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 2b0d_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKXXE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATXXXSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.455 174.600 -0.241 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 2 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 3 L N 1.608 122.503 121.223 -0.546 0.000 1.989 3 L HA 0.157 4.532 4.340 0.059 0.000 0.211 3 L C 2.675 179.370 176.870 -0.291 0.000 1.071 3 L CA 2.465 56.836 54.840 -0.781 0.000 0.749 3 L CB -0.886 40.872 42.059 -0.501 0.000 0.890 3 L HN 0.875 nan 8.230 nan 0.000 0.431 4 R N -0.443 119.939 120.500 -0.196 0.000 2.080 4 R HA -0.188 4.188 4.340 0.059 0.000 0.236 4 R C 2.432 178.538 176.300 -0.325 0.000 1.137 4 R CA 2.087 57.927 56.100 -0.433 0.000 0.943 4 R CB -0.472 29.476 30.300 -0.586 0.000 0.846 4 R HN 0.722 nan 8.270 nan 0.000 0.431 5 S N 0.157 115.732 115.700 -0.208 0.000 2.368 5 S HA -0.122 4.384 4.470 0.059 0.000 0.224 5 S C 1.504 176.047 174.600 -0.095 0.000 1.029 5 S CA 1.335 59.448 58.200 -0.145 0.000 0.988 5 S CB -0.271 62.873 63.200 -0.093 0.000 0.838 5 S HN 0.321 nan 8.310 nan 0.000 0.462 6 D N 1.439 121.805 120.400 -0.057 0.000 2.117 6 D HA -0.011 4.665 4.640 0.059 0.000 0.197 6 D C 1.905 178.197 176.300 -0.013 0.000 0.987 6 D CA 0.831 54.840 54.000 0.014 0.000 0.829 6 D CB -0.553 40.334 40.800 0.146 0.000 0.961 6 D HN 0.328 nan 8.370 nan 0.000 0.460 7 L N 1.114 122.301 121.223 -0.061 0.000 1.994 7 L HA -0.119 4.256 4.340 0.059 0.000 0.208 7 L C 2.164 178.995 176.870 -0.065 0.000 1.071 7 L CA 1.453 56.258 54.840 -0.058 0.000 0.745 7 L CB -0.786 41.232 42.059 -0.069 0.000 0.892 7 L HN 0.031 nan 8.230 nan 0.000 0.431 8 I N -0.349 120.153 120.570 -0.114 0.000 2.208 8 I HA -0.371 3.835 4.170 0.059 0.000 0.245 8 I C 2.194 178.300 176.117 -0.020 0.000 1.097 8 I CA 1.894 63.140 61.300 -0.090 0.000 1.363 8 I CB -0.731 37.186 38.000 -0.138 0.000 1.051 8 I HN 0.446 nan 8.210 nan 0.000 0.413 9 N N 0.890 119.575 118.700 -0.025 0.000 2.069 9 N HA -0.199 4.577 4.740 0.059 0.000 0.191 9 N C 2.039 177.587 175.510 0.063 0.000 1.031 9 N CA 1.305 54.363 53.050 0.013 0.000 0.852 9 N CB -0.210 38.277 38.487 -0.000 0.000 1.018 9 N HN 0.368 nan 8.380 nan 0.000 0.423 10 A N 1.528 124.370 122.820 0.036 0.000 1.865 10 A HA -0.132 4.223 4.320 0.059 0.000 0.217 10 A C 2.204 179.816 177.584 0.047 0.000 1.191 10 A CA 1.190 53.248 52.037 0.035 0.000 0.623 10 A CB -0.886 18.122 19.000 0.013 0.000 0.826 10 A HN 0.175 nan 8.150 nan 0.000 0.444 11 L N -2.298 118.950 121.223 0.041 0.000 2.042 11 L HA -0.216 4.159 4.340 0.059 0.000 0.210 11 L C 2.622 179.550 176.870 0.098 0.000 1.076 11 L CA 1.977 56.852 54.840 0.058 0.000 0.749 11 L CB -0.751 41.310 42.059 0.004 0.000 0.893 11 L HN 0.595 nan 8.230 nan 0.000 0.432 12 Y N 1.127 121.422 120.300 -0.008 0.000 2.181 12 Y HA -0.299 4.286 4.550 0.059 0.000 0.288 12 Y C 2.301 178.212 175.900 0.018 0.000 1.146 12 Y CA 1.869 59.970 58.100 0.002 0.000 1.164 12 Y CB -0.123 38.332 38.460 -0.008 0.000 0.982 12 Y HN 0.219 nan 8.280 nan 0.000 0.515 13 D N -0.010 120.478 120.400 0.146 0.000 2.117 13 D HA -0.166 4.509 4.640 0.059 0.000 0.198 13 D C 2.085 178.366 176.300 -0.032 0.000 0.982 13 D CA 1.316 55.347 54.000 0.051 0.000 0.828 13 D CB -0.243 40.606 40.800 0.082 0.000 0.967 13 D HN 0.454 nan 8.370 nan 0.000 0.464 14 E N 0.720 120.940 120.200 0.034 0.000 2.017 14 E HA -0.154 4.231 4.350 0.059 0.000 0.193 14 E C 1.879 178.657 176.600 0.295 0.000 0.997 14 E CA 0.433 56.897 56.400 0.107 0.000 0.804 14 E CB -0.377 29.326 29.700 0.005 0.000 0.757 14 E HN 0.290 nan 8.360 nan 0.000 0.448 15 N N 0.651 119.542 118.700 0.319 0.000 2.258 15 N HA -0.237 4.539 4.740 0.059 0.000 0.187 15 N C 1.819 177.309 175.510 -0.034 0.000 1.012 15 N CA 1.233 54.413 53.050 0.217 0.000 0.870 15 N CB 0.080 38.596 38.487 0.049 0.000 0.977 15 N HN 0.092 nan 8.380 nan 0.000 0.434 16 Q N 0.317 120.018 119.800 -0.165 0.000 2.212 16 Q HA 0.030 4.406 4.340 0.059 0.000 0.199 16 Q C 2.171 178.065 176.000 -0.177 0.000 0.950 16 Q CA 1.793 57.455 55.803 -0.236 0.000 0.863 16 Q CB -0.018 28.508 28.738 -0.353 0.000 0.944 16 Q HN 0.416 nan 8.270 nan 0.000 0.465 17 K N -1.039 119.216 120.400 -0.243 0.000 2.262 17 K HA 0.091 4.446 4.320 0.059 0.000 0.200 17 K C -0.201 176.044 176.600 -0.591 0.000 1.049 17 K CA 0.904 56.878 56.287 -0.523 0.000 0.979 17 K CB 0.092 32.072 32.500 -0.866 0.000 0.773 17 K HN 0.238 nan 8.250 nan 0.000 0.474 18 Y N 0.427 120.833 120.300 0.175 0.000 2.409 18 Y HA 0.460 5.045 4.550 0.057 0.000 0.343 18 Y C -0.852 175.145 175.900 0.161 0.000 0.973 18 Y CA -2.279 55.952 58.100 0.218 0.000 1.064 18 Y CB 1.964 40.630 38.460 0.342 0.000 1.207 18 Y HN 0.054 nan 8.280 nan 0.000 0.452 19 D N 2.490 123.070 120.400 0.300 0.000 2.441 19 D HA 0.267 4.943 4.640 0.059 0.000 0.231 19 D C -0.676 175.758 176.300 0.224 0.000 1.073 19 D CA -0.236 53.908 54.000 0.240 0.000 0.850 19 D CB 2.267 43.194 40.800 0.213 0.000 1.062 19 D HN 0.239 nan 8.370 nan 0.000 0.524 20 V N 2.116 122.139 119.914 0.181 0.000 2.585 20 V HA -0.037 4.119 4.120 0.059 0.000 0.296 20 V C 1.537 177.707 176.094 0.127 0.000 1.035 20 V CA 0.084 62.466 62.300 0.136 0.000 1.084 20 V CB 0.899 32.753 31.823 0.053 0.000 0.953 20 V HN 0.841 nan 8.190 nan 0.000 0.483 21 C N 2.210 121.537 119.300 0.044 0.000 3.757 21 C HA 0.762 5.257 4.460 0.059 0.000 0.358 21 C C 0.725 175.685 174.990 -0.050 0.000 1.484 21 C CA 0.119 59.116 59.018 -0.035 0.000 1.862 21 C CB -0.621 27.073 27.740 -0.077 0.000 2.654 21 C HN 1.046 nan 8.230 nan 0.000 0.699 22 G N 1.142 109.937 108.800 -0.009 0.000 2.451 22 G HA2 0.527 4.522 3.960 0.059 0.000 0.292 22 G HA3 0.527 4.522 3.960 0.059 0.000 0.292 22 G C -1.472 173.457 174.900 0.047 0.000 1.427 22 G CA -0.303 44.806 45.100 0.016 0.000 0.792 22 G HN 0.887 nan 8.290 nan 0.000 0.498 23 I N -1.278 119.346 120.570 0.090 0.000 2.428 23 I HA 0.847 5.052 4.170 0.059 0.000 0.296 23 I C -0.517 175.693 176.117 0.154 0.000 0.985 23 I CA -1.046 60.307 61.300 0.089 0.000 1.260 23 I CB 1.896 39.925 38.000 0.048 0.000 1.389 23 I HN 0.520 nan 8.210 nan 0.000 0.484 24 I N 4.678 125.314 120.570 0.110 0.000 2.530 24 I HA 0.472 4.677 4.170 0.059 0.000 0.297 24 I C 0.136 176.321 176.117 0.113 0.000 1.011 24 I CA -0.301 61.073 61.300 0.124 0.000 1.107 24 I CB 2.009 40.052 38.000 0.072 0.000 1.285 24 I HN 0.941 nan 8.210 nan 0.000 0.436 25 S N 5.163 120.951 115.700 0.146 0.000 2.651 25 S HA 0.539 5.044 4.470 0.059 0.000 0.291 25 S C 1.009 175.651 174.600 0.070 0.000 1.141 25 S CA -0.152 58.115 58.200 0.111 0.000 1.027 25 S CB 1.769 65.070 63.200 0.169 0.000 1.043 25 S HN 0.824 nan 8.310 nan 0.000 0.530 26 A N 0.814 123.662 122.820 0.047 0.000 2.084 26 A HA -0.106 4.250 4.320 0.059 0.000 0.221 26 A C 1.621 179.225 177.584 0.033 0.000 1.161 26 A CA 1.778 53.834 52.037 0.033 0.000 0.653 26 A CB -0.885 18.129 19.000 0.023 0.000 0.802 26 A HN 0.872 nan 8.150 nan 0.000 0.457 27 E N -1.860 118.366 120.200 0.043 0.000 2.478 27 E HA 0.324 4.709 4.350 0.059 0.000 0.194 27 E C 1.317 177.936 176.600 0.032 0.000 1.045 27 E CA 0.760 57.181 56.400 0.035 0.000 0.868 27 E CB -0.022 29.702 29.700 0.040 0.000 0.885 27 E HN 0.749 nan 8.360 nan 0.000 0.505 28 G N 0.722 109.546 108.800 0.040 0.000 2.176 28 G HA2 -0.313 3.683 3.960 0.059 0.000 0.232 28 G HA3 -0.313 3.683 3.960 0.059 0.000 0.232 28 G C 0.309 175.224 174.900 0.025 0.000 0.986 28 G CA 0.063 45.181 45.100 0.031 0.000 0.643 28 G HN 0.208 nan 8.290 nan 0.000 0.522 29 K N 0.730 121.148 120.400 0.030 0.000 2.276 29 K HA 0.617 4.973 4.320 0.059 0.000 0.283 29 K C -0.108 176.477 176.600 -0.024 0.000 1.044 29 K CA -0.493 55.767 56.287 -0.045 0.000 0.944 29 K CB 0.254 32.689 32.500 -0.107 0.000 1.012 29 