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 2qvp_1_C DATA FIRST_RESID 6 DATA SEQUENCE FQTFVWRSEI FECQSTDIQR FYSLLAIETE RLGLGSKILG QAGHHPLYLL DATA SEQUENCE QSPGQKAGLP NLLISAGFHG EESAGPWGLL HFLSQLDGEL FKRVNLSVLP DATA SEQUENCE LVNPTGFAKG HRFNELGENP NRGFFIENGK AKPGADTSAE GRILLEHAHL DATA SEQUENCE LQVASRDGIL TCHEDVLXTD TYVYTFEPSQ APGRFSHSLR DALGQYFPIA DATA SEQUENCE ADGDVDNCPV RSGVIFNHFD TSFESFLVRS GARVGCCSET PGQQPLDQRI DATA SEQUENCE LANAAAXNTF VNXLAPELS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.797 175.800 -0.006 0.000 0.967 6 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 6 F CB 0.000 nan 39.000 nan 0.000 1.145 7 Q N 2.425 122.238 119.800 0.021 0.000 2.349 7 Q HA 0.341 4.680 4.340 -0.001 0.000 0.287 7 Q C 0.359 176.323 176.000 -0.060 0.000 1.044 7 Q CA 0.916 56.683 55.803 -0.059 0.000 0.918 7 Q CB 0.894 29.570 28.738 -0.103 0.000 1.242 7 Q HN 0.641 nan 8.270 nan 0.000 0.405 8 T N 3.510 117.946 114.554 -0.197 0.000 2.856 8 T HA 0.469 4.819 4.350 -0.001 0.000 0.292 8 T C -1.222 173.208 174.700 -0.450 0.000 0.980 8 T CA -0.318 61.693 62.100 -0.148 0.000 1.091 8 T CB 0.077 68.886 68.868 -0.098 0.000 0.936 8 T HN 0.401 nan 8.240 nan 0.000 0.503 9 F N 3.634 123.430 119.950 -0.256 0.000 2.547 9 F HA 0.620 5.146 4.527 -0.000 0.000 0.316 9 F C -0.479 174.927 175.800 -0.656 0.000 1.121 9 F CA -0.890 56.770 58.000 -0.567 0.000 0.911 9 F CB 2.265 40.857 39.000 -0.680 0.000 1.179 9 F HN 0.265 nan 8.300 nan 0.000 0.443 10 V N 2.628 122.165 119.914 -0.629 0.000 2.623 10 V HA 0.420 4.540 4.120 -0.001 0.000 0.304 10 V C -1.030 174.764 176.094 -0.499 0.000 1.054 10 V CA -1.062 61.000 62.300 -0.398 0.000 0.882 10 V CB 1.940 33.631 31.823 -0.221 0.000 1.002 10 V HN 0.705 nan 8.190 nan 0.000 0.424 11 W N 2.318 123.603 121.300 -0.026 0.000 2.736 11 W HA 0.703 5.362 4.660 -0.000 0.000 0.355 11 W C -0.104 176.368 176.519 -0.079 0.000 1.102 11 W CA -0.962 56.362 57.345 -0.036 0.000 1.164 11 W CB 2.331 31.774 29.460 -0.029 0.000 1.422 11 W HN 0.478 nan 8.180 nan 0.000 0.572 12 R N 1.102 121.704 120.500 0.169 0.000 2.346 12 R HA 0.369 4.708 4.340 -0.001 0.000 0.311 12 R C -0.588 175.717 176.300 0.008 0.000 0.983 12 R CA -0.039 56.089 56.100 0.045 0.000 0.880 12 R CB 1.445 31.764 30.300 0.032 0.000 1.100 12 R HN 0.292 nan 8.270 nan 0.000 0.453 13 S N 2.536 118.188 115.700 -0.080 0.000 2.437 13 S HA 0.247 4.716 4.470 -0.001 0.000 0.305 13 S C 0.102 174.657 174.600 -0.076 0.000 1.109 13 S CA -0.650 57.489 58.200 -0.102 0.000 1.099 13 S CB 1.026 64.115 63.200 -0.184 0.000 1.004 13 S HN 0.723 nan 8.310 nan 0.000 0.475 14 E N 4.087 124.244 120.200 -0.072 0.000 2.340 14 E HA 0.096 4.446 4.350 -0.001 0.000 0.194 14 E C 1.578 178.108 176.600 -0.116 0.000 0.996 14 E CA 0.439 56.798 56.400 -0.068 0.000 0.869 14 E CB 0.001 29.673 29.700 -0.048 0.000 0.835 14 E HN 0.760 nan 8.360 nan 0.000 0.493 15 I N -0.029 120.421 120.570 -0.199 0.000 2.226 15 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 15 I C 1.380 177.205 176.117 -0.487 0.000 1.100 15 I CA 1.252 62.321 61.300 -0.385 0.000 1.374 15 I CB -0.097 37.544 38.000 -0.597 0.000 1.057 15 I HN -0.024 nan 8.210 nan 0.000 0.413 16 F N 0.318 120.219 119.950 -0.081 0.000 2.678 16 F HA 0.179 4.705 4.527 -0.001 0.000 0.305 16 F C 0.664 176.415 175.800 -0.082 0.000 1.090 16 F CA -0.440 57.516 58.000 -0.073 0.000 1.272 16 F CB -0.315 38.562 39.000 -0.205 0.000 1.060 16 F HN -0.018 nan 8.300 nan 0.000 0.576 17 E N 0.534 120.753 120.200 0.032 0.000 2.228 17 E HA -0.252 4.097 4.350 -0.001 0.000 0.213 17 E C -0.296 176.316 176.600 0.019 0.000 1.282 17 E CA 0.545 56.956 56.400 0.018 0.000 0.707 17 E CB -1.923 27.797 29.700 0.033 0.000 1.150 17 E HN 0.512 nan 8.360 nan 0.000 0.362 18 C N -2.791 116.490 119.300 -0.032 0.000 3.259 18 C HA 0.524 4.984 4.460 -0.001 0.000 0.344 18 C C -0.724 174.202 174.990 -0.107 0.000 1.401 18 C CA -1.308 57.686 59.018 -0.041 0.000 1.219 18 C CB 1.449 29.187 27.740 -0.004 0.000 1.521 18 C HN 0.192 nan 8.230 nan 0.000 0.455 19 Q N 1.194 120.957 119.800 -0.063 0.000 2.306 19 Q HA 0.430 4.770 4.340 -0.001 0.000 0.241 19 Q C 1.430 177.370 176.000 -0.101 0.000 0.948 19 Q CA 0.765 56.530 55.803 -0.064 0.000 0.886 19 Q CB 1.458 30.177 28.738 -0.031 0.000 1.227 19 Q HN 0.986 nan 8.270 nan 0.000 0.457 20 S N -0.498 115.156 115.700 -0.076 0.000 2.469 20 S HA -0.164 4.305 4.470 -0.001 0.000 0.238 20 S C 1.298 175.875 174.600 -0.038 0.000 0.998 20 S CA 1.429 59.620 58.200 -0.015 0.000 0.957 20 S CB -0.463 62.844 63.200 0.178 0.000 0.764 20 S HN 0.754 nan 8.310 nan 0.000 0.514 21 T N -1.887 112.586 114.554 -0.136 0.000 3.107 21 T HA 0.158 4.507 4.350 -0.001 0.000 0.249 21 T C 0.366 175.001 174.700 -0.110 0.000 1.096 21 T CA 0.001 61.926 62.100 -0.292 0.000 1.012 21 T CB -0.294 68.462 68.868 -0.188 0.000 0.977 21 T HN 0.196 nan 8.240 nan 0.000 0.527 22 D N 1.585 122.055 120.400 0.117 0.000 2.545 22 D HA 0.143 4.782 4.640 -0.001 0.000 0.227 22 D C 0.989 177.496 176.300 0.346 0.000 1.150 22 D CA -0.440 53.697 54.000 0.230 0.000 1.046 22 D CB -0.469 40.483 40.800 0.253 0.000 1.098 22 D HN 0.381 nan 8.370 nan 0.000 0.502 23 I N 1.850 122.546 120.570 0.210 0.000 2.394 23 I HA -0.253 3.916 4.170 -0.001 0.000 0.251 23 I C 2.122 178.365 176.117 0.211 0.000 1.136 23 I CA 0.943 62.349 61.300 0.177 0.000 1.425 23 I CB 0.207 38.217 38.000 0.017 0.000 1.079 23 I HN 0.362 nan 8.210 nan 0.000 0.425 24 Q N 0.717 120.671 119.800 0.257 0.000 2.084 24 Q HA -0.293 4.047 4.340 -0.001 0.000 0.202 24 Q C 2.379 178.533 176.000 0.257 0.000 0.978 24 Q CA 1.790 57.761 55.803 0.281 0.000 0.844 24 Q CB -0.120 28.750 28.738 0.220 0.000 0.898 24 Q HN 0.422 nan 8.270 nan 0.000 0.426 25 R N -0.652 120.009 120.500 0.269 0.000 2.092 25 R HA -0.143 4.196 4.340 -0.001 0.000 0.231 25 R C 2.088 178.536 176.300 0.246 0.000 1.119 25 R CA 1.249 57.515 56.100 0.277 0.000 0.970 25 R CB -0.390 30.111 30.300 0.335 0.000 0.864 25 R HN 0.326 nan 8.270 nan 0.000 0.440 26 F N 0.353 120.319 119.950 0.026 0.000 2.069 26 F HA -0.258 4.269 4.527 -0.001 0.000 0.298 26 F C 1.469 177.125 175.800 -0.241 0.000 1.113 26 F CA 1.637 59.387 58.000 -0.416 0.000 1.214 26 F CB -0.513 37.970 39.000 -0.861 0.000 0.978 26 F HN 0.004 nan 8.300 nan 0.000 0.474 27 Y N -0.098 120.138 120.300 -0.106 0.000 2.224 27 Y HA -0.187 4.362 4.550 -0.001 0.000 0.289 27 Y C 3.084 178.891 175.900 -0.155 0.000 1.146 27 Y CA 1.467 59.479 58.100 -0.147 0.000 1.182 27 Y CB -1.433 37.078 38.460 0.084 0.000 0.983 27 Y HN 0.207 nan 8.280 nan 0.000 0.524 28 S N -0.275 115.483 115.700 0.097 0.000 2.356 28 S HA -0.144 4.325 4.470 -0.001 0.000 0.223 28 S C 2.071 176.666 174.600 -0.009 0.000 1.032 28 S CA 1.174 59.406 58.200 0.054 0.000 1.005 28 S CB -0.473 62.784 63.200 0.095 0.000 0.867 28 S HN 0.416 nan 8.310 nan 0.000 0.449 29 L N 0.657 121.857 121.223 -0.038 0.000 2.056 29 L HA -0.031 4.308 4.340 -0.001 0.000 0.207 29 L C 2.470 179.250 176.870 -0.151 0.000 1.078 29 L CA 0.807 55.620 54.840 -0.045 0.000 0.749 29 L CB -0.508 41.568 42.059 0.028 0.000 0.901 29 L HN 0.352 nan 8.230 nan 0.000 0.433 30 L N 0.343 121.357 121.223 -0.348 0.000 2.083 30 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 30 L C 2.629 179.361 176.870 -0.229 0.000 1.083 30 L CA 1.976 56.585 54.840 -0.385 0.000 0.752 30 L CB -0.664 41.001 42.059 -0.655 0.000 0.899 30 L HN 0.151 nan 8.230 nan 0.000 0.433 31 A N -0.343 122.371 122.820 -0.176 0.000 1.902 31 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 31 A C 2.269 179.798 177.584 -0.092 0.000 1.181 31 A CA 2.085 54.041 52.037 -0.136 0.000 0.623 31 A CB -0.855 18.092 19.000 -0.088 0.000 0.818 31 A HN 0.512 nan 8.150 nan 0.000 0.443 32 I N -0.266 120.266 120.570 -0.063 0.000 2.179 32 I HA -0.225 3.945 4.170 -0.001 0.000 0.242 32 I C 2.374 178.469 176.117 -0.038 0.000 1.088 32 I CA 1.326 62.606 61.300 -0.033 0.000 1.357 32 I CB -0.348 37.649 38.000 -0.005 0.000 1.051 32 I HN 0.280 nan 8.210 nan 0.000 0.409 33 E N 0.332 120.502 120.200 -0.050 0.000 2.106 33 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 33 E C 2.225 178.797 176.600 -0.045 0.000 0.984 33 E CA 1.406 57.781 56.400 -0.041 0.000 0.806 33 E CB -0.629 29.046 29.700 -0.042 0.000 0.750 33 E HN 0.442 nan 8.360 nan 0.000 0.458 34 T N 1.382 115.886 114.554 -0.083 0.000 2.708 34 T HA -0.178 4.171 4.350 -0.001 0.000 0.266 34 T C 1.840 176.502 174.700 -0.063 0.000 1.037 34 T CA 1.595 63.639 62.100 -0.094 0.000 1.146 34 T CB -0.120 68.649 68.868 -0.165 0.000 0.865 34 T HN 0.311 nan 8.240 nan 0.000 0.435 35 E N 0.907 121.072 120.200 -0.058 0.000 2.051 35 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 35 E C 2.451 179.041 176.600 -0.016 0.000 0.991 35 E CA 1.046 57.424 56.400 -0.037 0.000 0.799 35 E CB -0.072 29.608 29.700 -0.034 0.000 0.748 35 E HN 0.322 nan 8.360 nan 0.000 0.449 36 R N 0.153 120.645 120.500 -0.012 0.000 2.073 36 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 36 R C 2.400 178.712 176.300 0.021 0.000 1.134 36 R CA 1.413 57.513 56.100 -0.001 0.000 0.952 36 R CB -0.170 30.126 30.300 -0.007 0.000 0.850 36 R HN 0.250 nan 8.270 nan 0.000 0.433 37 L N -0.427 120.822 121.223 0.043 0.000 2.554 37 L HA 0.179 4.518 4.340 -0.001 0.000 0.226 37 L C 1.083 178.024 176.870 0.119 0.000 1.137 37 L CA 0.512 55.430 54.840 0.130 0.000 0.863 37 L CB 0.226 42.410 42.059 0.210 0.000 0.985 37 L HN 0.611 nan 8.230 nan 0.000 0.451 38 G N 0.872 109.693 108.800 0.034 0.000 2.176 38 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.252 38 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.252 38 G C 0.189 175.062 174.900 -0.046 0.000 1.024 38 G CA -0.222 44.879 45.100 0.001 0.000 0.755 38 G HN 0.238 nan 8.290 nan 0.000 0.507 39 L N 0.604 121.787 121.223 -0.068 0.000 2.416 39 L HA 0.477 4.816 4.340 -0.001 0.000 0.272 39 L C 1.528 178.334 176.870 -0.108 0.000 1.161 39 L CA 0.041 54.807 54.840 -0.122 0.000 0.845 39 L CB 0.439 42.428 42.059 -0.118 0.000 1.119 39 L HN 0.245 nan 8.230 nan 0.000 0.464 40 G N 1.544 110.279 108.800 -0.108 0.000 2.441 40 G HA2 0.251 4.210 3.960 -0.001 0.000 0.243 40 G HA3 0.251 4.210 3.960 -0.001 0.000 0.243 40 G C -0.316 174.534 174.900 -0.085 0.000 1.281 40 G CA -0.188 44.864 45.100 -0.081 0.000 0.854 40 G HN 0.515 nan 8.290 nan 0.000 0.560 41 S N 0.458 116.115 115.700 -0.071 0.000 2.552 41 S HA 0.534 5.003 4.470 -0.001 0.000 0.314 41 S C -0.383 174.228 174.600 0.018 0.000 1.099 41 S CA -0.848 57.310 58.200 -0.069 0.000 1.070 41 S CB 1.007 64.115 63.200 -0.154 0.000 0.998 41 S HN 0.664 nan 8.310 nan 0.000 0.474 42 K N 4.919 125.357 120.400 0.063 0.000 2.292 42 K HA 0.566 4.886 4.320 -0.001 0.000 0.257 42 K C -1.166 175.495 176.600 0.102 0.000 0.940 42 K CA -0.675 55.642 56.287 0.052 0.000 0.811 42 K CB 0.970 33.461 32.500 -0.016 0.000 1.120 42 K HN 0.641 nan 8.250 nan 0.000 0.428 43 I N 6.955 127.549 120.570 0.040 0.000 2.291 43 I HA 0.065 4.235 4.170 -0.001 0.000 0.292 43 I C 0.971 177.013 176.117 -0.125 0.000 1.064 43 I CA -0.301 60.952 61.300 -0.079 0.000 1.269 43 I CB 0.856 38.785 38.000 -0.117 0.000 1.418 43 I HN 0.670 nan 8.210 nan 0.000 0.485 44 L N 5.751 126.865 121.223 -0.182 0.000 2.156 44 L HA 0.187 4.527 4.340 -0.001 0.000 0.208 44 L C 1.166 178.007 176.870 -0.048 0.000 1.095 44 L CA 0.431 55.106 54.840 -0.274 0.000 0.770 44 L CB -0.413 41.461 42.059 -0.309 0.000 0.914 44 L HN 0.796 nan 8.230 nan 0.000 0.439 45 G N -1.688 107.069 108.800 -0.072 0.000 2.430 45 G HA2 0.338 4.297 3.960 -0.001 0.000 0.300 45 G HA3 0.338 4.297 3.960 -0.001 0.000 0.300 45 G C -1.896 172.949 174.900 -0.091 0.000 1.330 45 G CA -0.599 44.480 45.100 -0.035 0.000 0.813 45 G HN -0.188 nan 8.290 nan 0.000 0.487 46 Q N -0.750 119.007 119.800 -0.071 0.000 2.377 46 Q HA 0.705 5.044 4.340 -0.001 0.000 0.271 46 Q C -0.817 175.137 176.000 -0.076 0.000 1.077 46 Q CA -0.870 54.883 55.803 -0.085 0.000 0.820 46 Q CB 2.517 31.211 28.738 -0.073 0.000 1.347 46 Q HN 1.120 nan 8.270 nan 0.000 0.444 47 A N 0.225 123.011 122.820 -0.057 0.000 2.375 47 A HA 0.617 4.936 4.320 -0.001 0.000 0.291 47 A C 0.525 178.093 177.584 -0.028 0.000 1.160 47 A CA -0.017 51.998 52.037 -0.038 0.000 0.747 47 A CB 0.546 19.546 19.000 -0.001 0.000 1.170 47 A HN 0.858 nan 8.150 nan 0.000 0.458 48 G N 2.907 111.621 108.800 -0.144 0.000 2.341 48 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.292 48 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.292 48 G C 0.494 175.209 174.900 -0.308 0.000 1.021 48 G CA 0.781 45.761 45.100 -0.200 0.000 0.905 48 G HN 1.972 nan 8.290 nan 0.000 0.508 49 H N -1.890 117.083 119.070 -0.162 0.000 2.899 49 H HA -0.146 4.410 4.556 -0.001 0.000 0.282 49 H C 0.397 175.527 175.328 -0.331 0.000 1.198 49 H CA 1.701 57.611 56.048 -0.229 0.000 1.140 49 H CB -1.956 27.675 29.762 -0.218 0.000 1.317 49 H HN 0.849 nan 8.280 nan 0.000 0.375 50 H N 0.079 119.164 119.070 0.026 0.000 2.538 50 H HA 0.273 4.828 4.556 -0.001 0.000 0.353 50 H C -2.221 173.030 175.328 -0.129 0.000 1.109 50 H CA -1.847 54.201 56.048 0.001 0.000 1.192 50 H CB 2.283 32.139 29.762 0.156 0.000 1.555 50 H HN 0.056 nan 8.280 nan 0.000 0.518 51 P HA 0.080 nan 4.420 nan 0.000 0.275 51 P C -0.356 176.698 177.300 -0.411 0.000 1.227 51 P CA -0.607 62.215 63.100 -0.464 0.000 0.781 51 P CB 1.208 32.307 31.700 -1.002 0.000 0.906 52 L N 4.418 125.440 121.223 -0.335 0.000 2.259 52 L HA 0.302 4.642 4.340 -0.001 0.000 0.288 52 L C -0.019 176.699 176.870 -0.253 0.000 1.051 52 L CA -0.275 54.429 54.840 -0.227 0.000 0.824 52 L CB -0.441 41.523 42.059 -0.159 0.000 1.206 52 L HN 0.272 nan 8.230 nan 0.000 0.429 53 Y N 3.597 123.871 120.300 -0.044 0.000 2.352 53 Y HA 0.550 5.100 4.550 -0.001 0.000 0.326 53 Y C -0.116 175.741 175.900 -0.071 0.000 1.166 53 Y CA -0.808 57.259 58.100 -0.055 0.000 1.182 53 Y CB 1.589 40.036 38.460 -0.022 0.000 1.216 53 Y HN 0.318 nan 8.280 nan 0.000 0.474 54 L N 4.569 125.868 121.223 0.125 0.000 2.316 54 L HA 0.539 4.878 4.340 -0.001 0.000 0.280 54 L C -1.521 175.368 176.870 0.031 0.000 1.006 54 L CA -0.449 54.418 54.840 0.046 0.000 0.836 54 L CB 0.435 42.494 42.059 0.000 0.000 1.221 54 L HN 0.506 nan 8.230 nan 0.000 0.418 55 L N 5.018 126.244 121.223 0.005 0.000 2.307 55 L HA 0.590 4.929 4.340 -0.001 0.000 0.282 55 L C -0.223 176.618 176.870 -0.048 0.000 1.051 55 L CA -0.465 54.346 54.840 -0.048 0.000 0.804 55 L CB 1.379 43.395 42.059 -0.071 0.000 1.197 55 L HN 0.584 nan 8.230 nan 0.000 0.431 56 Q N 1.395 121.142 119.800 -0.088 0.000 2.331 56 Q HA 0.329 4.668 4.340 -0.001 0.000 0.272 56 Q C -0.737 175.127 176.000 -0.226 0.000 1.062 56 Q CA -0.727 55.005 55.803 -0.119 0.000 0.806 56 Q CB 2.765 31.455 28.738 -0.079 0.000 1.312 56 Q HN 0.788 nan 8.270 nan 0.000 0.431 57 S N 2.072 117.547 115.700 -0.374 0.000 2.563 57 S HA 0.252 4.721 4.470 -0.001 0.000 0.284 57 S C -2.066 172.293 174.600 -0.401 0.000 1.331 57 S CA -0.835 56.934 58.200 -0.719 0.000 1.047 57 S CB -0.002 62.473 63.200 -1.208 0.000 0.859 57 S HN 0.355 nan 8.310 nan 0.000 0.514 58 P HA 0.331 nan 4.420 nan 0.000 0.276 58 P C 0.663 177.914 177.300 -0.082 0.000 1.244 58 P CA 0.378 63.394 63.100 -0.141 0.000 0.801 58 P CB 0.245 31.904 31.700 -0.068 0.000 1.006 59 G N 0.926 109.702 108.800 -0.040 0.000 2.338 59 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.296 59 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.296 59 G C 0.013 174.908 174.900 -0.009 0.000 1.040 59 G CA -0.151 44.943 45.100 -0.010 0.000 1.004 59 G HN 0.643 nan 8.290 nan 0.000 0.509 60 Q N -0.258 119.527 119.800 -0.027 0.000 2.337 60 Q HA 0.363 4.702 4.340 -0.001 0.000 0.270 60 Q C 0.196 176.196 176.000 -0.001 0.000 1.002 60 Q CA 0.224 56.016 55.803 -0.018 0.000 0.888 60 Q CB 0.738 29.457 28.738 -0.031 0.000 1.222 60 Q HN 0.196 nan 8.270 nan 0.000 0.400 61 K N 0.936 121.341 120.400 0.008 0.000 2.324 61 K HA 0.343 4.663 4.320 -0.001 0.000 0.253 61 K C 0.217 176.822 176.600 0.008 0.000 0.932 61 K CA -0.413 55.880 56.287 0.011 0.000 0.799 61 K CB 1.789 34.299 32.500 0.017 0.000 1.154 61 K HN 0.648 nan 8.250 nan 0.000 0.425 62 A N 2.228 125.052 122.820 0.007 0.000 1.948 62 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 62 A C 1.779 179.365 177.584 0.004 0.000 1.177 62 A CA 2.422 54.462 52.037 0.005 0.000 0.636 62 A CB -0.792 18.211 19.000 0.006 0.000 0.815 62 A HN 0.801 nan 8.150 nan 0.000 0.449 63 G N -1.293 107.510 108.800 0.006 0.000 2.744 63 G HA2 0.317 4.276 3.960 -0.001 0.000 0.211 63 G HA3 0.317 4.276 3.960 -0.001 0.000 0.211 63 G C 0.527 175.431 174.900 0.006 0.000 1.143 63 G CA -0.055 45.048 45.100 0.005 0.000 0.788 63 G HN 0.405 nan 8.290 nan 0.000 0.534 64 L N 1.361 122.590 121.223 0.010 0.000 2.360 64 L HA 0.365 4.705 4.340 -0.001 0.000 0.271 64 L C -1.887 174.988 176.870 0.008 0.000 1.057 64 L CA -2.293 52.556 54.840 0.015 0.000 0.803 64 L CB 1.629 43.705 42.059 0.029 0.000 1.207 64 L HN -0.105 nan 8.230 nan 0.000 0.445 65 P HA 0.044 nan 4.420 nan 0.000 0.269 65 P C -1.307 175.996 177.300 0.006 0.000 1.209 65 P CA -0.317 62.778 63.100 -0.007 0.000 0.776 65 P CB 0.551 32.238 31.700 -0.023 0.000 0.876 66 N N 2.494 121.193 118.700 -0.001 0.000 2.457 66 N HA 0.380 5.119 4.740 -0.001 0.000 0.250 66 N C -0.445 175.084 175.510 0.032 0.000 0.982 66 N CA -0.222 52.835 53.050 0.012 0.000 0.941 66 N CB 0.502 38.983 38.487 -0.009 0.000 1.120 66 N HN 0.340 nan 8.380 nan 0.000 0.505 67 L N 1.763 123.034 121.223 0.080 0.000 2.362 67 L HA 0.581 4.920 4.340 -0.001 0.000 0.271 67 L C -0.803 176.191 176.870 0.208 0.000 1.002 67 L CA -1.126 53.816 54.840 0.169 0.000 0.818 67 L CB 1.989 44.153 42.059 0.175 0.000 1.298 67 L HN 0.197 nan 8.230 nan 0.000 0.420 68 L N 4.020 125.388 121.223 0.242 0.000 2.362 68 L HA 0.627 4.967 4.340 -0.001 0.000 0.275 68 L C -0.959 175.994 176.870 0.138 0.000 0.998 68 L CA -0.027 54.917 54.840 0.173 0.000 0.820 68 L CB 1.685 43.823 42.059 0.132 0.000 1.270 68 L HN 0.383 nan 8.230 nan 0.000 0.415 69 I N 4.135 124.759 120.570 0.091 0.000 2.378 69 I HA 0.558 4.728 4.170 -0.001 0.000 0.291 69 I C -0.326 175.819 176.117 0.046 0.000 0.992 69 I CA -0.373 60.914 61.300 -0.022 0.000 1.154 69 I CB 1.919 39.879 38.000 -0.067 0.000 1.315 69 I HN 0.756 nan 8.210 nan 0.000 0.448 70 S N 4.722 120.467 115.700 0.074 0.000 2.542 70 S HA 0.968 5.437 4.470 -0.001 0.000 0.293 70 S C -0.708 173.944 174.600 0.087 0.000 1.089 70 S CA -0.689 57.576 58.200 0.110 0.000 0.961 70 S CB 2.605 65.979 63.200 