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 3i4e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRQQQAQEL QKQWETDPRW KGIKRAFTAE DVVRLRGSIQ QEHTLAKRGA DATA SEQUENCE EKLWTLINNE PFVNALGALT GNQAMQQVKA GLKAIYLSGW QVAGDANVAG DATA SEQUENCE EMYPDQSLYP ANSVPLVVKR INNTLTRADQ IQWSEGKNPG DEGYVDFFAP DATA SEQUENCE IVADAEAGFG GVLNAFELMK AMIEAGASGV HFEDQLASVK KCGHMGGKVL DATA SEQUENCE VPTREAVAKL TAARLAADVM GTPTVLVART DAEAADLITS DIDDNDKPYL DATA SEQUENCE TGERTVEGFF RTKPGLEQAI SRGLAYAPYA DLIWCETGKP DLEYAKKFAE DATA SEQUENCE AIHKQFPGKL LSYNCSPSFN WKKNLDDATI AKFQKELGAM GYKFQFITLA DATA SEQUENCE GFHALNYSMF NLAHGYARTQ MSAFVELQQA EFAAADKGFT AVKHQREVGT DATA SEQUENCE GYFDAVTQTV ER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 S N 2.303 117.995 115.700 -0.013 0.000 2.693 2 S HA 0.635 5.096 4.470 -0.015 0.000 0.276 2 S C 0.950 175.540 174.600 -0.017 0.000 1.192 2 S CA -0.752 57.441 58.200 -0.013 0.000 0.994 2 S CB 2.098 65.291 63.200 -0.012 0.000 1.012 2 S HN 0.778 nan 8.310 nan 0.000 0.550 3 R N 0.417 120.908 120.500 -0.014 0.000 2.091 3 R HA -0.140 4.191 4.340 -0.015 0.000 0.238 3 R C 3.025 179.310 176.300 -0.025 0.000 1.136 3 R CA 2.068 58.158 56.100 -0.017 0.000 0.959 3 R CB -1.423 28.871 30.300 -0.010 0.000 0.856 3 R HN 0.886 nan 8.270 nan 0.000 0.437 4 Q N 0.543 120.329 119.800 -0.023 0.000 2.002 4 Q HA -0.277 4.054 4.340 -0.015 0.000 0.204 4 Q C 2.305 178.282 176.000 -0.039 0.000 0.988 4 Q CA 2.397 58.182 55.803 -0.029 0.000 0.843 4 Q CB -1.501 27.224 28.738 -0.022 0.000 0.908 4 Q HN 0.684 nan 8.270 nan 0.000 0.420 5 Q N 0.290 120.071 119.800 -0.033 0.000 2.135 5 Q HA -0.256 4.075 4.340 -0.015 0.000 0.204 5 Q C 2.077 178.048 176.000 -0.048 0.000 0.981 5 Q CA 1.970 57.752 55.803 -0.036 0.000 0.856 5 Q CB -0.593 28.129 28.738 -0.026 0.000 0.902 5 Q HN 0.921 nan 8.270 nan 0.000 0.425 6 Q N -0.659 119.112 119.800 -0.047 0.000 2.123 6 Q HA 0.113 4.444 4.340 -0.015 0.000 0.199 6 Q C 2.540 178.483 176.000 -0.096 0.000 0.966 6 Q CA 1.117 56.885 55.803 -0.059 0.000 0.845 6 Q CB -0.117 28.597 28.738 -0.040 0.000 0.907 6 Q HN 0.726 nan 8.270 nan 0.000 0.439 7 A N 0.933 123.697 122.820 -0.093 0.000 1.930 7 A HA -0.194 4.117 4.320 -0.015 0.000 0.217 7 A C 2.062 179.543 177.584 -0.172 0.000 1.175 7 A CA 1.023 52.980 52.037 -0.134 0.000 0.627 7 A CB -0.254 18.693 19.000 -0.088 0.000 0.815 7 A HN 0.237 nan 8.150 nan 0.000 0.443 8 Q N -0.377 119.350 119.800 -0.120 0.000 2.020 8 Q HA -0.222 4.109 4.340 -0.015 0.000 0.202 8 Q C 1.941 177.856 176.000 -0.142 0.000 0.982 8 Q CA 1.719 57.455 55.803 -0.113 0.000 0.838 8 Q CB -0.484 28.212 28.738 -0.070 0.000 0.899 8 Q HN 0.856 nan 8.270 nan 0.000 0.423 9 E N 0.271 120.396 120.200 -0.125 0.000 2.204 9 E HA -0.172 4.169 4.350 -0.015 0.000 0.195 9 E C 1.911 178.398 176.600 -0.188 0.000 0.990 9 E CA 0.357 56.687 56.400 -0.117 0.000 0.821 9 E CB 0.113 29.767 29.700 -0.078 0.000 0.750 9 E HN 0.083 nan 8.360 nan 0.000 0.477 10 L N 0.735 121.779 121.223 -0.298 0.000 2.068 10 L HA -0.123 4.208 4.340 -0.015 0.000 0.204 10 L C 2.340 178.671 176.870 -0.899 0.000 1.076 10 L CA 1.689 56.202 54.840 -0.546 0.000 0.753 10 L CB -0.600 41.115 42.059 -0.572 0.000 0.910 10 L HN 0.062 nan 8.230 nan 0.000 0.439 11 Q N 0.356 119.740 119.800 -0.695 0.000 2.030 11 Q HA -0.221 4.110 4.340 -0.015 0.000 0.204 11 Q C 2.330 178.190 176.000 -0.234 0.000 0.986 11 Q CA 3.089 58.591 55.803 -0.501 0.000 0.843 11 Q CB -0.395 28.187 28.738 -0.260 0.000 0.904 11 Q HN 0.444 nan 8.270 nan 0.000 0.420 12 K N 0.293 120.593 120.400 -0.167 0.000 2.074 12 K HA -0.280 4.031 4.320 -0.015 0.000 0.209 12 K C 1.948 178.542 176.600 -0.011 0.000 1.048 12 K CA 1.918 58.169 56.287 -0.061 0.000 0.926 12 K CB -1.138 31.331 32.500 -0.053 0.000 0.713 12 K HN 0.517 nan 8.250 nan 0.000 0.444 13 Q N -1.075 118.687 119.800 -0.063 0.000 2.061 13 Q HA -0.139 4.192 4.340 -0.015 0.000 0.204 13 Q C 1.973 178.148 176.000 0.292 0.000 0.984 13 Q CA 2.445 58.295 55.803 0.079 0.000 0.846 13 Q CB -0.278 28.476 28.738 0.027 0.000 0.902 13 Q HN 0.814 nan 8.270 nan 0.000 0.421 14 W N 0.649 121.964 121.300 0.025 0.000 2.425 14 W HA -0.001 4.651 4.660 -0.014 0.000 0.277 14 W C 1.674 178.237 176.519 0.073 0.000 1.231 14 W CA 0.988 58.318 57.345 -0.026 0.000 1.248 14 W CB -0.451 28.879 29.460 -0.217 0.000 1.117 14 W HN 0.404 nan 8.180 nan 0.000 0.568 15 E N -1.027 119.324 120.200 0.252 0.000 2.190 15 E HA -0.069 4.272 4.350 -0.015 0.000 0.191 15 E C 2.019 178.712 176.600 0.155 0.000 0.978 15 E CA 1.406 57.907 56.400 0.168 0.000 0.839 15 E CB -0.225 29.535 29.700 0.100 0.000 0.787 15 E HN 0.012 nan 8.360 nan 0.000 0.473 16 T N 0.684 115.332 114.554 0.157 0.000 2.809 16 T HA -0.074 4.267 4.350 -0.015 0.000 0.260 16 T C 0.747 175.531 174.700 0.140 0.000 1.039 16 T CA 0.608 62.782 62.100 0.125 0.000 1.141 16 T CB -0.074 68.853 68.868 0.099 0.000 0.869 16 T HN 0.050 nan 8.240 nan 0.000 0.437 17 D N 1.804 122.325 120.400 0.201 0.000 2.351 17 D HA 0.074 4.705 4.640 -0.015 0.000 0.251 17 D C -1.494 174.854 176.300 0.081 0.000 1.137 17 D CA -1.849 52.229 54.000 0.131 0.000 0.879 17 D CB 1.751 42.639 40.800 0.147 0.000 1.181 17 D HN 0.080 nan 8.370 nan 0.000 0.448 18 P HA -0.106 nan 4.420 nan 0.000 0.226 18 P C 1.204 178.518 177.300 0.023 0.000 1.153 18 P CA 0.448 63.590 63.100 0.070 0.000 0.777 18 P CB 0.438 32.197 31.700 0.099 0.000 0.794 19 R N 0.424 120.781 120.500 -0.239 0.000 2.091 19 R HA -0.135 4.196 4.340 -0.015 0.000 0.238 19 R C 1.471 177.334 176.300 -0.730 0.000 1.136 19 R CA 1.611 57.240 56.100 -0.785 0.000 0.959 19 R CB -1.462 28.004 30.300 -1.390 0.000 0.856 19 R HN 0.254 nan 8.270 nan 0.000 0.437 20 W N 1.167 122.410 121.300 -0.096 0.000 3.400 20 W HA 0.276 4.927 4.660 -0.016 0.000 0.347 20 W C 0.094 176.604 176.519 -0.015 0.000 1.218 20 W CA -0.986 56.309 57.345 -0.084 0.000 1.837 20 W CB 0.052 29.478 29.460 -0.056 0.000 1.067 20 W HN -0.061 nan 8.180 nan 0.000 0.701 21 K N 0.853 121.359 120.400 0.176 0.000 2.412 21 K HA 0.290 4.601 4.320 -0.015 0.000 0.281 21 K C 1.333 178.029 176.600 0.160 0.000 1.027 21 K CA 1.184 57.568 56.287 0.160 0.000 0.989 21 K CB 0.440 33.029 32.500 0.147 0.000 0.935 21 K HN 0.206 nan 8.250 nan 0.000 0.475 22 G N 3.663 112.543 108.800 0.133 0.000 2.179 22 G HA2 -0.210 3.741 3.960 -0.015 0.000 0.260 22 G HA3 -0.210 3.741 3.960 -0.015 0.000 0.260 22 G C -0.002 174.951 174.900 0.088 0.000 0.977 22 G CA 0.129 45.307 45.100 0.130 0.000 0.641 22 G HN 0.509 nan 8.290 nan 0.000 0.533 23 I N 1.273 121.884 120.570 0.068 0.000 2.336 23 I HA 0.613 4.774 4.170 -0.015 0.000 0.292 23 I C 0.681 176.722 176.117 -0.127 0.000 0.991 23 I CA -0.298 61.001 61.300 -0.001 0.000 1.227 23 I CB 1.036 39.092 38.000 0.093 0.000 1.366 23 I HN 0.320 nan 8.210 nan 0.000 0.466 24 K N 6.869 127.132 120.400 -0.229 0.000 2.185 24 K HA 0.653 4.964 4.320 -0.015 0.000 0.269 24 K C -0.148 176.260 176.600 -0.320 0.000 0.987 24 K CA -0.731 55.372 56.287 -0.307 0.000 0.865 24 K CB 1.060 33.311 32.500 -0.416 0.000 1.090 24 K HN 0.643 nan 8.250 nan 0.000 0.450 25 R N 1.158 121.403 120.500 -0.425 0.000 2.387 25 R HA 0.500 4.831 4.340 -0.015 0.000 0.314 25 R C 0.127 176.181 176.300 -0.411 0.000 0.958 25 R CA -0.566 55.159 56.100 -0.626 0.000 0.846 25 R CB 2.021 31.470 30.300 -1.419 0.000 1.147 25 R HN 0.762 nan 8.270 nan 0.000 0.447 26 A N 4.638 127.416 122.820 -0.071 0.000 2.648 26 A HA 0.238 4.549 4.320 -0.015 0.000 0.269 26 A C -0.412 177.296 177.584 0.206 0.000 1.392 26 A CA -0.054 52.048 52.037 0.109 0.000 1.019 26 A CB -0.694 18.439 19.000 0.222 0.000 1.009 26 A HN 0.648 nan 8.150 nan 0.000 0.565 27 F N -3.615 116.342 119.950 0.011 0.000 2.741 27 F HA 0.643 5.163 4.527 -0.013 0.000 0.311 27 F C -0.183 175.689 175.800 0.119 0.000 1.149 27 F CA -0.599 57.426 58.000 0.042 0.000 0.930 27 F CB 0.549 39.565 39.000 0.026 0.000 1.312 27 F HN -0.010 nan 8.300 nan 0.000 0.450 28 T N -1.259 113.471 114.554 0.293 0.000 2.912 28 T HA 0.655 4.996 4.350 -0.015 0.000 0.280 28 T C 0.893 175.822 174.700 0.382 0.000 0.989 28 T CA -0.177 62.076 62.100 0.254 0.000 0.995 28 T CB 1.539 70.493 68.868 0.145 0.000 1.077 28 T HN 1.198 nan 8.240 nan 0.000 0.531 29 A N -0.248 122.655 122.820 0.140 0.000 1.968 29 A HA 0.016 4.327 4.320 -0.015 0.000 0.217 29 A C 2.216 179.798 177.584 -0.003 0.000 1.169 29 A CA 1.563 53.519 52.037 -0.135 0.000 0.638 29 A CB -1.082 17.557 19.000 -0.602 0.000 0.812 29 A HN 1.033 nan 8.150 nan 0.000 0.446 30 E N 0.059 120.271 120.200 0.021 0.000 2.118 30 E HA -0.242 4.099 4.350 -0.015 0.000 0.195 30 E C 1.035 177.672 176.600 0.062 0.000 0.992 30 E CA 1.448 57.863 56.400 0.025 0.000 0.804 30 E CB -0.078 29.635 29.700 0.021 0.000 0.741 30 E HN 0.564 nan 8.360 nan 0.000 0.458 31 D N -0.065 120.409 120.400 0.124 0.000 2.117 31 D HA -0.127 4.504 4.640 -0.015 0.000 0.198 31 D C 2.102 178.470 176.300 0.113 0.000 0.982 31 D CA 0.919 54.991 54.000 0.120 0.000 0.828 31 D CB -0.302 40.606 40.800 0.179 0.000 0.967 31 D HN 0.108 nan 8.370 nan 0.000 0.464 32 V N 1.015 121.054 119.914 0.209 0.000 2.282 32 V HA -0.224 3.887 4.120 -0.015 0.000 0.249 32 V C 2.666 178.820 176.094 0.100 0.000 1.057 32 V CA 1.199 63.610 62.300 0.185 0.000 1.032 32 V CB -0.532 31.484 31.823 0.321 0.000 0.645 32 V HN 0.063 nan 8.190 nan 0.000 0.447 33 V N -0.233 119.720 119.914 0.066 0.000 2.427 33 V HA -0.212 3.899 4.120 -0.015 0.000 0.248 33 V C 2.498 178.609 176.094 0.029 0.000 1.051 33 V CA 2.139 64.459 62.300 0.032 0.000 1.048 33 V CB -0.792 31.032 31.823 0.002 0.000 0.666 33 V HN 0.482 nan 8.190 nan 0.000 0.456 34 R N -0.337 120.181 120.500 0.029 0.000 2.237 34 R HA -0.034 4.297 4.340 -0.015 0.000 0.219 34 R C 1.767 178.078 176.300 0.017 0.000 1.080 34 R CA 1.172 57.282 56.100 0.018 0.000 0.995 34 R CB -0.018 30.290 30.300 0.013 0.000 0.875 34 R HN 0.479 nan 8.270 nan 0.000 0.462 35 L N -1.266 119.974 121.223 0.028 0.000 2.638 35 L HA 0.225 4.556 4.340 -0.015 0.000 0.232 35 L C 1.967 178.878 176.870 0.069 0.000 1.099 35 L CA -0.090 54.773 54.840 0.037 0.000 0.883 35 L CB 0.061 42.131 42.059 0.019 0.000 1.136 35 L HN -0.003 nan 8.230 nan 0.000 0.492 36 R N 0.995 121.533 120.500 0.064 0.000 2.120 36 R HA 0.040 4.371 4.340 -0.015 0.000 0.234 36 R C 0.946 177.278 176.300 0.053 0.000 1.123 36 R CA 0.737 56.876 56.100 0.065 0.000 0.975 36 R CB -0.216 30.116 30.300 0.053 0.000 0.866 36 R HN 0.388 nan 8.270 nan 0.000 0.446 37 G N -0.767 108.057 108.800 0.041 0.000 2.795 37 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.664 37 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.664 37 G C 0.483 175.397 174.900 0.023 0.000 1.381 37 G CA -0.081 45.037 45.100 0.031 0.000 0.853 37 G HN 0.269 nan 8.290 nan 0.000 0.545 38 S N -0.873 114.836 115.700 0.016 0.000 2.453 38 S HA 0.276 4.737 4.470 -0.015 0.000 0.231 38 S C 1.083 175.689 174.600 0.009 0.000 1.005 38 S CA 1.509 59.716 58.200 0.011 0.000 0.949 38 S CB -0.099 63.105 63.200 0.007 0.000 0.774 38 S HN 0.979 nan 8.310 nan 0.000 0.510 39 I N 0.462 121.038 120.570 0.011 0.000 2.689 39 I HA 0.585 4.746 4.170 -0.015 0.000 0.299 39 I C -0.061 176.062 176.117 0.011 0.000 1.059 39 I CA -0.739 60.564 61.300 0.006 0.000 1.055 39 I CB 2.119 40.119 38.000 0.001 0.000 1.243 39 I HN 0.146 nan 8.210 nan 0.000 0.425 40 Q N 4.695 124.499 119.800 0.006 0.000 2.462 40 Q HA 0.432 4.763 4.340 -0.015 0.000 0.247 40 Q C -0.537 175.450 176.000 -0.022 0.000 1.044 40 Q CA -0.812 54.998 55.803 0.012 0.000 0.803 40 Q CB 0.792 29.543 28.738 0.023 0.000 1.190 40 Q HN 0.692 nan 8.270 nan 0.000 0.507 41 Q N 1.354 121.130 119.800 -0.040 0.000 2.330 41 Q HA 0.132 4.463 4.340 -0.015 0.000 0.279 41 Q C -0.262 175.553 176.000 -0.308 0.000 1.024 41 Q CA 0.162 55.878 55.803 -0.146 0.000 0.900 41 Q CB 0.863 29.518 28.738 -0.139 0.000 1.221 41 Q HN 0.655 nan 8.270 nan 0.000 0.396 42 E N 1.940 121.941 120.200 -0.332 0.000 2.301 42 E HA 0.126 4.467 4.350 -0.015 0.000 0.275 42 E C -0.535 175.741 176.600 -0.540 0.000 1.030 42 E CA -0.210 56.007 56.400 -0.305 0.000 0.852 42 E CB 0.874 30.485 29.700 -0.148 0.000 1.060 42 E HN 0.528 nan 8.360 nan 0.000 0.401 43 H N 2.495 121.558 119.070 -0.011 0.000 2.348 43 H HA 0.131 4.679 4.556 -0.013 0.000 0.232 43 H C 0.752 176.064 175.328 -0.028 0.000 1.419 43 H CA -0.212 55.826 56.048 -0.017 0.000 1.416 43 H CB 0.297 30.053 29.762 -0.010 0.000 1.510 43 H HN 0.423 nan 8.280 nan 0.000 0.507 44 T N 1.258 115.816 114.554 0.007 0.000 2.567 44 T HA -0.253 4.088 4.350 -0.015 0.000 0.261 44 T C 2.295 176.970 174.700 -0.041 0.000 1.123 44 T CA 1.523 63.600 62.100 -0.038 0.000 1.166 44 T CB -0.034 68.782 68.868 -0.087 0.000 0.860 44 T HN 0.372 nan 8.240 nan 0.000 0.436 45 L N 0.331 121.529 121.223 -0.042 0.000 2.017 45 L HA -0.131 4.200 4.340 -0.015 0.000 0.208 45 L C 3.014 179.886 176.870 0.003 0.000 1.073 45 L CA 1.348 56.157 54.840 -0.052 0.000 0.745 45 L CB -0.654 41.392 42.059 -0.022 0.000 0.894 45 L HN 0.328 nan 8.230 nan 0.000 0.432 46 A N -0.271 122.570 122.820 0.035 0.000 1.908 46 A HA -0.281 4.030 4.320 -0.015 0.000 0.218 46 A C 2.360 179.969 177.584 0.042 0.000 1.181 46 A CA 2.112 54.170 52.037 0.035 0.000 0.627 46 A CB -0.446 18.567 19.000 0.022 0.000 0.818 46 A HN 0.338 nan 8.150 nan 0.000 0.445 47 K N -0.608 119.821 120.400 0.049 0.000 1.984 47 K HA -0.114 4.197 4.320 -0.015 0.000 0.209 47 K C 2.340 178.958 176.600 0.030 0.000 1.046 47 K CA 1.257 57.572 56.287 0.047 0.000 0.934 47 K CB -0.199 32.330 32.500 0.048 0.000 0.717 47 K HN 0.409 nan 8.250 nan 0.000 0.438 48 R N -0.417 120.087 120.500 0.007 0.000 2.120 48 R HA -0.081 4.250 4.340 -0.015 0.000 0.234 48 R C 2.397 178.715 176.300 0.031 0.000 1.123 48 R CA 1.266 57.367 56.100 0.002 0.000 0.975 48 R CB -0.413 29.858 30.300 -0.047 0.000 0.866 48 R HN 0.368 nan 8.270 nan 0.000 0.446 49 G N 0.978 109.799 108.800 0.036 0.000 2.402 49 G HA2 -0.211 3.739 3.960 -0.015 0.000 0.216 49 G HA3 -0.211 3.739 3.960 -0.015 0.000 0.216 49 G C 1.593 176.536 174.900 0.072 0.000 1.162 49 G CA 0.698 45.837 45.100 0.065 0.000 0.777 49 G HN 0.384 nan 8.290 nan 0.000 0.539 50 A N 1.031 123.887 122.820 0.062 0.000 1.877 50 A HA -0.032 4.279 4.320 -0.015 0.000 0.216 50 A C 2.153 179.796 177.584 0.098 0.000 1.186 50 A CA 1.961 54.039 52.037 0.068 0.000 0.620 50 A CB -0.416 18.611 19.000 0.044 0.000 0.822 50 A HN 0.446 nan 8.150 nan 0.000 0.443 51 E N -0.551 119.694 120.200 0.076 0.000 2.077 51 E HA -0.200 4.141 4.350 -0.015 0.000 0.193 51 E C 2.127 178.815 176.600 0.148 0.000 0.989 51 E CA 1.382 57.842 56.400 0.100 0.000 0.800 51 E