K HN 0.262 nan 8.250 nan 0.000 0.472 30 I N 4.720 125.235 120.570 -0.092 0.000 2.404 30 I HA 0.212 4.417 4.170 0.059 0.000 0.293 30 I C -1.008 175.056 176.117 -0.089 0.000 0.992 30 I CA -1.001 60.312 61.300 0.020 0.000 1.149 30 I CB 1.030 39.072 38.000 0.070 0.000 1.315 30 I HN 0.475 nan 8.210 nan 0.000 0.446 31 Y N 6.982 127.329 120.300 0.078 0.000 2.331 31 Y HA 0.410 4.997 4.550 0.061 0.000 0.338 31 Y C -2.066 173.874 175.900 0.068 0.000 0.992 31 Y CA -2.927 55.220 58.100 0.077 0.000 1.121 31 Y CB 0.535 39.014 38.460 0.031 0.000 1.184 31 Y HN 0.363 nan 8.280 nan 0.000 0.469 32 P HA 0.069 nan 4.420 nan 0.000 0.271 32 P C -0.584 176.751 177.300 0.058 0.000 1.244 32 P CA -0.065 63.096 63.100 0.101 0.000 0.793 32 P CB 1.355 33.131 31.700 0.126 0.000 0.984 33 L N -0.084 121.134 121.223 -0.009 0.000 2.375 33 L HA 0.533 4.908 4.340 0.059 0.000 0.268 33 L C 1.437 178.271 176.870 -0.059 0.000 1.058 33 L CA -0.688 54.126 54.840 -0.043 0.000 0.803 33 L CB 0.842 42.853 42.059 -0.079 0.000 1.212 33 L HN 0.439 nan 8.230 nan 0.000 0.451 34 G N -0.445 108.310 108.800 -0.076 0.000 2.562 34 G HA2 0.352 4.347 3.960 0.059 0.000 0.275 34 G HA3 0.352 4.347 3.960 0.059 0.000 0.275 34 G C 0.255 175.084 174.900 -0.119 0.000 1.196 34 G CA -0.273 44.780 45.100 -0.079 0.000 0.908 34 G HN 0.678 nan 8.290 nan 0.000 0.524 35 S N -0.732 114.906 115.700 -0.103 0.000 2.588 35 S HA 0.207 4.713 4.470 0.059 0.000 0.245 35 S C -0.003 174.533 174.600 -0.107 0.000 1.021 35 S CA -0.523 57.605 58.200 -0.120 0.000 1.006 35 S CB -0.150 63.013 63.200 -0.062 0.000 0.830 35 S HN 0.735 nan 8.310 nan 0.000 0.468 36 D N 0.300 120.630 120.400 -0.116 0.000 2.272 36 D HA 0.221 4.897 4.640 0.059 0.000 0.247 36 D C 0.330 176.584 176.300 -0.076 0.000 0.990 36 D CA -0.531 53.427 54.000 -0.070 0.000 0.931 36 D CB 1.272 42.034 40.800 -0.063 0.000 1.195 36 D HN -0.062 nan 8.370 nan 0.000 0.477 37 T N 0.473 115.058 114.554 0.053 0.000 2.759 37 T HA -0.201 4.184 4.350 0.059 0.000 0.269 37 T C 2.159 176.858 174.700 -0.002 0.000 1.042 37 T CA 2.706 64.871 62.100 0.109 0.000 1.140 37 T CB -0.450 68.563 68.868 0.242 0.000 0.864 37 T HN 0.693 nan 8.240 nan 0.000 0.455 38 K N 1.047 121.439 120.400 -0.013 0.000 2.074 38 K HA -0.096 4.260 4.320 0.059 0.000 0.209 38 K C 2.479 179.032 176.600 -0.078 0.000 1.048 38 K CA 1.798 58.068 56.287 -0.028 0.000 0.926 38 K CB -1.400 31.086 32.500 -0.024 0.000 0.713 38 K HN 0.370 nan 8.250 nan 0.000 0.444 39 V N 0.816 120.655 119.914 -0.125 0.000 2.273 39 V HA -0.096 4.059 4.120 0.059 0.000 0.242 39 V C 2.536 178.451 176.094 -0.299 0.000 1.035 39 V CA 1.384 63.580 62.300 -0.174 0.000 1.013 39 V CB -0.368 31.355 31.823 -0.167 0.000 0.652 39 V HN 0.502 nan 8.190 nan 0.000 0.452 40 L N 1.112 122.072 121.223 -0.439 0.000 2.043 40 L HA -0.221 4.155 4.340 0.059 0.000 0.212 40 L C 2.813 179.170 176.870 -0.856 0.000 1.075 40 L CA 2.045 56.367 54.840 -0.863 0.000 0.752 40 L CB -0.821 40.583 42.059 -1.091 0.000 0.891 40 L HN 0.599 nan 8.230 nan 0.000 0.432 41 S N -1.447 114.056 115.700 -0.328 0.000 2.370 41 S HA -0.219 4.286 4.470 0.059 0.000 0.226 41 S C 1.931 176.470 174.600 -0.102 0.000 1.033 41 S CA 1.849 60.000 58.200 -0.082 0.000 1.011 41 S CB -0.866 62.373 63.200 0.064 0.000 0.852 41 S HN 0.371 nan 8.310 nan 0.000 0.457 42 T N 2.777 117.251 114.554 -0.134 0.000 2.746 42 T HA 0.044 4.430 4.350 0.059 0.000 0.267 42 T C 1.716 176.350 174.700 -0.110 0.000 1.039 42 T CA 1.388 63.437 62.100 -0.085 0.000 1.142 42 T CB -0.369 68.447 68.868 -0.085 0.000 0.866 42 T HN 0.287 nan 8.240 nan 0.000 0.444 43 I N 0.798 121.215 120.570 -0.255 0.000 2.226 43 I HA -0.048 4.158 4.170 0.059 0.000 0.245 43 I C 2.012 178.051 176.117 -0.130 0.000 1.100 43 I CA 0.985 62.138 61.300 -0.246 0.000 1.374 43 I CB -1.406 36.333 38.000 -0.435 0.000 1.057 43 I HN 0.176 nan 8.210 nan 0.000 0.413 44 F N 1.513 121.305 119.950 -0.263 0.000 2.186 44 F HA -0.106 4.454 4.527 0.055 0.000 0.299 44 F C 2.545 178.212 175.800 -0.221 0.000 1.090 44 F CA 0.722 58.420 58.000 -0.502 0.000 1.307 44 F CB -1.151 37.334 39.000 -0.859 0.000 1.019 44 F HN 0.253 nan 8.300 nan 0.000 0.489 45 E N 0.301 120.580 120.200 0.131 0.000 2.047 45 E HA -0.176 4.210 4.350 0.059 0.000 0.191 45 E C 2.341 179.084 176.600 0.238 0.000 0.987 45 E CA 1.184 57.715 56.400 0.218 0.000 0.799 45 E CB -0.503 29.308 29.700 0.185 0.000 0.752 45 E HN 0.347 nan 8.360 nan 0.000 0.449 46 L N 0.213 121.540 121.223 0.173 0.000 2.131 46 L HA -0.146 4.230 4.340 0.059 0.000 0.210 46 L C 2.472 179.458 176.870 0.193 0.000 1.092 46 L CA 0.784 55.721 54.840 0.162 0.000 0.759 46 L CB -0.392 41.728 42.059 0.102 0.000 0.903 46 L HN 0.105 nan 8.230 nan 0.000 0.435 47 F N 0.745 120.726 119.950 0.052 0.000 2.146 47 F HA -0.201 4.356 4.527 0.051 0.000 0.298 47 F C 2.554 178.399 175.800 0.074 0.000 1.096 47 F CA 1.702 59.735 58.000 0.056 0.000 1.275 47 F CB -0.051 38.984 39.000 0.059 0.000 1.008 47 F HN -0.061 nan 8.300 nan 0.000 0.480 48 S N 0.401 116.228 115.700 0.211 0.000 2.387 48 S HA -0.126 4.380 4.470 0.059 0.000 0.226 48 S C 2.066 176.633 174.600 -0.054 0.000 1.026 48 S CA 0.768 59.027 58.200 0.099 0.000 0.972 48 S CB -0.434 62.892 63.200 0.210 0.000 0.814 48 S HN 0.380 nan 8.310 nan 0.000 0.477 49 R N 1.699 122.220 120.500 0.034 0.000 2.113 49 R HA -0.139 4.236 4.340 0.059 0.000 0.244 49 R C -1.129 175.157 176.300 -0.024 0.000 1.142 49 R CA 1.864 57.984 56.100 0.033 0.000 0.953 49 R CB -1.313 29.167 30.300 0.299 0.000 0.860 49 R HN 0.322 nan 8.270 nan 0.000 0.438 50 P HA -0.065 nan 4.420 nan 0.000 0.217 50 P C 1.163 178.422 177.300 -0.068 0.000 1.151 50 P CA 1.217 64.292 63.100 -0.041 0.000 0.828 50 P CB -0.038 31.623 31.700 -0.064 0.000 0.788 51 I N -1.032 119.474 120.570 -0.108 0.000 2.142 51 I HA -0.221 3.984 4.170 0.059 0.000 0.240 51 I C 2.345 178.408 176.117 -0.090 0.000 1.078 51 I CA 1.470 62.712 61.300 -0.096 0.000 1.343 51 I CB -0.871 37.060 38.000 -0.114 0.000 1.046 51 I HN -0.162 nan 8.210 nan 0.000 0.405 52 I N 1.000 121.475 120.570 -0.159 0.000 2.248 52 I HA -0.326 3.879 4.170 0.059 0.000 0.248 52 I C 2.102 178.149 176.117 -0.116 0.000 1.107 52 I CA 1.880 63.054 61.300 -0.210 0.000 1.373 52 I CB -0.632 37.044 38.000 -0.539 0.000 1.055 52 I HN 0.339 nan 8.210 nan 0.000 0.418 53 N N 0.519 119.170 118.700 -0.081 0.000 2.216 53 N HA -0.153 4.623 4.740 0.059 0.000 0.183 53 N C 2.120 177.636 175.510 0.010 0.000 1.017 53 N CA 1.844 54.890 53.050 -0.006 0.000 0.861 53 N CB -0.140 38.360 38.487 0.022 0.000 0.986 53 N HN 0.285 nan 8.380 nan 0.000 0.428 54 K N 1.277 121.676 120.400 -0.002 0.000 1.973 54 K HA -0.066 4.289 4.320 0.059 0.000 0.212 54 K C 1.734 178.356 176.600 0.038 0.000 1.047 54 K CA 1.449 57.743 56.287 0.011 0.000 0.937 54 K CB -1.356 31.144 32.500 -0.000 0.000 0.721 54 K HN 0.048 nan 8.250 nan 0.000 0.440 55 I N 1.635 122.232 120.570 0.046 0.000 2.145 55 I HA -0.264 3.941 4.170 0.059 0.000 0.244 55 I C 2.904 179.130 176.117 0.182 0.000 1.075 55 I CA 1.817 63.185 61.300 0.114 0.000 1.332 55 I CB -1.620 36.428 38.000 0.080 0.000 1.033 55 I HN 0.451 nan 8.210 nan 0.000 0.410 56 A N 0.625 123.507 122.820 0.103 0.000 1.940 56 A HA -0.250 4.106 4.320 0.059 0.000 0.219 56 A C 2.488 180.187 177.584 0.191 0.000 1.176 56 A CA 2.647 54.767 52.037 0.138 0.000 0.631 56 A CB -1.076 17.974 19.000 0.082 0.000 0.814 56 A HN 0.531 nan 8.150 nan 0.000 0.446 57 E N 0.210 120.476 120.200 0.109 0.000 2.110 57 E HA -0.226 4.160 4.350 0.059 0.000 0.193 57 E C 2.026 178.657 176.600 0.052 0.000 0.988 57 E CA 1.823 58.264 56.400 0.068 0.000 0.804 57 E CB -0.681 29.039 29.700 0.033 0.000 0.745 57 E HN 0.802 nan 8.360 nan 0.000 0.458 58 K N -0.540 119.888 120.400 0.046 0.000 2.063 58 K HA -0.185 4.170 4.320 0.059 0.000 0.208 58 K C 1.625 178.131 176.600 -0.157 0.000 1.048 58 K CA 1.615 57.858 56.287 -0.074 0.000 0.928 58 K CB -0.215 32.211 32.500 -0.124 0.000 0.713 58 K HN 0.592 nan 8.250 nan 0.000 0.442 59 H N -1.030 118.112 119.070 0.121 0.000 2.524 59 H HA 0.120 4.711 4.556 0.059 0.000 0.280 59 H C 0.650 176.076 175.328 0.164 0.000 1.018 59 H CA 0.612 56.775 56.048 0.192 0.000 1.165 59 H CB 0.610 30.555 29.762 0.305 0.000 1.411 59 H HN 0.579 nan 8.280 nan 0.000 0.569 60 G N 0.993 109.866 108.800 0.122 0.000 2.198 60 G HA2 -0.303 3.693 3.960 0.059 0.000 0.260 60 G HA3 -0.303 3.693 3.960 0.059 0.000 0.260 60 G C -0.541 174.262 174.900 -0.161 0.000 1.025 60 G CA -0.045 45.031 45.100 -0.041 0.000 0.769 60 G HN 0.373 nan 8.290 nan 0.000 0.507 61 Y N -0.674 119.603 120.300 -0.038 0.000 2.342 61 Y HA 0.644 5.230 4.550 0.061 0.000 0.334 61 Y C 1.148 176.957 175.900 -0.152 0.000 1.067 61 Y CA -1.048 56.988 58.100 -0.106 0.000 1.128 61 Y CB 1.072 39.504 38.460 -0.048 0.000 1.200 61 Y HN 0.147 nan 8.280 nan 0.000 0.464 62 I N 3.624 124.078 120.570 -0.192 0.000 2.428 62 I HA 0.267 4.472 4.170 0.059 0.000 0.289 62 I C -0.651 175.444 176.117 -0.036 0.000 1.019 62 I CA -0.634 60.534 61.300 -0.221 0.000 1.351 62 I CB 0.862 38.520 38.000 -0.569 0.000 1.412 62 I HN 0.216 nan 8.210 nan 0.000 0.513 63 V N 6.019 125.981 119.914 0.080 0.000 2.435 63 V HA 0.392 4.548 4.120 0.059 0.000 0.290 63 V C -0.215 176.012 176.094 0.223 0.000 1.030 63 V CA -0.570 61.842 62.300 0.187 0.000 0.881 63 V CB 1.593 33.535 31.823 0.198 0.000 0.983 63 V HN 0.697 nan 8.190 nan 0.000 0.445 64 E N 2.907 123.271 120.200 0.274 0.000 2.256 64 E HA 0.502 4.888 4.350 0.059 0.000 0.268 64 E C -1.138 175.547 176.600 0.142 0.000 0.877 64 E CA -0.629 55.912 56.400 0.235 0.000 0.757 64 E CB 2.743 32.646 29.700 0.338 0.000 1.183 64 E HN 0.711 nan 8.360 nan 0.000 0.418 65 E N 2.303 122.529 120.200 0.043 0.000 2.222 65 E HA 0.379 4.764 4.350 0.059 0.000 0.267 65 E C -2.387 174.179 176.600 -0.058 0.000 0.963 65 E CA -2.175 54.162 56.400 -0.104 0.000 0.837 65 E CB 1.196 30.788 29.700 -0.179 0.000 1.183 65 E HN 0.209 nan 8.360 nan 0.000 0.403 66 P HA 0.003 nan 4.420 nan 0.000 0.267 66 P C 0.100 177.355 177.300 -0.073 0.000 1.200 66 P CA 0.233 63.306 63.100 -0.044 0.000 0.772 66 P CB 0.554 32.246 31.700 -0.013 0.000 0.855 67 K N 0.243 120.586 120.400 -0.095 0.000 2.166 67 K HA 0.214 4.569 4.320 0.059 0.000 0.201 67 K C 1.389 177.900 176.600 -0.148 0.000 1.052 67 K CA 1.681 57.906 56.287 -0.103 0.000 0.969 67 K CB -1.174 31.268 32.500 -0.097 0.000 0.761 67 K HN 0.720 nan 8.250 nan 0.000 0.459 68 Q N -1.019 118.623 119.800 -0.264 0.000 2.193 68 Q HA 0.572 4.947 4.340 0.059 0.000 0.246 68 Q C 1.469 177.340 176.000 -0.215 0.000 0.959 68 Q CA 0.261 55.878 55.803 -0.310 0.000 0.904 68 Q CB 0.294 28.680 28.738 -0.588 0.000 1.238 68 Q HN 0.791 nan 8.270 nan 0.000 0.469 69 Q N 0.430 120.152 119.800 -0.130 0.000 2.432 69 Q HA 0.034 4.410 4.340 0.059 0.000 0.205 69 Q C 0.418 176.427 176.000 0.015 0.000 0.945 69 Q CA 1.057 56.830 55.803 -0.049 0.000 0.924 69 Q CB 0.164 28.882 28.738 -0.033 0.000 1.016 69 Q HN 0.733 nan 8.270 nan 0.000 0.503 70 N N 0.907 119.642 118.700 0.059 0.000 2.699 70 N HA 0.203 4.979 4.740 0.059 0.000 0.317 70 N C -1.537 174.190 175.510 0.361 0.000 1.661 70 N CA -0.110 53.036 53.050 0.161 0.000 0.979 70 N CB 0.485 39.046 38.487 0.123 0.000 1.329 70 N HN 0.433 nan 8.380 nan 0.000 0.497 71 H N -0.149 118.958 119.070 0.061 0.000 2.538 71 H HA 0.281 4.869 4.556 0.053 0.000 0.353 71 H C -0.995 174.392 175.328 0.099 0.000 1.109 71 H CA -0.547 55.550 56.048 0.083 0.000 1.192 71 H CB 1.235 31.014 29.762 0.028 0.000 1.555 71 H HN 0.194 nan 8.280 nan 0.000 0.518 72 Y N 5.205 125.513 120.300 0.013 0.000 2.352 72 Y HA 0.495 5.072 4.550 0.046 0.000 0.326 72 Y C -2.825 172.980 175.900 -0.159 0.000 1.166 72 Y CA -2.122 55.913 58.100 -0.108 0.000 1.182 72 Y CB 1.463 39.743 38.460 -0.300 0.000 1.216 72 Y HN 0.474 nan 8.280 nan 0.000 0.474 73 P HA 0.246 nan 4.420 nan 0.000 0.295 73 P C -0.601 176.487 177.300 -0.353 0.000 1.303 73 P CA -0.291 62.248 63.100 -0.935 0.000 0.907 73 P CB 1.936 32.741 31.700 -1.492 0.000 1.322 74 D N -0.630 119.628 120.400 -0.237 0.000 2.123 74 D HA -0.056 4.619 4.640 0.059 0.000 0.196 74 D C 0.160 176.024 176.300 -0.727 0.000 0.992 74 D CA 1.935 55.709 54.000 -0.376 0.000 0.833 74 D CB -0.283 40.424 40.800 -0.154 0.000 0.954 74 D HN 0.358 nan 8.370 nan 0.000 0.455 75 F N -0.824 119.100 119.950 -0.044 0.000 2.561 75 F HA 0.346 4.906 4.527 0.055 0.000 0.313 75 F C -0.010 175.790 175.800 0.000 0.000 1.126 75 F CA -0.856 57.147 58.000 0.005 0.000 0.918 75 F CB 2.241 41.258 39.000 0.028 0.000 1.199 75 F HN -0.514 nan 8.300 nan 0.000 0.444 76 T N 4.548 119.249 114.554 0.246 0.000 2.786 76 T HA 0.644 5.030 4.350 0.059 0.000 0.283 76 T C -0.828 174.038 174.700 0.277 0.000 0.992 76 T CA -0.448 61.814 62.100 0.271 0.000 0.954 76 T CB 0.761 69.836 68.868 0.345 0.000 0.934 76 T HN 0.173 nan 8.240 nan 0.000 0.440 77 L N 4.887 126.223 121.223 0.187 0.000 2.329 77 L HA 0.727 5.102 4.340 0.059 0.000 0.279 77 L C -0.740 176.331 176.870 0.335 0.000 1.014 77 L CA -0.800 54.163 54.840 0.204 0.000 0.814 77 L CB 0.937 42.983 42.059 -0.021 0.000 1.257 77 L HN 0.718 nan 8.230 nan 0.000 0.424 78 Y N 0.226 120.639 120.300 0.189 0.000 2.521 78 Y HA 0.592 5.176 4.550 0.056 0.000 0.328 78 Y C -1.267 174.564 175.900 -0.115 0.000 1.151 78 Y CA -1.582 56.540 58.100 0.036 0.000 1.054 78 Y CB 0.961 39.312 38.460 -0.181 0.000 1.338 78 Y HN 0.348 nan 8.280 nan 0.000 0.453 79 K N 3.641 123.840 120.400 -0.334 0.000 2.218 79 K HA 0.274 4.629 4.320 0.059 0.000 0.276 79 K C -2.321 174.138 176.600 -0.235 0.000 1.022 79 K CA -1.845 54.172 56.287 -0.451 0.000 0.946 79 K CB 1.449 33.696 32.500 -0.421 0.000 1.000 79 K HN 0.457 nan 8.250 nan 0.000 0.468 80 P HA -0.148 nan 4.420 nan 0.000 0.218 80 P C 1.187 178.471 177.300 -0.026 0.000 1.149 80 P CA 1.255 64.305 63.100 -0.082 0.000 0.817 80 P CB 0.247 31.886 31.700 -0.103 0.000 0.785 81 S N -1.022 114.634 115.700 -0.072 0.000 2.406 81 S HA -0.066 4.440 4.470 0.059 0.000 0.228 81 S C 0.888 175.460 174.600 -0.045 0.000 1.020 81 S CA 0.846 59.013 58.200 -0.055 0.000 0.965 81 S CB -0.699 62.459 63.200 -0.071 0.000 0.798 81 S HN 0.210 nan 8.310 nan 0.000 0.488 82 E N 1.641 121.809 120.200 -0.054 0.000 3.167 82 E HA 0.261 4.647 4.350 0.059 0.000 0.212 82 E C -2.340 174.244 176.600 -0.027 0.000 1.143 82 E CA -1.971 54.402 56.400 -0.046 0.000 1.002 82 E CB 1.325 30.990 29.700 -0.058 0.000 1.315 82 E HN 0.287 nan 8.360 nan 0.000 0.422 83 P HA -0.143 nan 4.420 nan 0.000 0.220 83 P C 0.465 177.624 177.300 -0.235 0.000 1.148 83 P CA 0.978 64.008 63.100 -0.117 0.000 0.803 83 P CB 0.247 31.866 31.700 -0.136 0.000 0.782 84 N N -0.523 118.083 118.700 -0.158 0.000 2.313 84 N HA 0.046 4.822 4.740 0.059 0.000 0.207 84 N C 0.157 175.579 175.510 -0.147 0.000 1.141 84 N CA 0.405 53.356 53.050 -0.166 0.000 0.830 84 N CB 0.226 38.652 38.487 -0.102 0.000 1.008 84 N HN 0.289 nan 8.380 nan 0.000 0.481 85 K N 0.965 121.283 120.400 -0.135 0.000 3.271 85 K HA 0.230 4.585 4.320 0.059 0.000 0.192 85 K C -0.401 176.140 176.600 -0.098 0.000 1.108 85 K CA -0.217 56.014 56.287 -0.093 0.000 0.902 85 K CB 0.959 33.438 32.500 -0.035 0.000 0.889 85 K HN -0.030 nan 8.250 nan 0.000 0.520 86 K N 1.183 121.441 120.400 -0.236 0.000 2.237 86 K HA 0.366 4.722 4.320 0.059 0.000 0.270 86 K C -0.052 176.425 176.600 -0.205 0.000 1.015 86 K CA -0.167 55.952 56.287 -0.282 0.000 0.949 86 K CB 1.108 33.156 32.500 -0.754 0.000 0.976 86 K HN 0.127 nan 8.250 nan 0.000 0.472 87 I N 1.814 122.292 120.570 -0.153 0.000 2.389 87 I HA 0.261 4.467 4.170 0.059 0.000 0.288 87 I C -0.289 175.738 176.117 -0.149 0.000 0.999 87 I CA -0.825 60.280 61.300 -0.324 0.000 1.129 