0.291 0.000 1.062 70 S HN 0.818 nan 8.310 nan 0.000 0.483 71 A N 0.331 123.126 122.820 -0.041 0.000 2.593 71 A HA 0.914 5.233 4.320 -0.001 0.000 0.290 71 A C 0.516 177.934 177.584 -0.277 0.000 1.126 71 A CA -0.357 51.629 52.037 -0.086 0.000 0.695 71 A CB 0.442 19.383 19.000 -0.097 0.000 1.290 71 A HN 2.593 nan 8.150 nan 0.000 0.414 72 G N -0.982 107.664 108.800 -0.257 0.000 2.225 72 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.264 72 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.264 72 G C 0.381 175.064 174.900 -0.361 0.000 1.060 72 G CA 0.787 45.694 45.100 -0.322 0.000 0.833 72 G HN 0.887 nan 8.290 nan 0.000 0.498 73 F N -0.064 119.660 119.950 -0.378 0.000 2.186 73 F HA 0.141 4.668 4.527 -0.001 0.000 0.299 73 F C 1.877 177.463 175.800 -0.356 0.000 1.090 73 F CA 1.469 59.237 58.000 -0.388 0.000 1.307 73 F CB -0.015 38.691 39.000 -0.491 0.000 1.019 73 F HN 0.424 nan 8.300 nan 0.000 0.489 74 H N -1.523 117.572 119.070 0.041 0.000 2.476 74 H HA 0.339 4.895 4.556 -0.001 0.000 0.328 74 H C 1.213 176.552 175.328 0.018 0.000 1.073 74 H CA -0.170 55.898 56.048 0.034 0.000 1.229 74 H CB 1.438 31.197 29.762 -0.006 0.000 1.432 74 H HN 0.095 nan 8.280 nan 0.000 0.477 75 G N 2.096 111.002 108.800 0.176 0.000 2.471 75 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.219 75 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.219 75 G C 1.388 176.356 174.900 0.114 0.000 1.125 75 G CA 0.385 45.562 45.100 0.127 0.000 0.775 75 G HN 0.715 nan 8.290 nan 0.000 0.548 76 E N 1.412 121.688 120.200 0.126 0.000 2.481 76 E HA -0.024 4.326 4.350 -0.001 0.000 0.195 76 E C 0.520 177.218 176.600 0.164 0.000 1.047 76 E CA 0.187 56.687 56.400 0.166 0.000 0.867 76 E CB -0.222 29.536 29.700 0.097 0.000 0.858 76 E HN 0.460 nan 8.360 nan 0.000 0.513 77 E N 1.558 121.814 120.200 0.093 0.000 2.325 77 E HA 0.091 4.441 4.350 -0.001 0.000 0.295 77 E C 0.530 177.158 176.600 0.047 0.000 1.461 77 E CA 0.046 56.458 56.400 0.019 0.000 1.698 77 E CB 0.358 30.064 29.700 0.011 0.000 1.496 77 E HN 0.300 nan 8.360 nan 0.000 0.474 78 S N -0.272 115.496 115.700 0.113 0.000 2.481 78 S HA -0.068 4.401 4.470 -0.001 0.000 0.231 78 S C 2.033 176.808 174.600 0.291 0.000 0.996 78 S CA 0.433 58.789 58.200 0.260 0.000 0.942 78 S CB 0.150 63.504 63.200 0.257 0.000 0.768 78 S HN 0.372 nan 8.310 nan 0.000 0.520 79 A N 1.772 124.644 122.820 0.087 0.000 2.121 79 A HA 0.309 4.628 4.320 -0.001 0.000 0.218 79 A C 2.121 179.774 177.584 0.115 0.000 1.154 79 A CA 1.094 53.194 52.037 0.105 0.000 0.679 79 A CB -1.403 17.562 19.000 -0.058 0.000 0.795 79 A HN 0.578 nan 8.150 nan 0.000 0.458 80 G N 0.700 109.531 108.800 0.051 0.000 2.524 80 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.215 80 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.215 80 G C -0.250 174.655 174.900 0.007 0.000 1.239 80 G CA 1.241 46.348 45.100 0.012 0.000 0.798 80 G HN 0.463 nan 8.290 nan 0.000 0.557 81 P HA -0.130 nan 4.420 nan 0.000 0.214 81 P C 1.293 178.585 177.300 -0.014 0.000 1.163 81 P CA 1.297 64.222 63.100 -0.291 0.000 0.889 81 P CB -0.153 30.909 31.700 -1.063 0.000 0.790 82 W N -0.325 121.041 121.300 0.112 0.000 2.363 82 W HA -0.058 4.602 4.660 -0.001 0.000 0.296 82 W C 2.650 179.348 176.519 0.298 0.000 1.212 82 W CA 1.342 58.789 57.345 0.171 0.000 1.260 82 W CB -1.472 28.080 29.460 0.154 0.000 1.131 82 W HN -0.035 nan 8.180 nan 0.000 0.530 83 G N 0.454 109.510 108.800 0.426 0.000 2.440 83 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.218 83 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.218 83 G C 1.478 176.595 174.900 0.362 0.000 1.154 83 G CA 1.085 46.394 45.100 0.349 0.000 0.767 83 G HN 0.278 nan 8.290 nan 0.000 0.552 84 L N -0.320 121.064 121.223 0.268 0.000 2.056 84 L HA 0.055 4.394 4.340 -0.001 0.000 0.207 84 L C 2.602 179.672 176.870 0.332 0.000 1.078 84 L CA 1.002 56.008 54.840 0.277 0.000 0.749 84 L CB -0.189 41.964 42.059 0.157 0.000 0.901 84 L HN 0.237 nan 8.230 nan 0.000 0.433 85 L N -0.613 120.781 121.223 0.285 0.000 2.017 85 L HA -0.281 4.059 4.340 -0.001 0.000 0.208 85 L C 2.477 179.585 176.870 0.395 0.000 1.073 85 L CA 2.248 57.216 54.840 0.213 0.000 0.745 85 L CB -0.850 41.228 42.059 0.031 0.000 0.894 85 L HN 0.409 nan 8.230 nan 0.000 0.432 86 H N -1.371 118.010 119.070 0.519 0.000 2.319 86 H HA -0.263 4.292 4.556 -0.001 0.000 0.299 86 H C 1.971 177.468 175.328 0.282 0.000 1.092 86 H CA 2.305 58.620 56.048 0.445 0.000 1.302 86 H CB -0.504 29.496 29.762 0.396 0.000 1.373 86 H HN 0.446 nan 8.280 nan 0.000 0.497 87 F N 0.670 120.714 119.950 0.156 0.000 2.065 87 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 87 F C 2.018 177.831 175.800 0.022 0.000 1.112 87 F CA 1.789 59.831 58.000 0.069 0.000 1.212 87 F CB -0.652 38.420 39.000 0.121 0.000 0.975 87 F HN 0.186 nan 8.300 nan 0.000 0.476 88 L N 0.258 121.425 121.223 -0.094 0.000 2.046 88 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 88 L C 2.812 179.578 176.870 -0.173 0.000 1.077 88 L CA 1.525 56.257 54.840 -0.181 0.000 0.747 88 L CB -1.095 40.970 42.059 0.010 0.000 0.896 88 L HN 0.397 nan 8.230 nan 0.000 0.432 89 S N -0.877 114.762 115.700 -0.102 0.000 2.419 89 S HA -0.193 4.277 4.470 -0.001 0.000 0.233 89 S C 1.792 176.287 174.600 -0.174 0.000 1.016 89 S CA 0.842 58.984 58.200 -0.098 0.000 0.974 89 S CB -0.197 62.986 63.200 -0.028 0.000 0.786 89 S HN 0.438 nan 8.310 nan 0.000 0.492 90 Q N 0.568 120.211 119.800 -0.263 0.000 2.392 90 Q HA 0.399 4.739 4.340 -0.001 0.000 0.203 90 Q C 0.338 176.194 176.000 -0.240 0.000 0.917 90 Q CA 0.036 55.696 55.803 -0.238 0.000 0.939 90 Q CB -0.135 28.460 28.738 -0.239 0.000 1.063 90 Q HN 0.576 nan 8.270 nan 0.000 0.516 91 L N 1.402 122.439 121.223 -0.310 0.000 2.397 91 L HA 0.101 4.441 4.340 -0.001 0.000 0.271 91 L C 0.739 177.463 176.870 -0.243 0.000 1.148 91 L CA -0.183 54.462 54.840 -0.325 0.000 0.825 91 L CB 0.541 42.343 42.059 -0.429 0.000 1.117 91 L HN -0.133 nan 8.230 nan 0.000 0.456 92 D N 1.168 121.424 120.400 -0.241 0.000 2.360 92 D HA 0.131 4.770 4.640 -0.001 0.000 0.210 92 D C 1.453 177.615 176.300 -0.229 0.000 1.047 92 D CA 0.943 54.832 54.000 -0.185 0.000 0.854 92 D CB 0.954 41.674 40.800 -0.133 0.000 0.936 92 D HN 0.860 nan 8.370 nan 0.000 0.514 93 G N 1.387 109.931 108.800 -0.426 0.000 2.195 93 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.246 93 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.246 93 G C 1.152 175.799 174.900 -0.421 0.000 0.984 93 G CA 0.621 45.378 45.100 -0.571 0.000 0.633 93 G HN 0.306 nan 8.290 nan 0.000 0.525 94 E N 0.023 120.053 120.200 -0.284 0.000 2.204 94 E HA 0.093 4.442 4.350 -0.001 0.000 0.194 94 E C 2.395 178.890 176.600 -0.174 0.000 0.989 94 E CA 1.316 57.619 56.400 -0.163 0.000 0.824 94 E CB -0.250 29.382 29.700 -0.113 0.000 0.756 94 E HN 0.630 nan 8.360 nan 0.000 0.477 95 L N -0.066 120.972 121.223 -0.309 0.000 2.051 95 L HA -0.190 4.149 4.340 -0.001 0.000 0.214 95 L C 1.572 178.404 176.870 -0.064 0.000 1.076 95 L CA 1.753 56.449 54.840 -0.240 0.000 0.758 95 L CB -0.665 41.169 42.059 -0.374 0.000 0.890 95 L HN 0.140 nan 8.230 nan 0.000 0.433 96 F N -0.158 119.797 119.950 0.008 0.000 2.546 96 F HA -0.043 4.484 4.527 -0.001 0.000 0.298 96 F C 2.160 177.965 175.800 0.009 0.000 1.120 96 F CA 0.525 58.532 58.000 0.012 0.000 1.456 96 F CB -1.103 37.901 39.000 0.006 0.000 1.088 96 F HN 0.163 nan 8.300 nan 0.000 0.572 97 K N 0.530 121.012 120.400 0.136 0.000 2.432 97 K HA -0.021 4.299 4.320 -0.001 0.000 0.196 97 K C 1.618 178.258 176.600 0.066 0.000 1.038 97 K CA 0.633 56.970 56.287 0.082 0.000 0.986 97 K CB 0.004 32.528 32.500 0.041 0.000 0.782 97 K HN 0.358 nan 8.250 nan 0.000 0.485 98 R N -0.451 120.093 120.500 0.074 0.000 2.509 98 R HA 0.227 4.567 4.340 -0.001 0.000 0.297 98 R C -0.241 176.101 176.300 0.070 0.000 0.951 98 R CA -0.225 55.909 56.100 0.056 0.000 1.103 98 R CB 0.862 31.182 30.300 0.034 0.000 1.283 98 R HN -0.073 nan 8.270 nan 0.000 0.534 99 V N 1.225 121.207 119.914 0.114 0.000 3.077 99 V HA 0.343 4.463 4.120 -0.001 0.000 0.299 99 V C -1.926 174.250 176.094 0.137 0.000 1.276 99 V CA -0.978 61.393 62.300 0.118 0.000 0.993 99 V CB 2.559 34.467 31.823 0.142 0.000 1.076 99 V HN 0.259 nan 8.190 nan 0.000 0.434 100 N N 4.816 123.563 118.700 0.080 0.000 2.678 100 N HA 0.374 5.114 4.740 -0.001 0.000 0.231 100 N C -0.809 174.732 175.510 0.051 0.000 1.038 100 N CA -0.168 52.904 53.050 0.036 0.000 0.932 100 N CB 1.221 39.715 38.487 0.012 0.000 1.176 100 N HN 0.534 nan 8.380 nan 0.000 0.511 101 L N 1.581 122.835 121.223 0.053 0.000 2.276 101 L HA 0.409 4.748 4.340 -0.001 0.000 0.286 101 L C -0.104 176.785 176.870 0.032 0.000 1.061 101 L CA 0.077 54.983 54.840 0.110 0.000 0.807 101 L CB 0.839 43.054 42.059 0.260 0.000 1.177 101 L HN 0.228 nan 8.230 nan 0.000 0.429 102 S N 3.339 119.086 115.700 0.078 0.000 2.536 102 S HA 0.854 5.323 4.470 -0.001 0.000 0.298 102 S C -1.053 173.603 174.600 0.093 0.000 1.083 102 S CA -0.635 57.597 58.200 0.054 0.000 0.995 102 S CB 2.067 65.296 63.200 0.049 0.000 1.058 102 S HN 0.395 nan 8.310 nan 0.000 0.488 103 V N 2.833 122.790 119.914 0.071 0.000 2.686 103 V HA 0.437 4.556 4.120 -0.001 0.000 0.306 103 V C -0.995 