CB -0.132 29.602 29.700 0.057 0.000 0.746 51 E HN 0.638 nan 8.360 nan 0.000 0.452 52 K N 0.756 121.223 120.400 0.111 0.000 2.097 52 K HA -0.151 4.160 4.320 -0.015 0.000 0.205 52 K C 2.187 178.857 176.600 0.116 0.000 1.050 52 K CA 0.649 57.000 56.287 0.105 0.000 0.938 52 K CB -0.024 32.533 32.500 0.095 0.000 0.718 52 K HN 0.038 nan 8.250 nan 0.000 0.442 53 L N 0.926 122.226 121.223 0.128 0.000 2.141 53 L HA -0.143 4.188 4.340 -0.015 0.000 0.209 53 L C 1.936 178.903 176.870 0.162 0.000 1.094 53 L CA 1.503 56.416 54.840 0.122 0.000 0.763 53 L CB -0.565 41.548 42.059 0.090 0.000 0.908 53 L HN 0.406 nan 8.230 nan 0.000 0.437 54 W N 0.010 121.305 121.300 -0.009 0.000 2.380 54 W HA -0.245 4.406 4.660 -0.016 0.000 0.317 54 W C 1.988 178.505 176.519 -0.004 0.000 1.196 54 W CA 1.921 59.253 57.345 -0.022 0.000 1.307 54 W CB -0.370 29.052 29.460 -0.063 0.000 1.157 54 W HN 0.147 nan 8.180 nan 0.000 0.483 55 T N 2.458 117.024 114.554 0.020 0.000 2.665 55 T HA -0.263 4.078 4.350 -0.015 0.000 0.268 55 T C 1.932 176.567 174.700 -0.109 0.000 1.035 55 T CA 2.072 64.120 62.100 -0.087 0.000 1.151 55 T CB -0.810 68.073 68.868 0.025 0.000 0.862 55 T HN 0.134 nan 8.240 nan 0.000 0.438 56 L N 0.380 121.584 121.223 -0.032 0.000 1.970 56 L HA -0.105 4.226 4.340 -0.015 0.000 0.212 56 L C 2.624 179.467 176.870 -0.044 0.000 1.071 56 L CA 1.182 56.013 54.840 -0.014 0.000 0.751 56 L CB -0.603 41.485 42.059 0.048 0.000 0.889 56 L HN 0.219 nan 8.230 nan 0.000 0.432 57 I N 0.263 120.801 120.570 -0.053 0.000 2.185 57 I HA -0.351 3.810 4.170 -0.015 0.000 0.246 57 I C 1.757 177.764 176.117 -0.184 0.000 1.088 57 I CA 2.045 63.304 61.300 -0.068 0.000 1.347 57 I CB -1.050 36.902 38.000 -0.080 0.000 1.041 57 I HN 0.433 nan 8.210 nan 0.000 0.415 58 N N 0.114 118.593 118.700 -0.368 0.000 2.373 58 N HA -0.042 4.689 4.740 -0.015 0.000 0.181 58 N C 1.167 176.558 175.510 -0.198 0.000 1.082 58 N CA 0.276 53.102 53.050 -0.373 0.000 0.885 58 N CB 0.217 38.318 38.487 -0.645 0.000 0.977 58 N HN 0.328 nan 8.380 nan 0.000 0.462 59 N N -0.174 118.442 118.700 -0.140 0.000 2.557 59 N HA 0.048 4.779 4.740 -0.015 0.000 0.217 59 N C 0.076 175.555 175.510 -0.052 0.000 1.062 59 N CA 0.269 53.269 53.050 -0.084 0.000 0.863 59 N CB 0.063 38.506 38.487 -0.073 0.000 1.390 59 N HN 0.047 nan 8.380 nan 0.000 0.445 60 E N 1.172 121.343 120.200 -0.048 0.000 2.392 60 E HA 0.153 4.494 4.350 -0.015 0.000 0.259 60 E C -1.509 175.079 176.600 -0.021 0.000 1.108 60 E CA -1.504 54.864 56.400 -0.054 0.000 0.916 60 E CB 0.717 30.369 29.700 -0.079 0.000 0.989 60 E HN 0.025 nan 8.360 nan 0.000 0.432 61 P HA -0.022 nan 4.420 nan 0.000 0.218 61 P C -0.578 176.900 177.300 0.297 0.000 1.148 61 P CA 1.263 64.421 63.100 0.097 0.000 0.822 61 P CB 0.026 31.778 31.700 0.087 0.000 0.784 62 F N -6.183 113.782 119.950 0.025 0.000 2.978 62 F HA 0.544 5.062 4.527 -0.016 0.000 0.324 62 F C -2.044 173.794 175.800 0.064 0.000 1.157 62 F CA -1.521 56.509 58.000 0.051 0.000 0.879 62 F CB 0.598 39.628 39.000 0.050 0.000 1.364 62 F HN -0.510 nan 8.300 nan 0.000 0.465 63 V N 2.524 122.599 119.914 0.268 0.000 2.531 63 V HA 0.485 4.596 4.120 -0.015 0.000 0.301 63 V C -1.320 174.886 176.094 0.187 0.000 1.034 63 V CA -0.686 61.716 62.300 0.171 0.000 0.865 63 V CB 1.627 33.636 31.823 0.310 0.000 0.995 63 V HN 0.873 nan 8.190 nan 0.000 0.424 64 N N 3.425 122.180 118.700 0.092 0.000 2.314 64 N HA 0.869 5.600 4.740 -0.015 0.000 0.304 64 N C -0.725 174.768 175.510 -0.028 0.000 1.073 64 N CA -0.537 52.524 53.050 0.018 0.000 0.822 64 N CB 2.568 41.151 38.487 0.159 0.000 1.280 64 N HN 0.793 nan 8.380 nan 0.000 0.489 65 A N 1.237 124.001 122.820 -0.094 0.000 2.532 65 A HA 0.821 5.131 4.320 -0.015 0.000 0.290 65 A C -1.297 176.330 177.584 0.072 0.000 1.143 65 A CA -0.777 51.280 52.037 0.032 0.000 0.728 65 A CB 1.286 20.354 19.000 0.114 0.000 1.317 65 A HN 0.596 nan 8.150 nan 0.000 0.414 66 L N 0.614 121.917 121.223 0.134 0.000 2.401 66 L HA 0.602 4.933 4.340 -0.015 0.000 0.266 66 L C 0.744 177.749 176.870 0.225 0.000 0.991 66 L CA -1.036 53.893 54.840 0.149 0.000 0.818 66 L CB 2.170 44.288 42.059 0.097 0.000 1.321 66 L HN 0.942 nan 8.230 nan 0.000 0.413 67 G N 1.464 110.429 108.800 0.276 0.000 2.313 67 G HA2 0.430 4.381 3.960 -0.015 0.000 0.250 67 G HA3 0.430 4.381 3.960 -0.015 0.000 0.250 67 G C -0.262 174.748 174.900 0.184 0.000 1.281 67 G CA 0.047 45.329 45.100 0.303 0.000 0.917 67 G HN 0.704 nan 8.290 nan 0.000 0.501 68 A N 2.389 125.285 122.820 0.126 0.000 2.342 68 A HA 0.628 4.939 4.320 -0.015 0.000 0.323 68 A C 0.565 178.183 177.584 0.057 0.000 1.125 68 A CA -0.750 51.340 52.037 0.089 0.000 0.785 68 A CB 1.288 20.334 19.000 0.075 0.000 1.221 68 A HN 1.402 nan 8.150 nan 0.000 0.463 69 L N 0.803 122.063 121.223 0.062 0.000 2.858 69 L HA 0.465 4.796 4.340 -0.015 0.000 0.251 69 L C 0.437 177.319 176.870 0.021 0.000 1.149 69 L CA 0.455 55.319 54.840 0.040 0.000 0.955 69 L CB 0.102 42.203 42.059 0.070 0.000 1.289 69 L HN 0.685 nan 8.230 nan 0.000 0.542 70 T N -4.785 109.785 114.554 0.026 0.000 2.843 70 T HA 0.560 4.901 4.350 -0.015 0.000 0.302 70 T C 0.939 175.648 174.700 0.015 0.000 1.232 70 T CA -0.093 62.015 62.100 0.014 0.000 1.009 70 T CB 1.257 70.135 68.868 0.016 0.000 1.254 70 T HN 0.007 nan 8.240 nan 0.000 0.504 71 G N 1.100 109.902 108.800 0.004 0.000 2.476 71 G HA2 -0.233 3.718 3.960 -0.015 0.000 0.218 71 G HA3 -0.233 3.718 3.960 -0.015 0.000 0.218 71 G C 1.239 176.139 174.900 -0.000 0.000 1.164 71 G CA 1.108 46.206 45.100 -0.003 0.000 0.768 71 G HN 0.883 nan 8.290 nan 0.000 0.560 72 N N 0.037 118.741 118.700 0.007 0.000 2.036 72 N HA -0.170 4.561 4.740 -0.015 0.000 0.195 72 N C 2.417 177.954 175.510 0.044 0.000 1.037 72 N CA 1.322 54.384 53.050 0.021 0.000 0.855 72 N CB -0.175 38.331 38.487 0.031 0.000 1.033 72 N HN 0.428 nan 8.380 nan 0.000 0.423 73 Q N 0.515 120.345 119.800 0.049 0.000 2.030 73 Q HA -0.173 4.158 4.340 -0.015 0.000 0.204 73 Q C 2.314 178.356 176.000 0.069 0.000 0.986 73 Q CA 1.539 57.380 55.803 0.064 0.000 0.843 73 Q CB -0.224 28.553 28.738 0.066 0.000 0.904 73 Q HN 0.419 nan 8.270 nan 0.000 0.420 74 A N 1.206 124.061 122.820 0.059 0.000 1.892 74 A HA -0.253 4.058 4.320 -0.015 0.000 0.218 74 A C 2.060 179.687 177.584 0.072 0.000 1.188 74 A CA 1.813 53.890 52.037 0.066 0.000 0.631 74 A CB -0.701 18.329 19.000 0.050 0.000 0.822 74 A HN 0.449 nan 8.150 nan 0.000 0.447 75 M N -1.144 118.484 119.600 0.046 0.000 2.108 75 M HA -0.218 4.253 4.480 -0.015 0.000 0.261 75 M C 2.128 178.489 176.300 0.103 0.000 1.066 75 M CA 1.772 57.095 55.300 0.039 0.000 1.107 75 M CB -0.218 32.353 32.600 -0.047 0.000 1.356 75 M HN 0.370 nan 8.290 nan 0.000 0.406 76 Q N 0.278 120.141 119.800 0.105 0.000 2.119 76 Q HA -0.183 4.148 4.340 -0.015 0.000 0.201 76 Q C 1.881 177.955 176.000 0.123 0.000 0.972 76 Q CA 1.620 57.508 55.803 0.142 0.000 0.847 76 Q CB -0.642 28.191 28.738 0.159 0.000 0.903 76 Q HN 0.681 nan 8.270 nan 0.000 0.433 77 Q N -0.130 119.732 119.800 0.103 0.000 2.112 77 Q HA -0.134 4.197 4.340 -0.015 0.000 0.206 77 Q C 2.188 178.241 176.000 0.090 0.000 0.987 77 Q CA 1.668 57.525 55.803 0.091 0.000 0.858 77 Q CB -0.058 28.736 28.738 0.093 0.000 0.905 77 Q HN 0.187 nan 8.270 nan 0.000 0.420 78 V N 0.946 120.926 119.914 0.110 0.000 2.307 78 V HA -0.233 3.878 4.120 -0.015 0.000 0.245 78 V C 1.970 178.107 176.094 0.071 0.000 1.045 78 V CA 1.697 64.054 62.300 0.095 0.000 1.024 78 V CB -0.416 31.498 31.823 0.151 0.000 0.651 78 V HN 0.276 nan 8.190 nan 0.000 0.449 79 K N 0.393 120.875 120.400 0.137 0.000 2.209 79 K HA -0.084 4.227 4.320 -0.015 0.000 0.204 79 K C 2.136 178.787 176.600 0.085 0.000 1.048 79 K CA 1.323 57.683 56.287 0.121 0.000 0.940 79 K CB -0.311 32.300 32.500 0.185 0.000 0.729 79 K HN 0.488 nan 8.250 nan 0.000 0.451 80 A N 0.120 122.990 122.820 0.083 0.000 2.119 80 A HA 0.079 4.390 4.320 -0.015 0.000 0.217 80 A C 1.593 179.197 177.584 0.033 0.000 1.153 80 A CA 1.415 53.489 52.037 0.061 0.000 0.692 80 A CB -0.131 18.901 19.000 0.054 0.000 0.799 80 A HN 0.440 nan 8.150 nan 0.000 0.458 81 G N -1.993 106.821 108.800 0.024 0.000 2.296 81 G HA2 -0.130 3.821 3.960 -0.015 0.000 0.188 81 G HA3 -0.130 3.821 3.960 -0.015 0.000 0.188 81 G C 0.139 175.042 174.900 0.005 0.000 1.000 81 G CA -0.100 45.003 45.100 0.004 0.000 0.672 81 G HN 0.332 nan 8.290 nan 0.000 0.483 82 L N 0.473 121.711 121.223 0.024 0.000 2.461 82 L HA 0.367 4.698 4.340 -0.015 0.000 0.272 82 L C 1.480 178.377 176.870 0.044 0.000 1.197 82 L CA 0.238 55.098 54.840 0.034 0.000 0.836 82 L CB 0.717 42.810 42.059 0.056 0.000 1.105 82 L HN 0.098 nan 8.230 nan 0.000 0.477 83 K N 1.471 121.904 120.400 0.054 0.000 2.358 83 K HA 0.410 4.721 4.320 -0.015 0.000 0.200 83 K C -0.140 176.533 176.600 0.122 0.000 1.030 83 K CA -0.055 56.272 56.287 0.068 0.000 1.097 83 K CB 0.901 33.428 32.500 0.044 0.000 0.862 83 K HN 0.679 nan 8.250 nan 0.000 0.534 84 A N 0.920 123.835 122.820 0.160 0.000 2.606 84 A HA 0.667 4.978 4.320 -0.015 0.000 0.293 84 A C -1.563 176.160 177.584 0.232 0.000 1.082 84 A CA -0.740 51.437 52.037 0.232 0.000 0.685 84 A CB 1.148 20.381 19.000 0.388 0.000 1.284 84 A HN 0.099 nan 8.150 nan 0.000 0.408 85 I N 1.116 121.830 120.570 0.241 0.000 2.465 85 I HA 0.392 4.553 4.170 -0.015 0.000 0.291 85 I C -1.135 175.146 176.117 0.274 0.000 1.014 85 I CA -0.584 60.842 61.300 0.210 0.000 1.093 85 I CB 1.855 39.936 38.000 0.136 0.000 1.267 85 I HN 0.733 nan 8.210 nan 0.000 0.431 86 Y N 6.818 127.196 120.300 0.130 0.000 2.387 86 Y HA 0.637 5.177 4.550 -0.015 0.000 0.336 86 Y C -1.301 174.628 175.900 0.049 0.000 1.067 86 Y CA -0.862 57.285 58.100 0.078 0.000 1.114 86 Y CB 1.527 39.975 38.460 -0.019 0.000 1.208 86 Y HN 0.435 nan 8.280 nan 0.000 0.458 87 L N 5.908 126.612 121.223 -0.865 0.000 2.353 87 L HA 0.379 4.710 4.340 -0.015 0.000 0.270 87 L C -0.369 176.020 176.870 -0.802 0.000 1.003 87 L CA -0.395 54.103 54.840 -0.570 0.000 0.862 87 L CB 0.928 42.797 42.059 -0.317 0.000 1.221 87 L HN 0.704 nan 8.230 nan 0.000 0.430 88 S N 2.089 117.556 115.700 -0.388 0.000 2.548 88 S HA 0.269 4.730 4.470 -0.015 0.000 0.277 88 S C 1.246 175.877 174.600 0.052 0.000 1.315 88 S CA 0.178 58.375 58.200 -0.005 0.000 1.050 88 S CB 1.509 64.896 63.200 0.311 0.000 0.918 88 S HN 0.787 nan 8.310 nan 0.000 0.497 89 G N 3.109 112.006 108.800 0.162 0.000 2.551 89 G HA2 -0.084 3.867 3.960 -0.015 0.000 0.216 89 G HA3 -0.084 3.867 3.960 -0.015 0.000 0.216 89 G C 0.988 176.037 174.900 0.248 0.000 1.137 89 G CA -0.077 45.142 45.100 0.199 0.000 0.798 89 G HN 0.857 nan 8.290 nan 0.000 0.536 90 W N 1.257 122.636 121.300 0.132 0.000 2.354 90 W HA -0.089 4.566 4.660 -0.008 0.000 0.315 90 W C 2.797 179.333 176.519 0.029 0.000 1.206 90 W CA 1.694 59.095 57.345 0.092 0.000 1.290 90 W CB 0.130 29.636 29.460 0.076 0.000 1.152 90 W HN 0.235 nan 8.180 nan 0.000 0.489 91 Q N -0.594 119.464 119.800 0.431 0.000 2.167 91 Q HA -0.177 4.154 4.340 -0.015 0.000 0.202 91 Q C 2.044 178.083 176.000 0.066 0.000 0.970 91 Q CA 1.715 57.713 55.803 0.326 0.000 0.855 91 Q CB -0.457 28.466 28.738 0.309 0.000 0.911 91 Q HN 0.225 nan 8.270 nan 0.000 0.438 92 V N 0.938 120.820 119.914 -0.054 0.000 2.307 92 V HA -0.243 3.868 4.120 -0.015 0.000 0.245 92 V C 2.296 178.176 176.094 -0.356 0.000 1.045 92 V CA 1.754 63.912 62.300 -0.236 0.000 1.024 92 V CB -0.915 30.678 31.823 -0.383 0.000 0.651 92 V HN 0.373 nan 8.190 nan 0.000 0.449 93 A N 0.603 123.202 122.820 -0.367 0.000 1.908 93 A HA -0.143 4.168 4.320 -0.015 0.000 0.218 93 A C 2.387 179.890 177.584 -0.134 0.000 1.181 93 A CA 2.134 54.091 52.037 -0.133 0.000 0.627 93 A CB -1.204 17.850 19.000 0.090 0.000 0.818 93 A HN 0.541 nan 8.150 nan 0.000 0.445 94 G N -1.855 106.788 108.800 -0.263 0.000 2.421 94 G HA2 0.024 3.975 3.960 -0.015 0.000 0.217 94 G HA3 0.024 3.975 3.960 -0.015 0.000 0.217 94 G C 0.879 175.733 174.900 -0.076 0.000 1.143 94 G CA 1.520 46.474 45.100 -0.244 0.000 0.784 94 G HN 0.531 nan 8.290 nan 0.000 0.541 95 D N -2.541 117.831 120.400 -0.045 0.000 2.557 95 D HA 0.297 4.928 4.640 -0.015 0.000 0.317 95 D C 0.783 177.063 176.300 -0.034 0.000 1.403 95 D CA 0.489 54.482 54.000 -0.012 0.000 0.886 95 D CB 0.104 40.948 40.800 0.073 0.000 1.363 95 D HN 0.175 nan 8.370 nan 0.000 0.458 96 A N 0.633 123.408 122.820 -0.075 0.000 2.602 96 A HA 0.284 4.595 4.320 -0.015 0.000 0.238 96 A C -0.154 177.354 177.584 -0.127 0.000 0.863 96 A CA -0.570 51.419 52.037 -0.079 0.000 1.148 96 A CB -0.798 18.171 19.000 -0.052 0.000 1.227 96 A HN 0.225 nan 8.150 nan 0.000 0.460 97 N N -1.116 117.492 118.700 -0.154 0.000 2.493 97 N HA 0.347 5.078 4.740 -0.015 0.000 0.275 97 N C 0.598 176.077 175.510 -0.051 0.000 1.186 97 N CA -0.193 52.768 53.050 -0.148 0.000 0.978 97 N CB 1.453 39.849 38.487 -0.152 0.000 1.184 97 N HN -0.027 nan 8.380 nan 0.000 0.487 98 V N 0.567 120.471 119.914 -0.016 0.000 3.141 98 V HA -0.029 4.082 4.120 -0.015 0.000 0.265 98 V C 1.944 178.049 176.094 0.019 0.000 1.126 98 V CA 1.760 64.058 62.300 -0.003 0.000 1.141 98 V CB -1.317 30.505 31.823 -0.002 0.000 0.743 98 V HN 0.881 nan 8.190 nan 0.000 0.492 99 A N -0.117 122.737 122.820 0.057 0.000 2.014 99 A HA 0.244 4.555 4.320 -0.015 0.000 0.218 99 A C 2.024 179.609 177.584 0.001 0.000 1.163 99 A CA 1.177 53.253 52.037 0.065 0.000 0.652 99 A CB -0.762 18.341 19.000 0.171 0.000 0.808 99 A HN 1.545 nan 8.150 nan 0.000 0.449 100 G N -0.651 108.129 108.800 -0.032 0.000 2.198 100 G HA2 -0.188 3.763 3.960 -0.015 0.000 0.257 100 G HA3 -0.188 3.763 3.960 -0.015 0.000 0.257 100 G C -0.259 174.567 174.900 -0.123 0.000 1.042 100 G CA 0.449 45.509 45.100 -0.067 0.000 0.791 100 G HN 0.562 nan 8.290 nan 0.000 0.502 101 E N -0.946 119.120 120.200 -0.223 0.000 2.281 101 E HA 0.544 4.885 4.350 -0.015 0.000 0.262 101 E C 0.084 176.401 176.600 -0.470 0.000 0.933 101 E CA -1.093 55.061 56.400 -0.410 0.000 0.809 101 E CB 1.473 30.731 29.700 -0.737 0.000 1.242 101 E HN 0.289 nan 8.360 nan 0.000 0.418 102 M N 2.440 121.794 119.600 -0.410 0.000 2.063 102 M HA 0.282 4.753 4.480 -0.015 0.000 0.348 102 M C -1.666 174.449 176.300 -0.308 0.000 1.180 102 M CA -0.141 54.992 55.300 -0.278 0.000 1.059 102 M CB 0.092 32.612 32.600 -0.134 0.000 1.544 102 M HN 0.452 nan 8.290 nan 0.000 0.447 103 Y N 5.223 125.475 120.300 -0.081 0.000 2.549 103 Y HA 0.660 5.223 4.550 0.022 0.000 0.339 103 Y C -2.072 173.705 175.900 -0.206 0.000 1.053 103 Y CA -2.178 55.873 58.100 -0.082 0.000 1.105 103 Y CB 1.446 39.908 38.460 0.003 0.000 1.258 103 Y HN 0.531 nan 8.280 nan 0.000 