87 I CB 1.848 39.433 38.000 -0.692 0.000 1.288 87 I HN 0.578 nan 8.210 nan 0.000 0.444 88 A N 8.141 130.826 122.820 -0.224 0.000 2.274 88 A HA 0.790 5.146 4.320 0.059 0.000 0.309 88 A C -0.457 177.025 177.584 -0.170 0.000 1.226 88 A CA -0.342 51.539 52.037 -0.261 0.000 0.853 88 A CB 0.287 18.964 19.000 -0.538 0.000 1.146 88 A HN 0.699 nan 8.150 nan 0.000 0.518 89 I N 2.161 122.707 120.570 -0.040 0.000 2.436 89 I HA 0.352 4.558 4.170 0.059 0.000 0.289 89 I C -1.065 175.171 176.117 0.198 0.000 1.010 89 I CA -0.543 60.840 61.300 0.139 0.000 1.098 89 I CB 2.135 40.246 38.000 0.186 0.000 1.266 89 I HN 0.518 nan 8.210 nan 0.000 0.434 90 D N 6.129 126.668 120.400 0.231 0.000 2.498 90 D HA 0.563 5.239 4.640 0.059 0.000 0.247 90 D C -0.747 175.704 176.300 0.252 0.000 1.070 90 D CA -0.272 53.877 54.000 0.249 0.000 0.842 90 D CB 2.279 43.282 40.800 0.338 0.000 1.361 90 D HN 0.271 nan 8.370 nan 0.000 0.484 91 I N 3.332 124.065 120.570 0.272 0.000 2.321 91 I HA 0.324 4.529 4.170 0.059 0.000 0.291 91 I C 0.085 176.349 176.117 0.244 0.000 0.998 91 I CA -0.742 60.719 61.300 0.268 0.000 1.227 91 I CB 0.930 39.139 38.000 0.348 0.000 1.368 91 I HN -0.030 nan 8.210 nan 0.000 0.466 92 K N 4.572 125.096 120.400 0.206 0.000 2.328 92 K HA 0.729 5.085 4.320 0.059 0.000 0.246 92 K C -0.703 176.152 176.600 0.425 0.000 0.955 92 K CA -0.719 55.729 56.287 0.267 0.000 0.817 92 K CB 2.623 35.226 32.500 0.172 0.000 1.208 92 K HN 0.489 nan 8.250 nan 0.000 0.432 93 T N -0.127 114.747 114.554 0.533 0.000 2.916 93 T HA 0.555 4.940 4.350 0.059 0.000 0.305 93 T C -0.707 174.227 174.700 0.390 0.000 1.119 93 T CA -0.584 61.859 62.100 0.571 0.000 1.008 93 T CB 2.297 71.478 68.868 0.523 0.000 1.129 93 T HN 0.603 nan 8.240 nan 0.000 0.480 94 T N 0.894 115.567 114.554 0.198 0.000 2.711 94 T HA 0.687 5.073 4.350 0.059 0.000 0.302 94 T C -2.098 172.521 174.700 -0.134 0.000 1.373 94 T CA -0.692 61.361 62.100 -0.077 0.000 1.000 94 T CB 1.111 69.632 68.868 -0.579 0.000 1.483 94 T HN 0.666 nan 8.240 nan 0.000 0.499 95 Y N -0.644 119.389 120.300 -0.446 0.000 2.634 95 Y HA 0.831 5.412 4.550 0.052 0.000 0.340 95 Y C -0.686 174.963 175.900 -0.418 0.000 1.058 95 Y CA -1.009 56.648 58.100 -0.738 0.000 1.081 95 Y CB 1.150 38.955 38.460 -1.092 0.000 1.295 95 Y HN 0.633 nan 8.280 nan 0.000 0.487 96 T N -1.731 112.580 114.554 -0.406 0.000 2.809 96 T HA 0.392 4.777 4.350 0.059 0.000 0.284 96 T C 0.469 175.150 174.700 -0.031 0.000 0.992 96 T CA -0.243 61.672 62.100 -0.307 0.000 0.957 96 T CB 0.803 69.574 68.868 -0.161 0.000 0.942 96 T HN 1.042 nan 8.240 nan 0.000 0.439 97 N N 1.086 119.791 118.700 0.008 0.000 2.364 97 N HA 0.298 5.074 4.740 0.059 0.000 0.183 97 N C 0.730 176.291 175.510 0.085 0.000 1.022 97 N CA 1.257 54.412 53.050 0.174 0.000 0.883 97 N CB -0.466 38.122 38.487 0.168 0.000 0.965 97 N HN 1.146 nan 8.380 nan 0.000 0.438 102 K N 1.154 121.369 120.400 -0.307 0.000 2.350 102 K HA 0.746 5.101 4.320 0.059 0.000 0.279 102 K C 0.594 177.148 176.600 -0.077 0.000 1.027 102 K CA 0.362 56.418 56.287 -0.385 0.000 0.969 102 K CB -0.468 31.606 32.500 -0.710 0.000 0.954 102 K HN 1.635 nan 8.250 nan 0.000 0.474 103 I N -3.441 117.133 120.570 0.007 0.000 3.067 103 I HA 0.951 5.156 4.170 0.059 0.000 0.312 103 I C -0.134 176.084 176.117 0.167 0.000 1.073 103 I CA -1.223 60.052 61.300 -0.043 0.000 1.016 103 I CB 2.280 40.114 38.000 -0.277 0.000 1.227 103 I HN 0.691 nan 8.210 nan 0.000 0.456 104 K N 2.376 122.736 120.400 -0.066 0.000 2.532 104 K HA 0.774 5.130 4.320 0.059 0.000 0.265 104 K C -2.136 174.381 176.600 -0.138 0.000 0.948 104 K CA -0.472 55.877 56.287 0.104 0.000 0.842 104 K CB 1.656 34.190 32.500 0.056 0.000 1.392 104 K HN 0.624 nan 8.250 nan 0.000 0.436 105 F N 0.182 120.233 119.950 0.167 0.000 2.631 105 F HA 0.701 5.252 4.527 0.041 0.000 0.328 105 F C 0.861 176.736 175.800 0.124 0.000 1.067 105 F CA -0.592 57.489 58.000 0.137 0.000 0.969 105 F CB 3.025 42.136 39.000 0.185 0.000 1.332 105 F HN 0.579 nan 8.300 nan 0.000 0.490 106 T N 0.021 114.769 114.554 0.324 0.000 2.794 106 T HA 0.588 4.973 4.350 0.059 0.000 0.280 106 T C -0.340 174.469 174.700 0.183 0.000 0.987 106 T CA -0.659 61.550 62.100 0.182 0.000 0.993 106 T CB 0.957 69.902 68.868 0.128 0.000 0.939 106 T HN 0.526 nan 8.240 nan 0.000 0.449 107 L N 2.271 123.551 121.223 0.095 0.000 3.062 107 L HA 0.567 4.942 4.340 0.059 0.000 0.255 107 L C 1.188 178.078 176.870 0.033 0.000 1.274 107 L CA -0.535 54.356 54.840 0.085 0.000 1.047 107 L CB -0.582 41.519 42.059 0.070 0.000 1.402 107 L HN 1.230 nan 8.230 nan 0.000 0.550 108 G N -0.345 108.464 108.800 0.015 0.000 2.661 108 G HA2 -0.037 3.958 3.960 0.059 0.000 0.685 108 G HA3 -0.037 3.958 3.960 0.059 0.000 0.685 108 G C -0.042 174.762 174.900 -0.160 0.000 1.298 108 G CA -0.689 44.397 45.100 -0.022 0.000 0.855 108 G HN 0.357 nan 8.290 nan 0.000 0.560 109 G N -1.011 107.651 108.800 -0.231 0.000 2.491 109 G HA2 0.575 4.570 3.960 0.059 0.000 0.242 109 G HA3 0.575 4.570 3.960 0.059 0.000 0.242 109 G C 0.554 175.182 174.900 -0.454 0.000 1.266 109 G CA 0.690 45.563 45.100 -0.379 0.000 0.844 109 G HN 1.811 nan 8.290 nan 0.000 0.571 110 Y N -0.836 119.262 120.300 -0.336 0.000 2.485 110 Y HA 0.281 4.868 4.550 0.061 0.000 0.260 110 Y C 1.670 177.424 175.900 -0.243 0.000 1.173 110 Y CA 0.116 58.038 58.100 -0.296 0.000 1.252 110 Y CB -0.177 38.209 38.460 -0.123 0.000 1.123 110 Y HN 0.456 nan 8.280 nan 0.000 0.524 111 T N -3.344 111.044 114.554 -0.277 0.000 3.040 111 T HA 0.258 4.643 4.350 0.059 0.000 0.266 111 T C 1.021 175.564 174.700 -0.263 0.000 1.005 111 T CA 0.348 62.334 62.100 -0.189 0.000 0.906 111 T CB -0.410 68.355 68.868 -0.172 0.000 1.082 111 T HN 0.339 nan 8.240 nan 0.000 0.531 112 S N 2.198 117.640 115.700 -0.429 0.000 3.145 112 S HA 0.263 4.769 4.470 0.059 0.000 0.174 112 S C 1.480 175.809 174.600 -0.452 0.000 0.981 112 S CA 0.132 58.090 58.200 -0.403 0.000 1.620 112 S CB -1.180 61.793 63.200 -0.379 0.000 0.569 112 S HN 0.376 nan 8.310 nan 0.000 0.523 113 F N 2.416 122.225 119.950 -0.234 0.000 2.236 113 F HA -0.016 4.541 4.527 0.051 0.000 0.302 113 F C 2.191 177.638 175.800 -0.590 0.000 1.073 113 F CA 0.880 58.705 58.000 -0.292 0.000 1.336 113 F CB -1.170 37.714 39.000 -0.193 0.000 1.040 113 F HN 0.410 nan 8.300 nan 0.000 0.507 114 I N -0.678 119.334 120.570 -0.931 0.000 2.676 114 I HA -0.024 4.182 4.170 0.059 0.000 0.259 114 I C 2.109 177.976 176.117 -0.418 0.000 1.194 114 I CA 1.127 61.934 61.300 -0.821 0.000 1.473 114 I CB -0.400 37.205 38.000 -0.659 0.000 1.096 114 I HN 0.073 nan 8.210 nan 0.000 0.443 115 R N 0.947 121.260 120.500 -0.313 0.000 2.308 115 R HA 0.240 4.616 4.340 0.059 0.000 0.202 115 R C 0.174 176.418 176.300 -0.094 0.000 0.898 115 R CA 0.029 56.037 56.100 -0.155 0.000 1.046 115 R CB 0.083 30.314 30.300 -0.115 0.000 1.026 115 R HN 0.383 nan 8.270 nan 0.000 0.512 116 N N 0.558 119.196 118.700 -0.104 0.000 2.500 116 N HA -0.003 4.773 4.740 0.059 0.000 0.291 116 N C -0.350 175.182 175.510 0.037 0.000 1.092 116 N CA -0.117 52.921 53.050 -0.020 0.000 0.890 116 N CB 1.504 39.981 38.487 -0.016 0.000 1.466 116 N HN -0.180 nan 8.380 nan 0.000 0.507 117 N N 2.079 120.840 118.700 0.102 0.000 2.182 117 N HA -0.182 4.593 4.740 0.059 0.000 0.192 117 N C 0.767 176.411 175.510 0.224 0.000 1.007 117 N CA 2.551 55.726 53.050 0.209 0.000 0.873 117 N CB 0.189 38.790 38.487 0.189 0.000 0.998 117 N HN 0.680 nan 8.380 nan 0.000 0.436 118 T N -3.831 110.809 114.554 0.144 0.000 3.200 118 T HA 0.229 4.614 4.350 0.059 0.000 0.284 118 T C 0.156 174.901 174.700 0.075 0.000 1.009 118 T CA -0.575 61.598 62.100 0.123 0.000 0.907 118 T CB 0.052 68.976 68.868 0.094 0.000 1.120 118 T HN 0.026 nan 8.240 nan 0.000 0.534 119 K N 2.264 122.710 120.400 0.076 0.000 2.273 119 K HA 0.262 4.617 4.320 