 120.200 0.111 0.000 2.652 288 E HA -0.037 4.312 4.350 -0.001 0.000 0.255 288 E C 0.063 176.707 176.600 0.073 0.000 0.952 288 E CA 0.341 56.790 56.400 0.081 0.000 0.947 288 E CB 0.044 29.761 29.700 0.028 0.000 0.912 288 E HN 0.183 nan 8.360 nan 0.000 0.489 289 M N 6.007 125.683 119.600 0.125 0.000 2.226 289 M HA 0.120 4.600 4.480 -0.001 0.000 0.324 289 M C -1.545 174.697 176.300 -0.097 0.000 1.112 289 M CA -2.231 53.138 55.300 0.114 0.000 1.176 289 M CB -0.400 32.284 32.600 0.139 0.000 1.430 289 M HN 0.369 nan 8.290 nan 0.000 0.462 290 P HA -0.147 nan 4.420 nan 0.000 0.215 290 P C 0.214 177.207 177.300 -0.512 0.000 1.157 290 P CA 1.057 63.621 63.100 -0.894 0.000 0.868 290 P CB 0.154 30.831 31.700 -1.705 0.000 0.788 291 N N -1.553 116.929 118.700 -0.365 0.000 1.149 291 N HA -0.268 4.471 4.740 -0.001 0.000 0.118 291 N C 0.720 176.212 175.510 -0.029 0.000 0.756 291 N CA 1.935 54.897 53.050 -0.147 0.000 0.861 291 N CB -1.769 36.681 38.487 -0.060 0.000 1.099 291 N HN 0.188 nan 8.380 nan 0.000 0.597 292 A N 0.899 123.743 122.820 0.041 0.000 2.574 292 A HA 0.166 4.486 4.320 -0.001 0.000 0.283 292 A C 0.257 177.888 177.584 0.080 0.000 1.270 292 A CA -0.132 51.968 52.037 0.105 0.000 0.945 292 A CB 0.051 19.098 19.000 0.078 0.000 1.127 292 A HN 0.339 nan 8.150 nan 0.000 0.522 293 K N 0.752 121.193 120.400 0.067 0.000 2.436 293 K HA 0.119 4.438 4.320 -0.001 0.000 0.275 293 K C -1.836 174.793 176.600 0.049 0.000 0.999 293 K CA -1.319 55.002 56.287 0.056 0.000 0.980 293 K CB 0.573 33.118 32.500 0.074 0.000 0.919 293 K HN -0.037 nan 8.250 nan 0.000 0.484 294 P HA -0.245 nan 4.420 nan 0.000 0.216 294 P C 1.051 178.304 177.300 -0.078 0.000 1.154 294 P CA 1.335 64.377 63.100 -0.097 0.000 0.865 294 P CB 0.203 31.852 31.700 -0.086 0.000 0.789 295 E N -1.871 118.351 120.200 0.036 0.000 2.110 295 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 295 E C 1.772 178.445 176.600 0.121 0.000 0.988 295 E CA 0.807 57.268 56.400 0.101 0.000 0.804 295 E CB -0.406 29.422 29.700 0.215 0.000 0.745 295 E HN 0.142 nan 8.360 nan 0.000 0.458 296 F N 1.088 120.979 119.950 -0.098 0.000 2.187 296 F HA -0.102 4.424 4.527 -0.001 0.000 0.295 296 F C 1.915 177.620 175.800 -0.157 0.000 1.091 296 F CA 0.784 58.676 58.000 -0.181 0.000 1.308 296 F CB -0.073 38.734 39.000 -0.322 0.000 1.030 296 F HN 0.001 nan 8.300 nan 0.000 0.487 297 I N 0.547 120.985 120.570 -0.220 0.000 2.454 297 I HA -0.235 3.934 4.170 -0.001 0.000 0.254 297 I C 1.984 177.922 176.117 -0.299 0.000 1.156 297 I CA 1.533 62.626 61.300 -0.344 0.000 1.433 297 I CB -1.425 36.438 38.000 -0.228 0.000 1.082 297 I HN 0.218 nan 8.210 nan 0.000 0.432 298 D N 0.971 121.238 120.400 -0.222 0.000 2.123 298 D HA -0.062 4.577 4.640 -0.001 0.000 0.200 298 D C 2.237 178.480 176.300 -0.095 0.000 0.976 298 D CA 1.329 55.295 54.000 -0.055 0.000 0.831 298 D CB 0.245 41.047 40.800 0.004 0.000 0.974 298 D HN 0.210 nan 8.370 nan 0.000 0.469 299 A N 0.471 123.206 122.820 -0.143 0.000 1.883 299 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 299 A C 2.442 179.826 177.584 -0.334 0.000 1.186 299 A CA 1.331 53.285 52.037 -0.138 0.000 0.624 299 A CB -0.980 18.008 19.000 -0.019 0.000 0.822 299 A HN 0.374 nan 