0.478 104 P HA 0.006 nan 4.420 nan 0.000 0.278 104 P C -0.947 176.254 177.300 -0.164 0.000 1.266 104 P CA -0.379 62.616 63.100 -0.175 0.000 0.807 104 P CB 0.915 32.581 31.700 -0.058 0.000 1.094 105 D N 0.868 121.134 120.400 -0.223 0.000 2.489 105 D HA 0.014 4.645 4.640 -0.015 0.000 0.237 105 D C -0.005 176.274 176.300 -0.035 0.000 1.212 105 D CA 0.591 54.541 54.000 -0.084 0.000 1.058 105 D CB -0.383 40.467 40.800 0.082 0.000 1.098 105 D HN 0.233 nan 8.370 nan 0.000 0.509 106 Q N 0.732 120.484 119.800 -0.080 0.000 2.038 106 Q HA 0.099 4.430 4.340 -0.015 0.000 0.240 106 Q C -0.190 175.665 176.000 -0.242 0.000 0.831 106 Q CA -0.312 55.410 55.803 -0.135 0.000 1.068 106 Q CB 0.542 29.212 28.738 -0.113 0.000 1.241 106 Q HN 0.258 nan 8.270 nan 0.000 0.435 107 S N 0.519 116.023 115.700 -0.327 0.000 3.614 107 S HA -0.190 4.271 4.470 -0.015 0.000 0.360 107 S C 0.753 175.128 174.600 -0.375 0.000 1.023 107 S CA 0.497 58.360 58.200 -0.563 0.000 1.114 107 S CB -1.362 61.332 63.200 -0.845 0.000 0.907 107 S HN 0.501 nan 8.310 nan 0.000 0.470 108 L N -0.710 120.279 121.223 -0.390 0.000 2.307 108 L HA 0.150 4.481 4.340 -0.015 0.000 0.211 108 L C 1.310 177.934 176.870 -0.410 0.000 1.099 108 L CA 0.484 55.022 54.840 -0.503 0.000 0.816 108 L CB -0.108 41.398 42.059 -0.922 0.000 0.952 108 L HN 0.701 nan 8.230 nan 0.000 0.455 109 Y N -0.601 119.651 120.300 -0.079 0.000 2.299 109 Y HA 0.470 5.038 4.550 0.031 0.000 0.335 109 Y C -2.384 173.554 175.900 0.064 0.000 1.287 109 Y CA -3.772 54.402 58.100 0.122 0.000 1.424 109 Y CB -1.424 37.167 38.460 0.219 0.000 1.326 109 Y HN -0.196 nan 8.280 nan 0.000 0.567 110 P HA 0.155 nan 4.420 nan 0.000 0.271 110 P C 0.001 177.195 177.300 -0.175 0.000 1.216 110 P CA 0.240 63.341 63.100 0.001 0.000 0.776 110 P CB 1.217 32.939 31.700 0.036 0.000 0.881 111 A N 3.429 125.960 122.820 -0.483 0.000 2.125 111 A HA -0.185 4.126 4.320 -0.015 0.000 0.219 111 A C 1.504 178.817 177.584 -0.453 0.000 1.156 111 A CA 1.488 52.966 52.037 -0.931 0.000 0.671 111 A CB -1.067 17.461 19.000 -0.787 0.000 0.794 111 A HN 0.694 nan 8.150 nan 0.000 0.459 112 N N -0.469 118.101 118.700 -0.216 0.000 2.398 112 N HA 0.031 4.762 4.740 -0.015 0.000 0.188 112 N C 1.024 176.490 175.510 -0.074 0.000 1.122 112 N CA 0.971 53.947 53.050 -0.124 0.000 0.866 112 N CB -0.455 37.982 38.487 -0.083 0.000 0.970 112 N HN 0.234 nan 8.380 nan 0.000 0.462 113 S N 0.440 116.120 115.700 -0.033 0.000 2.345 113 S HA -0.039 4.422 4.470 -0.015 0.000 0.220 113 S C 2.014 176.574 174.600 -0.067 0.000 1.031 113 S CA 0.993 59.177 58.200 -0.027 0.000 0.996 113 S CB -0.261 62.936 63.200 -0.005 0.000 0.882 113 S HN 0.185 nan 8.310 nan 0.000 0.445 114 V N 2.940 122.831 119.914 -0.037 0.000 2.295 114 V HA -0.108 4.003 4.120 -0.015 0.000 0.246 114 V C -0.780 175.272 176.094 -0.071 0.000 1.049 114 V CA 1.740 64.002 62.300 -0.063 0.000 1.024 114 V CB -1.855 29.953 31.823 -0.026 0.000 0.648 114 V HN 0.320 nan 8.190 nan 0.000 0.447 115 P HA -0.134 nan 4.420 nan 0.000 0.216 115 P C 1.966 179.235 177.300 -0.052 0.000 1.150 115 P CA 1.196 64.257 63.100 -0.064 0.000 0.837 115 P CB -0.061 31.597 31.700 -0.069 0.000 0.786 116 L N -0.876 120.317 121.223 -0.050 0.000 2.012 116 L HA -0.132 4.199 4.340 -0.015 0.000 0.210 116 L C 2.290 179.137 176.870 -0.038 0.000 1.073 116 L CA 1.974 56.790 54.840 -0.040 0.000 0.748 116 L CB -1.556 40.480 42.059 -0.039 0.000 0.891 116 L HN -0.065 nan 8.230 nan 0.000 0.431 117 V N -1.272 118.612 119.914 -0.051 0.000 2.548 117 V HA -0.169 3.942 4.120 -0.015 0.000 0.249 117 V C 2.619 178.690 176.094 -0.038 0.000 1.055 117 V CA 0.646 62.918 62.300 -0.047 0.000 1.065 117 V CB -0.152 31.634 31.823 -0.063 0.000 0.681 117 V HN 0.169 nan 8.190 nan 0.000 0.462 118 V N 0.382 120.269 119.914 -0.045 0.000 2.324 118 V HA -0.309 3.802 4.120 -0.015 0.000 0.250 118 V C 2.558 178.646 176.094 -0.010 0.000 1.060 118 V CA 2.411 64.691 62.300 -0.033 0.000 1.042 118 V CB -0.632 31.166 31.823 -0.042 0.000 0.650 118 V HN 0.516 nan 8.190 nan 0.000 0.450 119 K N 0.218 120.611 120.400 -0.012 0.000 2.097 119 K HA -0.113 4.198 4.320 -0.015 0.000 0.205 119 K C 2.191 178.795 176.600 0.007 0.000 1.050 119 K CA 1.349 57.637 56.287 0.002 0.000 0.938 119 K CB -0.303 32.195 32.500 -0.003 0.000 0.718 119 K HN 0.354 nan 8.250 nan 0.000 0.442 120 R N -0.061 120.437 120.500 -0.003 0.000 2.082 120 R HA -0.059 4.272 4.340 -0.015 0.000 0.234 120 R C 2.348 178.648 176.300 0.000 0.000 1.136 120 R CA 2.031 58.129 56.100 -0.003 0.000 0.935 120 R CB -0.559 29.735 30.300 -0.011 0.000 0.842 120 R HN 0.193 nan 8.270 nan 0.000 0.430 121 I N 1.246 121.817 120.570 0.003 0.000 2.151 121 I HA -0.336 3.825 4.170 -0.015 0.000 0.243 121 I C 1.908 178.037 176.117 0.020 0.000 1.080 121 I CA 1.240 62.546 61.300 0.009 0.000 1.339 121 I CB -0.420 37.590 38.000 0.016 0.000 1.039 121 I HN 0.208 nan 8.210 nan 0.000 0.409 122 N N 0.860 119.586 118.700 0.043 0.000 2.244 122 N HA -0.138 4.593 4.740 -0.015 0.000 0.183 122 N C 1.559 177.114 175.510 0.074 0.000 1.016 122 N CA 1.074 54.177 53.050 0.087 0.000 0.866 122 N CB -0.489 38.057 38.487 0.099 0.000 0.980 122 N HN 0.379 nan 8.380 nan 0.000 0.430 123 N N 0.232 118.953 118.700 0.035 0.000 2.106 123 N HA -0.059 4.672 4.740 -0.015 0.000 0.188 123 N C 1.698 177.193 175.510 -0.024 0.000 1.029 123 N CA 1.124 54.184 53.050 0.018 0.000 0.848 123 N CB -0.819 37.676 38.487 0.014 0.000 1.007 123 N HN 0.164 nan 8.380 nan 0.000 0.423 124 T N 1.870 116.400 114.554 -0.040 0.000 2.674 124 T HA -0.023 4.318 4.350 -0.015 0.000 0.265 124 T C 2.074 176.670 174.700 -0.173 0.000 1.039 124 T CA 0.812 62.857 62.100 -0.091 0.000 1.150 124 T CB -0.382 68.444 68.868 -0.071 0.000 0.864 124 T HN 0.124 nan 8.240 nan 0.000 0.427 125 L N 0.698 121.835 121.223 -0.144 0.000 2.079 125 L HA -0.134 4.197 4.340 -0.015 0.000 0.210 125 L C 2.885 179.523 176.870 -0.386 0.000 1.081 125 L CA 1.183 55.869 54.840 -0.257 0.000 0.752 125 L CB -1.099 40.879 42.059 -0.134 0.000 0.896 125 L HN 0.294 nan 8.230 nan 0.000 0.433 126 T N -1.025 113.441 114.554 -0.147 0.000 2.788 126 T HA -0.214 4.127 4.350 -0.015 0.000 0.268 126 T C 2.046 176.632 174.700 -0.190 0.000 1.044 126 T CA 1.329 63.408 62.100 -0.036 0.000 1.139 126 T CB -0.154 68.787 68.868 0.121 0.000 0.867 126 T HN 0.142 nan 8.240 nan 0.000 0.454 127 R N 1.442 121.801 120.500 -0.235 0.000 2.090 127 R HA 0.176 4.507 4.340 -0.015 0.000 0.228 127 R C 2.392 178.446 176.300 -0.409 0.000 1.110 127 R CA 1.388 57.297 56.100 -0.318 0.000 0.973 127 R CB -0.859 29.313 30.300 -0.214 0.000 0.869 127 R HN 0.328 nan 8.270 nan 0.000 0.440 128 A N 0.579 123.072 122.820 -0.545 0.000 1.908 128 A HA -0.225 4.086 4.320 -0.015 0.000 0.218 128 A C 2.061 179.232 177.584 -0.688 0.000 1.181 128 A CA 1.988 53.461 52.037 -0.940 0.000 0.627 128 A CB -0.836 17.070 19.000 -1.824 0.000 0.818 128 A HN 0.568 nan 8.150 nan 0.000 0.445 129 D N -1.040 119.108 120.400 -0.420 0.000 2.183 129 D HA -0.147 4.484 4.640 -0.015 0.000 0.203 129 D C 2.002 178.316 176.300 0.023 0.000 0.969 129 D CA 1.297 55.262 54.000 -0.058 0.000 0.842 129 D CB -0.046 40.655 40.800 -0.165 0.000 0.957 129 D HN 0.633 nan 8.370 nan 0.000 0.484 130 Q N 0.143 119.868 119.800 -0.126 0.000 2.079 130 Q HA -0.082 4.249 4.340 -0.015 0.000 0.200 130 Q C 2.497 178.491 176.000 -0.011 0.000 0.974 130 Q CA 0.884 56.607 55.803 -0.132 0.000 0.840 130 Q CB 0.178 28.547 28.738 -0.615 0.000 0.898 130 Q HN 0.381 nan 8.270 nan 0.000 0.430 131 I N 0.518 121.017 120.570 -0.119 0.000 2.113 131 I HA -0.346 3.815 4.170 -0.015 0.000 0.238 131 I C 2.684 178.866 176.117 0.109 0.000 1.070 131 I CA 1.377 62.683 61.300 0.011 0.000 1.332 131 I CB -0.316 37.638 38.000 -0.076 0.000 1.044 131 I HN 0.313 nan 8.210 nan 0.000 0.402 132 Q N 0.326 120.199 119.800 0.121 0.000 2.077 132 Q HA -0.289 4.042 4.340 -0.015 0.000 0.206 132 Q C 2.244 178.410 176.000 0.276 0.000 0.989 132 Q CA 2.219 58.136 55.803 0.189 0.000 0.853 132 Q CB -0.316 28.547 28.738 0.208 0.000 0.907 132 Q HN 0.660 nan 8.270 nan 0.000 0.418 133 W N 0.784 122.165 121.300 0.135 0.000 2.388 133 W HA -0.131 4.521 4.660 -0.014 0.000 0.294 133 W C 2.159 178.754 176.519 0.127 0.000 1.212 133 W CA 1.720 59.162 57.345 0.162 0.000 1.271 133 W CB -0.131 29.426 29.460 0.162 0.000 1.126 133 W HN 0.320 nan 8.180 nan 0.000 0.535 134 S N -0.175 115.677 115.700 0.254 0.000 2.481 134 S HA -0.133 4.328 4.470 -0.015 0.000 0.231 134 S C 1.171 175.789 174.600 0.028 0.000 0.996 134 S CA 0.997 59.280 58.200 0.138 0.000 0.942 134 S CB -0.432 62.922 63.200 0.256 0.000 0.768 134 S HN 0.366 nan 8.310 nan 0.000 0.520 135 E N 0.852 121.075 120.200 0.039 0.000 2.489 135 E HA 0.250 4.591 4.350 -0.015 0.000 0.193 135 E C 1.220 177.794 176.600 -0.044 0.000 1.057 135 E CA 0.202 56.606 56.400 0.007 0.000 0.866 135 E CB -0.140 29.582 29.700 0.037 0.000 0.916 135 E HN 0.719 nan 8.360 nan 0.000 0.500 136 G N 0.730 109.456 108.800 -0.123 0.000 2.157 136 G HA2 -0.332 3.619 3.960 -0.015 0.000 0.248 136 G HA3 -0.332 3.619 3.960 -0.015 0.000 0.248 136 G C 0.419 175.229 174.900 -0.150 0.000 0.979 136 G CA 0.323 45.300 45.100 -0.204 0.000 0.650 136 G HN 0.402 nan 8.290 nan 0.000 0.529 137 K N 0.495 120.880 120.400 -0.025 0.000 2.349 137 K HA 0.590 4.901 4.320 -0.015 0.000 0.288 137 K C 0.360 177.041 176.600 0.135 0.000 1.058 137 K CA -0.013 56.337 56.287 0.106 0.000 0.953 137 K CB 0.238 32.887 32.500 0.248 0.000 0.997 137 K HN 0.418 nan 8.250 nan 0.000 0.477 138 N N 2.875 121.570 118.700 -0.008 0.000 2.477 138 N HA 0.478 5.209 4.740 -0.015 0.000 0.284 138 N C -2.607 172.613 175.510 -0.482 0.000 1.182 138 N CA -1.852 51.132 53.050 -0.110 0.000 0.949 138 N CB 1.745 40.163 38.487 -0.115 0.000 1.204 138 N HN 0.420 nan 8.380 nan 0.000 0.526 139 P HA 0.086 nan 4.420 nan 0.000 0.271 139 P C 0.719 177.803 177.300 -0.360 0.000 1.218 139 P CA 0.494 63.011 63.100 -0.972 0.000 0.780 139 P CB 0.589 31.960 31.700 -0.548 0.000 0.901 140 G N 1.431 110.099 108.800 -0.219 0.000 2.299 140 G HA2 -0.199 3.752 3.960 -0.015 0.000 0.237 140 G HA3 -0.199 3.752 3.960 -0.015 0.000 0.237 140 G C 0.006 174.882 174.900 -0.040 0.000 1.027 140 G CA 0.079 45.129 45.100 -0.083 0.000 0.619 140 G HN 0.532 nan 8.290 nan 0.000 0.513 141 D N 1.994 122.366 120.400 -0.047 0.000 2.362 141 D HA 0.510 5.141 4.640 -0.015 0.000 0.238 141 D C 0.963 177.302 176.300 0.065 0.000 1.212 141 D CA 0.837 54.848 54.000 0.017 0.000 0.902 141 D CB 0.205 41.029 40.800 0.039 0.000 1.180 141 D HN 0.893 nan 8.370 nan 0.000 0.445 142 E N -0.481 119.752 120.200 0.055 0.000 2.360 142 E HA 0.449 4.790 4.350 -0.015 0.000 0.269 142 E C 1.324 177.970 176.600 0.077 0.000 1.022 142 E CA -0.202 56.232 56.400 0.055 0.000 0.887 142 E CB 0.013 29.734 29.700 0.035 0.000 0.990 142 E HN 0.770 nan 8.360 nan 0.000 0.426 143 G N 0.435 109.274 108.800 0.065 0.000 2.184 143 G HA2 -0.301 3.650 3.960 -0.015 0.000 0.264 143 G HA3 -0.301 3.650 3.960 -0.015 0.000 0.264 143 G C 0.353 175.280 174.900 0.045 0.000 0.975 143 G CA 0.562 45.689 45.100 0.046 0.000 0.642 143 G HN 1.270 nan 8.290 nan 0.000 0.536 144 Y N 1.158 121.442 120.300 -0.026 0.000 2.544 144 Y HA 0.405 4.946 4.550 -0.015 0.000 0.330 144 Y C 0.493 176.317 175.900 -0.126 0.000 1.136 144 Y CA 0.105 58.180 58.100 -0.042 0.000 1.417 144 Y CB 0.796 39.258 38.460 0.002 0.000 1.229 144 Y HN 0.169 nan 8.280 nan 0.000 0.532 145 V N 6.541 126.008 119.914 -0.746 0.000 2.370 145 V HA 0.114 4.225 4.120 -0.015 0.000 0.283 145 V C -0.371 175.132 176.094 -0.984 0.000 1.023 145 V CA -1.098 60.707 62.300 -0.824 0.000 0.857 145 V CB 1.405 32.500 31.823 -1.215 0.000 0.985 145 V HN 0.673 nan 8.190 nan 0.000 0.443 146 D N 3.425 123.564 120.400 -0.435 0.000 2.359 146 D HA 0.166 4.797 4.640 -0.015 0.000 0.250 146 D C 0.481 176.598 176.300 -0.305 0.000 1.264 146 D CA -0.023 53.862 54.000 -0.193 0.000 0.911 146 D CB 0.599 41.424 40.800 0.042 0.000 1.056 146 D HN 0.385 nan 8.370 nan 0.000 0.499 147 F N 2.307 122.113 119.950 -0.239 0.000 2.558 147 F HA 0.126 4.644 4.527 -0.015 0.000 0.298 147 F C 1.201 176.804 175.800 -0.329 0.000 1.119 147 F CA 0.070 57.862 58.000 -0.348 0.000 1.451 147 F CB -0.236 38.459 39.000 -0.510 0.000 1.091 147 F HN 0.325 nan 8.300 nan 0.000 0.563 148 F N 1.043 121.078 119.950 0.143 0.000 2.659 148 F HA 0.365 4.883 4.527 -0.016 0.000 0.360 148 F C 0.922 176.770 175.800 0.080 0.000 1.218 148 F CA -0.810 57.249 58.000 0.099 0.000 1.317 148 F CB -0.904 38.139 39.000 0.072 0.000 1.697 148 F HN -0.182 nan 8.300 nan 0.000 0.637 149 A N 2.331 125.266 122.820 0.192 0.000 2.425 149 A HA 0.453 4.764 4.320 -0.015 0.000 0.249 149 A C -2.224 175.456 177.584 0.160 0.000 1.084 149 A CA -1.433 50.697 52.037 0.155 0.000 0.781 149 A CB -0.108 18.968 19.000 0.127 0.000 1.019 149 A HN 0.202 nan 8.150 nan 0.000 0.490 150 P HA 0.359 nan 4.420 nan 0.000 0.271 150 P C -0.794 176.572 177.300 0.111 0.000 1.218 150 P CA 0.095 63.265 63.100 0.117 0.000 0.780 150 P CB 0.463 32.221 31.700 0.098 0.000 0.901 151 I N 1.488 122.105 120.570 0.079 0.000 2.377 151 I HA 0.275 4.436 4.170 -0.015 0.000 0.293 151 I C -0.327 175.803 176.117 0.022 0.000 0.987 151 I CA -0.992 60.344 61.300 0.060 0.000 1.185 151 I CB 1.785 39.805 38.000 0.032 0.000 1.341 151 I HN -0.046 nan 8.210 nan 0.000 0.455 152 V N 6.016 125.952 119.914 0.036 0.000 2.311 152 V HA 0.579 4.690 4.120 -0.015 0.000 0.275 152 V C 0.389 176.446 176.094 -0.061 0.000 1.022 152 V CA -0.431 61.872 62.300 0.005 0.000 0.830 152 V CB 1.051 32.868 31.823 -0.010 0.000 1.012 152 V HN 0.836 nan 8.190 nan 0.000 0.452 153 A N 3.418 126.159 122.820 -0.132 0.000 2.306 153 A HA 0.679 4.990 4.320 -0.015 0.000 0.330 153 A C -0.406 176.909 177.584 -0.448 0.000 1.146 153 A CA -0.524 51.350 52.037 -0.271 0.000 0.827 153 A CB 1.031 19.913 19.000 -0.197 0.000 1.178 153 A HN 0.713 nan 8.150 nan 0.000 0.490 154 D N 1.461 121.556 120.400 -0.509 0.000 2.313 154 D HA 0.496 5.127 4.640 -0.015 0.000 0.239 154 D C 0.469 176.524 176.300 -0.409 0.000 1.142 154 D CA 0.325 53.911 54.000 -0.689 0.000 0.847 154 D CB 1.353 42.041 40.800 -0.185 0.000 1.082 154 D HN 0.445 nan 8.370 nan 0.000 0.480 155 A N 4.422 126.893 122.820 -0.582 0.000 2.465 155 A HA 0.185 4.496 4.320 -0.015 0.000 0.255 155 A C 1.048 178.469 177.584 -0.272 0.000 1.274 155 A CA -0.054 51.687 52.037 -0.493 0.000 0.920 155 A CB -0.172 18.076 19.000 -1.254 0.000 1.033 155 A HN 0.690 nan 8.150 nan 0.000 0.516 156 E N -1.001 119.112 120.200 -0.146 0.000 3.304 156 E HA -0.334 4.007 4.350 -0.015 0.000 0.365 156 E C 0.793 