0.059 0.000 0.287 119 K C -0.414 176.210 176.600 0.039 0.000 1.089 119 K CA -0.179 56.127 56.287 0.031 0.000 0.909 119 K CB -0.234 32.260 32.500 -0.010 0.000 1.123 119 K HN 0.268 nan 8.250 nan 0.000 0.473 120 N N 2.201 120.844 118.700 -0.095 0.000 2.758 120 N HA -0.234 4.542 4.740 0.059 0.000 0.248 120 N C -1.163 174.150 175.510 -0.328 0.000 1.076 120 N CA 0.755 53.646 53.050 -0.265 0.000 0.696 120 N CB -0.986 37.522 38.487 0.035 0.000 0.979 120 N HN 0.539 nan 8.380 nan 0.000 0.550 121 I N -1.303 119.000 120.570 -0.445 0.000 2.722 121 I HA 0.297 4.503 4.170 0.059 0.000 0.295 121 I C 1.113 177.160 176.117 -0.117 0.000 1.161 121 I CA -0.965 60.239 61.300 -0.160 0.000 1.032 121 I CB 1.547 39.591 38.000 0.074 0.000 1.244 121 I HN -0.156 nan 8.210 nan 0.000 0.421 122 V N 6.084 126.024 119.914 0.045 0.000 2.287 122 V HA -0.181 3.974 4.120 0.059 0.000 0.248 122 V C 0.048 176.058 176.094 -0.139 0.000 1.053 122 V CA 1.633 63.962 62.300 0.049 0.000 1.027 122 V CB -0.874 31.000 31.823 0.085 0.000 0.646 122 V HN 0.603 nan 8.190 nan 0.000 0.447 123 Y N -1.748 118.680 120.300 0.213 0.000 2.499 123 Y HA 0.518 5.102 4.550 0.057 0.000 0.347 123 Y C -2.455 173.595 175.900 0.251 0.000 0.987 123 Y CA -3.092 55.086 58.100 0.130 0.000 1.044 123 Y CB 1.302 39.704 38.460 -0.097 0.000 1.245 123 Y HN -0.059 nan 8.280 nan 0.000 0.461 124 P HA -0.108 nan 4.420 nan 0.000 0.263 124 P C 0.605 178.175 177.300 0.450 0.000 1.175 124 P CA 0.498 63.785 63.100 0.313 0.000 0.761 124 P CB 0.360 32.184 31.700 0.207 0.000 0.794 125 F N 4.299 124.447 119.950 0.331 0.000 2.147 125 F HA -0.272 4.288 4.527 0.055 0.000 0.301 125 F C 1.585 177.616 175.800 0.386 0.000 1.084 125 F CA 2.347 60.591 58.000 0.406 0.000 1.268 125 F CB -0.507 38.685 39.000 0.320 0.000 1.009 125 F HN 0.347 nan 8.300 nan 0.000 0.486 126 D N -0.710 119.856 120.400 0.277 0.000 2.392 126 D HA -0.178 4.497 4.640 0.059 0.000 0.228 126 D C 1.513 177.822 176.300 0.014 0.000 1.003 126 D CA 0.878 54.941 54.000 0.106 0.000 0.917 126 D CB -0.956 39.924 40.800 0.133 0.000 0.890 126 D HN 0.480 nan 8.370 nan 0.000 0.532 127 Q N -1.268 118.527 119.800 -0.008 0.000 2.360 127 Q HA 0.100 4.475 4.340 0.059 0.000 0.202 127 Q C -0.486 175.293 176.000 -0.367 0.000 0.915 127 Q CA -0.006 55.674 55.803 -0.204 0.000 0.943 127 Q CB 0.278 28.837 28.738 -0.297 0.000 1.064 127 Q HN 0.386 nan 8.270 nan 0.000 0.511 128 Y N 0.121 120.304 120.300 -0.195 0.000 2.328 128 Y HA 0.122 4.710 4.550 0.063 0.000 0.337 128 Y C 0.929 176.643 175.900 -0.309 0.000 1.008 128 Y CA -0.856 57.058 58.100 -0.309 0.000 1.129 128 Y CB 0.796 38.991 38.460 -0.441 0.000 1.185 128 Y HN 0.046 nan 8.280 nan 0.000 0.476 129 I N -0.196 120.288 120.570 -0.144 0.000 3.941 129 I HA 0.578 4.783 4.170 0.059 0.000 0.321 129 I C 0.561 176.623 176.117 -0.092 0.000 1.284 129 I CA -0.084 61.159 61.300 -0.095 0.000 1.226 129 I CB 0.006 37.970 38.000 -0.060 0.000 1.045 129 I HN 0.346 nan 8.210 nan 0.000 0.420 130 A N 0.093 122.765 122.820 -0.246 0.000 2.574 130 A HA 0.724 5.079 4.320 0.059 0.000 0.297 130 A C -1.376 175.897 177.584 -0.520 0.000 1.062 130 A CA -0.457 51.436 52.037 -0.241 0.000 0.686 130 A CB 0.864 19.687 19.000 -0.295 0.000 1.285 130 A HN 0.292 nan 8.150 nan 0.000 0.403 131 H N 1.546 120.632 119.070 0.027 0.000 2.953 131 H HA 0.259 4.849 4.556 0.056 0.000 0.290 131 H C -1.391 174.092 175.328 0.258 0.000 1.113 131 H CA -0.281 55.834 56.048 0.111 0.000 1.454 131 H CB 0.584 30.503 29.762 0.261 0.000 1.525 131 H HN 0.668 nan 8.280 nan 0.000 0.505 132 W N 2.909 124.302 121.300 0.154 0.000 2.375 132 W HA 0.387 5.078 4.660 0.052 0.000 0.336 132 W C 0.110 176.699 176.519 0.115 0.000 1.160 132 W CA -0.798 56.606 57.345 0.099 0.000 1.266 132 W CB 0.878 30.358 29.460 0.033 0.000 1.195 132 W HN 0.310 nan 8.180 nan 0.000 0.599 133 I N 3.879 124.645 120.570 0.327 0.000 2.418 133 I HA 0.305 4.511 4.170 0.059 0.000 0.287 133 I C -0.366 175.793 176.117 0.069 0.000 1.008 133 I CA -1.278 60.136 61.300 0.191 0.000 1.104 133 I CB 1.235 39.326 38.000 0.151 0.000 1.264 133 I HN 0.190 nan 8.210 nan 0.000 0.438 134 I N 5.466 126.027 120.570 -0.016 0.000 2.307 134 I HA 0.387 4.593 4.170 0.059 0.000 0.289 134 I C 0.723 176.582 176.117 -0.430 0.000 1.021 134 I CA -0.209 60.966 61.300 -0.207 0.000 1.224 134 I CB 1.526 39.496 38.000 -0.050 0.000 1.376 134 I HN 0.623 nan 8.210 nan 0.000 0.470 135 G N 5.640 113.766 108.800 -1.122 0.000 2.379 135 G HA2 0.568 4.563 3.960 0.059 0.000 0.327 135 G HA3 0.568 4.563 3.960 0.059 0.000 0.327 135 G C -1.462 172.954 174.900 -0.808 0.000 1.145 135 G CA -0.246 44.148 45.100 -1.177 0.000 0.905 135 G HN 0.366 nan 8.290 nan 0.000 0.466 136 Y N 0.632 120.835 120.300 -0.162 0.000 2.393 136 Y HA 0.526 5.117 4.550 0.067 0.000 0.341 136 Y C 0.017 175.966 175.900 0.082 0.000 0.988 136 Y CA -0.641 57.359 58.100 -0.166 0.000 1.078 136 Y CB 2.812 41.023 38.460 -0.416 0.000 1.203 136 Y HN 0.379 nan 8.280 nan 0.000 0.453 137 V N 4.074 124.059 119.914 0.118 0.000 2.525 137 V HA 0.412 4.568 4.120 0.059 0.000 0.299 137 V C -1.182 174.942 176.094 0.050 0.000 1.034 137 V CA -1.189 61.144 62.300 0.055 0.000 0.863 137 V CB 0.854 32.654 31.823 -0.038 0.000 0.999 137 V HN 0.640 nan 8.190 nan 0.000 0.423 138 Y N 0.997 121.358 120.300 0.102 0.000 2.485 138 Y HA 0.849 5.429 4.550 0.051 0.000 0.345 138 Y C 0.023 176.020 175.900 0.162 0.000 0.998 138 Y CA -1.046 57.127 58.100 0.123 0.000 1.059 138 Y CB 1.522 40.138 38.460 0.261 0.000 1.234 138 Y HN 0.471 nan 8.280 nan 0.000 0.461 139 T N 4.097 118.758 114.554 0.179 0.000 2.780 139 T HA 0.344 4.730 4.350 0.059 0.000 0.294 139 T C -0.235 174.642 174.700 0.295 0.000 0.949 139 T CA -0.888 61.286 62.100 0.123 0.000 1.074 139 T CB 0.056 68.989 68.868 0.110 0.000 0.910 139 T HN 0.737 nan 8.240 nan 0.000 0.501 140 R N 1.647 122.286 120.500 0.232 0.000 2.449 140 R HA 0.366 4.742 4.340 0.059 0.000 0.296 140 R C 0.101 176.509 176.300 0.180 0.000 1.047 140 R CA -0.852 55.418 56.100 0.284 0.000 1.018 140 R CB -0.394 29.973 30.300 0.112 0.000 0.962 140 R HN 0.446 nan 8.270 nan 0.000 0.428 141 V N 1.228 121.235 119.914 0.156 0.000 2.572 141 V HA 0.273 4.428 4.120 0.059 0.000 0.291 141 V C 1.486 177.607 176.094 0.045 0.000 1.039 141 V CA 0.206 62.550 62.300 0.074 0.000 1.055 141 V CB 0.558 32.392 31.823 0.019 0.000 0.969 141 V HN 0.972 nan 8.190 nan 0.000 0.482 142 A N 3.555 126.397 122.820 0.036 0.000 1.851 142 A HA 0.305 4.660 4.320 0.059 0.000 0.216 142 A C 1.404 178.994 177.584 0.010 0.000 1.195 142 A CA 2.275 54.326 52.037 0.024 0.000 0.622 142 A CB -0.955 18.058 19.000 0.023 0.000 0.831 142 A HN 1.638 nan 8.150 nan 0.000 0.444 148 L N 2.916 124.155 121.223 0.027 0.000 3.141 148 L HA 0.512 4.887 4.340 0.059 0.000 0.267 148 L C 0.341 177.196 176.870 -0.024 0.000 1.281 148 L CA -0.180 54.667 54.840 0.013 0.000 1.037 148 L CB 0.292 42.353 42.059 0.003 0.000 1.407 148 L HN 0.463 nan 8.230 nan 0.000 0.566 149 K N 0.349 120.713 120.400 -0.059 0.000 2.306 149 K HA 0.694 5.049 4.320 0.059 0.000 0.236 149 K C -0.334 176.094 176.600 -0.286 0.000 1.013 149 K CA -0.428 55.733 56.287 -0.210 0.000 0.857 149 K CB 2.055 34.356 32.500 -0.332 0.000 1.214 149 K HN 0.043 nan 8.250 nan 0.000 0.449 150 T N -1.829 112.450 114.554 -0.459 0.000 2.940 150 T HA 0.565 4.950 4.350 0.059 0.000 0.288 150 T C -0.882 173.422 174.700 -0.660 0.000 1.045 150 T CA -0.592 61.236 62.100 -0.453 0.000 1.018 150 T CB 0.776 69.336 68.868 -0.513 0.000 1.151 150 T HN 0.470 nan 8.240 nan 0.000 0.529 151 Y N -0.184 119.995 120.300 -0.201 0.000 2.677 151 Y HA 0.588 5.173 4.550 0.058 0.000 0.334 151 Y C 0.169 176.000 175.900 -0.115 0.000 1.154 151 Y CA -1.177 56.848 58.100 -0.125 0.000 1.070 151 Y CB 1.753 40.160 38.460 -0.087 0.000 1.294 151 Y HN 0.967 nan 8.280 nan 0.000 0.475 