175.129 176.094 0.049 0.000 1.065 103 V CA -0.607 61.740 62.300 0.078 0.000 0.894 103 V CB 1.710 33.590 31.823 0.096 0.000 1.004 103 V HN 0.757 nan 8.190 nan 0.000 0.424 104 L N 7.026 128.268 121.223 0.031 0.000 2.321 104 L HA 0.364 4.703 4.340 -0.001 0.000 0.272 104 L C -1.407 175.425 176.870 -0.064 0.000 1.050 104 L CA -1.362 53.457 54.840 -0.034 0.000 0.893 104 L CB 1.808 43.802 42.059 -0.109 0.000 1.272 104 L HN 0.483 nan 8.230 nan 0.000 0.435 105 P HA -0.069 nan 4.420 nan 0.000 0.225 105 P C 0.012 177.219 177.300 -0.155 0.000 1.156 105 P CA 0.618 63.717 63.100 -0.001 0.000 0.787 105 P CB 0.684 32.447 31.700 0.106 0.000 0.802 106 L N -0.793 120.288 121.223 -0.237 0.000 2.680 106 L HA 0.202 4.541 4.340 -0.001 0.000 0.260 106 L C 0.488 177.117 176.870 -0.403 0.000 0.975 106 L CA -0.454 54.103 54.840 -0.471 0.000 0.920 106 L CB 1.239 42.893 42.059 -0.675 0.000 1.234 106 L HN -0.421 nan 8.230 nan 0.000 0.429 107 V N 2.663 122.250 119.914 -0.544 0.000 2.725 107 V HA 0.167 4.287 4.120 -0.001 0.000 0.247 107 V C 0.797 176.656 176.094 -0.392 0.000 1.058 107 V CA 1.071 63.008 62.300 -0.606 0.000 1.080 107 V CB -0.259 30.799 31.823 -1.274 0.000 0.713 107 V HN 0.817 nan 8.190 nan 0.000 0.465 108 N N 0.695 119.198 118.700 -0.328 0.000 3.012 108 N HA 0.209 4.949 4.740 -0.001 0.000 0.270 108 N C -1.624 173.819 175.510 -0.111 0.000 1.469 108 N CA -2.155 50.810 53.050 -0.141 0.000 0.928 108 N CB 1.288 39.744 38.487 -0.051 0.000 1.219 108 N HN 0.115 nan 8.380 nan 0.000 0.492 109 P HA -0.131 nan 4.420 nan 0.000 0.218 109 P C 1.186 178.463 177.300 -0.037 0.000 1.149 109 P CA 1.332 64.349 63.100 -0.138 0.000 0.817 109 P CB 0.001 31.660 31.700 -0.068 0.000 0.785 110 T N -2.849 111.752 114.554 0.077 0.000 2.777 110 T HA -0.058 4.292 4.350 -0.001 0.000 0.266 110 T C 2.261 176.966 174.700 0.008 0.000 1.040 110 T CA 1.574 63.747 62.100 0.122 0.000 1.141 110 T CB -1.649 67.319 68.868 0.165 0.000 0.868 110 T HN 0.103 nan 8.240 nan 0.000 0.444 111 G N 0.204 109.015 108.800 0.018 0.000 2.402 111 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.216 111 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.216 111 G C 1.278 176.078 174.900 -0.166 0.000 1.162 111 G CA 0.530 45.553 45.100 -0.127 0.000 0.777 111 G HN 0.478 nan 8.290 nan 0.000 0.539 112 F N 2.476 122.298 119.950 -0.212 0.000 2.095 112 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 112 F C 2.790 178.465 175.800 -0.208 0.000 1.104 112 F CA 1.598 59.459 58.000 -0.231 0.000 1.232 112 F CB -0.183 38.603 39.000 -0.357 0.000 0.987 112 F HN 0.220 nan 8.300 nan 0.000 0.475 113 A N -0.358 122.402 122.820 -0.099 0.000 2.019 113 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 113 A C 2.034 179.521 177.584 -0.162 0.000 1.164 113 A CA 1.560 53.520 52.037 -0.129 0.000 0.644 113 A CB -0.396 18.581 19.000 -0.038 0.000 0.805 113 A HN 0.330 nan 8.150 nan 0.000 0.449 114 K N -1.954 118.298 120.400 -0.247 0.000 2.354 114 K HA 0.203 4.522 4.320 -0.001 0.000 0.194 114 K C 1.009 177.461 176.600 -0.247 0.000 1.038 114 K CA 0.714 56.845 56.287 -0.259 0.000 1.052 114 K CB 0.187 32.469 32.500 -0.363 0.000 0.861 114 K HN 0.756 nan 8.250 nan 0.000 0.535 115 G N 3.164 111.812 108.800 -0.254 0.000 2.160 115 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.244 115 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.244 115 G C -0.354 174.568 174.900 0.036 0.000 1.022 115 G CA 0.900 45.937 45.100 -0.104 0.000 0.741 115 G HN 0.589 nan 8.290 nan 0.000 0.508 116 H N -3.355 115.750 119.070 0.059 0.000 2.679 116 H HA 0.768 5.323 4.556 -0.001 0.000 0.367 116 H C 0.995 176.340 175.328 0.028 0.000 1.162 116 H CA -0.779 55.304 56.048 0.058 0.000 1.181 116 H CB 0.904 30.689 29.762 0.038 0.000 1.693 116 H HN 0.008 nan 8.280 nan 0.000 0.538 117 R N 0.597 121.159 120.500 0.103 0.000 2.094 117 R HA -0.076 4.264 4.340 -0.001 0.000 0.239 117 R C -0.198 176.170 176.300 0.113 0.000 1.137 117 R CA 1.342 57.395 56.100 -0.079 0.000 0.943 117 R CB -0.104 29.844 30.300 -0.587 0.000 0.850 117 R HN 0.394 nan 8.270 nan 0.000 0.433 118 F N 1.101 121.218 119.950 0.280 0.000 2.375 118 F HA 0.137 4.663 4.527 -0.001 0.000 0.313 118 F C 0.861 176.837 175.800 0.294 0.000 1.176 118 F CA -1.405 56.726 58.000 0.219 0.000 1.142 118 F CB -0.081 38.965 39.000 0.077 0.000 1.275 118 F HN 0.213 nan 8.300 nan 0.000 0.544 119 N N 0.107 119.054 118.700 0.411 0.000 2.327 119 N HA 0.028 4.768 4.740 -0.001 0.000 0.257 119 N C 0.587 176.268 175.510 0.284 0.000 1.281 119 N CA -0.102 53.122 53.050 0.289 0.000 0.942 119 N CB -0.256 38.329 38.487 0.164 0.000 1.199 119 N HN 0.738 nan 8.380 nan 0.000 0.532 120 E N -0.683 119.650 120.200 0.223 0.000 2.267 120 E HA -0.162 4.187 4.350 -0.001 0.000 0.197 120 E C 1.076 177.731 176.600 0.091 0.000 0.998 120 E CA 1.036 57.541 56.400 0.176 0.000 0.830 120 E CB -0.462 29.319 29.700 0.134 0.000 0.751 120 E HN 0.586 nan 8.360 nan 0.000 0.491 121 L N 0.250 121.512 121.223 0.065 0.000 2.591 121 L HA 0.239 4.579 4.340 -0.001 0.000 0.228 121 L C 1.340 178.204 176.870 -0.011 0.000 1.133 121 L CA 0.338 55.189 54.840 0.018 0.000 0.880 121 L CB -0.033 42.027 42.059 0.002 0.000 1.033 121 L HN 0.439 nan 8.230 nan 0.000 0.450 122 G N 0.513 109.321 108.800 0.013 0.000 2.147 122 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.244 122 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.244 122 G C -0.008 174.721 174.900 -0.286 0.000 1.005 122 G CA -0.065 44.998 45.100 -0.061 0.000 0.713 122 G HN 0.470 nan 8.290 nan 0.000 0.515 123 E N -0.220 119.901 120.200 -0.132 0.000 2.250 123 E HA 0.441 4.790 4.350 -0.001 0.000 0.269 123 E C -0.107 176.483 176.600 -0.016 0.000 1.018 123 E CA -0.990 55.305 56.400 -0.176 0.000 0.873 123 E CB 0.807 30.471 29.700 -0.059 0.000 1.134 123 E HN 0.100 nan 8.360 nan 0.000 0.403 124 N N 2.283 120.986 118.700 0.005 0.000 2.500 124 N HA 0.154 4.894 4.740 -0.001 0.000 0.236 124 N C -2.192 173.469 175.510 0.252 0.000 1.022 124 N CA -2.264 50.992 53.050 0.343 0.000 0.935 124 N CB 1.004 39.692 38.487 0.334 0.000 1.147 124 N HN 0.149 nan 8.380 nan 0.000 0.512 125 P HA 0.030 nan 4.420 nan 0.000 0.234 125 P C 0.347 177.886 177.300 0.398 0.000 1.167 125 P CA 0.641 63.893 63.100 0.253 0.000 0.763 125 P CB 0.296 32.124 31.700 0.214 0.000 0.835 126 N N -0.325 118.552 118.700 0.294 0.000 2.268 126 N HA 0.065 4.805 4.740 -0.001 0.000 0.204 126 N C 0.039 175.668 175.510 0.199 0.000 1.124 126 N CA -0.022 53.124 53.050 0.161 0.000 0.838 126 N CB 0.034 38.465 38.487 -0.094 0.000 0.994 126 N HN -0.004 nan 8.380 nan 0.000 0.489 127 R N -1.679 118.892 120.500 0.119 0.000 2.778 127 R HA 0.575 4.914 4.340 -0.001 0.000 0.277 127 R C 0.138 176.268 176.300 -0.284 0.000 0.977 127 R CA -0.305 55.788 56.100 -0.011 0.000 0.950 127 R CB 1.611 31.937 30.300 0.044 0.000 1.165 127 R HN 0.034 nan 8.270 nan 0.000 0.474 128 G N 1.337 109.883 108.800 -0.425 0.000 2.141 128 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.195 128 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.195 128 G C -0.651 173.607 174.900 -1.071 0.000 1.012 128 G CA -0.589 44.141 45.100 -0.615 0.000 0.696 128 G HN 0.378 nan 8.290 nan 0.000 0.508 129 F N 0.227 119.658 119.950 -0.865 0.000 2.388 129 F HA 0.775 5.301 4.527 -0.001 0.000 0.358 129 F C 0.228 175.510 175.800 -0.864 0.000 1.122 129 F CA -1.130 56.404 58.000 -0.777 0.000 1.056 129 F CB 0.970 39.614 39.000 -0.593 0.000 1.155 129 F HN -0.003 nan 8.300 nan 0.000 0.461 130 F N 3.898 123.837 119.950 -0.019 0.000 2.563 130 F HA 0.656 5.183 4.527 -0.001 0.000 0.316 130 F C -0.470 175.495 175.800 0.275 0.000 1.076 130 F CA -1.185 56.897 58.000 0.136 0.000 0.921 130 F CB 2.162 41.191 39.000 0.048 0.000 1.209 130 F HN 0.250 nan 8.300 nan 0.000 0.462 131 I N 2.470 123.324 120.570 0.474 0.000 2.500 131 I HA 0.395 4.564 4.170 -0.001 0.000 0.286 131 I C -1.467 174.763 176.117 0.189 0.000 1.063 131 I CA -0.291 61.210 61.300 0.336 0.000 1.062 131 I CB 1.059 39.224 38.000 0.275 0.000 1.223 131 I HN 0.511 nan 8.210 nan 0.000 0.435 132 E N 6.086 126.367 120.200 0.136 0.000 2.191 132 E HA 0.242 4.591 4.350 -0.001 0.000 0.263 132 E C -0.330 176.296 176.600 0.042 0.000 0.881 132 E CA -0.559 55.883 56.400 0.070 0.000 0.757 132 E CB 1.527 31.255 29.700 0.046 0.000 1.147 132 E HN 0.685 nan 8.360 nan 0.000 0.414 133 N N 2.214 120.925 118.700 0.019 0.000 2.727 133 N HA -0.264 4.475 4.740 -0.001 0.000 0.249 133 N C 0.743 176.261 175.510 0.014 0.000 1.048 133 N CA 1.738 54.792 53.050 0.008 0.000 0.714 133 N CB -1.115 37.374 38.487 0.005 0.000 0.959 133 N HN 0.929 nan 8.380 nan 0.000 0.544 134 G N -0.958 107.852 108.800 0.017 0.000 2.189 134 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.267 134 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.267 134 G C 0.069 175.000 174.900 0.052 0.000 0.975 134 G CA 0.894 46.006 45.100 0.020 0.000 0.644 134 G HN 0.786 nan 8.290 nan 0.000 0.537 135 K N 0.799 121.243 120.400 0.073 0.000 2.240 135 K HA 0.702 5.022 4.320 -0.001 0.000 0.271 135 K C 0.595 177.295 176.600 0.166 0.000 1.018 135 K CA -0.090 56.256 56.287 0.098 0.000 0.874 135 K CB 0.819 33.359 32.500 0.066 0.000 1.098 135 K HN 0.485 nan 8.250 nan 0.000 0.458 136 