8.150 nan 0.000 0.444 300 L N -1.012 119.850 121.223 -0.601 0.000 2.131 300 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 300 L C 3.086 179.671 176.870 -0.474 0.000 1.092 300 L CA 0.950 55.348 54.840 -0.737 0.000 0.759 300 L CB -0.594 40.910 42.059 -0.924 0.000 0.903 300 L HN 0.476 nan 8.230 nan 0.000 0.435 301 A N -0.311 122.313 122.820 -0.328 0.000 1.898 301 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 301 A C 2.352 179.804 177.584 -0.220 0.000 1.181 301 A CA 2.240 54.123 52.037 -0.257 0.000 0.620 301 A CB -0.868 18.062 19.000 -0.117 0.000 0.819 301 A HN 0.350 nan 8.150 nan 0.000 0.442 302 T N -0.230 114.225 114.554 -0.165 0.000 2.788 302 T HA -0.112 4.238 4.350 -0.001 0.000 0.268 302 T C 1.855 176.481 174.700 -0.123 0.000 1.044 302 T CA 1.541 63.573 62.100 -0.112 0.000 1.139 302 T CB -0.370 68.459 68.868 -0.065 0.000 0.867 302 T HN 0.170 nan 8.240 nan 0.000 0.454 303 V N 1.013 120.812 119.914 -0.192 0.000 2.307 303 V HA -0.128 3.991 4.120 -0.001 0.000 0.245 303 V C 2.639 178.637 176.094 -0.159 0.000 1.045 303 V CA 1.264 63.454 62.300 -0.184 0.000 1.024 303 V CB -0.668 30.940 31.823 -0.358 0.000 0.651 303 V HN 0.309 nan 8.190 nan 0.000 0.449 304 V N -0.205 119.579 119.914 -0.218 0.000 2.343 304 V HA -0.236 3.883 4.120 -0.001 0.000 0.247 304 V C 2.298 178.336 176.094 -0.094 0.000 1.051 304 V CA 1.905 64.100 62.300 -0.175 0.000 1.036 304 V CB -0.500 31.148 31.823 -0.292 0.000 0.654 304 V HN 0.431 nan 8.190 nan 0.000 0.451 305 L N -0.655 120.506 121.223 -0.103 0.000 2.056 305 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 305 L C 2.607 179.473 176.870 -0.007 0.000 1.078 305 L CA 1.628 56.450 54.840 -0.029 0.000 0.749 305 L CB -0.626 41.408 42.059 -0.042 0.000 0.901 305 L HN 0.281 nan 8.230 nan 0.000 0.433 306 K N 0.243 120.629 120.400 -0.024 0.000 2.009 306 K HA -0.252 4.067 4.320 -0.001 0.000 0.210 306 K C 2.154 178.758 176.600 0.007 0.000 1.049 306 K CA 1.465 57.747 56.287 -0.007 0.000 0.929 306 K CB -0.165 32.329 32.500 -0.010 0.000 0.714 306 K HN -0.053 nan 8.250 nan 0.000 0.440 307 K N 1.480 121.883 120.400 0.005 0.000 2.160 307 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 307 K C 1.498 178.118 176.600 0.033 0.000 1.047 307 K CA 1.333 57.633 56.287 0.022 0.000 0.930 307 K CB -0.133 32.381 32.500 0.023 0.000 0.720 307 K HN 0.121 nan 8.250 nan 0.000 0.450 308 L N -1.304 119.943 121.223 0.040 0.000 2.592 308 L HA 0.234 4.573 4.340 -0.001 0.000 0.227 308 L C 1.024 177.915 176.870 0.036 0.000 1.127 308 L CA 0.267 55.138 54.840 0.051 0.000 0.884 308 L CB 0.008 42.121 42.059 0.091 0.000 1.065 308 L HN 0.456 nan 8.230 nan 0.000 0.457 309 G N 0.495 109.311 108.800 0.026 0.000 2.136 309 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.242 309 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.242 309 G C 0.194 175.104 174.900 0.017 0.000 0.989 309 G CA 0.075 45.186 45.100 0.019 0.000 0.682 309 G HN 0.321 nan 8.290 nan 0.000 0.522 310 R N 0.000 120.513 120.500 0.021 0.000 2.786 310 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 310 R CA 0.000 56.112 56.100 0.019 0.000 0.921 310 R CB 0.000 30.323 30.300 0.038 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535