152 N N -0.124 118.646 118.700 0.117 0.000 2.453 152 N HA 0.189 4.964 4.740 0.059 0.000 0.290 152 N C 0.124 175.665 175.510 0.052 0.000 1.250 152 N CA -0.498 52.580 53.050 0.046 0.000 0.815 152 N CB 1.548 40.045 38.487 0.017 0.000 1.381 152 N HN 0.686 nan 8.380 nan 0.000 0.510 153 I N 1.263 121.850 120.570 0.029 0.000 2.479 153 I HA -0.269 3.937 4.170 0.059 0.000 0.258 153 I C 0.894 177.023 176.117 0.018 0.000 1.165 153 I CA 1.332 62.645 61.300 0.021 0.000 1.422 153 I CB -0.625 37.385 38.000 0.016 0.000 1.087 153 I HN 0.598 nan 8.210 nan 0.000 0.441 154 N N -0.497 118.217 118.700 0.023 0.000 2.280 154 N HA 0.050 4.825 4.740 0.059 0.000 0.192 154 N C 0.717 176.242 175.510 0.024 0.000 1.109 154 N CA 0.183 53.245 53.050 0.020 0.000 0.855 154 N CB 0.204 38.702 38.487 0.018 0.000 0.974 154 N HN 0.350 nan 8.380 nan 0.000 0.482 155 E N 0.223 120.445 120.200 0.038 0.000 2.499 155 E HA 0.184 4.570 4.350 0.059 0.000 0.199 155 E C 0.927 177.499 176.600 -0.046 0.000 1.016 155 E CA -0.143 56.284 56.400 0.044 0.000 0.933 155 E CB 0.283 30.088 29.700 0.175 0.000 1.050 155 E HN 0.298 nan 8.360 nan 0.000 0.462 156 L N 1.112 122.305 121.223 -0.049 0.000 2.051 156 L HA -0.335 4.040 4.340 0.059 0.000 0.214 156 L C 2.616 179.417 176.870 -0.114 0.000 1.076 156 L CA 2.054 56.842 54.840 -0.087 0.000 0.758 156 L CB -1.082 40.956 42.059 -0.035 0.000 0.890 156 L HN 0.406 nan 8.230 nan 0.000 0.433 157 N N -0.134 118.523 118.700 -0.071 0.000 2.453 157 N HA -0.117 4.658 4.740 0.059 0.000 0.183 157 N C 1.838 177.294 175.510 -0.090 0.000 1.041 157 N CA 1.378 54.390 53.050 -0.063 0.000 0.900 157 N CB -0.702 37.768 38.487 -0.029 0.000 0.961 157 N HN 0.625 nan 8.380 nan 0.000 0.443 158 E N -0.027 120.103 120.200 -0.118 0.000 2.400 158 E HA 0.341 4.726 4.350 0.059 0.000 0.195 158 E C 0.730 177.173 176.600 -0.262 0.000 1.012 158 E CA -0.215 56.118 56.400 -0.113 0.000 0.875 158 E CB -0.296 29.403 29.700 -0.001 0.000 0.859 158 E HN 0.795 nan 8.360 nan 0.000 0.498 159 I N 3.054 123.336 120.570 -0.481 0.000 2.587 159 I HA 0.129 4.335 4.170 0.059 0.000 0.284 159 I C -2.032 173.896 176.117 -0.315 0.000 1.134 159 I CA -1.698 59.207 61.300 -0.657 0.000 1.410 159 I CB 1.080 38.668 38.000 -0.687 0.000 1.392 159 I HN 0.150 nan 8.210 nan 0.000 0.545 160 P HA 0.145 nan 4.420 nan 0.000 0.271 160 P C -0.955 176.219 177.300 -0.209 0.000 1.216 160 P CA -0.352 62.650 63.100 -0.163 0.000 0.771 160 P CB 0.688 32.333 31.700 -0.093 0.000 0.864 161 K N 4.396 124.630 120.400 -0.278 0.000 2.205 161 K HA 0.215 4.570 4.320 0.059 0.000 0.279 161 K C -1.337 174.973 176.600 -0.483 0.000 1.027 161 K CA -1.538 54.457 56.287 -0.487 0.000 0.932 161 K CB 0.725 32.792 32.500 -0.723 0.000 1.032 161 K HN 0.366 nan 8.250 nan 0.000 0.466 162 P HA -0.057 nan 4.420 nan 0.000 0.253 162 P C -1.307 175.933 177.300 -0.101 0.000 1.281 162 P CA 0.450 63.410 63.100 -0.234 0.000 0.792 162 P CB -0.059 31.542 31.700 -0.165 0.000 1.193 163 Y N -3.689 116.610 120.300 -0.002 0.000 2.544 163 Y HA 0.524 5.109 4.550 0.059 0.000 0.342 163 Y C 0.998 176.953 175.900 0.090 0.000 1.062 163 Y CA -1.476 56.688 58.100 0.108 0.000 1.023 163 Y CB 0.719 39.260 38.460 0.135 0.000 1.308 163 Y HN -0.425 nan 8.280 nan 0.000 0.457 164 K N 1.418 121.992 120.400 0.290 0.000 2.099 164 K HA 0.459 4.815 4.320 0.059 0.000 0.203 164 K C 0.385 177.122 176.600 0.227 0.000 1.047 164 K CA 0.959 57.352 56.287 0.176 0.000 0.963 164 K CB -0.015 32.559 32.500 0.124 0.000 0.759 164 K HN 1.055 nan 8.250 nan 0.000 0.451 165 G N -0.282 108.667 108.800 0.247 0.000 2.690 165 G HA2 0.539 4.534 3.960 0.059 0.000 0.291 165 G HA3 0.539 4.534 3.960 0.059 0.000 0.291 165 G C -1.829 173.130 174.900 0.098 0.000 1.403 165 G CA -0.605 44.585 45.100 0.149 0.000 0.864 165 G HN -0.006 nan 8.290 nan 0.000 0.480 166 V N 0.313 120.197 119.914 -0.049 0.000 2.841 166 V HA 0.634 4.790 4.120 0.059 0.000 0.310 166 V C -0.587 175.385 176.094 -0.204 0.000 1.090 166 V CA -0.936 61.270 62.300 -0.155 0.000 0.930 166 V CB 2.168 33.767 31.823 -0.374 0.000 1.014 166 V HN 0.760 nan 8.190 nan 0.000 0.425 167 K N 2.215 122.467 120.400 -0.246 0.000 2.427 167 K HA 0.815 5.170 4.320 0.059 0.000 0.252 167 K C -1.667 174.785 176.600 -0.247 0.000 0.931 167 K CA -0.725 55.369 56.287 -0.322 0.000 0.793 167 K CB 2.954 34.992 32.500 -0.771 0.000 1.211 167 K HN 0.431 nan 8.250 nan 0.000 0.426 168 V N 4.348 124.161 119.914 -0.168 0.000 2.823 168 V HA 0.764 4.920 4.120 0.059 0.000 0.312 168 V C -1.774 174.302 176.094 -0.031 0.000 1.072 168 V CA -0.592 61.468 62.300 -0.400 0.000 0.937 168 V CB 1.334 32.692 31.823 -0.776 0.000 1.013 168 V HN 0.703 nan 8.190 nan 0.000 0.430 169 F N 4.606 124.488 119.950 -0.114 0.000 2.643 169 F HA 0.795 5.365 4.527 0.070 0.000 0.314 169 F C -1.691 174.004 175.800 -0.176 0.000 1.096 169 F CA -1.497 56.438 58.000 -0.109 0.000 0.953 169 F CB 1.772 40.688 39.000 -0.141 0.000 1.345 169 F HN 0.559 nan 8.300 nan 0.000 0.468 170 L N 2.488 123.814 121.223 0.172 0.000 2.381 170 L HA 0.703 5.078 4.340 0.059 0.000 0.274 170 L C -1.493 175.400 176.870 0.038 0.000 0.988 170 L CA -0.473 54.383 54.840 0.027 0.000 0.824 170 L CB 1.762 43.712 42.059 -0.180 0.000 1.263 170 L HN 0.943 nan 8.230 nan 0.000 0.410 171 Q N 2.250 122.093 119.800 0.071 0.000 2.522 171 Q HA 0.339 4.714 4.340 0.059 0.000 0.285 171 Q C -1.745 174.240 176.000 -0.025 0.000 0.982 171 Q CA -0.563 55.192 55.803 -0.080 0.000 0.805 171 Q CB 2.166 30.808 28.738 -0.160 0.000 1.457 171 Q HN 0.658 nan 8.270 nan 0.000 0.394 172 D N 1.231 121.574 120.400 -0.095 0.000 2.399 172 D HA 0.106 4.781 4.640 0.059 0.000 0.241 172 D C 0.524 176.788 176.300 -0.059 0.000 1.133 172 D CA 0.072 54.105 54.000 0.055 0.000 0.890 172 D CB 0.899 41.698 40.800 -0.002 0.000 1.201 172 D HN 0.532 nan 8.370 nan 0.000 0.432 173 K N 2.143 122.589 120.400 0.077 0.000 2.026 173 K HA -0.138 4.217 4.320 0.059 0.000 0.208 173 K C 1.844 178.239 176.600 -0.342 0.000 1.048 173 K CA 1.183 57.444 56.287 -0.043 0.000 0.929 173 K CB -0.068 32.482 32.500 0.083 0.000 0.713 173 K HN 0.782 nan 8.250 nan 0.000 0.439 174 W N 0.468 121.433 121.300 -0.558 0.000 2.363 174 W HA -0.127 4.568 4.660 0.058 0.000 0.296 174 W C 1.298 177.642 176.519 -0.291 0.000 1.212 174 W CA 0.575 57.398 57.345 -0.870 0.000 1.260 174 W CB -0.910 28.248 29.460 -0.502 0.000 1.131 174 W HN -0.127 nan 8.180 nan 0.000 0.530 175 V N 3.449 122.707 119.914 -1.093 0.000 2.392 175 V HA -0.316 3.839 4.120 0.059 0.000 0.249 175 V C 2.450 178.245 176.094 -0.498 0.000 1.059 175 V CA 2.578 64.211 62.300 -1.112 0.000 1.051 175 V CB -0.829 30.343 31.823 -1.085 0.000 0.658 175 V HN 0.410 nan 8.190 nan 0.000 0.455 176 I N -1.695 118.665 120.570 -0.350 0.000 3.956 176 I HA 0.493 4.698 4.170 0.059 0.000 0.333 176 I C 1.052 177.133 176.117 -0.060 0.000 1.302 176 I CA -0.141 61.006 61.300 -0.255 0.000 1.122 176 I CB -0.236 37.655 38.000 -0.180 0.000 1.013 176 I HN 0.079 nan 8.210 nan 0.000 0.405 177 A N 1.673 124.517 122.820 0.040 0.000 2.445 177 A HA 0.637 4.992 4.320 0.059 0.000 0.242 177 A C 0.592 178.426 177.584 0.416 0.000 1.075 177 A CA 0.395 52.604 52.037 0.286 0.000 0.777 177 A CB -0.005 19.236 19.000 0.402 0.000 1.013 177 A HN 0.500 nan 8.150 nan 0.000 0.493 178 G N -0.492 108.565 108.800 0.429 0.000 2.938 178 G HA2 0.496 4.492 3.960 0.059 0.000 0.258 178 G HA3 0.496 4.492 3.960 0.059 0.000 0.258 178 G C -0.153 174.971 174.900 0.373 0.000 1.356 178 G CA 0.299 45.545 45.100 0.243 0.000 1.052 178 G HN 0.698 nan 8.290 nan 0.000 0.550 179 D N -1.553 118.886 120.400 0.066 0.000 2.433 179 D HA 0.124 4.800 4.640 0.059 0.000 0.211 179 D C 0.447 176.896 176.300 0.247 0.000 1.114 179 D CA -0.040 53.875 54.000 -0.142 0.000 0.837 179 D CB 0.134 40.633 40.800 -0.502 0.000 0.984 179 D HN 0.178 nan 8.370 nan 0.000 