A N 4.873 127.829 122.820 0.226 0.000 2.450 136 A HA 0.295 4.615 4.320 -0.001 0.000 0.255 136 A C -0.800 176.905 177.584 0.202 0.000 1.096 136 A CA 0.053 52.296 52.037 0.344 0.000 0.778 136 A CB 0.234 19.515 19.000 0.468 0.000 1.031 136 A HN 0.821 nan 8.150 nan 0.000 0.494 137 K N 2.916 123.428 120.400 0.187 0.000 2.551 137 K HA 0.508 4.828 4.320 -0.001 0.000 0.269 137 K C -3.115 173.582 176.600 0.162 0.000 0.949 137 K CA -1.779 54.584 56.287 0.127 0.000 0.849 137 K CB 2.418 34.973 32.500 0.092 0.000 1.411 137 K HN 0.437 nan 8.250 nan 0.000 0.432 138 P HA 0.255 nan 4.420 nan 0.000 0.279 138 P C -0.456 176.923 177.300 0.131 0.000 1.282 138 P CA -0.224 62.950 63.100 0.124 0.000 0.788 138 P CB 0.925 32.634 31.700 0.014 0.000 1.139 139 G N -1.877 107.021 108.800 0.163 0.000 3.086 139 G HA2 0.467 4.426 3.960 -0.001 0.000 0.282 139 G HA3 0.467 4.426 3.960 -0.001 0.000 0.282 139 G C 0.666 175.551 174.900 -0.024 0.000 1.343 139 G CA -0.046 44.984 45.100 -0.116 0.000 0.895 139 G HN 0.364 nan 8.290 nan 0.000 0.557 140 A N -0.363 122.415 122.820 -0.071 0.000 2.019 140 A HA 0.020 4.340 4.320 -0.001 0.000 0.219 140 A C 1.585 179.169 177.584 0.000 0.000 1.164 140 A CA 2.363 54.379 52.037 -0.035 0.000 0.644 140 A CB -0.314 18.657 19.000 -0.048 0.000 0.805 140 A HN 0.632 nan 8.150 nan 0.000 0.449 141 D N -1.286 119.144 120.400 0.050 0.000 2.424 141 D HA 0.052 4.691 4.640 -0.001 0.000 0.220 141 D C -0.414 175.882 176.300 -0.007 0.000 1.150 141 D CA 0.058 54.076 54.000 0.029 0.000 0.831 141 D CB -0.705 40.129 40.800 0.057 0.000 0.981 141 D HN 0.114 nan 8.370 nan 0.000 0.500 142 T N 1.200 115.744 114.554 -0.016 0.000 2.814 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.297 142 T C 0.721 175.356 174.700 -0.108 0.000 0.956 142 T CA -0.393 61.631 62.100 -0.126 0.000 1.123 142 T CB 1.202 69.986 68.868 -0.141 0.000 0.902 142 T HN 0.275 nan 8.240 nan 0.000 0.528 143 S N 2.568 118.195 115.700 -0.121 0.000 2.608 143 S HA 0.447 4.916 4.470 -0.001 0.000 0.261 143 S C 1.862 176.428 174.600 -0.056 0.000 1.314 143 S CA -0.414 57.749 58.200 -0.062 0.000 0.992 143 S CB 0.551 63.741 63.200 -0.016 0.000 0.935 143 S HN 0.757 nan 8.310 nan 0.000 0.564 144 A N 0.808 123.611 122.820 -0.030 0.000 1.908 144 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 144 A C 2.021 179.595 177.584 -0.015 0.000 1.181 144 A CA 1.969 53.992 52.037 -0.024 0.000 0.627 144 A CB -1.281 17.707 19.000 -0.019 0.000 0.818 144 A HN 0.897 nan 8.150 nan 0.000 0.445 145 E N -0.307 119.889 120.200 -0.007 0.000 2.072 145 E HA -0.014 4.335 4.350 -0.001 0.000 0.191 145 E C 2.135 178.758 176.600 0.039 0.000 0.985 145 E CA 1.106 57.505 56.400 -0.003 0.000 0.801 145 E CB -0.738 28.949 29.700 -0.022 0.000 0.750 145 E HN 0.540 nan 8.360 nan 0.000 0.452 146 G N 0.716 109.529 108.800 0.021 0.000 2.442 146 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.219 146 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.219 146 G C 1.510 176.393 174.900 -0.028 0.000 1.141 146 G CA 0.767 45.839 45.100 -0.047 0.000 0.763 146 G HN 0.137 nan 8.290 nan 0.000 0.554 147 R N -0.361 120.111 120.500 -0.046 0.000 2.115 147 R HA 0.058 4.398 4.340 -0.001 0.000 0.230 147 R C 2.441 178.764 176.300 0.038 0.000 1.111 147 R CA 0.686 56.777 56.100 -0.015 0.000 0.976 147 R CB -0.234 30.050 30.300 -0.027 0.000 0.870 147 R HN 0.273 nan 8.270 nan 0.000 0.445 148 I N 1.043 121.649 120.570 0.060 0.000 2.179 148 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 148 I C 2.258 178.506 176.117 0.219 0.000 1.088 148 I CA 1.508 62.877 61.300 0.116 0.000 1.357 148 I CB -0.817 37.229 38.000 0.077 0.000 1.051 148 I HN 0.203 nan 8.210 nan 0.000 0.409 149 L N -0.061 121.283 121.223 0.200 0.000 2.056 149 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 149 L C 2.599 179.654 176.870 0.309 0.000 1.078 149 L CA 1.135 56.136 54.840 0.267 0.000 0.749 149 L CB -0.630 41.572 42.059 0.238 0.000 0.901 149 L HN 0.188 nan 8.230 nan 0.000 0.433 150 L N -0.354 121.016 121.223 0.245 0.000 2.131 150 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 150 L C 2.388 179.324 176.870 0.109 0.000 1.092 150 L CA 1.082 56.022 54.840 0.165 0.000 0.759 150 L CB -0.449 41.650 42.059 0.066 0.000 0.903 150 L HN 0.279 nan 8.230 nan 0.000 0.435 151 E N -0.735 119.486 120.200 0.035 0.000 2.204 151 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 151 E C 0.623 177.058 176.600 -0.276 0.000 0.990 151 E CA 0.937 57.257 56.400 -0.133 0.000 0.821 151 E CB 0.048 29.619 29.700 -0.214 0.000 0.750 151 E HN 0.609 nan 8.360 nan 0.000 0.477 152 H N -1.412 117.736 119.070 0.130 0.000 2.490 152 H HA 0.350 4.906 4.556 -0.001 0.000 0.285 152 H C 1.011 176.457 175.328 0.197 0.000 1.127 152 H CA 0.113 56.248 56.048 0.144 0.000 0.993 152 H CB 0.714 30.546 29.762 0.117 0.000 1.653 152 H HN 0.117 nan 8.280 nan 0.000 0.557 153 A N 0.059 123.050 122.820 0.285 0.000 1.883 153 A HA -0.296 4.023 4.320 -0.001 0.000 0.217 153 A C 1.990 179.743 177.584 0.282 0.000 1.186 153 A CA 2.094 54.342 52.037 0.351 0.000 0.624 153 A CB -0.532 18.696 19.000 0.379 0.000 0.822 153 A HN 0.618 nan 8.150 nan 0.000 0.444 154 H N -0.711 118.450 119.070 0.153 0.000 2.352 154 H HA -0.104 4.452 4.556 -0.001 0.000 0.299 154 H C 1.787 177.172 175.328 0.096 0.000 1.097 154 H CA 1.809 57.917 56.048 0.099 0.000 1.311 154 H CB -0.248 29.558 29.762 0.073 0.000 1.377 154 H HN 0.326 nan 8.280 nan 0.000 0.504 155 L N 0.015 121.307 121.223 0.115 0.000 2.046 155 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 155 L C 2.030 178.918 176.870 0.030 0.000 1.077 155 L CA 1.598 56.473 54.840 0.058 0.000 0.747 155 L CB -0.551 41.602 42.059 0.157 0.000 0.896 155 L HN 0.399 nan 8.230 nan 0.000 0.432 156 L N -1.351 119.938 121.223 0.111 0.000 2.109 156 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 156 L C 2.588 179.465 176.870 0.012 0.000 1.086 156 L CA 0.950 55.869 54.840 0.131 0.000 0.760 156 L CB -0.524 41.720 42.059 0.307 0.000 0.910 156 L HN 0.359 nan 8.230 nan 0.000 0.437 157 Q N -0.432 119.340 119.800 -0.046 0.000 2.050 157 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 157 Q C 2.373 178.274 176.000 -0.164 0.000 0.980 157 Q CA 1.489 57.199 55.803 -0.154 0.000 0.840 157 Q CB -0.191 28.454 28.738 -0.156 0.000 0.898 157 Q HN 0.317 nan 8.270 nan 0.000 0.424 158 V N 1.048 120.835 119.914 -0.212 0.000 2.295 158 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 158 V C 2.249 178.286 176.094 -0.095 0.000 1.049 158 V CA 1.784 63.971 62.300 -0.188 0.000 1.024 158 V CB -1.004 30.664 31.823 -0.259 0.000 0.648 158 V HN 0.408 nan 8.190 nan 0.000 0.447 159 A N 0.419 123.203 122.820 -0.059 0.000 2.076 159 A HA -0.150 4.169 4.320 -0.001 0.000 0.220 159 A C 2.180 179.767 177.584 0.004 0.000 1.160 159 A CA 2.022 54.053 52.037 -0.010 0.000 0.653 159 A CB -0.410 18.607 19.000 0.028 0.000 0.801 159 A HN 0.726 nan 8.150 nan 0.000 0.455 160 S N -2.075 113.607 115.700 -0.030 0.000 2.663 160 S HA 0.221 4.690 4.470 -0.001 0.000 0.243 160 S C 1.331 175.894 174.600 -0.061 0.000 1.009 160 S CA 0.128 58.311 58.200 -0.028 0.000 0.988 160 S CB -0.103 63.046 63.200 -0.084 0.000 0.896 160 S HN 0.549 nan 8.310 nan 0.000 0.502 161 R N 1.831 122.289 120.500 -0.070 0.000 2.117 161 R HA -0.102 4.237 4.340 -0.001 0.000 0.243 161 R C 0.455 176.712 176.300 -0.072 0.000 1.143 161 R CA 2.017 58.067 56.100 -0.083 0.000 0.968 161 R CB -0.192 30.064 30.300 -0.073 0.000 0.863 161 R HN 0.458 nan 8.270 nan 0.000 0.444 162 D N -1.276 119.094 120.400 -0.051 0.000 2.349 162 D HA 0.167 4.806 4.640 -0.001 0.000 0.214 162 D C 0.257 176.515 176.300 -0.069 0.000 1.063 162 D CA 0.698 54.659 54.000 -0.066 0.000 0.847 162 D CB 1.234 41.998 40.800 -0.060 0.000 0.933 162 D HN 0.394 nan 8.370 nan 0.000 0.513 163 G N 1.008 109.812 108.800 0.006 0.000 2.378 163 G HA2 0.313 4.273 3.960 -0.001 0.000 0.302 163 G HA3 0.313 4.273 3.960 -0.001 0.000 0.302 163 G C -2.120 172.970 174.900 0.316 0.000 1.669 163 G CA -0.854 44.330 45.100 0.140 0.000 0.920 163 G HN 0.021 nan 8.290 nan 0.000 0.697 164 I N 1.246 121.985 120.570 0.281 0.000 2.466 164 I HA 0.830 4.999 4.170 -0.001 0.000 0.289 164 I C -1.282 174.814 176.117 -0.035 0.000 1.026 164 I CA -1.553 59.810 61.300 0.106 0.000 1.078 164 I CB 1.638 39.584 38.000 -0.090 0.000 1.249 164 I HN 0.615 nan 8.210 nan 0.000 0.429 165 L N 7.315 128.284 121.223 -0.423 0.000 2.333 165 L HA 0.701 5.041 4.340 -0.001 0.000 0.280 165 L C -0.702 176.027 176.870 -0.235 0.000 1.004 165 L CA 0.171 54.650 54.840 -0.602 0.000 0.820 165 L CB 1.712 42.950 42.059 -1.368 0.000 1.247 165 L HN 0.715 nan 8.230 nan 0.000 0.416 166 T N 4.713 119.219 114.554 -0.080 0.000 2.807 166 T HA 0.476 4.825 4.350 -0.001 0.000 0.279 166 T C -1.022 173.746 174.700 0.113 0.000 0.993 166 T CA -0.303 61.847 62.100 0.084 0.000 0.970 166 T CB 0.323 69.293 68.868 0.170 0.000 0.950 166 T HN 0.742 nan 8.240 nan 0.000 0.441 167 C N 5.948 125.345 119.300 0.161 0.000 2.225 167 C HA 0.571 5.031 4.460 -0.001 0.000 0.323 167 C C 0.071 175.167 174.990 0.176 0.000 1.164 167 C CA -0.738 58.349 59.018 0.114 0.000 1.565 167 C CB -1.815 25.930 27.740 0.009 0.000 2.124 167 C HN 0.913 nan 8.230 nan 0.000 0.461 168 H N 0.589 