177.351 176.600 -0.071 0.000 1.512 156 E CA 1.410 57.748 56.400 -0.104 0.000 1.642 156 E CB -1.576 27.943 29.700 -0.302 0.000 1.738 156 E HN 1.021 nan 8.360 nan 0.000 0.483 157 A N 1.007 123.755 122.820 -0.120 0.000 2.911 157 A HA 0.543 4.854 4.320 -0.015 0.000 0.304 157 A C 1.142 178.796 177.584 0.117 0.000 1.144 157 A CA 1.309 53.367 52.037 0.035 0.000 0.988 157 A CB 0.072 19.040 19.000 -0.055 0.000 1.141 157 A HN 1.248 nan 8.150 nan 0.000 0.552 158 G N -0.886 108.073 108.800 0.266 0.000 2.212 158 G HA2 -0.285 3.666 3.960 -0.015 0.000 0.266 158 G HA3 -0.285 3.666 3.960 -0.015 0.000 0.266 158 G C 0.401 175.533 174.900 0.387 0.000 0.978 158 G CA 0.094 45.447 45.100 0.421 0.000 0.632 158 G HN 1.229 nan 8.290 nan 0.000 0.537 159 F N -1.060 118.899 119.950 0.016 0.000 2.905 159 F HA 0.136 4.618 4.527 -0.075 0.000 0.311 159 F C 1.553 177.342 175.800 -0.019 0.000 1.005 159 F CA 2.014 59.992 58.000 -0.037 0.000 1.029 159 F CB -1.339 37.623 39.000 -0.064 0.000 1.151 159 F HN 1.868 nan 8.300 nan 0.000 0.805 160 G N -0.785 108.056 108.800 0.068 0.000 2.250 160 G HA2 0.440 4.391 3.960 -0.015 0.000 0.196 160 G HA3 0.440 4.391 3.960 -0.015 0.000 0.196 160 G C 0.347 175.265 174.900 0.030 0.000 1.308 160 G CA -0.210 44.918 45.100 0.047 0.000 1.207 160 G HN 1.052 nan 8.290 nan 0.000 0.505 161 G N -1.196 107.620 108.800 0.027 0.000 2.630 161 G HA2 0.613 4.564 3.960 -0.015 0.000 0.223 161 G HA3 0.613 4.564 3.960 -0.015 0.000 0.223 161 G C 1.670 176.573 174.900 0.004 0.000 1.434 161 G CA 1.850 46.952 45.100 0.004 0.000 1.057 161 G HN 1.837 nan 8.290 nan 0.000 0.570 162 V N -1.503 118.396 119.914 -0.025 0.000 2.515 162 V HA -0.020 4.091 4.120 -0.015 0.000 0.250 162 V C 2.622 178.718 176.094 0.004 0.000 1.058 162 V CA 1.391 63.664 62.300 -0.045 0.000 1.064 162 V CB -0.881 30.888 31.823 -0.089 0.000 0.675 162 V HN 0.456 nan 8.190 nan 0.000 0.461 163 L N 0.545 121.778 121.223 0.016 0.000 2.072 163 L HA -0.046 4.285 4.340 -0.015 0.000 0.205 163 L C 2.581 179.540 176.870 0.148 0.000 1.079 163 L CA 2.007 56.891 54.840 0.073 0.000 0.752 163 L CB -0.749 41.326 42.059 0.026 0.000 0.906 163 L HN 0.349 nan 8.230 nan 0.000 0.436 164 N N 0.387 119.151 118.700 0.108 0.000 2.069 164 N HA -0.204 4.527 4.740 -0.015 0.000 0.191 164 N C 1.915 177.528 175.510 0.173 0.000 1.031 164 N CA 1.567 54.695 53.050 0.130 0.000 0.852 164 N CB -0.299 38.270 38.487 0.135 0.000 1.018 164 N HN 0.314 nan 8.380 nan 0.000 0.423 165 A N 0.644 123.565 122.820 0.169 0.000 1.873 165 A HA -0.209 4.102 4.320 -0.015 0.000 0.218 165 A C 2.073 179.755 177.584 0.164 0.000 1.193 165 A CA 1.415 53.564 52.037 0.187 0.000 0.629 165 A CB -1.180 17.797 19.000 -0.038 0.000 0.826 165 A HN 0.382 nan 8.150 nan 0.000 0.447 166 F N 0.873 120.800 119.950 -0.038 0.000 2.065 166 F HA -0.209 4.305 4.527 -0.021 0.000 0.298 166 F C 2.311 178.112 175.800 0.001 0.000 1.112 166 F CA 2.369 60.340 58.000 -0.048 0.000 1.212 166 F CB -0.139 38.814 39.000 -0.078 0.000 0.975 166 F HN 0.233 nan 8.300 nan 0.000 0.476 167 E N 0.097 120.325 120.200 0.046 0.000 2.150 167 E HA -0.167 4.174 4.350 -0.015 0.000 0.193 167 E C 2.208 178.770 176.600 -0.063 0.000 0.985 167 E CA 0.876 57.239 56.400 -0.062 0.000 0.814 167 E CB -0.745 28.980 29.700 0.041 0.000 0.752 167 E HN 0.400 nan 8.360 nan 0.000 0.466 168 L N 0.424 121.665 121.223 0.030 0.000 2.093 168 L HA -0.077 4.254 4.340 -0.015 0.000 0.208 168 L C 2.267 179.151 176.870 0.022 0.000 1.085 168 L CA 1.449 56.312 54.840 0.038 0.000 0.755 168 L CB -0.594 41.550 42.059 0.142 0.000 0.904 168 L HN 0.073 nan 8.230 nan 0.000 0.435 169 M N -0.395 119.246 119.600 0.068 0.000 2.117 169 M HA -0.199 4.272 4.480 -0.015 0.000 0.262 169 M C 2.126 178.367 176.300 -0.099 0.000 1.065 169 M CA 1.809 57.137 55.300 0.048 0.000 1.114 169 M CB -0.310 32.332 32.600 0.069 0.000 1.361 169 M HN 0.129 nan 8.290 nan 0.000 0.408 170 K N -0.265 120.006 120.400 -0.213 0.000 2.057 170 K HA -0.083 4.228 4.320 -0.015 0.000 0.207 170 K C 2.013 178.503 176.600 -0.184 0.000 1.049 170 K CA 1.463 57.600 56.287 -0.251 0.000 0.931 170 K CB -0.521 31.781 32.500 -0.330 0.000 0.714 170 K HN 0.460 nan 8.250 nan 0.000 0.440 171 A N 1.272 124.011 122.820 -0.134 0.000 1.908 171 A HA -0.187 4.124 4.320 -0.015 0.000 0.218 171 A C 2.130 179.655 177.584 -0.098 0.000 1.181 171 A CA 1.541 53.516 52.037 -0.104 0.000 0.627 171 A CB -0.380 18.569 19.000 -0.086 0.000 0.818 171 A HN 0.132 nan 8.150 nan 0.000 0.445 172 M N -0.664 118.882 119.600 -0.090 0.000 2.132 172 M HA -0.030 4.441 4.480 -0.015 0.000 0.263 172 M C 2.190 178.439 176.300 -0.084 0.000 1.065 172 M CA 1.305 56.558 55.300 -0.078 0.000 1.122 172 M CB -1.141 31.419 32.600 -0.066 0.000 1.365 172 M HN 0.422 nan 8.290 nan 0.000 0.411 173 I N -0.261 120.240 120.570 -0.115 0.000 2.252 173 I HA -0.261 3.900 4.170 -0.015 0.000 0.245 173 I C 2.495 178.479 176.117 -0.222 0.000 1.102 173 I CA 1.141 62.351 61.300 -0.151 0.000 1.385 173 I CB -0.408 37.477 38.000 -0.192 0.000 1.064 173 I HN 0.383 nan 8.210 nan 0.000 0.414 174 E N 1.253 121.290 120.200 -0.272 0.000 2.077 174 E HA -0.247 4.094 4.350 -0.015 0.000 0.193 174 E C 2.261 178.826 176.600 -0.057 0.000 0.989 174 E CA 1.303 57.571 56.400 -0.219 0.000 0.800 174 E CB -0.014 29.598 29.700 -0.147 0.000 0.746 174 E HN 0.489 nan 8.360 nan 0.000 0.452 175 A N 0.065 122.850 122.820 -0.057 0.000 2.019 175 A HA 0.021 4.332 4.320 -0.015 0.000 0.219 175 A C 1.753 179.335 177.584 -0.004 0.000 1.164 175 A CA 1.478 53.501 52.037 -0.024 0.000 0.644 175 A CB -0.449 18.530 19.000 -0.035 0.000 0.805 175 A HN 0.511 nan 8.150 nan 0.000 0.449 176 G N -2.455 106.336 108.800 -0.015 0.000 2.181 176 G HA2 0.263 4.214 3.960 -0.015 0.000 0.152 176 G HA3 0.263 4.214 3.960 -0.015 0.000 0.152 176 G C 0.178 175.085 174.900 0.011 0.000 1.026 176 G CA 0.095 45.201 45.100 0.010 0.000 0.699 176 G HN 1.440 nan 8.290 nan 0.000 0.497 177 A N -0.090 122.723 122.820 -0.011 0.000 2.407 177 A HA 0.759 5.070 4.320 -0.015 0.000 0.248 177 A C 1.385 178.974 177.584 0.008 0.000 1.082 177 A CA 0.997 53.029 52.037 -0.009 0.000 0.785 177 A CB 0.602 19.581 19.000 -0.034 0.000 1.020 177 A HN 1.022 nan 8.150 nan 0.000 0.489 178 S N 0.601 116.312 115.700 0.019 0.000 2.497 178 S HA 0.353 4.814 4.470 -0.015 0.000 0.218 178 S C 0.819 175.434 174.600 0.025 0.000 1.023 178 S CA 0.444 58.663 58.200 0.031 0.000 0.913 178 S CB 0.416 63.643 63.200 0.045 0.000 0.800 178 S HN 1.262 nan 8.310 nan 0.000 0.505 179 G N 0.799 109.601 108.800 0.004 0.000 2.620 179 G HA2 0.616 4.567 3.960 -0.015 0.000 0.301 179 G HA3 0.616 4.567 3.960 -0.015 0.000 0.301 179 G C -1.634 173.275 174.900 0.015 0.000 1.347 179 G CA -0.432 44.674 45.100 0.011 0.000 0.971 179 G HN 0.098 nan 8.290 nan 0.000 0.488 180 V N 1.732 121.686 119.914 0.066 0.000 2.841 180 V HA 0.625 4.736 4.120 -0.015 0.000 0.310 180 V C -0.850 175.320 176.094 0.126 0.000 1.090 180 V CA -0.936 61.368 62.300 0.006 0.000 0.930 180 V CB 2.085 33.914 31.823 0.011 0.000 1.014 180 V HN 1.154 nan 8.190 nan 0.000 0.425 181 H N 1.871 120.947 119.070 0.010 0.000 2.637 181 H HA 0.809 5.356 4.556 -0.015 0.000 0.363 181 H C -1.846 173.417 175.328 -0.109 0.000 1.131 181 H CA -1.148 54.981 56.048 0.136 0.000 1.183 181 H CB 1.399 31.370 29.762 0.348 0.000 1.637 181 H HN 0.340 nan 8.280 nan 0.000 0.531 182 F N 1.156 121.268 119.950 0.271 0.000 2.508 182 F HA 0.331 4.843 4.527 -0.025 0.000 0.325 182 F C 0.339 176.183 175.800 0.074 0.000 1.090 182 F CA -0.830 57.246 58.000 0.127 0.000 0.945 182 F CB 2.085 41.097 39.000 0.021 0.000 1.156 182 F HN 0.811 nan 8.300 nan 0.000 0.463 183 E N 0.600 120.901 120.200 0.168 0.000 2.249 183 E HA 0.332 4.673 4.350 -0.015 0.000 0.263 183 E C -1.036 175.547 176.600 -0.029 0.000 0.950 183 E CA -0.748 55.662 56.400 0.016 0.000 0.827 183 E CB 1.799 31.473 29.700 -0.043 0.000 1.220 183 E HN 0.593 nan 8.360 nan 0.000 0.411 184 D N 0.500 120.865 120.400 -0.059 0.000 2.491 184 D HA 0.006 4.637 4.640 -0.015 0.000 0.228 184 D C 0.017 176.286 176.300 -0.051 0.000 1.183 184 D CA -0.223 53.748 54.000 -0.049 0.000 0.827 184 D CB -0.043 40.783 40.800 0.042 0.000 0.989 184 D HN 0.525 nan 8.370 nan 0.000 0.494 185 Q N -0.448 119.308 119.800 -0.074 0.000 2.306 185 Q HA 0.537 4.868 4.340 -0.015 0.000 0.269 185 Q C -0.837 175.097 176.000 -0.110 0.000 1.053 185 Q CA -1.094 54.652 55.803 -0.095 0.000 0.879 185 Q CB 1.831 30.509 28.738 -0.100 0.000 1.344 185 Q HN 0.053 nan 8.270 nan 0.000 0.464 186 L N 2.020 123.163 121.223 -0.133 0.000 2.313 186 L HA 0.429 4.760 4.340 -0.015 0.000 0.273 186 L C 0.407 177.195 176.870 -0.136 0.000 1.028 186 L CA -0.541 54.216 54.840 -0.139 0.000 0.871 186 L CB 1.205 43.180 42.059 -0.140 0.000 1.242 186 L HN 1.054 nan 8.230 nan 0.000 0.434 187 A N 1.429 124.167 122.820 -0.138 0.000 2.066 187 A HA -0.112 4.199 4.320 -0.015 0.000 0.218 187 A C 2.166 179.680 177.584 -0.116 0.000 1.157 187 A CA 1.466 53.432 52.037 -0.118 0.000 0.670 187 A CB -0.141 18.787 19.000 -0.121 0.000 0.804 187 A HN 0.759 nan 8.150 nan 0.000 0.453 188 S N -0.836 114.783 115.700 -0.135 0.000 2.474 188 S HA 0.002 4.463 4.470 -0.015 0.000 0.235 188 S C 0.775 175.343 174.600 -0.054 0.000 0.997 188 S CA 1.215 59.349 58.200 -0.109 0.000 0.949 188 S CB -0.226 62.904 63.200 -0.118 0.000 0.766 188 S HN 0.381 nan 8.310 nan 0.000 0.517 189 V N 1.038 120.925 119.914 -0.045 0.000 2.909 189 V HA 0.326 4.437 4.120 -0.015 0.000 0.362 189 V C 0.239 176.340 176.094 0.013 0.000 1.356 189 V CA -0.799 61.514 62.300 0.022 0.000 1.195 189 V CB -0.264 31.613 31.823 0.089 0.000 1.256 189 V HN 0.375 nan 8.190 nan 0.000 0.567 190 K N 2.464 122.851 120.400 -0.023 0.000 2.484 190 K HA 0.034 4.345 4.320 -0.015 0.000 0.280 190 K C 0.273 176.895 176.600 0.038 0.000 1.013 190 K CA 0.067 56.344 56.287 -0.017 0.000 1.029 190 K CB 0.541 33.028 32.500 -0.023 0.000 0.902 190 K HN 0.380 nan 8.250 nan 0.000 0.481 191 K N 4.677 125.111 120.400 0.056 0.000 2.234 191 K HA 0.114 4.425 4.320 -0.015 0.000 0.282 191 K C -0.464 176.164 176.600 0.047 0.000 1.039 191 K CA -0.877 55.461 56.287 0.086 0.000 0.928 191 K CB 0.377 32.950 32.500 0.122 0.000 1.039 191 K HN 0.752 nan 8.250 nan 0.000 0.470 192 C N 2.081 121.405 119.300 0.041 0.000 2.382 192 C HA 0.968 5.419 4.460 -0.015 0.000 0.363 192 C C 0.692 175.697 174.990 0.025 0.000 1.213 192 C CA 0.240 59.274 59.018 0.028 0.000 2.363 192 C CB -0.289 27.465 27.740 0.022 0.000 2.397 192 C HN 1.078 nan 8.230 nan 0.000 0.573 193 G N -0.309 108.503 108.800 0.020 0.000 2.541 193 G HA2 0.364 4.315 3.960 -0.015 0.000 0.686 193 G HA3 0.364 4.315 3.960 -0.015 0.000 0.686 193 G C -0.081 174.829 174.900 0.017 0.000 1.286 193 G CA 0.271 45.381 45.100 0.017 0.000 0.894 193 G HN 2.333 nan 8.290 nan 0.000 0.575 194 H N -1.511 117.567 119.070 0.014 0.000 2.352 194 H HA 0.440 4.987 4.556 -0.015 0.000 0.299 194 H C 2.687 178.024 175.328 0.016 0.000 1.097 194 H CA 3.854 59.910 56.048 0.013 0.000 1.311 194 H CB -0.197 29.571 29.762 0.011 0.000 1.377 194 H HN 2.336 nan 8.280 nan 0.000 0.504 195 M N 1.059 120.670 119.600 0.018 0.000 3.428 195 M HA 0.662 5.133 4.480 -0.015 0.000 0.229 195 M C 1.072 177.392 176.300 0.034 0.000 1.299 195 M CA 0.260 55.574 55.300 0.023 0.000 1.405 195 M CB -0.977 31.635 32.600 0.020 0.000 1.119 195 M HN 1.095 nan 8.290 nan 0.000 0.613 196 G N -1.024 107.796 108.800 0.033 0.000 3.137 196 G HA2 0.965 4.916 3.960 -0.015 0.000 0.196 196 G HA3 0.965 4.916 3.960 -0.015 0.000 0.196 196 G C 0.493 175.410 174.900 0.027 0.000 1.135 196 G CA 0.065 45.190 45.100 0.042 0.000 0.803 196 G HN 2.174 nan 8.290 nan 0.000 0.619 197 G N -0.881 107.930 108.800 0.019 0.000 2.447 197 G HA2 -0.010 3.941 3.960 -0.015 0.000 0.220 197 G HA3 -0.010 3.941 3.960 -0.015 0.000 0.220 197 G C -0.400 174.488 174.900 -0.020 0.000 1.261 197 G CA -0.154 44.946 45.100 0.000 0.000 1.000 197 G HN 0.652 nan 8.290 nan 0.000 0.515 198 K N -0.630 119.747 120.400 -0.038 0.000 2.380 198 K HA 0.449 4.760 4.320 -0.015 0.000 0.267 198 K C -0.180 176.363 176.600 -0.096 0.000 0.990 198 K CA 0.109 56.356 56.287 -0.066 0.000 0.946 198 K CB 1.110 33.569 32.500 -0.067 0.000 0.937 198 K HN 0.553 nan 8.250 nan 0.000 0.491 199 V N 4.085 123.911 119.914 -0.147 0.000 2.482 199 V HA 0.251 4.362 4.120 -0.015 0.000 0.295 199 V C -0.102 175.878 176.094 -0.190 0.000 1.026 199 V CA -0.889 61.276 62.300 -0.225 0.000 0.856 199 V CB 1.132 32.683 31.823 -0.454 0.000 1.001 199 V HN 0.591 nan 8.190 nan 0.000 0.424 200 L N 4.419 125.562 121.223 -0.134 0.000 2.453 200 L HA 0.582 4.913 4.340 -0.015 0.000 0.261 200 L C 0.328 177.146 176.870 -0.086 0.000 1.179 200 L CA -0.507 54.281 54.840 -0.087 0.000 0.813 200 L CB 1.245 43.276 42.059 -0.047 0.000 1.110 200 L HN 0.636 nan 8.230 nan 0.000 0.466 201 V N -0.981 118.903 119.914 -0.051 0.000 2.834 201 V HA 0.553 4.664 4.120 -0.015 0.000 0.313 201 V C -2.472 173.624 176.094 0.003 0.000 1.060 201 V CA -2.637 59.644 62.300 -0.032 0.000 0.989 201 V CB 0.898 32.698 31.823 -0.038 0.000 1.041 201 V HN 0.518 nan 8.190 nan 0.000 0.459 202 P HA 0.136 nan 4.420 nan 0.000 0.265 202 P C 1.063 178.392 177.300 0.047 0.000 1.187 202 P CA 0.379 63.492 63.100 0.021 0.000 0.766 202 P CB 0.317 32.023 31.700 0.010 0.000 0.820 203 T N 2.103 116.703 114.554 0.077 0.000 2.649 203 T HA -0.271 4.069 4.350 -0.015 0.000 0.268 203 T C 1.741 176.497 174.700 0.093 0.000 1.036 203 T CA 1.537 63.725 62.100 0.147 0.000 1.157 203 T CB -0.420 68.509 68.868 0.102 0.000 0.861 203 T HN 0.490 nan 8.240 nan 0.000 0.445 204 R N 0.780 121.303 120.500 0.038 0.000 2.113 204 R HA -0.185 4.146 4.340 -0.015 0.000 0.244 204 R C 2.364 178.641 176.300 -0.039 0.000 1.142 204 R CA 2.016 58.115 56.100 -0.002 0.000 0.953 204 R CB -0.159 30.141 30.300 -0.001 0.000 0.860 204 R HN 0.571 nan 8.270 nan 0.000 0.438 205 E N -0.704 119.477 120.200 -0.031 0.000 2.072 205 E HA -0.113 4.228 4.350 -0.015 0.000 0.190 205 E C 1.966 178.506 176.600 -0.101 0.000 0.982 205 E CA 0.843 57.209 56.400 -0.057 0.000 0.803 205 E CB -0.057 29.620 29.700 -0.038 0.000 0.755 205 E HN 0.441 nan 8.360 nan 0.000 0.453 206 A N 1.065 123.827 122.820 -0.096 0.000 1.877 206 A HA -0.157 4.154 4.320 -0.015 0.000 0.216 206 A C 2.493 179.888 177.584 -0.314 0.000 1.186 206 A CA 1.229 53.132 52.037 -0.223 0.000 0.620 206 A CB -0.726 18.110 19.000 -0.273 0.000 0.822 206 A HN 0.114 nan 8.150 nan 0.000 0.443 207 V N -0.124 119.649 119.914 -0.236 0.000 2.343 207 V HA -0.245 3.866 4.120 -0.015 0.000 0.247 207 V C 3.056 178.933 176.094 -0.362 0.000 1.051 207 V CA 