0.505 180 L N 0.912 122.367 121.223 0.388 0.000 2.346 180 L HA 0.676 5.052 4.340 0.059 0.000 0.276 180 L C 0.347 177.500 176.870 0.472 0.000 1.006 180 L CA -1.555 53.528 54.840 0.404 0.000 0.817 180 L CB 1.912 44.125 42.059 0.256 0.000 1.272 180 L HN -0.095 nan 8.230 nan 0.000 0.421 181 A N 1.728 124.829 122.820 0.467 0.000 2.561 181 A HA 0.284 4.640 4.320 0.059 0.000 0.234 181 A C 1.260 178.958 177.584 0.190 0.000 1.055 181 A CA 0.555 52.785 52.037 0.323 0.000 0.756 181 A CB 0.267 19.538 19.000 0.450 0.000 0.986 181 A HN 1.001 nan 8.150 nan 0.000 0.505 182 G N 0.466 109.320 108.800 0.089 0.000 2.511 182 G HA2 0.306 4.301 3.960 0.059 0.000 0.217 182 G HA3 0.306 4.301 3.960 0.059 0.000 0.217 182 G C 0.601 175.548 174.900 0.079 0.000 1.133 182 G CA 1.133 46.277 45.100 0.074 0.000 0.792 182 G HN 1.698 nan 8.290 nan 0.000 0.539 183 S N -2.257 113.498 115.700 0.092 0.000 2.550 183 S HA 0.640 5.146 4.470 0.059 0.000 0.270 183 S C 0.634 175.299 174.600 0.109 0.000 1.145 183 S CA 0.119 58.365 58.200 0.077 0.000 0.852 183 S CB 1.468 64.688 63.200 0.033 0.000 1.119 183 S HN 0.309 nan 8.310 nan 0.000 0.465 184 G N 2.213 111.068 108.800 0.092 0.000 2.648 184 G HA2 -0.008 3.987 3.960 0.059 0.000 0.217 184 G HA3 -0.008 3.987 3.960 0.059 0.000 0.217 184 G C 1.142 176.078 174.900 0.061 0.000 1.386 184 G CA 0.687 45.850 45.100 0.104 0.000 0.920 184 G HN 0.864 nan 8.290 nan 0.000 0.540 185 N N 1.136 119.855 118.700 0.032 0.000 2.192 185 N HA -0.126 4.650 4.740 0.059 0.000 0.188 185 N C 1.662 177.155 175.510 -0.029 0.000 1.013 185 N CA 2.239 55.293 53.050 0.006 0.000 0.863 185 N CB -1.201 37.289 38.487 0.005 0.000 0.990 185 N HN 0.407 nan 8.380 nan 0.000 0.430 186 T N -3.753 110.778 114.554 -0.038 0.000 3.206 186 T HA 0.100 4.486 4.350 0.059 0.000 0.253 186 T C 0.262 174.857 174.700 -0.175 0.000 1.042 186 T CA 0.063 62.114 62.100 -0.081 0.000 0.931 186 T CB -1.432 67.407 68.868 -0.048 0.000 1.029 186 T HN 0.439 nan 8.240 nan 0.000 0.564 187 T N 0.550 114.972 114.554 -0.220 0.000 3.151 187 T HA -0.245 4.140 4.350 0.059 0.000 0.438 187 T C -0.262 174.020 174.700 -0.697 0.000 0.772 187 T CA 0.369 62.119 62.100 -0.583 0.000 2.200 187 T CB -2.395 65.965 68.868 -0.846 0.000 1.653 187 T HN 0.708 nan 8.240 nan 0.000 0.581 188 N N 0.772 119.317 118.700 -0.257 0.000 2.417 188 N HA 0.543 5.319 4.740 0.059 0.000 0.300 188 N C 0.305 175.757 175.510 -0.096 0.000 1.102 188 N CA -0.997 51.950 53.050 -0.171 0.000 0.886 188 N CB 1.215 39.657 38.487 -0.075 0.000 1.203 188 N HN 0.461 nan 8.380 nan 0.000 0.496 189 I N 0.956 121.347 120.570 -0.298 0.000 2.529 189 I HA 0.164 4.370 4.170 0.059 0.000 0.284 189 I C 1.205 177.110 176.117 -0.353 0.000 1.082 189 I CA -0.197 60.627 61.300 -0.793 0.000 1.406 189 I CB 0.876 38.335 38.000 -0.902 0.000 1.405 189 I HN 0.422 nan 8.210 nan 0.000 0.548 190 G N 3.664 112.312 108.800 -0.252 0.000 2.412 190 G HA2 0.493 4.489 3.960 0.059 0.000 0.318 190 G HA3 0.493 4.489 3.960 0.059 0.000 0.318 190 G C -0.246 174.742 174.900 0.147 0.000 1.146 190 G CA -0.434 44.695 45.100 0.048 0.000 0.882 190 G HN 0.672 nan 8.290 nan 0.000 0.501 191 S N 0.649 116.488 115.700 0.232 0.000 2.713 191 S HA 0.594 5.100 4.470 0.059 0.000 0.277 191 S C 0.738 175.486 174.600 0.247 0.000 1.168 191 S CA -0.765 57.610 58.200 0.291 0.000 0.994 191 S CB 0.656 64.166 63.200 0.516 0.000 1.054 191 S HN 0.966 nan 8.310 nan 0.000 0.555 192 I N -0.556 120.088 120.570 0.123 0.000 2.836 192 I HA 0.322 4.527 4.170 0.059 0.000 0.285 192 I C 0.012 176.254 176.117 0.208 0.000 1.174 192 I CA -0.376 60.940 61.300 0.026 0.000 1.405 192 I CB 0.110 37.963 38.000 -0.245 0.000 1.385 192 I HN 0.764 nan 8.210 nan 0.000 0.594 193 H N 4.970 124.077 119.070 0.062 0.000 2.787 193 H HA 0.785 5.376 4.556 0.059 0.000 0.275 193 H C -0.800 174.558 175.328 0.049 0.000 1.183 193 H CA -0.244 55.863 56.048 0.098 0.000 1.290 193 H CB 0.247 30.033 29.762 0.041 0.000 1.438 193 H HN 0.900 nan 8.280 nan 0.000 0.487 194 A N 4.373 127.246 122.820 0.089 0.000 2.588 194 A HA 0.381 4.736 4.320 0.059 0.000 0.290 194 A C -1.038 176.632 177.584 0.143 0.000 1.136 194 A CA -0.872 51.133 52.037 -0.053 0.000 0.681 194 A CB 0.961 19.891 19.000 -0.117 0.000 1.282 194 A HN 0.740 nan 8.150 nan 0.000 0.421 195 H N -0.146 118.998 119.070 0.125 0.000 2.771 195 H HA 0.099 4.690 4.556 0.059 0.000 0.364 195 H C 0.829 176.352 175.328 0.327 0.000 1.133 195 H CA 1.101 57.249 56.048 0.168 0.000 1.423 195 H CB 0.519 30.330 29.762 0.082 0.000 1.425 195 H HN 0.783 nan 8.280 nan 0.000 0.606 196 Y N 3.063 123.543 120.300 0.300 0.000 2.139 196 Y HA -0.363 4.220 4.550 0.055 0.000 0.282 196 Y C 2.419 178.447 175.900 0.214 0.000 1.179 196 Y CA 2.970 61.212 58.100 0.237 0.000 1.161 196 Y CB -0.415 38.133 38.460 0.147 0.000 0.970 196 Y HN 0.738 nan 8.280 nan 0.000 0.511 197 K N 0.168 120.623 120.400 0.092 0.000 2.074 197 K HA -0.215 4.141 4.320 0.059 0.000 0.209 197 K C 1.666 178.186 176.600 -0.133 0.000 1.048 197 K CA 2.111 58.358 56.287 -0.067 0.000 0.926 197 K CB -1.248 31.255 32.500 0.005 0.000 0.713 197 K HN 0.593 nan 8.250 nan 0.000 0.444 198 D N -0.904 119.462 120.400 -0.058 0.000 2.224 198 D HA 0.010 4.685 4.640 0.059 0.000 0.205 198 D C 1.656 177.748 176.300 -0.345 0.000 0.965 198 D CA 0.726 54.616 54.000 -0.182 0.000 0.852 198 D CB -0.226 40.465 40.800 -0.181 0.000 0.947 198 D HN 0.561 nan 8.370 nan 0.000 0.494 199 F N 0.409 120.098 119.950 -0.435 0.000 2.234 199 F HA -0.092 4.473 4.527 0.063 0.000 0.296 199 F C 2.452 177.735 175.800 -0.862 0.000 1.089 199 F CA 0.374 57.934 58.000 -0.732 0.000 1.343 199 F CB -0.297 38.075 39.000 -1.047 0.000 1.040 199 F HN -0.180 nan 8.300 nan 0.000 0.498 200 V N -0.169 119.397 119.914 -0.578 0.000 2.427 200 V HA -0.232 3.923 4.120 0.059 0.000 0.248 200 V C 1.747 177.644 176.094 -0.328 0.000 1.051 200 V CA 1.839 63.857 62.300 -0.470 0.000 1.048 200 V CB -0.543 31.004 31.823 -0.460 0.000 0.666 200 V HN 0.327 nan 8.190 nan 0.000 0.456 201 E N -0.100 119.925 120.200 -0.292 0.000 2.478 201 E HA 0.201 4.586 4.350 0.059 0.000 0.194 201 E C 1.542 177.992 176.600 -0.251 0.000 1.045 201 E CA 0.510 56.772 56.400 -0.229 0.000 0.868 201 E CB 0.185 29.777 29.700 -0.179 0.000 0.885 201 E HN 0.636 nan 8.360 nan 0.000 0.505 202 G N 1.416 110.020 108.800 -0.326 0.000 2.221 202 G HA2 -0.352 3.643 3.960 0.059 0.000 0.265 202 G HA3 -0.352 3.643 3.960 0.059 0.000 0.265 202 G C 0.321 175.032 174.900 -0.314 0.000 1.041 202 G CA 0.551 45.437 45.100 -0.357 0.000 0.807 202 G HN 0.356 nan 8.290 nan 0.000 0.502 203 K N 0.159 120.383 120.400 -0.293 0.000 2.111 203 K HA 0.726 5.081 4.320 0.059 0.000 0.249 203 K C 1.178 177.620 176.600 -0.264 0.000 1.157 203 K CA 0.820 56.969 56.287 -0.230 0.000 1.048 203 K CB 0.379 32.766 32.500 -0.188 0.000 1.498 203 K HN 1.465 nan 8.250 nan 0.000 0.344 204 G N 0.033 108.690 108.800 -0.240 0.000 2.641 204 G HA2 0.541 4.536 3.960 0.059 0.000 0.239 204 G HA3 0.541 4.536 3.960 0.059 0.000 0.239 204 G C 0.868 175.686 174.900 -0.137 0.000 1.402 204 G CA 0.145 45.120 45.100 -0.209 0.000 1.046 204 G HN 0.958 nan 8.290 nan 0.000 0.565 205 I N -4.179 116.317 120.570 -0.124 0.000 4.471 205 I HA 0.492 4.698 4.170 0.059 0.000 0.326 205 I C -0.244 175.766 176.117 -0.180 0.000 1.300 205 I CA -0.361 60.818 61.300 -0.202 0.000 1.237 205 I CB 0.397 38.181 38.000 -0.361 0.000 1.195 205 I HN 0.054 nan 8.210 nan 0.000 0.427 206 F N 3.148 123.171 119.950 0.122 0.000 2.418 206 F HA 0.246 4.808 4.527 0.057 0.000 0.341 206 F C 1.392 177.360 175.800 0.281 0.000 1.120 206 F CA -0.021 58.107 58.000 0.212 0.000 1.232 206 F CB 0.431 39.644 39.000 0.356 0.000 1.175 206 F HN -0.063 nan 8.300 nan 0.000 0.569 207 D N 0.009 120.656 120.400 0.412 0.000 2.183 207 D HA -0.030 4.646 4.640 0.059 0.000 0.203 207 D C 0.581 