119.654 119.070 -0.009 0.000 2.630 168 H HA 0.644 5.200 4.556 -0.001 0.000 0.343 168 H C -0.065 175.241 175.328 -0.037 0.000 1.232 168 H CA -0.364 55.694 56.048 0.016 0.000 1.294 168 H CB 0.974 30.761 29.762 0.042 0.000 1.746 168 H HN 0.595 nan 8.280 nan 0.000 0.593 169 E N 0.069 120.323 120.200 0.090 0.000 2.343 169 E HA 0.197 4.547 4.350 -0.001 0.000 0.270 169 E C -1.164 175.439 176.600 0.004 0.000 0.895 169 E CA -0.892 55.490 56.400 -0.030 0.000 0.767 169 E CB 2.571 32.195 29.700 -0.127 0.000 1.248 169 E HN 0.389 nan 8.360 nan 0.000 0.440 170 D N 2.329 122.706 120.400 -0.039 0.000 2.472 170 D HA 0.102 4.742 4.640 -0.001 0.000 0.234 170 D C 0.437 176.703 176.300 -0.057 0.000 1.088 170 D CA -0.357 53.654 54.000 0.018 0.000 0.882 170 D CB 1.635 42.526 40.800 0.151 0.000 1.037 170 D HN 0.227 nan 8.370 nan 0.000 0.520 171 V N 4.606 124.455 119.914 -0.109 0.000 2.392 171 V HA -0.097 4.022 4.120 -0.001 0.000 0.249 171 V C 1.212 177.254 176.094 -0.086 0.000 1.059 171 V CA 1.430 63.620 62.300 -0.183 0.000 1.051 171 V CB -0.109 31.449 31.823 -0.442 0.000 0.658 171 V HN 0.456 nan 8.190 nan 0.000 0.455 175 D N 1.711 122.120 120.400 0.015 0.000 2.229 175 D HA 0.579 5.218 4.640 -0.001 0.000 0.249 175 D C -0.163 176.201 176.300 0.107 0.000 1.027 175 D CA 0.026 54.069 54.000 0.072 0.000 0.923 175 D CB 1.679 42.524 40.800 0.075 0.000 1.174 175 D HN 0.019 nan 8.370 nan 0.000 0.443 176 T N -0.018 114.627 114.554 0.152 0.000 2.945 176 T HA 0.655 5.005 4.350 -0.001 0.000 0.286 176 T C -1.246 173.585 174.700 0.218 0.000 1.025 176 T CA -0.405 61.772 62.100 0.128 0.000 1.039 176 T CB 0.386 69.362 68.868 0.181 0.000 1.068 176 T HN 0.382 nan 8.240 nan 0.000 0.497 177 Y N 0.256 120.555 120.300 -0.002 0.000 2.750 177 Y HA 0.683 5.233 4.550 -0.001 0.000 0.335 177 Y C -1.463 174.413 175.900 -0.041 0.000 1.252 177 Y CA -1.481 56.594 58.100 -0.042 0.000 1.064 177 Y CB 0.516 38.915 38.460 -0.101 0.000 1.321 177 Y HN 0.529 nan 8.280 nan 0.000 0.451 178 V N -1.362 118.544 119.914 -0.013 0.000 2.962 178 V HA 0.679 4.798 4.120 -0.001 0.000 0.313 178 V C -1.892 174.190 176.094 -0.020 0.000 1.099 178 V CA -1.242 61.028 62.300 -0.049 0.000 0.971 178 V CB 1.941 33.757 31.823 -0.010 0.000 1.028 178 V HN 0.819 nan 8.190 nan 0.000 0.430 179 Y N 1.884 122.181 120.300 -0.004 0.000 2.328 179 Y HA 0.749 5.299 4.550 -0.001 0.000 0.337 179 Y C 0.918 176.764 175.900 -0.090 0.000 1.008 179 Y CA 0.085 58.153 58.100 -0.053 0.000 1.129 179 Y CB 1.990 40.405 38.460 -0.075 0.000 1.185 179 Y HN 1.016 nan 8.280 nan 0.000 0.476 180 T N -0.422 114.118 114.554 -0.023 0.000 2.901 180 T HA 0.785 5.135 4.350 -0.001 0.000 0.293 180 T C -1.227 173.221 174.700 -0.420 0.000 1.084 180 T CA -0.907 61.218 62.100 0.041 0.000 1.008 180 T CB 1.473 70.518 68.868 0.296 0.000 1.170 180 T HN 0.218 nan 8.240 nan 0.000 0.509 181 F N 0.157 120.138 119.950 0.052 0.000 2.539 181 F HA 0.663 5.190 4.527 -0.001 0.000 0.318 181 F C 0.314 176.096 175.800 -0.031 0.000 1.135 181 F CA -0.643 57.247 58.000 -0.183 0.000 0.915 181 F CB 2.314 41.186 39.000 -0.213 0.000 1.176 181 F HN 0.675 nan 8.300 nan 0.000 0.440 182 E N 3.082 123.342 120.200 0.101 0.000 2.383 182 E HA 0.322 4.672 4.350 -0.001 0.000 0.275 182 E C -2.599 174.100 176.600 0.164 0.000 0.918 182 E CA -2.182 54.328 56.400 0.184 0.000 0.764 182 E CB 2.911 32.828 29.700 0.363 0.000 1.252 182 E HN 0.170 nan 8.360 nan 0.000 0.449 183 P HA 0.056 nan 4.420 nan 0.000 0.225 183 P C -1.066 176.311 177.300 0.130 0.000 1.813 183 P CA 0.108 63.269 63.100 0.101 0.000 1.013 183 P CB -0.262 31.465 31.700 0.045 0.000 1.961 184 S N 0.005 115.835 115.700 0.217 0.000 2.615 184 S HA 0.293 4.763 4.470 -0.001 0.000 0.269 184 S C 0.745 175.539 174.600 0.324 0.000 1.161 184 S CA -0.721 57.607 58.200 0.212 0.000 0.817 184 S CB 1.468 64.764 63.200 0.160 0.000 1.131 184 S HN -0.021 nan 8.310 nan 0.000 0.467 185 Q N -0.047 119.891 119.800 0.230 0.000 2.378 185 Q HA 0.348 4.688 4.340 -0.001 0.000 0.205 185 Q C 0.654 176.828 176.000 0.290 0.000 0.954 185 Q CA 1.108 57.066 55.803 0.258 0.000 0.901 185 Q CB 0.274 29.096 28.738 0.139 0.000 0.981 185 Q HN 0.862 nan 8.270 nan 0.000 0.483 186 A N 1.032 123.869 122.820 0.029 0.000 2.556 186 A HA 0.624 4.944 4.320 -0.001 0.000 0.294 186 A C -2.684 174.338 177.584 -0.936 0.000 1.091 186 A CA -1.599 50.168 52.037 -0.451 0.000 0.704 186 A CB 1.175 20.055 19.000 -0.200 0.000 1.300 186 A HN -0.159 nan 8.150 nan 0.000 0.406 187 P HA 0.363 nan 4.420 nan 0.000 0.267 187 P C 0.403 177.374 177.300 -0.548 0.000 1.200 187 P CA 0.560 63.088 63.100 -0.953 0.000 0.772 187 P CB 0.897 32.234 31.700 -0.604 0.000 0.855 188 G N 1.074 109.607 108.800 -0.446 0.000 3.262 188 G HA2 0.300 4.259 3.960 -0.001 0.000 0.229 188 G HA3 0.300 4.259 3.960 -0.001 0.000 0.229 188 G C 0.754 175.382 174.900 -0.453 0.000 1.280 188 G CA -0.373 44.517 45.100 -0.349 0.000 0.951 188 G HN 0.282 nan 8.290 nan 0.000 0.589 189 R N -0.812 119.619 120.500 -0.116 0.000 2.096 189 R HA -0.117 4.223 4.340 -0.001 0.000 0.240 189 R C 2.190 178.515 176.300 0.041 0.000 1.139 189 R CA 2.309 58.415 56.100 0.010 0.000 0.952 189 R CB -1.117 29.226 30.300 0.072 0.000 0.854 189 R HN 0.434 nan 8.270 nan 0.000 0.436 190 F N 0.510 120.430 119.950 -0.049 0.000 2.065 190 F HA -0.256 4.271 4.527 -0.001 0.000 0.298 190 F C 2.115 177.924 175.800 0.014 0.000 1.112 190 F CA 2.352 60.355 58.000 0.006 0.000 1.212 190 F CB -0.647 38.372 39.000 0.032 0.000 0.975 190 F HN 0.036 nan 8.300 nan 0.000 0.476 191 S N -0.910 114.783 115.700 -0.012 0.000 2.368 191 S HA -0.188 4.282 4.470 -0.001 0.000 0.224 191 S C 1.681 176.237 174.600 -0.074 0.000 1.029 191 S CA 1.410 59.559 58.200 -0.085 0.000 0.988 191 S CB -0.764 62.422 63.200 -0.025 0.000 0.838 191 S HN 0.622 nan 8.310 nan 0.000 0.462 192 H N 1.152 120.204 119.070 -0.031 0.000 2.389 192 H HA -0.031 4.525 4.556 -0.001 0.000 0.299 192 H C 2.662 177.962 175.328 -0.047 0.000 1.081 192 H CA 1.232 57.259 56.048 -0.035 0.000 1.345 192 H CB -0.060 29.689 29.762 -0.022 0.000 1.393 192 H HN 0.480 nan 8.280 nan 0.000 0.520 193 S N 0.898 116.625 115.700 0.046 0.000 2.383 193 S HA -0.128 4.341 4.470 -0.001 0.000 0.227 193 S C 2.081 176.655 174.600 -0.043 0.000 1.026 193 S CA 0.816 59.016 58.200 -0.000 0.000 0.981 193 S CB -0.522 62.671 63.200 -0.011 0.000 0.818 193 S HN 0.285 nan 8.310 nan 0.000 0.472 194 L N 1.246 122.388 121.223 -0.135 0.000 2.027 194 L HA 0.033 4.372 4.340 -0.001 0.000 0.206 194 L C 3.143 179.990 176.870 -0.039 0.000 1.074 194 L CA 1.562 56.327 54.840 -0.125 0.000 0.745 194 L CB -0.502 41.405 42.059 -0.254 0.000 0.898 194 L HN 0.328 nan 8.230 nan 0.000 0.433 195 R N 0.260 120.751 120.500 -0.016 0.000 2.091 195 R HA -0.210 4.129 4.340 -0.001 0.000 0.238 195 R C 1.793 178.117 176.300 0.039 0.000 1.136 195 R CA 2.143 58.259 56.100 0.028 0.000 0.959 195 R CB -0.290 30.043 30.300 0.054 0.000 0.856 195 R HN 0.328 nan 8.270 nan 0.000 0.437 196 D N 0.295 120.714 120.400 0.033 0.000 2.144 196 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 196 D C 1.751 178.072 176.300 0.035 0.000 0.984 196 D CA 1.487 55.503 54.000 0.026 0.000 0.834 196 D CB -0.288 40.525 40.800 0.020 0.000 0.955 196 D HN 0.402 nan 8.370 nan 0.000 0.465 197 A N 0.593 123.440 122.820 0.045 0.000 1.908 197 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 197 A C 2.353 180.024 177.584 0.145 0.000 1.181 197 A CA 1.026 53.112 52.037 0.082 0.000 0.627 197 A CB -0.752 18.289 19.000 0.068 0.000 0.818 197 A HN 0.235 nan 8.150 nan 0.000 0.445 198 L N -0.901 120.393 121.223 0.119 0.000 2.156 198 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 198 L C 2.699 179.671 176.870 0.169 0.000 1.095 198 L CA 0.787 55.730 54.840 0.172 0.000 0.770 198 L CB -0.709 41.435 42.059 0.141 0.000 0.914 198 L HN 0.482 nan 8.230 nan 0.000 0.439 199 G N -0.875 107.983 108.800 0.097 0.000 2.498 199 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 199 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 199 G C 1.476 176.355 174.900 -0.035 0.000 1.119 199 G CA 0.090 45.219 45.100 0.048 0.000 0.766 199 G HN 0.292 nan 8.290 nan 0.000 0.552 200 Q N -0.711 119.046 119.800 -0.072 0.000 2.369 200 Q HA -0.021 4.318 4.340 -0.001 0.000 0.206 200 Q C 1.488 177.144 176.000 -0.572 0.000 0.963 200 Q CA 0.865 56.500 55.803 -0.279 0.000 0.894 200 Q CB -0.033 28.520 28.738 -0.309 0.000 0.965 200 Q HN 0.746 nan 8.270 nan 0.000 0.475 201 Y N -1.882 118.197 120.300 -0.368 0.000 2.559 201 Y HA 0.141 4.690 4.550 -0.001 0.000 0.279 201 Y C 0.432 175.793 175.900 -0.899 0.000 1.117 201 Y CA -0.045 57.592 58.100 -0.771 0.000 1.263 201 Y CB 0.741 38.449 38.460 -1.254 0.000 1.230 201 Y HN -0.113 nan 8.280 nan 0.000 0.528 202 F N -0.798 119.228 119.950 0.127 0.000 2.613 202 F HA 0.569 5.096 4.527 -0.001 0.000 0.314 202 F C -2.674 173.152 175.800 0.043 0.000 1.075 202 F CA -3.536 54.507 58.000 0.071 0.000 0.945 202 F CB 0.438 39.476 39.000 0.065 0.000 1.310 202 F HN -0.354 nan 8.300 nan 0.000 0.467 203 P HA 0.144 nan 4.420 nan 0.000 0.271 203 P C -0.530 176.851 177.300 0.135 0.000 1.218 203 P CA -0.134 63.043 63.100 0.129 0.000 0.780 203 P CB 0.417 32.174 31.700 0.095 0.000 0.901 204 I N 1.617 