1.814 63.885 62.300 -0.381 0.000 1.036 207 V CB -1.245 30.342 31.823 -0.393 0.000 0.654 207 V HN 0.633 nan 8.190 nan 0.000 0.451 208 A N -0.085 122.595 122.820 -0.233 0.000 1.917 208 A HA -0.255 4.056 4.320 -0.015 0.000 0.219 208 A C 2.300 179.761 177.584 -0.205 0.000 1.182 208 A CA 1.944 53.872 52.037 -0.182 0.000 0.633 208 A CB -0.423 18.503 19.000 -0.124 0.000 0.819 208 A HN 0.449 nan 8.150 nan 0.000 0.448 209 K N -0.211 120.047 120.400 -0.237 0.000 2.025 209 K HA -0.012 4.299 4.320 -0.015 0.000 0.207 209 K C 1.976 178.324 176.600 -0.422 0.000 1.049 209 K CA 1.171 57.271 56.287 -0.311 0.000 0.933 209 K CB -0.810 31.510 32.500 -0.300 0.000 0.714 209 K HN 0.565 nan 8.250 nan 0.000 0.438 210 L N 1.018 122.019 121.223 -0.371 0.000 2.042 210 L HA -0.210 4.121 4.340 -0.015 0.000 0.210 210 L C 2.474 179.240 176.870 -0.173 0.000 1.076 210 L CA 1.532 56.201 54.840 -0.285 0.000 0.749 210 L CB -1.036 40.896 42.059 -0.212 0.000 0.893 210 L HN 0.204 nan 8.230 nan 0.000 0.432 211 T N -0.073 114.384 114.554 -0.162 0.000 2.684 211 T HA -0.202 4.139 4.350 -0.015 0.000 0.267 211 T C 2.021 176.678 174.700 -0.072 0.000 1.036 211 T CA 1.454 63.544 62.100 -0.017 0.000 1.148 211 T CB -0.286 68.577 68.868 -0.007 0.000 0.863 211 T HN 0.471 nan 8.240 nan 0.000 0.436 212 A N 1.468 124.202 122.820 -0.144 0.000 1.902 212 A HA 0.127 4.438 4.320 -0.015 0.000 0.217 212 A C 2.661 180.232 177.584 -0.023 0.000 1.181 212 A CA 1.898 53.882 52.037 -0.089 0.000 0.623 212 A CB -1.149 17.796 19.000 -0.092 0.000 0.818 212 A HN 0.514 nan 8.150 nan 0.000 0.443 213 A N -0.360 122.333 122.820 -0.212 0.000 1.940 213 A HA -0.187 4.124 4.320 -0.015 0.000 0.219 213 A C 2.231 179.799 177.584 -0.027 0.000 1.176 213 A CA 2.024 53.941 52.037 -0.200 0.000 0.631 213 A CB -0.397 18.310 19.000 -0.487 0.000 0.814 213 A HN 0.571 nan 8.150 nan 0.000 0.446 214 R N -1.190 119.310 120.500 0.000 0.000 2.100 214 R HA 0.066 4.397 4.340 -0.015 0.000 0.220 214 R C 1.938 178.276 176.300 0.062 0.000 1.091 214 R CA 0.950 57.091 56.100 0.068 0.000 0.986 214 R CB -0.399 29.969 30.300 0.114 0.000 0.888 214 R HN 0.367 nan 8.270 nan 0.000 0.444 215 L N 0.841 122.019 121.223 -0.074 0.000 2.079 215 L HA -0.073 4.258 4.340 -0.015 0.000 0.210 215 L C 2.115 179.018 176.870 0.055 0.000 1.081 215 L CA 2.141 56.809 54.840 -0.288 0.000 0.752 215 L CB -0.785 40.914 42.059 -0.600 0.000 0.896 215 L HN 0.291 nan 8.230 nan 0.000 0.433 216 A N -0.385 122.491 122.820 0.094 0.000 1.865 216 A HA -0.187 4.124 4.320 -0.015 0.000 0.217 216 A C 2.500 180.028 177.584 -0.092 0.000 1.191 216 A CA 2.275 54.207 52.037 -0.174 0.000 0.623 216 A CB -1.382 17.423 19.000 -0.326 0.000 0.826 216 A HN 0.586 nan 8.150 nan 0.000 0.444 217 A N -0.134 122.678 122.820 -0.014 0.000 1.917 217 A HA -0.261 4.050 4.320 -0.015 0.000 0.219 217 A C 1.808 179.441 177.584 0.081 0.000 1.182 217 A CA 2.097 54.157 52.037 0.038 0.000 0.633 217 A CB -0.683 18.369 19.000 0.086 0.000 0.819 217 A HN 0.549 nan 8.150 nan 0.000 0.448 218 D N -0.420 120.044 120.400 0.107 0.000 2.123 218 D HA -0.072 4.559 4.640 -0.015 0.000 0.200 218 D C 2.105 178.498 176.300 0.155 0.000 0.976 218 D CA 1.450 55.556 54.000 0.177 0.000 0.831 218 D CB -0.435 40.541 40.800 0.294 0.000 0.974 218 D HN 0.238 nan 8.370 nan 0.000 0.469 219 V N 1.457 121.443 119.914 0.120 0.000 2.469 219 V HA -0.217 3.894 4.120 -0.015 0.000 0.251 219 V C 2.356 178.498 176.094 0.080 0.000 1.064 219 V CA 1.143 63.506 62.300 0.104 0.000 1.066 219 V CB -0.320 31.577 31.823 0.124 0.000 0.667 219 V HN 0.227 nan 8.190 nan 0.000 0.461 220 M N -0.635 118.994 119.600 0.048 0.000 2.506 220 M HA 0.194 4.665 4.480 -0.015 0.000 0.260 220 M C 1.701 178.085 176.300 0.140 0.000 1.104 220 M CA 1.251 56.588 55.300 0.061 0.000 1.112 220 M CB -0.753 31.807 32.600 -0.068 0.000 1.401 220 M HN 0.582 nan 8.290 nan 0.000 0.473 221 G N 2.265 111.141 108.800 0.127 0.000 2.171 221 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.238 221 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.238 221 G C 0.153 175.144 174.900 0.152 0.000 1.039 221 G CA 0.514 45.700 45.100 0.143 0.000 0.759 221 G HN 0.576 nan 8.290 nan 0.000 0.501 222 T N -2.074 112.569 114.554 0.149 0.000 2.848 222 T HA 0.727 5.068 4.350 -0.015 0.000 0.285 222 T C -2.200 172.615 174.700 0.191 0.000 0.995 222 T CA -1.589 60.596 62.100 0.141 0.000 0.970 222 T CB 3.183 72.106 68.868 0.092 0.000 0.976 222 T HN 0.051 nan 8.240 nan 0.000 0.441 223 P HA 0.158 nan 4.420 nan 0.000 0.228 223 P C -0.060 177.309 177.300 0.115 0.000 1.748 223 P CA -0.264 62.973 63.100 0.229 0.000 0.909 223 P CB -0.952 30.738 31.700 -0.016 0.000 1.882 224 T N 0.490 115.132 114.554 0.146 0.000 2.934 224 T HA 0.046 4.387 4.350 -0.015 0.000 0.306 224 T C 0.790 175.560 174.700 0.116 0.000 1.042 224 T CA 0.110 62.273 62.100 0.104 0.000 1.145 224 T CB 0.527 69.451 68.868 0.094 0.000 0.982 224 T HN -0.040 nan 8.240 nan 0.000 0.544 225 V N 5.239 125.212 119.914 0.097 0.000 2.421 225 V HA 0.115 4.226 4.120 -0.015 0.000 0.271 225 V C 0.279 176.469 176.094 0.160 0.000 1.031 225 V CA -0.460 61.916 62.300 0.128 0.000 1.032 225 V CB 0.113 32.011 31.823 0.126 0.000 1.009 225 V HN 0.563 nan 8.190 nan 0.000 0.477 226 L N 7.612 128.953 121.223 0.196 0.000 2.292 226 L HA 0.608 4.939 4.340 -0.015 0.000 0.284 226 L C -0.214 176.816 176.870 0.268 0.000 1.065 226 L CA 0.384 55.367 54.840 0.239 0.000 0.806 226 L CB 1.560 43.753 42.059 0.223 0.000 1.175 226 L HN 0.406 nan 8.230 nan 0.000 0.431 227 V N 4.541 124.653 119.914 0.329 0.000 2.656 227 V HA 0.814 4.925 4.120 -0.015 0.000 0.307 227 V C -0.136 176.199 176.094 0.402 0.000 1.051 227 V CA -0.602 61.922 62.300 0.373 0.000 0.893 227 V CB 1.500 33.579 31.823 0.427 0.000 0.999 227 V HN 0.967 nan 8.190 nan 0.000 0.426 228 A N 4.570 127.603 122.820 0.356 0.000 2.287 228 A HA 0.779 5.090 4.320 -0.015 0.000 0.317 228 A C -0.168 177.585 177.584 0.283 0.000 1.220 228 A CA -0.647 51.551 52.037 0.269 0.000 0.835 228 A CB 0.635 19.771 19.000 0.226 0.000 1.180 228 A HN 0.872 nan 8.150 nan 0.000 0.500 229 R N 2.186 122.766 120.500 0.134 0.000 2.255 229 R HA 0.487 4.818 4.340 -0.015 0.000 0.326 229 R C -0.619 175.643 176.300 -0.064 0.000 0.986 229 R CA -0.027 55.996 56.100 -0.128 0.000 0.847 229 R CB 1.035 31.062 30.300 -0.454 0.000 1.111 229 R HN 0.606 nan 8.270 nan 0.000 0.452 230 T N 1.889 116.426 114.554 -0.029 0.000 2.875 230 T HA 0.200 4.541 4.350 -0.015 0.000 0.284 230 T C -0.263 174.331 174.700 -0.176 0.000 0.995 230 T CA -0.637 61.481 62.100 0.030 0.000 1.060 230 T CB 0.964 69.893 68.868 0.101 0.000 0.967 230 T HN 0.621 nan 8.240 nan 0.000 0.476 231 D N 3.511 123.832 120.400 -0.132 0.000 2.463 231 D HA 0.295 4.926 4.640 -0.015 0.000 0.224 231 D C 1.231 177.462 176.300 -0.116 0.000 1.174 231 D CA -0.080 53.822 54.000 -0.162 0.000 0.829 231 D CB 0.457 41.171 40.800 -0.143 0.000 0.993 231 D HN 0.585 nan 8.370 nan 0.000 0.497 232 A N 0.314 123.077 122.820 -0.096 0.000 2.238 232 A HA -0.040 4.271 4.320 -0.015 0.000 0.208 232 A C 1.899 179.439 177.584 -0.072 0.000 1.177 232 A CA 0.254 52.237 52.037 -0.090 0.000 0.804 232 A CB -0.122 18.808 19.000 -0.116 0.000 0.823 232 A HN 0.181 nan 8.150 nan 0.000 0.482 233 E N 0.014 120.173 120.200 -0.068 0.000 2.072 233 E HA -0.053 4.288 4.350 -0.015 0.000 0.190 233 E C 1.750 178.319 176.600 -0.052 0.000 0.982 233 E CA 1.118 57.501 56.400 -0.029 0.000 0.803 233 E CB -0.086 29.563 29.700 -0.084 0.000 0.755 233 E HN 0.505 nan 8.360 nan 0.000 0.453 234 A N 0.764 123.534 122.820 -0.084 0.000 2.013 234 A HA 0.496 4.807 4.320 -0.015 0.000 0.204 234 A C 1.153 178.706 177.584 -0.051 0.000 1.262 234 A CA 0.383 52.378 52.037 -0.071 0.000 0.800 234 A CB 0.051 18.995 19.000 -0.093 0.000 0.909 234 A HN 0.268 nan 8.150 nan 0.000 0.472 235 A N 1.704 124.488 122.820 -0.061 0.000 2.524 235 A HA 0.384 4.695 4.320 -0.015 0.000 0.250 235 A C 0.186 177.752 177.584 -0.030 0.000 1.078 235 A CA 0.591 52.597 52.037 -0.051 0.000 0.761 235 A CB -0.076 18.884 19.000 -0.068 0.000 1.012 235 A HN 0.477 nan 8.150 nan 0.000 0.500 236 D N 1.654 122.048 120.400 -0.012 0.000 2.571 236 D HA 0.326 4.957 4.640 -0.015 0.000 0.239 236 D C -0.352 175.969 176.300 0.035 0.000 1.267 236 D CA 0.042 54.053 54.000 0.017 0.000 0.823 236 D CB -0.335 40.480 40.800 0.024 0.000 1.056 236 D HN 0.341 nan 8.370 nan 0.000 0.494 237 L N 0.157 121.387 121.223 0.011 0.000 2.393 237 L HA 0.609 4.940 4.340 -0.015 0.000 0.260 237 L C -0.994 175.865 176.870 -0.018 0.000 1.002 237 L CA -1.124 53.731 54.840 0.025 0.000 0.818 237 L CB 3.027 45.087 42.059 0.001 0.000 1.369 237 L HN -0.029 nan 8.230 nan 0.000 0.412 238 I N -0.258 120.338 120.570 0.044 0.000 2.769 238 I HA 0.234 4.395 4.170 -0.015 0.000 0.298 238 I C 0.995 177.174 176.117 0.103 0.000 1.128 238 I CA -0.254 61.063 61.300 0.029 0.000 1.031 238 I CB 2.644 40.690 38.000 0.077 0.000 1.235 238 I HN 0.833 nan 8.210 nan 0.000 0.423 239 T N 1.575 116.138 114.554 0.016 0.000 2.951 239 T HA 0.083 4.424 4.350 -0.015 0.000 0.268 239 T C 0.674 175.603 174.700 0.382 0.000 1.073 239 T CA 0.847 63.039 62.100 0.153 0.000 1.134 239 T CB -0.025 68.866 68.868 0.039 0.000 0.884 239 T HN 0.469 nan 8.240 nan 0.000 0.479 240 S N 0.232 116.097 115.700 0.275 0.000 2.625 240 S HA 0.456 4.917 4.470 -0.015 0.000 0.271 240 S C -0.928 173.594 174.600 -0.130 0.000 1.161 240 S CA -0.126 58.190 58.200 0.194 0.000 0.820 240 S CB 1.755 65.026 63.200 0.118 0.000 1.137 240 S HN 0.400 nan 8.310 nan 0.000 0.470 241 D N 1.184 121.339 120.400 -0.410 0.000 2.407 241 D HA 0.040 4.671 4.640 -0.015 0.000 0.208 241 D C 1.744 177.922 176.300 -0.203 0.000 1.083 241 D CA 0.498 54.225 54.000 -0.455 0.000 0.844 241 D CB -0.704 39.621 40.800 -0.792 0.000 0.967 241 D HN 0.592 nan 8.370 nan 0.000 0.506 242 I N -1.145 119.353 120.570 -0.120 0.000 2.236 242 I HA -0.158 4.003 4.170 -0.015 0.000 0.249 242 I C 0.721 176.813 176.117 -0.041 0.000 1.102 242 I CA 1.116 62.379 61.300 -0.062 0.000 1.365 242 I CB -0.638 37.347 38.000 -0.026 0.000 1.051 242 I HN -0.220 nan 8.210 nan 0.000 0.420 243 D N 1.917 122.299 120.400 -0.030 0.000 2.348 243 D HA -0.008 4.623 4.640 -0.015 0.000 0.253 243 D C 0.568 176.867 176.300 -0.002 0.000 1.161 243 D CA 0.031 54.028 54.000 -0.005 0.000 0.876 243 D CB 1.005 41.813 40.800 0.013 0.000 1.160 243 D HN 0.159 nan 8.370 nan 0.000 0.459 244 D N 2.699 123.102 120.400 0.005 0.000 2.218 244 D HA -0.178 4.453 4.640 -0.015 0.000 0.204 244 D C 1.481 177.800 176.300 0.032 0.000 0.976 244 D CA 0.584 54.589 54.000 0.007 0.000 0.853 244 D CB 0.051 40.854 40.800 0.006 0.000 0.939 244 D HN 0.456 nan 8.370 nan 0.000 0.481 245 N N 0.909 119.640 118.700 0.051 0.000 2.258 245 N HA -0.146 4.585 4.740 -0.015 0.000 0.187 245 N C 0.790 176.394 175.510 0.157 0.000 1.012 245 N CA 1.240 54.343 53.050 0.088 0.000 0.870 245 N CB 0.138 38.667 38.487 0.070 0.000 0.977 245 N HN 0.079 nan 8.380 nan 0.000 0.434 246 D N -0.857 119.616 120.400 0.121 0.000 2.380 246 D HA 0.039 4.670 4.640 -0.015 0.000 0.212 246 D C 1.532 177.931 176.300 0.164 0.000 1.021 246 D CA 0.199 54.305 54.000 0.177 0.000 0.884 246 D CB -0.018 40.825 40.800 0.071 0.000 1.001 246 D HN 0.265 nan 8.370 nan 0.000 0.506 247 K N 0.844 121.272 120.400 0.046 0.000 2.089 247 K HA -0.148 4.163 4.320 -0.015 0.000 0.210 247 K C -0.754 175.823 176.600 -0.040 0.000 1.048 247 K CA 1.247 57.525 56.287 -0.014 0.000 0.926 247 K CB -0.940 31.534 32.500 -0.043 0.000 0.714 247 K HN 0.133 nan 8.250 nan 0.000 0.448 248 P HA -0.160 nan 4.420 nan 0.000 0.222 248 P C 0.380 177.417 177.300 -0.438 0.000 1.142 248 P CA 1.321 64.222 63.100 -0.330 0.000 0.788 248 P CB -0.001 31.373 31.700 -0.543 0.000 0.767 249 Y N -2.299 118.001 120.300 0.001 0.000 2.467 249 Y HA 0.209 4.751 4.550 -0.014 0.000 0.250 249 Y C 1.222 177.135 175.900 0.022 0.000 1.155 249 Y CA -0.485 57.622 58.100 0.012 0.000 1.249 249 Y CB -0.392 38.075 38.460 0.012 0.000 1.146 249 Y HN -0.169 nan 8.280 nan 0.000 0.524 250 L N 0.644 121.938 121.223 0.118 0.000 2.467 250 L HA 0.108 4.439 4.340 -0.015 0.000 0.270 250 L C 1.332 178.254 176.870 0.087 0.000 1.205 250 L CA 0.396 55.299 54.840 0.105 0.000 0.828 250 L CB 0.654 42.749 42.059 0.060 0.000 1.101 250 L HN 0.154 nan 8.230 nan 0.000 0.479 251 T N -2.796 111.822 114.554 0.106 0.000 3.174 251 T HA 0.293 4.634 4.350 -0.015 0.000 0.269 251 T C 1.167 175.920 174.700 0.087 0.000 1.017 251 T CA 0.130 62.280 62.100 0.083 0.000 0.899 251 T CB 0.455 69.370 68.868 0.079 0.000 1.077 251 T HN 0.979 nan 8.240 nan 0.000 0.552 252 G N 1.477 110.345 108.800 0.113 0.000 2.328 252 G HA2 -0.276 3.675 3.960 -0.015 0.000 0.256 252 G HA3 -0.276 3.675 3.960 -0.015 0.000 0.256 252 G C 0.042 175.027 174.900 0.141 0.000 1.014 252 G CA 0.304 45.477 45.100 0.122 0.000 0.620 252 G HN 0.642 nan 8.290 nan 0.000 0.530 253 E N 0.746 121.016 120.200 0.116 0.000 2.390 253 E HA 0.498 4.839 4.350 -0.015 0.000 0.261 253 E C 0.519 177.145 176.600 0.044 0.000 1.076 253 E CA 0.021 56.464 56.400 0.071 0.000 0.905 253 E CB 0.731 30.463 29.700 0.053 0.000 0.984 253 E HN 0.447 nan 8.360 nan 0.000 0.427 254 R N 0.398 120.866 120.500 -0.052 0.000 2.686 254 R HA 0.273 4.604 4.340 -0.015 0.000 0.283 254 R C 0.052 176.266 176.300 -0.145 0.000 0.978 254 R CA -0.506 55.474 56.100 -0.199 0.000 0.897 254 R CB 1.926 32.032 30.300 -0.324 0.000 1.192 254 R HN 0.634 nan 8.270 nan 0.000 0.457 255 T N -2.057 112.402 114.554 -0.159 0.000 2.810 255 T HA 0.139 4.480 4.350 -0.015 0.000 0.277 255 T C 1.546 176.129 174.700 -0.196 0.000 0.973 255 T CA -0.786 61.237 62.100 -0.128 0.000 0.949 255 T CB 0.833 69.657 68.868 -0.073 0.000 1.075 255 T HN 0.205 nan 8.240 nan 0.000 0.537 256 V N 0.917 120.729 119.914 -0.170 0.000 2.407 256 V HA -0.093 4.018 4.120 -0.015 0.000 0.248 256 V C 2.339 178.278 176.094 -0.259 0.000 1.055 256 V CA 1.918 64.113 62.300 -0.175 0.000 1.049 256 V CB -1.328 30.418 31.823 -0.129 0.000 0.662 256 V HN 0.881 nan 8.190 nan 0.000 0.455 257 E N 0.678 120.635 120.200 -0.405 0.000 2.502 257 E HA 0.310 4.651 4.350 -0.015 0.000 0.194 257 E C 1.580 177.748 176.600 -0.721 0.000 1.062 257 E CA 0.693 56.723 56.400 -0.616 0.000 0.867 257 E CB -0.054 29.067 29.700 -0.964 0.000 0.888 257 E HN 0.630 nan 8.360 nan 0.000 0.510 258 G N 0.345 108.818 108.800 -0.546 0.000 2.132 258 G HA2 -0.284 3.667 3.960 -0.015 0.000 0.228 258 G HA3 -0.284 3.667 3.960 -0.015 0.000 0.228 258 G C -0.045 174.640 174.900 -0.357 0.000 1.000 258 G CA -0.308 44.540 45.100 -0.420 0.000 0.693 258 G HN 0.283 nan 8.290 nan 