122.242 120.570 0.092 0.000 2.416 204 I HA 0.167 4.337 4.170 -0.001 0.000 0.288 204 I C 0.999 177.156 176.117 0.068 0.000 1.051 204 I CA -0.955 60.398 61.300 0.089 0.000 1.375 204 I CB -0.028 38.006 38.000 0.057 0.000 1.407 204 I HN 0.401 nan 8.210 nan 0.000 0.516 205 A N 5.745 128.616 122.820 0.085 0.000 2.565 205 A HA 0.370 4.689 4.320 -0.001 0.000 0.237 205 A C 0.764 178.337 177.584 -0.018 0.000 1.053 205 A CA -0.012 52.041 52.037 0.026 0.000 0.755 205 A CB -0.052 18.941 19.000 -0.013 0.000 0.980 205 A HN 0.919 nan 8.150 nan 0.000 0.506 206 A N 2.916 125.716 122.820 -0.032 0.000 2.406 206 A HA 0.423 4.743 4.320 -0.001 0.000 0.243 206 A C 0.105 177.649 177.584 -0.066 0.000 1.082 206 A CA -0.357 51.657 52.037 -0.040 0.000 0.786 206 A CB -0.073 18.908 19.000 -0.032 0.000 1.029 206 A HN 0.849 nan 8.150 nan 0.000 0.495 207 D N 0.123 120.490 120.400 -0.056 0.000 2.493 207 D HA 0.446 5.086 4.640 -0.001 0.000 0.240 207 D C 0.725 176.982 176.300 -0.071 0.000 1.142 207 D CA 2.156 56.117 54.000 -0.065 0.000 0.872 207 D CB 0.664 41.436 40.800 -0.047 0.000 1.173 207 D HN 0.964 nan 8.370 nan 0.000 0.467 208 G N 1.607 110.353 108.800 -0.090 0.000 2.367 208 G HA2 0.135 4.094 3.960 -0.001 0.000 0.272 208 G HA3 0.135 4.094 3.960 -0.001 0.000 0.272 208 G C -1.769 173.063 174.900 -0.114 0.000 1.271 208 G CA -0.800 44.247 45.100 -0.087 0.000 0.893 208 G HN 0.340 nan 8.290 nan 0.000 0.485 209 D N 0.560 120.894 120.400 -0.110 0.000 2.303 209 D HA 0.513 5.152 4.640 -0.001 0.000 0.236 209 D C -0.483 175.722 176.300 -0.158 0.000 1.068 209 D CA -0.066 53.861 54.000 -0.122 0.000 0.830 209 D CB 2.232 42.986 40.800 -0.077 0.000 1.109 209 D HN 0.215 nan 8.370 nan 0.000 0.496 210 V N 2.982 122.761 119.914 -0.225 0.000 2.384 210 V HA 0.096 4.216 4.120 -0.001 0.000 0.287 210 V C 0.011 176.025 176.094 -0.134 0.000 1.020 210 V CA -0.690 61.456 62.300 -0.257 0.000 0.850 210 V CB 1.432 32.919 31.823 -0.561 0.000 0.987 210 V HN 0.550 nan 8.190 nan 0.000 0.436 211 D N 3.990 124.359 120.400 -0.052 0.000 2.751 211 D HA -0.239 4.400 4.640 -0.001 0.000 0.233 211 D C 0.854 177.151 176.300 -0.006 0.000 1.149 211 D CA 1.401 55.408 54.000 0.013 0.000 0.682 211 D CB -1.042 39.813 40.800 0.093 0.000 1.068 211 D HN 0.989 nan 8.370 nan 0.000 0.429 212 N N -2.195 116.484 118.700 -0.035 0.000 2.878 212 N HA -0.227 4.512 4.740 -0.001 0.000 0.247 212 N C -0.936 174.528 175.510 -0.078 0.000 1.021 212 N CA 1.439 54.467 53.050 -0.037 0.000 0.873 212 N CB -0.922 37.566 38.487 0.002 0.000 1.128 212 N HN 0.520 nan 8.380 nan 0.000 0.571 213 C N 0.664 119.883 119.300 -0.134 0.000 2.382 213 C HA 0.578 5.037 4.460 -0.001 0.000 0.327 213 C C -2.171 172.716 174.990 -0.173 0.000 1.250 213 C CA -1.379 57.517 59.018 -0.203 0.000 1.707 213 C CB 1.451 29.003 27.740 -0.314 0.000 2.272 213 C HN 0.181 nan 8.230 nan 0.000 0.506 214 P HA 0.193 nan 4.420 nan 0.000 0.281 214 P C -0.368 176.851 177.300 -0.134 0.000 1.286 214 P CA 0.245 63.281 63.100 -0.108 0.000 0.772 214 P CB 0.455 32.124 31.700 -0.051 0.000 0.862 215 V N 2.991 122.802 119.914 -0.173 0.000 2.498 215 V HA 0.599 4.718 4.120 -0.001 0.000 0.279 215 V C 0.098 176.131 176.094 -0.102 0.000 1.048 215 V CA -0.376 61.817 62.300 -0.178 0.000 0.967 215 V CB 0.888 32.549 31.823 -0.270 0.000 0.988 215 V HN 0.327 nan 8.190 nan 0.000 0.473 216 R N 3.025 123.486 120.500 -0.065 0.000 2.502 216 R HA 0.451 4.791 4.340 -0.001 0.000 0.298 216 R C 0.051 176.335 176.300 -0.027 0.000 1.018 216 R CA -0.301 55.774 56.100 -0.042 0.000 0.899 216 R CB 1.466 31.748 30.300 -0.028 0.000 1.181 216 R HN 1.057 nan 8.270 nan 0.000 0.444 217 S N 1.141 116.824 115.700 -0.028 0.000 3.631 217 S HA -0.223 4.246 4.470 -0.001 0.000 0.366 217 S C 1.050 175.652 174.600 0.003 0.000 0.993 217 S CA 1.249 59.436 58.200 -0.023 0.000 1.167 217 S CB -1.222 61.955 63.200 -0.038 0.000 0.909 217 S HN 1.161 nan 8.310 nan 0.000 0.478 218 G N -1.867 106.937 108.800 0.007 0.000 2.168 218 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.263 218 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.263 218 G C 0.091 175.027 174.900 0.060 0.000 0.977 218 G CA 0.233 45.362 45.100 0.048 0.000 0.659 218 G HN 1.394 nan 8.290 nan 0.000 0.533 219 V N 1.086 121.013 119.914 0.022 0.000 2.540 219 V HA 0.615 4.735 4.120 -0.001 0.000 0.302 219 V C 0.320 176.398 176.094 -0.027 0.000 1.035 219 V CA -0.873 61.440 62.300 0.021 0.000 0.873 219 V CB 2.024 33.877 31.823 0.050 0.000 0.992 219 V HN 0.257 nan 8.190 nan 0.000 0.428 220 I N 5.027 125.541 120.570 -0.093 0.000 2.307 220 I HA 0.370 4.539 4.170 -0.001 0.000 0.289 220 I C -0.888 175.223 176.117 -0.011 0.000 1.021 220 I CA -0.190 61.023 61.300 -0.145 0.000 1.224 220 I CB 0.912 38.635 38.000 -0.462 0.000 1.376 220 I HN 0.494 nan 8.210 nan 0.000 0.470 221 F N 6.924 126.792 119.950 -0.138 0.000 2.436 221 F HA 0.393 4.920 4.527 -0.001 0.000 0.340 221 F C 0.854 176.529 175.800 -0.207 0.000 1.113 221 F CA -0.590 57.306 58.000 -0.172 0.000 1.022 221 F CB 0.644 39.594 39.000 -0.083 0.000 1.128 221 F HN 0.470 nan 8.300 nan 0.000 0.466 222 N N 3.065 121.107 118.700 -1.097 0.000 2.727 222 N HA -0.315 4.425 4.740 -0.001 0.000 0.249 222 N C -0.953 174.244 175.510 -0.522 0.000 1.048 222 N CA 0.931 53.408 53.050 -0.955 0.000 0.714 222 N CB -1.980 36.082 38.487 -0.708 0.000 0.959 222 N HN 0.723 nan 8.380 nan 0.000 0.544 223 H N -0.046 118.680 119.070 -0.573 0.000 2.820 223 H HA 0.381 4.936 4.556 -0.001 0.000 0.278 223 H C -0.452 174.811 175.328 -0.110 0.000 1.142 223 H CA -0.290 55.651 56.048 -0.177 0.000 1.346 223 H CB -0.270 29.488 29.762 -0.007 0.000 1.438 223 H HN 0.066 nan 8.280 nan 0.000 0.473 224 F N 4.829 124.658 119.950 -0.202 0.000 2.410 224 F HA 0.221 4.747 4.527 -0.001 0.000 0.348 224 F C 0.442 176.054 175.800 -0.313 0.000 1.106 224 F CA 0.098 58.029 58.000 -0.114 0.000 1.163 224 F CB 0.877 39.861 39.000 -0.026 0.000 1.129 224 F HN 0.726 nan 8.300 nan 0.000 0.516 225 D N -1.260 119.131 120.400 -0.015 0.000 3.158 225 D HA 0.183 4.823 4.640 -0.001 0.000 0.314 225 D C 0.190 176.507 176.300 0.029 0.000 1.308 225 D CA -0.400 53.591 54.000 -0.014 0.000 1.001 225 D CB 0.216 40.998 40.800 -0.029 0.000 1.389 225 D HN 0.275 nan 8.370 nan 0.000 0.595 226 T N -2.322 112.228 114.554 -0.007 0.000 3.223 226 T HA 0.314 4.663 4.350 -0.001 0.000 0.259 226 T C 0.512 175.200 174.700 -0.019 0.000 1.015 226 T CA 0.065 62.081 62.100 -0.140 0.000 0.908 226 T CB -1.078 67.612 68.868 -0.297 0.000 1.054 226 T HN 0.539 nan 8.240 nan 0.000 0.567 227 S N 0.238 115.951 115.700 0.021 0.000 2.600 227 S HA 0.346 4.815 4.470 -0.001 0.000 0.265 227 S C 0.778 175.385 174.600 0.012 0.000 1.325 227 S CA -0.807 57.407 58.200 0.023 0.000 1.002 227 S CB 0.280 63.406 63.200 -0.123 0.000 0.921 227 S HN 0.191 nan 8.310 nan 0.000 0.554 228 F N 2.338 122.020 119.950 -0.447 0.000 2.102 228 F HA -0.087 4.439 4.527 -0.001 0.000 0.298 228 F C 2.606 178.217 175.800 -0.315 0.000 1.105 228 F CA 2.117 59.668 58.000 -0.750 0.000 1.239 228 F CB -0.534 37.877 39.000 -0.981 0.000 0.991 228 F HN 0.857 nan 8.300 nan 0.000 0.474 229 E N -0.550 119.472 120.200 -0.297 0.000 2.077 229 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 229 E C 2.335 178.645 176.600 -0.483 0.000 0.989 229 E CA 1.453 57.640 56.400 -0.355 0.000 0.800 229 E CB -1.282 28.310 29.700 -0.181 0.000 0.746 229 E HN 0.400 nan 8.360 nan 0.000 0.452 230 S N 0.155 115.622 115.700 -0.388 0.000 2.368 230 S HA -0.149 4.321 4.470 -0.001 0.000 0.225 230 S C 1.693 176.161 174.600 -0.220 0.000 1.030 230 S CA 1.147 59.093 58.200 -0.424 0.000 0.999 230 S CB -0.626 62.513 63.200 -0.102 0.000 0.844 230 S HN 0.429 nan 8.310 nan 0.000 0.459 231 F N 2.065 121.852 119.950 -0.271 0.000 2.095 231 F HA -0.031 4.496 4.527 -0.001 0.000 0.298 231 F C 1.751 177.376 175.800 -0.293 0.000 1.104 231 F CA 1.573 59.445 58.000 -0.214 0.000 1.232 231 F CB -0.469 38.443 39.000 -0.147 0.000 0.987 231 F HN 0.197 nan 8.300 nan 0.000 0.475 232 L N -0.576 120.236 121.223 -0.685 0.000 2.156 232 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 232 L C 2.349 178.909 176.870 -0.516 0.000 1.095 232 L CA 0.673 55.069 54.840 -0.739 0.000 0.770 232 L CB -0.672 40.981 42.059 -0.676 0.000 0.914 232 L HN 0.063 nan 8.230 nan 0.000 0.439 233 V N -0.519 119.115 119.914 -0.467 0.000 2.358 233 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 233 V C 2.656 178.604 176.094 -0.243 0.000 1.047 233 V CA 1.441 63.527 62.300 -0.356 0.000 1.035 233 V CB -0.589 30.899 31.823 -0.559 0.000 0.658 233 V HN 0.397 nan 8.190 nan 0.000 0.452 234 R N 0.266 120.623 120.500 -0.240 0.000 2.120 234 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 234 R C 2.340 178.482 176.300 -0.263 0.000 1.123 234 R CA 1.439 57.405 56.100 -0.223 0.000 0.975 234 R CB -0.687 29.510 30.300 -0.173 0.000 0.866 234 R HN 0.506 nan 8.270 nan 0.000 0.446 235 S N -1.056 114.401 115.700 -0.404 0.000 2.515 235 S HA 0.067 4.536 4.470 -0.001 0.000 0.231 235 S C 1.275 175.724 174.600 -0.251 0.000 0.987 235 S CA 0.925 58.898 58.200 -0.379 0.000 0.936 235 S CB 0.541 63.378 63.200 -0.605 0.000 0.766 235 S HN 0.645 nan 8.310 nan 0.000 0.528 236 G N 0.562 109.226 108.800 -0.227 0.000 2.227 236 