0.000 0.515 259 F N -1.049 118.758 119.950 -0.238 0.000 2.368 259 F HA 0.735 5.247 4.527 -0.024 0.000 0.315 259 F C 0.697 176.289 175.800 -0.348 0.000 1.145 259 F CA -1.162 56.743 58.000 -0.158 0.000 1.095 259 F CB 0.762 39.738 39.000 -0.039 0.000 1.286 259 F HN -0.050 nan 8.300 nan 0.000 0.530 260 F N 0.746 120.831 119.950 0.224 0.000 2.467 260 F HA 0.422 4.938 4.527 -0.018 0.000 0.336 260 F C 0.171 176.032 175.800 0.101 0.000 1.123 260 F CA -1.054 57.020 58.000 0.124 0.000 0.964 260 F CB 1.135 40.190 39.000 0.093 0.000 1.136 260 F HN 0.181 nan 8.300 nan 0.000 0.447 261 R N 1.438 122.070 120.500 0.220 0.000 2.590 261 R HA 0.363 4.694 4.340 -0.015 0.000 0.274 261 R C 0.145 176.540 176.300 0.158 0.000 1.061 261 R CA 0.015 56.206 56.100 0.152 0.000 1.081 261 R CB 0.685 31.048 30.300 0.105 0.000 0.984 261 R HN 0.767 nan 8.270 nan 0.000 0.448 262 T N -2.462 112.166 114.554 0.122 0.000 2.907 262 T HA 0.549 4.890 4.350 -0.015 0.000 0.290 262 T C -0.295 174.469 174.700 0.106 0.000 1.066 262 T CA -1.084 61.091 62.100 0.125 0.000 1.012 262 T CB 1.603 70.539 68.868 0.114 0.000 1.184 262 T HN 0.496 nan 8.240 nan 0.000 0.522 263 K N 2.127 122.608 120.400 0.135 0.000 2.250 263 K HA 0.610 4.921 4.320 -0.015 0.000 0.280 263 K C -2.437 174.231 176.600 0.112 0.000 1.098 263 K CA -1.962 54.398 56.287 0.121 0.000 0.916 263 K CB -0.720 31.862 32.500 0.137 0.000 1.209 263 K HN 0.720 nan 8.250 nan 0.000 0.461 264 P HA 0.621 nan 4.420 nan 0.000 0.275 264 P C 0.528 177.862 177.300 0.057 0.000 1.266 264 P CA 0.617 63.738 63.100 0.035 0.000 0.793 264 P CB 1.143 32.852 31.700 0.015 0.000 1.074 265 G N -0.969 107.863 108.800 0.054 0.000 2.315 265 G HA2 -0.110 3.841 3.960 -0.015 0.000 0.296 265 G HA3 -0.110 3.841 3.960 -0.015 0.000 0.296 265 G C 0.127 175.113 174.900 0.143 0.000 1.289 265 G CA -0.192 44.974 45.100 0.110 0.000 0.996 265 G HN 0.579 nan 8.290 nan 0.000 0.487 266 L N 0.189 121.524 121.223 0.186 0.000 2.046 266 L HA 0.129 4.460 4.340 -0.015 0.000 0.208 266 L C 2.565 179.492 176.870 0.095 0.000 1.077 266 L CA 2.839 57.753 54.840 0.124 0.000 0.747 266 L CB -0.329 41.704 42.059 -0.044 0.000 0.896 266 L HN 0.758 nan 8.230 nan 0.000 0.432 267 E N -0.566 119.699 120.200 0.108 0.000 2.072 267 E HA -0.281 4.060 4.350 -0.015 0.000 0.191 267 E C 2.134 178.750 176.600 0.028 0.000 0.985 267 E CA 1.436 57.931 56.400 0.159 0.000 0.801 267 E CB -0.168 29.704 29.700 0.287 0.000 0.750 267 E HN 0.583 nan 8.360 nan 0.000 0.452 268 Q N 0.446 120.130 119.800 -0.193 0.000 2.016 268 Q HA -0.196 4.135 4.340 -0.015 0.000 0.200 268 Q C 2.225 178.013 176.000 -0.352 0.000 0.978 268 Q CA 1.439 56.804 55.803 -0.729 0.000 0.833 268 Q CB -0.193 28.259 28.738 -0.478 0.000 0.895 268 Q HN 0.282 nan 8.270 nan 0.000 0.427 269 A N 1.273 124.028 122.820 -0.109 0.000 1.869 269 A HA -0.263 4.048 4.320 -0.015 0.000 0.218 269 A C 2.050 179.698 177.584 0.106 0.000 1.203 269 A CA 1.859 53.906 52.037 0.017 0.000 0.638 269 A CB -1.074 17.996 19.000 0.116 0.000 0.831 269 A HN 0.538 nan 8.150 nan 0.000 0.450 270 I N 0.542 121.195 120.570 0.139 0.000 2.151 270 I HA -0.341 3.820 4.170 -0.015 0.000 0.243 270 I C 2.975 179.077 176.117 -0.026 0.000 1.080 270 I CA 1.991 63.339 61.300 0.081 0.000 1.339 270 I CB -0.321 37.694 38.000 0.024 0.000 1.039 270 I HN 0.597 nan 8.210 nan 0.000 0.409 271 S N 0.754 116.416 115.700 -0.064 0.000 2.382 271 S HA -0.178 4.283 4.470 -0.015 0.000 0.228 271 S C 2.103 176.590 174.600 -0.189 0.000 1.027 271 S CA 0.722 58.883 58.200 -0.065 0.000 0.991 271 S CB -0.355 62.844 63.200 -0.001 0.000 0.823 271 S HN 0.313 nan 8.310 nan 0.000 0.469 272 R N 1.590 121.912 120.500 -0.297 0.000 2.092 272 R HA 0.101 4.432 4.340 -0.015 0.000 0.231 272 R C 2.696 178.534 176.300 -0.770 0.000 1.119 272 R CA 1.348 57.058 56.100 -0.650 0.000 0.970 272 R CB -1.864 28.150 30.300 -0.476 0.000 0.864 272 R HN 0.597 nan 8.270 nan 0.000 0.440 273 G N 1.155 109.816 108.800 -0.232 0.000 2.440 273 G HA2 -0.207 3.744 3.960 -0.015 0.000 0.218 273 G HA3 -0.207 3.744 3.960 -0.015 0.000 0.218 273 G C 1.601 176.416 174.900 -0.141 0.000 1.154 273 G CA 0.424 45.499 45.100 -0.042 0.000 0.767 273 G HN 0.211 nan 8.290 nan 0.000 0.552 274 L N 0.493 121.644 121.223 -0.120 0.000 2.109 274 L HA 0.024 4.355 4.340 -0.015 0.000 0.207 274 L C 3.384 180.252 176.870 -0.003 0.000 1.086 274 L CA 0.819 55.661 54.840 0.003 0.000 0.760 274 L CB -0.355 41.753 42.059 0.082 0.000 0.910 274 L HN 0.314 nan 8.230 nan 0.000 0.437 275 A N -0.334 122.424 122.820 -0.103 0.000 1.898 275 A HA -0.202 4.109 4.320 -0.015 0.000 0.216 275 A C 1.986 179.693 177.584 0.205 0.000 1.181 275 A CA 1.365 53.404 52.037 0.002 0.000 0.620 275 A CB -0.777 18.153 19.000 -0.117 0.000 0.819 275 A HN 0.491 nan 8.150 nan 0.000 0.442 276 Y N -0.975 119.388 120.300 0.104 0.000 2.517 276 Y HA 0.179 4.722 4.550 -0.012 0.000 0.281 276 Y C 2.723 178.677 175.900 0.090 0.000 1.125 276 Y CA -0.080 58.111 58.100 0.151 0.000 1.283 276 Y CB -0.116 38.403 38.460 0.098 0.000 1.042 276 Y HN 0.346 nan 8.280 nan 0.000 0.547 277 A N 1.439 124.225 122.820 -0.055 0.000 1.940 277 A HA -0.140 4.171 4.320 -0.015 0.000 0.219 277 A C -0.540 176.743 177.584 -0.502 0.000 1.176 277 A CA 1.308 53.075 52.037 -0.451 0.000 0.631 277 A CB -1.564 16.731 19.000 -1.176 0.000 0.814 277 A HN 0.258 nan 8.150 nan 0.000 0.446 278 P HA -0.034 nan 4.420 nan 0.000 0.229 278 P C 0.368 177.422 177.300 -0.411 0.000 1.160 278 P CA 0.959 63.820 63.100 -0.399 0.000 0.777 278 P CB -0.071 31.316 31.700 -0.522 0.000 0.814 279 Y N -1.310 118.981 120.300 -0.014 0.000 2.559 279 Y HA 0.422 4.965 4.550 -0.011 0.000 0.279 279 Y C 1.415 177.337 175.900 0.037 0.000 1.117 279 Y CA -0.237 57.867 58.100 0.008 0.000 1.263 279 Y CB -0.278 38.195 38.460 0.022 0.000 1.230 279 Y HN -0.220 nan 8.280 nan 0.000 0.528 280 A N 0.095 123.046 122.820 0.217 0.000 2.294 280 A HA 0.332 4.643 4.320 -0.015 0.000 0.330 280 A C 0.205 177.899 177.584 0.183 0.000 1.133 280 A CA -0.417 51.741 52.037 0.203 0.000 0.836 280 A CB 0.543 19.682 19.000 0.230 0.000 1.190 280 A HN 0.201 nan 8.150 nan 0.000 0.492 281 D N -0.282 120.249 120.400 0.218 0.000 2.183 281 D HA 0.120 4.751 4.640 -0.015 0.000 0.205 281 D C -0.122 176.335 176.300 0.262 0.000 0.962 281 D CA 1.382 55.532 54.000 0.250 0.000 0.849 281 D CB 0.013 40.981 40.800 0.280 0.000 0.978 281 D HN 0.356 nan 8.370 nan 0.000 0.488 282 L N 0.569 121.950 121.223 0.263 0.000 2.370 282 L HA 0.374 4.705 4.340 -0.015 0.000 0.266 282 L C -0.467 176.586 176.870 0.305 0.000 1.002 282 L CA -0.667 54.335 54.840 0.271 0.000 0.818 282 L CB 2.656 44.891 42.059 0.293 0.000 1.325 282 L HN -0.232 nan 8.230 nan 0.000 0.418 283 I N 1.193 121.950 120.570 0.312 0.000 2.441 283 I HA 0.336 4.497 4.170 -0.015 0.000 0.295 283 I C -1.266 175.164 176.117 0.522 0.000 0.994 283 I CA -0.379 61.150 61.300 0.381 0.000 1.144 283 I CB 1.731 39.916 38.000 0.308 0.000 1.314 283 I HN 0.734 nan 8.210 nan 0.000 0.445 284 W N 8.267 129.731 121.300 0.272 0.000 2.647 284 W HA 0.411 5.062 4.660 -0.014 0.000 0.328 284 W C -1.228 175.317 176.519 0.043 0.000 1.018 284 W CA -1.597 55.861 57.345 0.188 0.000 1.245 284 W CB 1.175 30.743 29.460 0.179 0.000 1.356 284 W HN 0.521 nan 8.180 nan 0.000 0.443 285 C N 7.546 126.863 119.300 0.028 0.000 2.281 285 C HA 0.334 4.785 4.460 -0.015 0.000 0.336 285 C C 0.434 175.216 174.990 -0.347 0.000 1.217 285 C CA -0.332 58.477 59.018 -0.349 0.000 1.730 285 C CB -0.547 26.752 27.740 -0.735 0.000 2.338 285 C HN 0.615 nan 8.230 nan 0.000 0.521 286 E N 3.850 123.671 120.200 -0.631 0.000 2.324 286 E HA 0.217 4.558 4.350 -0.015 0.000 0.271 286 E C 0.123 176.523 176.600 -0.333 0.000 1.028 286 E CA 0.477 56.585 56.400 -0.487 0.000 0.890 286 E CB 1.085 30.414 29.700 -0.620 0.000 1.004 286 E HN 0.873 nan 8.360 nan 0.000 0.431 287 T N 0.454 114.813 114.554 -0.324 0.000 2.876 287 T HA 0.574 4.915 4.350 -0.015 0.000 0.289 287 T C 0.800 175.306 174.700 -0.324 0.000 1.014 287 T CA -0.381 61.485 62.100 -0.391 0.000 0.986 287 T CB 1.735 70.290 68.868 -0.522 0.000 1.021 287 T HN 0.272 nan 8.240 nan 0.000 0.458 288 G N 0.651 109.272 108.800 -0.297 0.000 2.545 288 G HA2 0.433 4.384 3.960 -0.015 0.000 0.212 288 G HA3 0.433 4.384 3.960 -0.015 0.000 0.212 288 G C 0.622 175.312 174.900 -0.350 0.000 1.144 288 G CA 0.187 45.140 45.100 -0.244 0.000 0.813 288 G HN 1.115 nan 8.290 nan 0.000 0.531 289 K N 1.813 121.953 120.400 -0.434 0.000 2.347 289 K HA 0.668 4.979 4.320 -0.015 0.000 0.262 289 K C -2.894 173.304 176.600 -0.670 0.000 1.052 289 K CA -1.877 54.032 56.287 -0.629 0.000 0.946 289 K CB 0.560 32.833 32.500 -0.378 0.000 1.220 289 K HN 0.095 nan 8.250 nan 0.000 0.450 290 P HA 0.237 nan 4.420 nan 0.000 0.267 290 P C -0.990 176.196 177.300 -0.190 0.000 1.209 290 P CA 0.101 62.957 63.100 -0.407 0.000 0.763 290 P CB 0.763 32.060 31.700 -0.672 0.000 0.816 291 D N 2.552 122.990 120.400 0.064 0.000 2.890 291 D HA 0.132 4.763 4.640 -0.015 0.000 0.233 291 D C 0.887 177.187 176.300 -0.000 0.000 1.306 291 D CA -0.454 53.566 54.000 0.034 0.000 0.929 291 D CB 1.366 42.175 40.800 0.016 0.000 1.512 291 D HN 0.055 nan 8.370 nan 0.000 0.568 292 L N 2.142 123.288 121.223 -0.129 0.000 2.141 292 L HA -0.060 4.271 4.340 -0.015 0.000 0.209 292 L C 2.034 178.860 176.870 -0.073 0.000 1.094 292 L CA 0.823 55.515 54.840 -0.247 0.000 0.763 292 L CB -0.108 41.754 42.059 -0.328 0.000 0.908 292 L HN 0.432 nan 8.230 nan 0.000 0.437 293 E N 0.256 120.455 120.200 -0.001 0.000 2.031 293 E HA -0.273 4.068 4.350 -0.015 0.000 0.193 293 E C 2.135 178.789 176.600 0.091 0.000 0.994 293 E CA 1.491 57.914 56.400 0.038 0.000 0.800 293 E CB -0.428 29.300 29.700 0.045 0.000 0.752 293 E HN 0.362 nan 8.360 nan 0.000 0.447 294 Y N 0.463 120.777 120.300 0.023 0.000 2.114 294 Y HA -0.320 4.221 4.550 -0.015 0.000 0.282 294 Y C 2.104 178.086 175.900 0.136 0.000 1.165 294 Y CA 2.347 60.488 58.100 0.068 0.000 1.148 294 Y CB -0.686 37.800 38.460 0.044 0.000 0.972 294 Y HN 0.165 nan 8.280 nan 0.000 0.504 295 A N 0.313 123.330 122.820 0.328 0.000 1.873 295 A HA -0.281 4.030 4.320 -0.015 0.000 0.218 295 A C 2.318 180.096 177.584 0.324 0.000 1.193 295 A CA 2.185 54.419 52.037 0.329 0.000 0.629 295 A CB -0.878 18.092 19.000 -0.049 0.000 0.826 295 A HN 0.515 nan 8.150 nan 0.000 0.447 296 K N -0.269 120.225 120.400 0.157 0.000 2.097 296 K HA -0.168 4.143 4.320 -0.015 0.000 0.206 296 K C 2.072 178.719 176.600 0.079 0.000 1.049 296 K CA 1.671 58.024 56.287 0.110 0.000 0.933 296 K CB -0.169 32.355 32.500 0.040 0.000 0.717 296 K HN 0.502 nan 8.250 nan 0.000 0.442 297 K N -0.364 120.060 120.400 0.039 0.000 2.026 297 K HA -0.164 4.147 4.320 -0.015 0.000 0.208 297 K C 2.000 178.595 176.600 -0.010 0.000 1.048 297 K CA 1.618 57.895 56.287 -0.016 0.000 0.929 297 K CB -0.272 32.178 32.500 -0.083 0.000 0.713 297 K HN 0.123 nan 8.250 nan 0.000 0.439 298 F N 1.483 121.351 119.950 -0.137 0.000 2.234 298 F HA -0.112 4.406 4.527 -0.015 0.000 0.299 298 F C 2.075 177.843 175.800 -0.053 0.000 1.087 298 F CA 0.970 58.913 58.000 -0.095 0.000 1.340 298 F CB -0.093 38.877 39.000 -0.050 0.000 1.031 298 F HN -0.028 nan 8.300 nan 0.000 0.500 299 A N 0.291 123.176 122.820 0.108 0.000 1.858 299 A HA -0.208 4.103 4.320 -0.015 0.000 0.216 299 A C 2.080 179.619 177.584 -0.075 0.000 1.190 299 A CA 1.953 53.946 52.037 -0.072 0.000 0.617 299 A CB -0.920 18.128 19.000 0.079 0.000 0.827 299 A HN 0.495 nan 8.150 nan 0.000 0.443 300 E N -0.323 119.887 120.200 0.016 0.000 2.110 300 E HA -0.051 4.290 4.350 -0.015 0.000 0.193 300 E C 2.255 178.824 176.600 -0.052 0.000 0.988 300 E CA 0.942 57.359 56.400 0.028 0.000 0.804 300 E CB -0.270 29.439 29.700 0.015 0.000 0.745 300 E HN 0.617 nan 8.360 nan 0.000 0.458 301 A N 1.137 123.873 122.820 -0.141 0.000 1.877 301 A HA -0.174 4.137 4.320 -0.015 0.000 0.216 301 A C 2.116 179.577 177.584 -0.204 0.000 1.186 301 A CA 1.065 52.999 52.037 -0.171 0.000 0.620 301 A CB -0.367 18.506 19.000 -0.211 0.000 0.822 301 A HN 0.127 nan 8.150 nan 0.000 0.443 302 I N -0.463 119.883 120.570 -0.374 0.000 2.353 302 I HA -0.181 3.980 4.170 -0.015 0.000 0.248 302 I C 2.176 178.233 176.117 -0.100 0.000 1.119 302 I CA 1.617 62.737 61.300 -0.300 0.000 1.417 302 I CB -1.699 35.970 38.000 -0.552 0.000 1.078 302 I HN 0.482 nan 8.210 nan 0.000 0.421 303 H N 1.026 120.060 119.070 -0.060 0.000 2.423 303 H HA -0.108 4.440 4.556 -0.014 0.000 0.297 303 H C 2.320 177.630 175.328 -0.030 0.000 1.075 303 H CA 1.690 57.727 56.048 -0.019 0.000 1.342 303 H CB 0.047 29.783 29.762 -0.044 0.000 1.395 303 H HN 0.325 nan 8.280 nan 0.000 0.530 304 K N 0.787 121.218 120.400 0.053 0.000 2.103 304 K HA -0.214 4.097 4.320 -0.015 0.000 0.207 304 K C 1.997 178.556 176.600 -0.068 0.000 1.048 304 K CA 1.997 58.277 56.287 -0.011 0.000 0.930 304 K CB -0.437 32.044 32.500 -0.032 0.000 0.716 304 K HN 0.294 nan 8.250 nan 0.000 0.444 305 Q N -2.382 117.360 119.800 -0.097 0.000 2.391 305 Q HA 0.330 4.661 4.340 -0.015 0.000 0.211 305 Q C -0.657 174.945 176.000 -0.664 0.000 0.908 305 Q CA 0.357 55.966 55.803 -0.323 0.000 0.920 305 Q CB 0.585 29.163 28.738 -0.267 0.000 1.056 305 Q HN 0.573 nan 8.270 nan 0.000 0.523 306 F N 0.762 120.707 119.950 -0.007 0.000 2.872 306 F HA 0.394 4.913 4.527 -0.013 0.000 0.365 306 F C -2.336 173.515 175.800 0.084 0.000 1.296 306 F CA -2.537 55.476 58.000 0.022 0.000 1.199 306 F CB 1.331 40.336 39.000 0.007 0.000 1.687 306 F HN -0.133 nan 8.300 nan 0.000 0.604 307 P HA 0.261 nan 4.420 nan 0.000 0.271 307 P C 1.004 178.396 177.300 0.153 0.000 1.216 307 P CA 0.779 63.971 63.100 0.153 0.000 0.776 307 P CB 1.266 32.991 31.700 0.041 0.000 0.881 308 G N 1.203 110.052 108.800 0.082 0.000 2.304 308 G HA2 -0.306 3.645 3.960 -0.015 0.000 0.252 308 G HA3 -0.306 3.645 3.960 -0.015 0.000 0.252 308 G C 0.393 175.392 174.900 0.165 0.000 1.014 308 G CA 0.407 45.527 45.100 0.034 0.000 0.619 308 G HN 0.726 nan 8.290 nan 0.000 0.525 309 K N 1.564 122.135 120.400 0.286 0.000 2.504 309 K HA 0.362 4.673 4.320 -0.015 0.000 0.278 309 K C 0.992 177.714 176.600 0.203 0.000 1.025 309 K CA 0.015 56.434 56.287 0.220 0.000 1.093 309 K CB -0.110 32.494 32.500 0.173 0.000 0.873 309 K HN 0.386 nan 8.250 nan 0.000 0.483 310 L N 5.161 126.481 121.223 0.161 0.000 2.467 310 L HA 0.254 4.585 4.340 -0.015 0.000 0.270 310 L C 0.155 177.120 176.870 0.159 0.000 1.205 310 L CA -0.116 54.812 54.840 0.147 0.000 0.828 310 L CB 0.098 42.237 42.059 0.133 0.000 1.101 310 L HN 0.517 nan 8.230 nan 0.000 0.479 311 L N 0.828 122.146 121.223 0.159 0.000 2.409 311 L HA 0.690 5.021 4.340 -0.015 0.000 0.255 311 L C -0.514 176.577 176.870 0.367 0.000 1.027 311 L CA -0.584 54.382 54.840 0.209 0.000 0.834 311 L CB 2.282 44.295 42.059 -0.076 0.000 1.426 311 L HN 0.736 nan 8.230 nan 0.000 0.411 312 S N -0.601 115.395 115.700 0.495 0.000 2.588 312 S HA 0.745 5.206 4.470 -0.015 0.000 0.275 312 S C -1.667 173.060 174.600 0.211 0.000 1.130 312 S CA -0.698 57.733 58.200 0.385 0.000 0.855 312 S CB 2.334 65.759 63.200 0.374 0.000 1.116 312 S HN 0.542 nan 8.310 nan 0.000 0.472 313 Y N 2.064 122.102 120.300 -0.438 0.000 2.457 313 Y HA 0.479 5.022 4.550 -0.013 0.000 0.343 313 Y C -0.900 174.320 175.900 -1.134 0.000 0.994 313 Y CA -0.675 57.047 58.100 -0.630 0.000 1.031 313 Y CB 1.757 39.836 38.460 -0.635 0.000 1.246 313 Y HN 0.955 nan 8.280 nan 0.000 0.449 314 N N 4.651 122.667 118.700 -1.140 0.000 2.419 314 N HA 0.211 4.942 4.740 -0.015 0.000 0.277 314 N C -1.401 173.814 175.510 -0.493 0.000 1.006 314 N CA -0.397 52.056 53.050 -0.994 0.000 0.923 314 N CB 1.255 39.509 38.487 -0.387 0.000 1.140 314 N HN 0.573 nan 8.380 nan 0.000 0.488 315 C N 2.373 121.491 119.300 -0.304 0.000 2.145 315 C HA 0.205 4.656 4.460 -0.015 0.000 0.374 315 C C 1.294 176.344 174.990 0.099 0.000 1.035 315 C CA -0.758 58.260 59.018 -0.000 0.000 1.431 315 C CB -1.572 26.115 27.740 -0.087 0.000 1.789 315 C HN 0.788 nan 8.230 nan 0.000 0.483 316 S N 4.498 120.240 115.700 0.070 0.000 2.702 316 S HA 0.004 4.465 4.470 -0.015 0.000 0.314 316 S C -0.566 174.183 174.600 0.248 0.000 1.244 316 S CA -0.267 57.973 58.200 0.067 0.000 1.058 316 S CB 0.593 63.764 63.200 -0.049 0.000 0.783 316 S HN 0.672 nan 8.310 nan 0.000 0.503 317 P HA 0.073 nan 4.420 nan 0.000 0.251 317 P C 0.966 178.292 177.300 0.043 0.000 1.223 317 P CA 0.307 63.462 63.100 0.092 0.000 0.796 317 P CB -0.012 31.731 31.700 0.072 0.000 1.068 318 S N -1.257 114.484 115.700 0.068 0.000 2.456 318 S HA 0.027 4.488 4.470 -0.015 0.000 0.224 318 S C 0.672 175.297 174.600 0.042 0.000 1.035 318 S CA -0.400 57.822 58.200 0.036 0.000 0.940 318 S CB -1.324 61.882 63.200 0.010 0.000 0.799 318 S HN -0.018 nan 8.310 nan 0.000 0.508 319 F N 4.446 124.322 119.950 -0.124 0.000 2.629 319 F HA 0.245 4.763 4.527 -0.015 0.000 0.377 319 F C 0.466 176.124 175.800 -0.237 0.000 1.101 319 F CA -0.669 57.166 58.000 -0.274 0.000 1.301 319 F CB 0.200 38.873 39.000 -0.546 0.000 1.062 319 F HN 0.088 nan 8.300 nan 0.000 0.583 320 N N 6.182 124.360 118.700 -0.870 0.000 2.415 320 N HA -0.024 4.707 4.740 -0.015 0.000 0.250 320 N C 0.266 175.294 175.510 -0.804 0.000 1.127 320 N CA -0.010 52.672 53.050 -0.613 0.000 0.945 320 N CB 0.141 38.361 38.487 -0.445 0.000 1.196 320 N HN 0.747 nan 8.380 nan 0.000 0.499 321 W N 3.274 124.332 121.300 -0.403 0.000 2.408 321 W HA 0.062 4.712 4.660 -0.016 0.000 0.311 321 W C 2.207 178.630 176.519 -0.161 0.000 1.190 321 W CA 0.643 57.866 57.345 -0.203 0.000 1.321 321 W CB 0.039 29.443 29.460 -0.093 0.000 1.143 321 W HN 0.456 nan 8.180 nan 0.000 0.501 322 K N 0.364 120.807 120.400 0.071 0.000 2.026 322 K HA -0.180 4.131 4.320 -0.015 0.000 0.208 322 K C 2.079 178.650 176.600 -0.049 0.000 1.048 322 K CA 1.096 57.392 56.287 0.016 0.000 0.929 322 K CB -0.339 32.157 32.500 -0.006 0.000 0.713 322 K HN -0.087 nan 8.250 nan 0.000 0.439 323 K N 0.788 121.114 120.400 -0.123 0.000 2.107 323 K HA -0.168 4.143 4.320 -0.015 0.000 0.211 323 K C 1.263 177.779 176.600 -0.140 0.000 1.049 323 K CA 1.418 57.614 56.287 -0.152 0.000 0.927 323 K CB -0.121 32.242 32.500 -0.229 0.000 0.714 323 K HN 0.278 nan 8.250 nan 0.000 0.452 324 N N -0.668 117.925 118.700 -0.179 0.000 2.171 324 N HA 0.070 4.801 4.740 -0.015 0.000 0.212 324 N C -0.229 175.305 175.510 0.040 0.000 1.184 324 N CA 0.059 53.059 53.050 -0.083 0.000 0.888 324 N CB 1.081 39.498 38.487 -0.118 0.000 1.038 324 N HN -0.021 nan 8.380 nan 0.000 0.517 325 L N 1.154 122.413 121.223 0.060 0.000 2.469 325 L HA 0.305 4.636 4.340 -0.015 0.000 0.256 325 L C -0.521 176.406 176.870 0.096 0.000 1.006 325 L CA -0.736 54.178 54.840 0.123 0.000 0.832 325 L CB 2.250 44.451 42.059 0.237 0.000 1.421 325 L HN 0.044 nan 8.230 nan 0.000 0.410 326 D N -0.311 120.143 120.400 0.090 0.000 2.253 326 D HA 0.096 4.727 4.640 -0.015 0.000 0.249 326 D C 0.032 176.378 176.300 0.077 0.000 1.049 326 D CA -0.381 53.658 54.000 0.065 0.000 0.929 326 D CB 1.921 42.749 40.800 0.047 0.000 1.176 326 D HN 0.411 nan 8.370 nan 0.000 0.437 327 D N 1.366 121.797 120.400 0.051 0.000 2.172 327 D HA -0.208 4.423 4.640 -0.015 0.000 0.196 327 D C 1.839 178.168 176.300 0.049 0.000 0.999 327 D CA 1.896 55.921 54.000 0.042 0.000 0.856 327 D CB -0.236 40.575 40.800 0.019 0.000 0.934 327 D HN 0.631 nan 8.370 nan 0.000 0.453 328 A N 0.860 123.709 122.820 0.048 0.000 1.873 328 A HA -0.151 4.160 4.320 -0.015 0.000 0.215 328 A C 2.438 180.060 177.584 0.064 0.000 1.186 328 A CA 2.518 54.582 52.037 0.044 0.000 0.616 328 A CB -0.948 18.071 19.000 0.032 0.000 0.823 328 A HN 0.353 nan 8.150 nan 0.000 0.442 329 T N -0.325 114.282 114.554 0.089 0.000 2.746 329 T HA -0.092 4.249 4.350 -0.015 0.000 0.267 329 T C 1.843 176.683 174.700 0.234 0.000 1.039 329 T CA 1.409 63.588 62.100 0.131 0.000 1.142 329 T CB -0.592 68.363 68.868 0.145 0.000 0.866 329 T HN 0.350 nan 8.240 nan 0.000 0.444 330 I N 2.035 122.741 120.570 0.228 0.000 2.163 330 I HA -0.197 3.964 4.170 -0.015 0.000 0.243 330 I C 3.114 179.292 176.117 0.103 0.000 1.085 330 I CA 1.469 62.890 61.300 0.203 0.000 1.347 330 I CB -0.575 37.493 38.000 0.113 0.000 1.044 330 I HN 0.299 nan 8.210 nan 0.000 0.408 331 A N 0.471 123.328 122.820 0.063 0.000 2.067 331 A HA -0.119 4.192 4.320 -0.015 0.000 0.219 331 A C 2.233 179.844 177.584 0.045 0.000 1.158 331 A CA 1.917 53.971 52.037 0.028 0.000 0.661 331 A CB -0.610 18.401 19.000 0.018 0.000 0.801 331 A HN 0.425 nan 8.150 nan 0.000 0.452 332 K N -1.342 119.097 120.400 0.065 0.000 2.455 332 K HA 0.460 4.771 4.320 -0.015 0.000 0.206 332 K C 1.031 177.643 176.600 0.020 0.000 1.027 332 K CA 0.122 56.430 56.287 0.034 0.000 1.113 332 K CB -1.031 31.476 32.500 0.012 0.000 0.850 332 K HN 0.402 nan 8.250 nan 0.000 0.503 333 F N 1.719 121.622 119.950 -0.078 0.000 2.060 333 F HA -0.159 4.358 4.527 -0.015 0.000 0.295 333 F C 2.495 178.163 175.800 -0.220 0.000 1.120 333 F CA 2.126 60.063 58.000 -0.104 0.000 1.205 333 F CB 0.319 39.295 39.000 -0.040 0.000 0.986 333 F HN 0.323 nan 8.300 nan 0.000 0.470 334 Q N 0.127 119.947 119.800 0.032 0.000 2.079 334 Q HA -0.188 4.143 4.340 -0.015 0.000 0.200 334 Q C 2.202 177.840 176.000 -0.604 0.000 0.974 334 Q CA 1.190 56.809 55.803 -0.306 0.000 0.840 334 Q CB -0.329 28.241 28.738 -0.280 0.000 0.898 334 Q HN 0.347 nan 8.270 nan 0.000 0.430 335 K N 1.132 121.352 120.400 -0.299 0.000 2.032 335 K HA -0.252 4.059 4.320 -0.015 0.000 0.218 335 K C 1.978 178.462 176.600 -0.193 0.000 1.054 335 K CA 1.735 57.936 56.287 -0.144 0.000 0.941 335 K CB -0.305 32.198 32.500 0.004 0.000 0.720 335 K HN 0.201 nan 8.250 nan 0.000 0.449 336 E N 0.838 120.917 120.200 -0.202 0.000 2.031 336 E HA -0.099 4.242 4.350 -0.015 0.000 0.193 336 E C 2.167 178.642 176.600 -0.207 0.000 0.994 336 E CA 0.952 57.236 56.400 -0.192 0.000 0.800 336 E CB -0.200 29.358 29.700 -0.236 0.000 0.752 336 E HN 0.192 nan 8.360 nan 0.000 0.447 337 L N -0.166 120.867 121.223 -0.317 0.000 2.129 337 L HA -0.192 4.139 4.340 -0.015 0.000 0.212 337 L C 2.374 179.214 176.870 -0.050 0.000 1.087 337 L CA 1.140 55.856 54.840 -0.206 0.000 0.757 337 L CB -0.803 40.988 42.059 -0.446 0.000 0.896 337 L HN 0.336 nan 8.230 nan 0.000 0.434 338 G N -0.303 108.358 108.800 -0.233 0.000 2.480 338 G HA2 -0.324 3.627 3.960 -0.015 0.000 0.216 338 G HA3 -0.324 3.627 3.960 -0.015 0.000 0.216 338 G C 1.766 176.680 174.900 0.024 0.000 1.200 338 G CA 0.938 45.990 45.100 -0.080 0.000 0.782 338 G HN 0.482 nan 8.290 nan 0.000 0.554 339 A N 0.683 123.501 122.820 -0.003 0.000 1.927 339 A HA -0.132 4.179 4.320 -0.015 0.000 0.220 339 A C 2.483 180.063 177.584 -0.008 0.000 1.185 339 A CA 2.235 54.271 52.037 -0.002 0.000 0.639 339 A CB -0.435 18.554 19.000 -0.018 0.000 0.820 339 A HN 0.444 nan 8.150 nan 0.000 0.451 340 M N -2.032 117.577 119.600 0.015 0.000 2.374 340 M HA 0.092 4.563 4.480 -0.015 0.000 0.264 340 M C 1.449 177.758 176.300 0.015 0.000 1.067 340 M CA 1.156 56.478 55.300 0.036 0.000 1.103 340 M CB -0.077 32.598 32.600 0.126 0.000 1.402 340 M HN 0.713 nan 8.290 nan 0.000 0.444 341 G N -0.470 108.333 108.800 0.005 0.000 2.148 341 G HA2 -0.209 3.742 3.960 -0.015 0.000 0.157 341 G HA3 -0.209 3.742 3.960 -0.015 0.000 0.157 341 G C -0.435 174.441 174.900 -0.041 0.000 1.012 341 G CA -0.779 44.325 45.100 0.006 0.000 0.677 341 G HN 0.468 nan 8.290 nan 0.000 0.506 342 Y N 1.701 122.058 120.300 0.096 0.000 2.636 342 Y HA 0.335 4.875 4.550 -0.016 0.000 0.334 342 Y C 1.772 177.737 175.900 0.107 0.000 1.286 342 Y CA -0.508 57.650 58.100 0.097 0.000 1.688 342 Y CB 0.650 39.115 38.460 0.009 0.000 1.662 342 Y HN -0.041 nan 8.280 nan 0.000 0.465 343 K N 1.020 121.581 120.400 0.269 0.000 2.439 343 K HA -0.058 4.253 4.320 -0.015 0.000 0.197 343 K C -0.312 176.533 176.600 0.408 0.000 1.041 343 K CA 0.540 57.006 56.287 0.298 0.000 0.970 343 K CB 0.055 32.673 32.500 0.198 0.000 0.773 343 K HN 0.376 nan 8.250 nan 0.000 0.479 344 F N 1.461 121.546 119.950 0.225 0.000 2.499 344 F HA 0.262 4.779 4.527 -0.016 0.000 0.333 344 F C -0.861 175.035 175.800 0.161 0.000 1.138 344 F CA -0.747 57.390 58.000 0.229 0.000 0.945 344 F CB 1.263 40.404 39.000 0.236 0.000 1.181 344 F HN -0.179 nan 8.300 nan 0.000 0.435 345 Q N 5.837 125.399 119.800 -0.398 0.000 2.451 345 Q HA 0.748 5.079 4.340 -0.015 0.000 0.281 345 Q C -1.687 173.970 176.000 -0.571 0.000 1.099 345 Q CA -0.999 54.496 55.803 -0.513 0.000 0.806 345 Q CB 3.367 31.945 28.738 -0.267 0.000 1.419 345 Q HN 0.598 nan 8.270 nan 0.000 0.427 346 F N -1.995 117.652 119.950 -0.506 0.000 2.725 346 F HA 0.556 5.074 4.527 -0.015 0.000 0.309 346 F C -1.537 174.065 175.800 -0.330 0.000 1.132 346 F CA -1.198 56.517 58.000 -0.475 0.000 0.957 346 F CB 0.743 39.312 39.000 -0.718 0.000 1.286 346 F HN 0.324 nan 8.300 nan 0.000 0.440 347 I N 2.661 123.230 120.570 -0.001 0.000 2.287 347 I HA 0.192 4.353 4.170 -0.015 0.000 0.290 347 I C 1.280 177.489 176.117 0.153 0.000 1.069 347 I CA -0.244 61.071 61.300 0.025 0.000 1.237 347 I CB 1.528 39.526 38.000 -0.002 0.000 1.418 347 I HN 0.959 nan 8.210 nan 0.000 0.481 348 T N 4.225 118.892 114.554 0.188 0.000 2.592 348 T HA -0.212 4.129 4.350 -0.015 0.000 0.267 348 T C 1.160 176.019 174.700 0.265 0.000 1.060 348 T CA 1.330 63.613 62.100 0.305 0.000 1.167 348 T CB -0.298 68.742 68.868 0.287 0.000 0.863 348 T HN 0.504 nan 8.240 nan 0.000 0.431 349 L N 1.130 122.424 121.223 0.120 0.000 2.783 349 L HA 0.491 4.822 4.340 -0.015 0.000 0.236 349 L C 2.727 179.753 176.870 0.260 0.000 1.225 349 L CA 0.070 54.964 54.840 0.090 0.000 1.026 349 L CB -0.867 41.031 42.059 -0.269 0.000 1.314 349 L HN 0.370 nan 8.230 nan 0.000 0.489 350 A N 1.214 124.175 122.820 0.235 0.000 1.873 350 A HA -0.170 4.141 4.320 -0.015 0.000 0.218 350 A C 2.377 180.092 177.584 0.217 0.000 1.193 350 A CA 2.076 54.240 52.037 0.213 0.000 0.629 350 A CB -0.933 18.152 19.000 0.142 0.000 0.826 350 A HN 0.472 nan 8.150 nan 0.000 0.447 351 G N -1.518 107.404 108.800 0.204 0.000 2.450 351 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.220 351 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.220 351 G C 1.461 176.474 174.900 0.188 0.000 1.130 351 G CA 1.187 46.392 45.100 0.175 0.000 0.760 351 G HN 0.562 nan 8.290 nan 0.000 0.557 352 F N 0.896 120.881 119.950 0.059 0.000 2.113 352 F HA -0.050 4.469 4.527 -0.013 0.000 0.297 352 F C 2.707 178.477 175.800 -0.050 0.000 1.103 352 F CA 1.837 59.836 58.000 -0.001 0.000 1.248 352 F CB -0.155 38.813 39.000 -0.053 0.000 0.999 352 F HN 0.173 nan 8.300 nan 0.000 0.475 353 H N -0.025 119.150 119.070 0.175 0.000 2.395 353 H HA 0.048 4.596 4.556 -0.014 0.000 0.299 353 H C 2.399 177.740 175.328 0.020 0.000 1.070 353 H CA 1.187 57.261 56.048 0.044 0.000 1.356 353 H CB -0.813 29.022 29.762 0.122 0.000 1.401 353 H HN 0.428 nan 8.280 nan 0.000 0.524 354 A N 1.389 124.306 122.820 0.161 0.000 1.865 354 A HA -0.141 4.170 4.320 -0.015 0.000 0.217 354 A C 2.609 180.235 177.584 0.069 0.000 1.191 354 A CA 1.437 53.543 52.037 0.116 0.000 0.623 354 A CB -0.981 18.075 19.000 0.094 0.000 0.826 354 A HN 0.359 nan 8.150 nan 0.000 0.444 355 L N -0.393 120.840 121.223 0.017 0.000 2.017 355 L HA -0.180 4.151 4.340 -0.015 0.000 0.208 355 L C 2.161 178.993 176.870 -0.064 0.000 1.073 355 L CA 1.882 56.708 54.840 -0.022 0.000 0.745 355 L CB -0.392 41.651 42.059 -0.026 0.000 0.894 355 L HN 0.389 nan 8.230 nan 0.000 0.432 356 N N -1.294 117.303 118.700 -0.172 0.000 2.270 356 N HA -0.208 4.523 4.740 -0.015 0.000 0.181 356 N C 1.729 177.234 175.510 -0.008 0.000 1.016 356 N CA 1.239 54.171 53.050 -0.196 0.000 0.870 356 N CB -0.146 38.007 38.487 -0.556 0.000 0.979 356 N HN 0.424 nan 8.380 nan 0.000 0.431 357 Y N 2.413 122.676 120.300 -0.062 0.000 2.153 357 Y HA -0.114 4.427 4.550 -0.016 0.000 0.289 357 Y C 2.495 178.437 175.900 0.070 0.000 1.127 357 Y CA 1.303 59.414 58.100 0.017 0.000 1.131 357 Y CB -0.547 37.920 38.460 0.012 0.000 0.995 357 Y HN -0.054 nan 8.280 nan 0.000 0.505 358 S N 0.505 116.125 115.700 -0.133 0.000 2.359 358 S HA -0.293 4.168 4.470 -0.015 0.000 0.223 358 S C 1.999 176.491 174.600 -0.179 0.000 1.039 358 S CA 1.843 59.909 58.200 -0.223 0.000 1.042 358 S CB -0.712 62.445 63.200 -0.072 0.000 0.915 358 S HN 0.519 nan 8.310 nan 0.000 0.439 359 M N 1.076 120.626 119.600 -0.083 0.000 2.159 359 M HA 0.034 4.505 4.480 -0.015 0.000 0.263 359 M C 1.699 177.973 176.300 -0.043 0.000 1.063 359 M CA 1.202 56.466 55.300 -0.059 0.000 1.110 359 M CB -0.879 31.703 32.600 -0.030 0.000 1.374 359 M HN 0.323 nan 8.290 nan 0.000 0.411 360 F N 0.355 120.222 119.950 -0.138 0.000 2.084 360 F HA -0.181 4.337 4.527 -0.015 0.000 0.296 360 F C 2.147 177.880 175.800 -0.111 0.000 1.111 360 F CA 2.193 60.139 58.000 -0.090 0.000 1.224 360 F CB -0.776 38.190 39.000 -0.058 0.000 0.991 360 F HN 0.366 nan 8.300 nan 0.000 0.471 361 N N 0.841 119.485 118.700 -0.094 0.000 2.061 361 N HA -0.256 4.475 4.740 -0.015 0.000 0.193 361 N C 1.991 177.402 175.510 -0.164 0.000 1.030 361 N CA 2.016 54.941 53.050 -0.209 0.000 0.856 361 N CB -0.589 37.554 38.487 -0.574 0.000 1.023 361 N HN 0.545 nan 8.380 nan 0.000 0.424 362 L N -0.453 120.672 121.223 -0.163 0.000 1.994 362 L