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.168 236 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.168 236 G C 0.140 174.949 174.900 -0.151 0.000 1.006 236 G CA -0.362 44.643 45.100 -0.158 0.000 0.684 236 G HN 0.728 nan 8.290 nan 0.000 0.489 237 A N 0.664 123.369 122.820 -0.192 0.000 2.566 237 A HA 0.515 4.835 4.320 -0.001 0.000 0.245 237 A C 1.413 178.921 177.584 -0.126 0.000 1.056 237 A CA 1.461 53.404 52.037 -0.158 0.000 0.757 237 A CB 0.074 18.962 19.000 -0.187 0.000 0.979 237 A HN 0.695 nan 8.150 nan 0.000 0.508 238 R N 1.689 122.123 120.500 -0.109 0.000 2.081 238 R HA -0.037 4.303 4.340 -0.001 0.000 0.235 238 R C 0.582 176.803 176.300 -0.130 0.000 1.131 238 R CA 2.041 58.076 56.100 -0.109 0.000 0.960 238 R CB -0.225 30.008 30.300 -0.112 0.000 0.856 238 R HN 0.896 nan 8.270 nan 0.000 0.436 239 V N -3.940 115.870 119.914 -0.174 0.000 3.130 239 V HA 0.888 5.008 4.120 -0.001 0.000 0.310 239 V C -0.442 175.631 176.094 -0.034 0.000 1.158 239 V CA -0.598 61.565 62.300 -0.229 0.000 1.029 239 V CB 1.759 33.112 31.823 -0.785 0.000 1.057 239 V HN 0.150 nan 8.190 nan 0.000 0.436 240 G N -1.022 107.878 108.800 0.166 0.000 2.696 240 G HA2 0.648 4.608 3.960 -0.001 0.000 0.295 240 G HA3 0.648 4.608 3.960 -0.001 0.000 0.295 240 G C -1.581 173.640 174.900 0.536 0.000 1.398 240 G CA -0.293 44.992 45.100 0.308 0.000 0.920 240 G HN 1.451 nan 8.290 nan 0.000 0.492 241 C N 0.790 120.320 119.300 0.384 0.000 2.701 241 C HA 0.700 5.160 4.460 -0.001 0.000 0.336 241 C C -0.459 174.593 174.990 0.105 0.000 1.123 241 C CA -0.688 58.494 59.018 0.273 0.000 1.326 241 C CB 0.282 28.148 27.740 0.210 0.000 1.833 241 C HN 1.012 nan 8.230 nan 0.000 0.473 242 C N 6.620 125.981 119.300 0.103 0.000 2.294 242 C HA 0.746 5.205 4.460 -0.001 0.000 0.319 242 C C 0.543 175.550 174.990 0.028 0.000 1.164 242 C CA -0.172 58.846 59.018 0.000 0.000 1.497 242 C CB -0.798 26.858 27.740 -0.140 0.000 2.061 242 C HN 1.044 nan 8.230 nan 0.000 0.438 243 S N 4.791 120.479 115.700 -0.021 0.000 2.584 243 S HA 0.575 5.044 4.470 -0.001 0.000 0.273 243 S C -0.563 173.979 174.600 -0.098 0.000 1.311 243 S CA -0.244 57.919 58.200 -0.063 0.000 1.034 243 S CB 1.055 64.221 63.200 -0.057 0.000 0.939 243 S HN 0.782 nan 8.310 nan 0.000 0.513 244 E N 2.203 122.248 120.200 -0.259 0.000 2.518 244 E HA 0.233 4.583 4.350 -0.001 0.000 0.240 244 E C -0.543 175.875 176.600 -0.303 0.000 0.996 244 E CA -0.418 55.766 56.400 -0.361 0.000 0.768 244 E CB 1.445 30.592 29.700 -0.920 0.000 1.329 244 E HN 0.852 nan 8.360 nan 0.000 0.408 245 T N -0.057 114.387 114.554 -0.183 0.000 2.910 245 T HA 0.456 4.806 4.350 -0.001 0.000 0.293 245 T C -2.450 172.054 174.700 -0.325 0.000 1.015 245 T CA -1.988 59.976 62.100 -0.226 0.000 1.094 245 T CB 1.165 69.945 68.868 -0.147 0.000 0.968 245 T HN -0.015 nan 8.240 nan 0.000 0.521 246 P HA 0.288 nan 4.420 nan 0.000 0.287 246 P C 1.047 178.105 177.300 -0.402 0.000 1.294 246 P CA -0.393 62.472 63.100 -0.392 0.000 0.776 246 P CB 0.808 32.255 31.700 -0.421 0.000 0.889 247 G N 2.948 111.584 108.800 -0.274 0.000 2.509 247 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.218 247 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.218 247 G C 0.838 175.665 174.900 -0.122 0.000 1.124 247 G CA 0.322 45.253 45.100 -0.281 0.000 0.776 247 G HN 0.437 nan 8.290 nan 0.000 0.547 248 Q N 0.561 120.316 119.800 -0.074 0.000 2.259 248 Q HA 0.197 4.536 4.340 -0.001 0.000 0.228 248 Q C 0.256 176.240 176.000 -0.028 0.000 0.909 248 Q CA 0.483 56.296 55.803 0.017 0.000 0.948 248 Q CB 0.185 28.939 28.738 0.027 0.000 1.041 248 Q HN 0.465 nan 8.270 nan 0.000 0.445 249 Q N 0.068 119.798 119.800 -0.117 0.000 2.496 249 Q HA 0.503 4.843 4.340 -0.001 0.000 0.286 249 Q C -2.479 173.485 176.000 -0.060 0.000 1.103 249 Q CA -2.191 53.569 55.803 -0.071 0.000 0.813 249 Q CB 1.396 30.006 28.738 -0.213 0.000 1.444 249 Q HN -0.032 nan 8.270 nan 0.000 0.443 250 P HA -0.009 nan 4.420 nan 0.000 0.264 250 P C 0.758 178.010 177.300 -0.080 0.000 1.193 250 P CA -0.040 63.067 63.100 0.013 0.000 0.763 250 P CB 0.449 32.186 31.700 0.061 0.000 0.810 251 L N 3.578 124.702 121.223 -0.164 0.000 2.043 251 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 251 L C 1.494 178.298 176.870 -0.110 0.000 1.075 251 L CA 2.119 56.813 54.840 -0.243 0.000 0.752 251 L CB -0.769 41.191 42.059 -0.165 0.000 0.891 251 L HN 0.304 nan 8.230 nan 0.000 0.432 252 D N -1.146 119.218 120.400 -0.060 0.000 2.178 252 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 252 D C 2.204 178.475 176.300 -0.047 0.000 0.980 252 D CA 0.841 54.803 54.000 -0.063 0.000 0.842 252 D CB -0.066 40.688 40.800 -0.075 0.000 0.948 252 D HN 0.466 nan 8.370 nan 0.000 0.472 253 Q N 0.372 120.186 119.800 0.024 0.000 2.119 253 Q HA -0.045 4.295 4.340 -0.001 0.000 0.201 253 Q C 2.259 178.309 176.000 0.083 0.000 0.972 253 Q CA 0.817 56.669 55.803 0.082 0.000 0.847 253 Q CB -0.183 28.684 28.738 0.216 0.000 0.903 253 Q HN 0.319 nan 8.270 nan 0.000 0.433 254 R N 0.093 120.680 120.500 0.145 0.000 2.092 254 R HA -0.000 4.339 4.340 -0.001 0.000 0.231 254 R C 2.367 178.650 176.300 -0.028 0.000 1.119 254 R CA 0.833 56.981 56.100 0.080 0.000 0.970 254 R CB -0.233 29.991 30.300 -0.127 0.000 0.864 254 R HN 0.212 nan 8.270 nan 0.000 0.440 255 I N 0.519 121.071 120.570 -0.030 0.000 2.179 255 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 255 I C 1.975 178.063 176.117 -0.049 0.000 1.088 255 I CA 1.350 62.669 61.300 0.031 0.000 1.357 255 I CB -0.175 37.880 38.000 0.092 0.000 1.051 255 I HN 0.143 nan 8.210 nan 0.000 0.409 256 L N 0.282 121.392 121.223 -0.188 0.000 2.093 256 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 256 L C 2.810 179.375 176.870 -0.507 0.000 1.085 256 L CA 1.120 55.808 54.840 -0.253 0.000 0.755 256 L CB -0.722 41.224 42.059 -0.189 0.000 0.904 256 L HN 0.223 nan 8.230 nan 0.000 0.435 257 A N 0.140 122.467 122.820 -0.821 0.000 1.902 257 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 257 A C 2.129 179.571 177.584 -0.236 0.000 1.181 257 A CA 1.708 53.254 52.037 -0.818 0.000 0.623 257 A CB -0.567 18.171 19.000 -0.437 0.000 0.818 257 A HN 0.427 nan 8.150 nan 0.000 0.443 258 N N 0.270 118.902 118.700 -0.113 0.000 2.084 258 N HA -0.147 4.593 4.740 -0.001 0.000 0.190 258 N C 2.006 177.514 175.510 -0.003 0.000 1.030 258 N CA 1.542 54.573 53.050 -0.031 0.000 0.849 258 N CB -0.370 38.125 38.487 0.013 0.000 1.012 258 N HN 0.460 nan 8.380 nan 0.000 0.423 259 A N 1.164 124.030 122.820 0.078 0.000 1.933 259 A HA 0.005 4.324 4.320 -0.001 0.000 0.218 259 A C 2.393 180.077 177.584 0.167 0.000 1.175 259 A CA 1.795 53.956 52.037 0.207 0.000 0.628 259 A CB -0.659 18.584 19.000 0.405 0.000 0.814 259 A HN 0.350 nan 8.150 nan 0.000 0.444 260 A N 0.195 123.072 122.820 0.096 0.000 1.877 260 A HA 0.314 4.633 4.320 -0.001 0.000 0.216 260 A C 1.832 179.468 177.584 0.087 0.000 1.186 260 A CA 1.427 53.539 52.037 0.126 0.000 0.620 260 A CB -1.253 17.857 19.000 0.182 0.000 0.822 260 A HN 1.179 nan 8.150 nan 0.000 0.443 264 T N 1.675 116.315 114.554 0.143 0.000 2.777 264 T HA -0.033 4.316 4.350 -0.001 0.000 0.266 264 T C 1.628 176.412 174.700 0.139 0.000 1.040 264 T CA 1.211 63.378 62.100 0.110 0.000 1.141 264 T CB -0.364 68.543 68.868 0.064 0.000 0.868 264 T HN 0.223 nan 8.240 nan 0.000 0.444 265 F N 2.094 122.044 119.950 -0.002 0.000 2.065 265 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 265 F C 2.215 178.089 175.800 0.124 0.000 1.112 265 F CA 1.133 59.166 58.000 0.056 0.000 1.212 265 F CB -0.670 38.344 39.000 0.024 0.000 0.975 265 F HN -0.081 nan 8.300 nan 0.000 0.476 266 V N 0.620 120.604 119.914 0.116 0.000 2.427 266 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 266 V C 1.186 177.291 176.094 0.020 0.000 1.051 266 V CA 1.311 63.633 62.300 0.037 0.000 1.048 266 V CB -0.932 31.034 31.823 0.237 0.000 0.666 266 V HN 0.272 nan 8.190 nan 0.000 0.456 270 A N 1.266 124.054 122.820 -0.053 0.000 3.105 270 A HA 0.690 5.009 4.320 -0.001 0.000 0.336 270 A C -2.624 174.964 177.584 0.006 0.000 1.042 270 A CA -1.100 50.930 52.037 -0.012 0.000 0.851 270 A CB -0.190 18.818 19.000 0.013 0.000 1.068 270 A HN -0.134 nan 8.150 nan 0.000 0.477 271 P HA 0.018 nan 4.420 nan 0.000 0.266 271 P C 0.821 178.130 177.300 0.015 0.000 1.193 271 P CA 0.228 63.336 63.100 0.013 0.000 0.770 271 P CB 0.655 32.361 31.700 0.011 0.000 0.836 272 E N 1.086 121.296 120.200 0.018 0.000 2.130 272 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 272 E C 1.038 177.642 176.600 0.006 0.000 0.998 272 E CA 1.202 57.610 56.400 0.014 0.000 0.806 272 E CB -0.286 29.423 29.700 0.015 0.000 0.738 272 E HN 0.452 nan 8.360 nan 0.000 0.459 273 L N 1.051 122.278 121.223 0.007 0.000 2.653 273 L HA 0.125 4.464 4.340 -0.001 0.000 0.231 273 L C 0.906 177.778 176.870 0.005 0.000 1.153 273 L CA -0.516 54.327 54.840 0.004 0.000 0.933 273 L CB 0.016 42.078 42.059 0.004 0.000 1.175 273 L HN 0.028 nan 8.230 nan 0.000 0.473 274 S N 0.000 115.704 115.700 0.007 0.000 2.498 274 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 274 S CA 0.000 58.204 58.200 0.007 0.000 1.107 274 S CB 0.000 63.204 63.200 0.007 0.000 0.593 274 S HN 0.000 nan 8.310 nan 0.000 0.517