HA -0.092 4.239 4.340 -0.015 0.000 0.208 362 L C 2.131 178.970 176.870 -0.051 0.000 1.071 362 L CA 1.636 56.425 54.840 -0.085 0.000 0.745 362 L CB -0.589 41.420 42.059 -0.083 0.000 0.892 362 L HN 0.320 nan 8.230 nan 0.000 0.431 363 A N -1.527 121.222 122.820 -0.119 0.000 1.969 363 A HA -0.276 4.035 4.320 -0.015 0.000 0.218 363 A C 2.208 179.731 177.584 -0.103 0.000 1.169 363 A CA 1.467 53.451 52.037 -0.088 0.000 0.635 363 A CB -0.930 17.988 19.000 -0.137 0.000 0.810 363 A HN 0.641 nan 8.150 nan 0.000 0.445 364 H N -0.230 118.624 119.070 -0.360 0.000 2.357 364 H HA -0.093 4.454 4.556 -0.015 0.000 0.301 364 H C 2.278 177.519 175.328 -0.145 0.000 1.082 364 H CA 1.738 57.575 56.048 -0.352 0.000 1.342 364 H CB -0.289 29.148 29.762 -0.543 0.000 1.389 364 H HN 0.427 nan 8.280 nan 0.000 0.511 365 G N -0.307 108.510 108.800 0.028 0.000 2.434 365 G HA2 -0.321 3.630 3.960 -0.015 0.000 0.214 365 G HA3 -0.321 3.630 3.960 -0.015 0.000 0.214 365 G C 1.675 176.587 174.900 0.020 0.000 1.202 365 G CA 0.688 45.808 45.100 0.033 0.000 0.788 365 G HN 0.497 nan 8.290 nan 0.000 0.539 366 Y N 2.209 122.467 120.300 -0.070 0.000 2.193 366 Y HA -0.155 4.386 4.550 -0.015 0.000 0.285 366 Y C 2.913 178.758 175.900 -0.092 0.000 1.166 366 Y CA 1.428 59.492 58.100 -0.061 0.000 1.181 366 Y CB -0.304 38.124 38.460 -0.053 0.000 0.976 366 Y HN 0.261 nan 8.280 nan 0.000 0.520 367 A N 0.233 123.015 122.820 -0.065 0.000 1.877 367 A HA -0.195 4.116 4.320 -0.015 0.000 0.216 367 A C 2.395 179.857 177.584 -0.203 0.000 1.186 367 A CA 2.772 54.711 52.037 -0.164 0.000 0.620 367 A CB -1.192 17.690 19.000 -0.197 0.000 0.822 367 A HN 0.485 nan 8.150 nan 0.000 0.443 368 R N -0.990 119.396 120.500 -0.192 0.000 2.112 368 R HA 0.106 4.437 4.340 -0.015 0.000 0.216 368 R C 2.030 178.258 176.300 -0.119 0.000 1.080 368 R CA 2.009 58.017 56.100 -0.154 0.000 0.996 368 R CB -1.309 28.902 30.300 -0.149 0.000 0.902 368 R HN 0.932 nan 8.270 nan 0.000 0.449 369 T N -3.308 111.179 114.554 -0.110 0.000 3.111 369 T HA 0.272 4.613 4.350 -0.015 0.000 0.284 369 T C 0.651 175.289 174.700 -0.104 0.000 0.983 369 T CA 0.471 62.523 62.100 -0.080 0.000 0.900 369 T CB 0.267 69.116 68.868 -0.030 0.000 1.132 369 T HN 0.474 nan 8.240 nan 0.000 0.531 370 Q N 0.780 120.449 119.800 -0.217 0.000 1.922 370 Q HA -0.266 4.065 4.340 -0.015 0.000 0.422 370 Q C 1.327 177.293 176.000 -0.056 0.000 0.813 370 Q CA 1.985 57.578 55.803 -0.351 0.000 0.816 370 Q CB -1.323 27.214 28.738 -0.335 0.000 3.720 370 Q HN 0.291 nan 8.270 nan 0.000 0.796 371 M N 0.276 119.875 119.600 -0.000 0.000 2.260 371 M HA -0.126 4.345 4.480 -0.015 0.000 0.261 371 M C 1.943 178.350 176.300 0.178 0.000 1.066 371 M CA 2.302 57.690 55.300 0.146 0.000 1.082 371 M CB -1.476 31.184 32.600 0.099 0.000 1.388 371 M HN 0.640 nan 8.290 nan 0.000 0.419 372 S N 0.039 115.796 115.700 0.095 0.000 2.447 372 S HA 0.037 4.498 4.470 -0.015 0.000 0.233 372 S C 2.079 176.724 174.600 0.076 0.000 1.006 372 S CA 0.862 59.107 58.200 0.075 0.000 0.957 372 S CB -0.580 62.642 63.200 0.037 0.000 0.773 372 S HN 0.477 nan 8.310 nan 0.000 0.507 373 A N 1.342 124.227 122.820 0.107 0.000 1.930 373 A HA 0.112 4.423 4.320 -0.015 0.000 0.217 373 A C 1.868 179.516 177.584 0.108 0.000 1.175 373 A CA 1.144 53.241 52.037 0.100 0.000 0.627 373 A CB -0.904 18.174 19.000 0.130 0.000 0.815 373 A HN 0.524 nan 8.150 nan 0.000 0.443 374 F N 0.559 120.541 119.950 0.053 0.000 2.234 374 F HA -0.087 4.431 4.527 -0.016 0.000 0.299 374 F C 2.123 177.906 175.800 -0.027 0.000 1.087 374 F CA 1.494 59.494 58.000 -0.000 0.000 1.340 374 F CB -0.125 38.885 39.000 0.017 0.000 1.031 374 F HN 0.021 nan 8.300 nan 0.000 0.500 375 V N 0.486 120.392 119.914 -0.013 0.000 2.343 375 V HA -0.254 3.857 4.120 -0.015 0.000 0.247 375 V C 2.428 178.414 176.094 -0.181 0.000 1.051 375 V CA 2.028 64.269 62.300 -0.099 0.000 1.036 375 V CB -0.655 31.188 31.823 0.034 0.000 0.654 375 V HN 0.262 nan 8.190 nan 0.000 0.451 376 E N -0.116 120.013 120.200 -0.118 0.000 2.097 376 E HA -0.264 4.077 4.350 -0.015 0.000 0.196 376 E C 2.129 178.610 176.600 -0.198 0.000 1.000 376 E CA 1.507 57.838 56.400 -0.115 0.000 0.804 376 E CB -0.378 29.285 29.700 -0.061 0.000 0.740 376 E HN 0.488 nan 8.360 nan 0.000 0.454 377 L N 1.178 122.224 121.223 -0.296 0.000 2.044 377 L HA -0.143 4.188 4.340 -0.015 0.000 0.205 377 L C 2.476 179.048 176.870 -0.496 0.000 1.075 377 L CA 1.784 56.405 54.840 -0.365 0.000 0.747 377 L CB -0.546 41.280 42.059 -0.388 0.000 0.903 377 L HN 0.056 nan 8.230 nan 0.000 0.435 378 Q N -1.248 118.116 119.800 -0.725 0.000 2.135 378 Q HA -0.233 4.098 4.340 -0.015 0.000 0.204 378 Q C 2.087 177.584 176.000 -0.838 0.000 0.981 378 Q CA 1.616 56.926 55.803 -0.821 0.000 0.856 378 Q CB 0.024 28.293 28.738 -0.780 0.000 0.902 378 Q HN 0.600 nan 8.270 nan 0.000 0.425 379 Q N -0.539 119.001 119.800 -0.433 0.000 2.123 379 Q HA -0.088 4.243 4.340 -0.015 0.000 0.199 379 Q C 2.005 177.920 176.000 -0.142 0.000 0.966 379 Q CA 1.239 56.935 55.803 -0.178 0.000 0.845 379 Q CB -0.303 28.412 28.738 -0.037 0.000 0.907 379 Q HN 0.439 nan 8.270 nan 0.000 0.439 380 A N 1.472 124.181 122.820 -0.186 0.000 1.908 380 A HA -0.227 4.084 4.320 -0.015 0.000 0.218 380 A C 1.998 179.489 177.584 -0.156 0.000 1.181 380 A CA 1.594 53.544 52.037 -0.145 0.000 0.627 380 A CB -0.436 18.468 19.000 -0.160 0.000 0.818 380 A HN 0.395 nan 8.150 nan 0.000 0.445 381 E N -0.843 119.215 120.200 -0.237 0.000 2.051 381 E HA -0.169 4.172 4.350 -0.015 0.000 0.192 381 E C 1.758 178.421 176.600 0.104 0.000 0.991 381 E CA 1.359 57.704 56.400 -0.092 0.000 0.799 381 E CB -0.357 29.290 29.700 -0.088 0.000 0.748 381 E HN 0.796 nan 8.360 nan 0.000 0.449 382 F N 0.957 120.953 119.950 0.076 0.000 2.171 382 F HA -0.201 4.317 4.527 -0.015 0.000 0.300 382 F C 2.582 178.418 175.800 0.060 0.000 1.090 382 F CA 0.280 58.322 58.000 0.070 0.000 1.293 382 F CB -0.220 38.800 39.000 0.034 0.000 1.013 382 F HN 0.069 nan 8.300 nan 0.000 0.486 383 A N 0.342 123.278 122.820 0.193 0.000 1.940 383 A HA -0.123 4.188 4.320 -0.015 0.000 0.219 383 A C 2.256 179.897 177.584 0.096 0.000 1.176 383 A CA 1.652 53.755 52.037 0.109 0.000 0.631 383 A CB -1.038 17.991 19.000 0.047 0.000 0.814 383 A HN 0.320 nan 8.150 nan 0.000 0.446 384 A N -0.654 122.221 122.820 0.091 0.000 2.206 384 A HA 0.406 4.717 4.320 -0.015 0.000 0.211 384 A C 2.223 179.937 177.584 0.217 0.000 1.158 384 A CA 1.294 53.383 52.037 0.087 0.000 0.761 384 A CB -0.688 18.259 19.000 -0.089 0.000 0.801 384 A HN 0.904 nan 8.150 nan 0.000 0.473 385 A N 0.923 123.892 122.820 0.248 0.000 1.883 385 A HA -0.216 4.095 4.320 -0.015 0.000 0.217 385 A C 1.670 179.337 177.584 0.139 0.000 1.186 385 A CA 2.027 54.192 52.037 0.215 0.000 0.624 385 A CB -0.672 18.443 19.000 0.192 0.000 0.822 385 A HN 0.467 nan 8.150 nan 0.000 0.444 386 D N -0.142 120.323 120.400 0.108 0.000 2.116 386 D HA -0.158 4.473 4.640 -0.015 0.000 0.193 386 D C 1.704 178.047 176.300 0.071 0.000 0.998 386 D CA 1.690 55.734 54.000 0.073 0.000 0.836 386 D CB -0.205 40.629 40.800 0.057 0.000 0.951 386 D HN 0.517 nan 8.370 nan 0.000 0.449 387 K N -0.960 119.488 120.400 0.080 0.000 2.525 387 K HA 0.210 4.521 4.320 -0.015 0.000 0.192 387 K C 1.011 177.665 176.600 0.090 0.000 1.029 387 K CA 0.603 56.931 56.287 0.069 0.000 1.029 387 K CB 0.590 33.121 32.500 0.052 0.000 0.814 387 K HN 0.261 nan 8.250 nan 0.000 0.503 388 G N 1.060 109.932 108.800 0.120 0.000 2.205 388 G HA2 -0.222 3.729 3.960 -0.015 0.000 0.180 388 G HA3 -0.222 3.729 3.960 -0.015 0.000 0.180 388 G C -0.417 174.592 174.900 0.182 0.000 1.004 388 G CA -0.759 44.414 45.100 0.122 0.000 0.670 388 G HN 0.239 nan 8.290 nan 0.000 0.496 389 F N 3.825 123.802 119.950 0.045 0.000 2.462 389 F HA 0.501 5.018 4.527 -0.016 0.000 0.360 389 F C 1.655 177.493 175.800 0.062 0.000 1.134 389 F CA 0.609 58.638 58.000 0.049 0.000 1.148 389 F CB 1.050 40.074 39.000 0.039 0.000 1.147 389 F HN 0.102 nan 8.300 nan 0.000 0.550 390 T N 1.754 116.107 114.554 -0.335 0.000 3.044 390 T HA 0.202 4.543 4.350 -0.015 0.000 0.250 390 T C 1.925 176.353 174.700 -0.452 0.000 1.081 390 T CA 0.446 62.376 62.100 -0.282 0.000 1.040 390 T CB -0.045 68.754 68.868 -0.115 0.000 0.962 390 T HN 0.519 nan 8.240 nan 0.000 0.506 391 A N 2.280 124.539 122.820 -0.936 0.000 2.076 391 A HA 0.035 4.346 4.320 -0.015 0.000 0.220 391 A C 2.557 179.938 177.584 -0.339 0.000 1.160 391 A CA 1.653 53.306 52.037 -0.640 0.000 0.653 391 A CB -1.205 17.377 19.000 -0.696 0.000 0.801 391 A HN 0.653 nan 8.150 nan 0.000 0.455 392 V N -1.480 118.221 119.914 -0.355 0.000 2.282 392 V HA -0.238 3.873 4.120 -0.015 0.000 0.249 392 V C 1.180 177.340 176.094 0.110 0.000 1.057 392 V CA 1.908 64.213 62.300 0.008 0.000 1.032 392 V CB -1.081 30.851 31.823 0.182 0.000 0.645 392 V HN 0.496 nan 8.190 nan 0.000 0.447 393 K N 1.711 122.136 120.400 0.042 0.000 2.081 393 K HA 0.083 4.394 4.320 -0.015 0.000 0.230 393 K C 1.328 177.949 176.600 0.034 0.000 1.199 393 K CA 0.571 56.892 56.287 0.058 0.000 1.130 393 K CB -0.294 32.209 32.500 0.003 0.000 1.386 393 K HN 0.907 nan 8.250 nan 0.000 0.280 394 H N -0.503 118.556 119.070 -0.018 0.000 2.389 394 H HA -0.103 4.444 4.556 -0.015 0.000 0.299 394 H C 1.409 176.733 175.328 -0.006 0.000 1.081 394 H CA 0.558 56.595 56.048 -0.019 0.000 1.345 394 H CB 0.222 29.989 29.762 0.008 0.000 1.393 394 H HN 0.306 nan 8.280 nan 0.000 0.520 395 Q N 0.995 120.464 119.800 -0.552 0.000 2.061 395 Q HA -0.162 4.169 4.340 -0.015 0.000 0.204 395 Q C 2.468 178.395 176.000 -0.122 0.000 0.984 395 Q CA 1.571 57.170 55.803 -0.340 0.000 0.846 395 Q CB -0.439 28.097 28.738 -0.337 0.000 0.902 395 Q HN 0.591 nan 8.270 nan 0.000 0.421 396 R N 0.698 121.142 120.500 -0.093 0.000 2.096 396 R HA -0.167 4.163 4.340 -0.015 0.000 0.235 396 R C 1.991 178.271 176.300 -0.034 0.000 1.127 396 R CA 1.447 57.524 56.100 -0.038 0.000 0.968 396 R CB 0.037 30.317 30.300 -0.032 0.000 0.861 396 R HN 0.144 nan 8.270 nan 0.000 0.440 397 E N 0.150 120.320 120.200 -0.051 0.000 2.038 397 E HA -0.166 4.175 4.350 -0.015 0.000 0.195 397 E C 1.755 178.324 176.600 -0.052 0.000 1.000 397 E CA 1.992 58.354 56.400 -0.063 0.000 0.803 397 E CB -0.017 29.646 29.700 -0.061 0.000 0.750 397 E HN 0.328 nan 8.360 nan 0.000 0.448 398 V N -3.216 116.688 119.914 -0.016 0.000 3.510 398 V HA 0.317 4.428 4.120 -0.015 0.000 0.270 398 V C 1.409 177.548 176.094 0.076 0.000 1.201 398 V CA 0.946 63.254 62.300 0.014 0.000 1.166 398 V CB -0.291 31.547 31.823 0.025 0.000 0.825 398 V HN 0.388 nan 8.190 nan 0.000 0.484 399 G N -0.597 108.255 108.800 0.087 0.000 2.184 399 G HA2 -0.268 3.683 3.960 -0.015 0.000 0.206 399 G HA3 -0.268 3.683 3.960 -0.015 0.000 0.206 399 G C 0.610 175.702 174.900 0.321 0.000 0.995 399 G CA 0.436 45.658 45.100 0.203 0.000 0.651 399 G HN 0.445 nan 8.290 nan 0.000 0.511 400 T N 0.694 115.360 114.554 0.188 0.000 2.653 400 T HA -0.114 4.227 4.350 -0.015 0.000 0.268 400 T C 2.516 177.303 174.700 0.145 0.000 1.035 400 T CA 2.537 64.728 62.100 0.151 0.000 1.154 400 T CB -0.617 68.269 68.868 0.032 0.000 0.862 400 T HN 1.061 nan 8.240 nan 0.000 0.441 401 G N -0.453 108.405 108.800 0.096 0.000 2.422 401 G HA2 -0.190 3.761 3.960 -0.015 0.000 0.218 401 G HA3 -0.190 3.761 3.960 -0.015 0.000 0.218 401 G C 1.363 176.302 174.900 0.064 0.000 1.140 401 G CA 0.672 45.810 45.100 0.062 0.000 0.775 401 G HN 0.585 nan 8.290 nan 0.000 0.545 402 Y N 0.600 120.879 120.300 -0.035 0.000 2.163 402 Y HA 0.032 4.574 4.550 -0.015 0.000 0.288 402 Y C 2.245 178.043 175.900 -0.170 0.000 1.136 402 Y CA 1.367 59.384 58.100 -0.138 0.000 1.147 402 Y CB -0.286 38.020 38.460 -0.256 0.000 0.987 402 Y HN 0.156 nan 8.280 nan 0.000 0.509 403 F N 0.546 120.509 119.950 0.022 0.000 2.407 403 F HA -0.138 4.379 4.527 -0.016 0.000 0.299 403 F C 1.893 177.636 175.800 -0.096 0.000 1.097 403 F CA 1.137 59.100 58.000 -0.061 0.000 1.422 403 F CB -0.187 38.850 39.000 0.063 0.000 1.067 403 F HN 0.106 nan 8.300 nan 0.000 0.539 404 D N 0.232 120.679 120.400 0.078 0.000 2.117 404 D HA -0.122 4.509 4.640 -0.015 0.000 0.198 404 D C 2.361 178.635 176.300 -0.043 0.000 0.982 404 D CA 1.284 55.298 54.000 0.023 0.000 0.828 404 D CB -0.556 40.255 40.800 0.019 0.000 0.967 404 D HN 0.197 nan 8.370 nan 0.000 0.464 405 A N 0.518 123.270 122.820 -0.113 0.000 1.972 405 A HA -0.138 4.173 4.320 -0.015 0.000 0.219 405 A C 2.434 179.909 177.584 -0.182 0.000 1.169 405 A CA 1.124 53.069 52.037 -0.154 0.000 0.635 405 A CB -0.626 18.253 19.000 -0.201 0.000 0.810 405 A HN 0.155 nan 8.150 nan 0.000 0.446 406 V N -0.330 119.435 119.914 -0.248 0.000 2.358 406 V HA -0.193 3.918 4.120 -0.015 0.000 0.246 406 V C 2.708 178.772 176.094 -0.049 0.000 1.047 406 V CA 2.377 64.576 62.300 -0.168 0.000 1.035 406 V CB -1.193 30.537 31.823 -0.154 0.000 0.658 406 V HN 0.619 nan 8.190 nan 0.000 0.452 407 T N -0.535 114.011 114.554 -0.014 0.000 2.821 407 T HA -0.224 4.117 4.350 -0.015 0.000 0.267 407 T C 1.898 176.591 174.700 -0.011 0.000 1.046 407 T CA 1.403 63.505 62.100 0.003 0.000 1.139 407 T CB -0.224 68.654 68.868 0.017 0.000 0.871 407 T HN 0.520 nan 8.240 nan 0.000 0.454 408 Q N 0.417 120.203 119.800 -0.024 0.000 2.172 408 Q HA -0.036 4.295 4.340 -0.015 0.000 0.200 408 Q C 2.530 178.516 176.000 -0.024 0.000 0.964 408 Q CA 1.251 57.040 55.803 -0.023 0.000 0.855 408 Q CB -0.245 28.476 28.738 -0.028 0.000 0.918 408 Q HN 0.428 nan 8.270 nan 0.000 0.444 409 T N 0.215 114.748 114.554 -0.035 0.000 2.821 409 T HA -0.088 4.253 4.350 -0.015 0.000 0.267 409 T C 1.966 176.656 174.700 -0.016 0.000 1.046 409 T CA 1.164 63.247 62.100 -0.029 0.000 1.139 409 T CB -0.053 68.790 68.868 -0.040 0.000 0.871 409 T HN 0.053 nan 8.240 nan 0.000 0.454 410 V N 1.266 121.172 119.914 -0.012 0.000 2.346 410 V HA -0.004 4.107 4.120 -0.015 0.000 0.244 410 V C 1.503 177.596 176.094 -0.002 0.000 1.037 410 V CA 1.111 63.409 62.300 -0.003 0.000 1.029 410 V CB -0.294 31.531 31.823 0.003 0.000 0.663 410 V HN 0.435 nan 8.190 nan 0.000 0.454 411 E N 1.440 121.638 120.200 -0.004 0.000 2.325 411 E HA 0.463 4.804 4.350 -0.015 0.000 0.295 411 E C 0.353 176.950 176.600 -0.005 0.000 1.461 411 E CA 0.060 56.458 56.400 -0.003 0.000 1.698 411 E CB -0.029 29.669 29.700 -0.002 0.000 1.496 411 E HN 0.620 nan 8.360 nan 0.000 0.474 412 R N 0.000 120.497 120.500 -0.005 0.000 2.786 412 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 412 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 412 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 412 R HN 0.000 nan 8.270 nan 0.000 0.535