177.031 176.300 0.249 0.000 0.969 207 D CA 1.159 55.325 54.000 0.278 0.000 0.842 207 D CB 0.162 41.075 40.800 0.189 0.000 0.957 207 D HN 0.450 nan 8.370 nan 0.000 0.484 208 S N -1.717 114.063 115.700 0.132 0.000 2.672 208 S HA 0.245 4.750 4.470 0.059 0.000 0.271 208 S C 0.578 174.742 174.600 -0.726 0.000 1.171 208 S CA -0.844 57.112 58.200 -0.407 0.000 0.817 208 S CB 2.234 65.299 63.200 -0.226 0.000 1.150 208 S HN -0.062 nan 8.310 nan 0.000 0.478 209 E N 0.403 119.806 120.200 -1.329 0.000 2.152 209 E HA -0.181 4.205 4.350 0.059 0.000 0.192 209 E C 1.311 177.784 176.600 -0.211 0.000 0.983 209 E CA 1.235 57.095 56.400 -0.899 0.000 0.818 209 E CB -0.188 28.874 29.700 -1.063 0.000 0.758 209 E HN 0.696 nan 8.360 nan 0.000 0.467 210 D N 0.591 120.871 120.400 -0.200 0.000 2.144 210 D HA -0.229 4.446 4.640 0.059 0.000 0.199 210 D C 1.782 178.079 176.300 -0.005 0.000 0.984 210 D CA 1.022 54.992 54.000 -0.049 0.000 0.834 210 D CB 0.072 40.854 40.800 -0.029 0.000 0.955 210 D HN 0.313 nan 8.370 nan 0.000 0.465 211 E N -0.902 119.303 120.200 0.008 0.000 2.107 211 E HA -0.144 4.241 4.350 0.059 0.000 0.191 211 E C 2.108 178.581 176.600 -0.212 0.000 0.982 211 E CA 0.325 56.784 56.400 0.098 0.000 0.809 211 E CB -0.225 29.650 29.700 0.292 0.000 0.756 211 E HN 0.281 nan 8.360 nan 0.000 0.459 212 F N 1.415 121.004 119.950 -0.602 0.000 2.046 212 F HA -0.213 4.348 4.527 0.056 0.000 0.297 212 F C 1.850 177.421 175.800 -0.381 0.000 1.123 212 F CA 1.479 58.816 58.000 -1.105 0.000 1.199 212 F CB -0.586 38.115 39.000 -0.498 0.000 0.972 212 F HN -0.030 nan 8.300 nan 0.000 0.474 213 L N 0.200 121.066 121.223 -0.594 0.000 2.046 213 L HA -0.225 4.151 4.340 0.059 0.000 0.208 213 L C 2.266 178.961 176.870 -0.293 0.000 1.077 213 L CA 1.946 56.458 54.840 -0.546 0.000 0.747 213 L CB -0.803 41.177 42.059 -0.132 0.000 0.896 213 L HN 0.241 nan 8.230 nan 0.000 0.432 214 D N -1.180 119.132 120.400 -0.147 0.000 2.144 214 D HA -0.263 4.413 4.640 0.059 0.000 0.200 214 D C 2.025 178.259 176.300 -0.109 0.000 0.978 214 D CA 1.046 55.045 54.000 -0.001 0.000 0.833 214 D CB -0.039 40.884 40.800 0.205 0.000 0.961 214 D HN 0.294 nan 8.370 nan 0.000 0.470 215 Y N -0.619 119.349 120.300 -0.554 0.000 2.114 215 Y HA -0.175 4.409 4.550 0.057 0.000 0.284 215 Y C 1.759 177.309 175.900 -0.583 0.000 1.143 215 Y CA 1.834 59.414 58.100 -0.865 0.000 1.135 215 Y CB -0.546 37.297 38.460 -1.029 0.000 0.980 215 Y HN 0.078 nan 8.280 nan 0.000 0.499 216 W N 0.272 121.431 121.300 -0.235 0.000 2.425 216 W HA -0.031 4.673 4.660 0.072 0.000 0.277 216 W C 2.325 178.673 176.519 -0.285 0.000 1.231 216 W CA 0.882 58.031 57.345 -0.326 0.000 1.248 216 W CB -0.096 29.117 29.460 -0.412 0.000 1.117 216 W HN -0.113 nan 8.180 nan 0.000 0.568 217 R N 0.003 120.452 120.500 -0.085 0.000 2.236 217 R HA 0.003 4.378 4.340 0.059 0.000 0.208 217 R C 0.960 177.228 176.300 -0.053 0.000 1.036 217 R CA 0.778 56.846 56.100 -0.054 0.000 1.001 217 R CB -0.197 30.075 30.300 -0.048 0.000 0.896 217 R HN 0.207 nan 8.270 nan 0.000 0.464 218 N N -0.651 117.977 118.700 -0.120 0.000 2.177 218 N HA -0.036 4.740 4.740 0.059 0.000 0.218 218 N C -0.862 174.385 175.510 -0.439 0.000 1.182 218 N CA -0.104 52.828 53.050 -0.196 0.000 0.882 218 N CB 0.675 39.049 38.487 -0.189 0.000 1.052 218 N HN 0.101 nan 8.380 nan 0.000 0.519 219 Y N 2.881 122.813 120.300 -0.614 0.000 2.442 219 Y HA 0.020 4.607 4.550 0.062 0.000 0.330 219 Y C 0.487 176.040 175.900 -0.578 0.000 1.129 219 Y CA 0.014 57.590 58.100 -0.874 0.000 1.365 219 Y CB 0.501 38.394 38.460 -0.946 0.000 1.233 219 Y HN -0.090 nan 8.280 nan 0.000 0.529 220 E N 5.669 125.355 120.200 -0.856 0.000 2.343 220 E HA 0.106 4.492 4.350 0.059 0.000 0.269 220 E C 0.762 177.166 176.600 -0.327 0.000 1.047 220 E CA -0.220 55.884 56.400 -0.493 0.000 0.874 220 E CB 1.011 30.411 29.700 -0.501 0.000 1.033 220 E HN 0.819 nan 8.360 nan 0.000 0.409 221 R N 0.470 120.955 120.500 -0.026 0.000 2.120 221 R HA -0.025 4.351 4.340 0.059 0.000 0.234 221 R C 0.468 176.814 176.300 0.076 0.000 1.123 221 R CA 1.107 57.300 56.100 0.154 0.000 0.975 221 R CB 0.067 30.445 30.300 0.130 0.000 0.866 221 R HN 0.408 nan 8.270 nan 0.000 0.446 222 T N -1.733 112.793 114.554 -0.047 0.000 2.903 222 T HA 0.181 4.567 4.350 0.059 0.000 0.299 222 T C 0.620 175.257 174.700 -0.106 0.000 1.093 222 T CA -0.791 61.285 62.100 -0.039 0.000 1.002 222 T CB 2.097 70.955 68.868 -0.016 0.000 1.127 222 T HN -0.151 nan 8.240 nan 0.000 0.488 223 S N 1.375 117.030 115.700 -0.074 0.000 2.390 223 S HA -0.289 4.216 4.470 0.059 0.000 0.234 223 S C 2.851 177.390 174.600 -0.102 0.000 1.063 223 S CA 2.451 60.597 58.200 -0.090 0.000 1.108 223 S CB -0.848 62.328 63.200 -0.039 0.000 0.975 223 S HN 0.878 nan 8.310 nan 0.000 0.442 224 Q N 0.886 120.642 119.800 -0.073 0.000 2.062 224 Q HA -0.166 4.209 4.340 0.059 0.000 0.209 224 Q C 2.226 178.168 176.000 -0.097 0.000 0.996 224 Q CA 2.188 57.951 55.803 -0.067 0.000 0.859 224 Q CB -1.328 27.381 28.738 -0.048 0.000 0.920 224 Q HN 0.681 nan 8.270 nan 0.000 0.415 225 L N -0.387 120.762 121.223 -0.122 0.000 1.994 225 L HA -0.199 4.177 4.340 0.059 0.000 0.208 225 L C 2.974 179.704 176.870 -0.234 0.000 1.071 225 L CA 1.745 56.489 54.840 -0.160 0.000 0.745 225 L CB -0.439 41.517 42.059 -0.171 0.000 0.892 225 L HN 0.413 nan 8.230 nan 0.000 0.431 226 R N 0.155 120.469 120.500 -0.311 0.000 2.159 226 R HA -0.183 4.193 4.340 0.059 0.000 0.237 226 R C 2.327 178.468 176.300 -0.265 0.000 1.131 226 R CA 1.483 57.330 56.100 -0.422 0.000 0.982 226 R CB -1.149 28.852 30.300 -0.498 0.000 0.868 226 R HN 0.629 nan 8.270 nan 0.000 0.453 227 N N 1.277 119.879 118.700 -0.163 0.000 2.205 227 N HA -0.188 4.587 4.740 0.059 0.000 0.186 227 N C 1.407 176.881 175.510 -0.061 0.000 1.015 227 N CA 1.755 54.752 53.050 -0.088 0.000 0.862 227 N CB -0.901 37.550 38.487 -0.060 0.000 0.986 227 N HN 0.607 nan 8.380 nan 0.000 0.429 228 D N -1.318 119.036 120.400 -0.077 0.000 2.427 228 D HA 0.404 5.080 4.640 0.059 0.000 0.224 228 D C 1.025 177.316 176.300 -0.016 0.000 1.157 228 D CA 0.513 54.496 54.000 -0.029 0.000 0.828 228 D CB -0.189 40.597 40.800 -0.024 0.000 0.974 228 D HN 0.677 nan 8.370 nan 0.000 0.498 229 K N -1.620 118.731 120.400 -0.081 0.000 2.850 229 K HA 0.392 4.748 4.320 0.059 0.000 0.262 229 K C -1.283 175.303 176.600 -0.025 0.000 2.026 229 K CA -0.080 56.138 56.287 -0.115 0.000 1.108 229 K CB 1.220 33.438 32.500 -0.469 0.000 2.419 229 K HN 0.393 nan 8.250 nan 0.000 0.398 230 Y N -1.130 119.004 120.300 -0.275 0.000 2.565 230 Y HA 0.504 5.089 4.550 0.058 0.000 0.330 230 Y C -0.774 174.988 175.900 -0.230 0.000 1.150 230 Y CA -1.013 56.985 58.100 -0.170 0.000 1.055 230 Y CB 0.833 39.236 38.460 -0.094 0.000 1.337 230 Y HN 0.162 nan 8.280 nan 0.000 0.457 231 N N 1.191 119.949 118.700 0.096 0.000 2.166 231 N HA 0.052 4.828 4.740 0.059 0.000 0.213 231 N C -0.987 174.685 175.510 0.271 0.000 1.222 231 N CA 0.231 53.316 53.050 0.057 0.000 0.900 231 N CB 0.601 39.098 38.487 0.018 0.000 1.055 231 N HN 0.866 nan 8.380 nan 0.000 0.515 232 N N -0.407 118.504 118.700 0.351 0.000 2.934 232 N HA 0.079 4.854 4.740 0.059 0.000 0.253 232 N C 0.436 176.121 175.510 0.292 0.000 1.466 232 N CA -0.596 52.624 53.050 0.283 0.000 0.858 232 N CB 0.667 39.237 38.487 0.139 0.000 1.459 232 N HN -0.257 nan 8.380 nan 0.000 0.532 233 I N 0.952 121.545 120.570 0.038 0.000 2.264 233 I HA -0.177 4.028 4.170 0.059 0.000 0.248 233 I C 1.757 177.952 176.117 0.130 0.000 1.111 233 I CA 1.711 63.001 61.300 -0.018 0.000 1.382 233 I CB -0.506 37.315 38.000 -0.299 0.000 1.060 233 I HN 0.606 nan 8.210 nan 0.000 0.418 234 S N 0.016 115.768 115.700 0.087 0.000 2.368 234 S HA -0.184 4.321 4.470 0.059 0.000 0.224 234 S C 1.872 176.544 174.600 0.121 0.000 1.029 234 S CA 1.456 59.706 58.200 0.083 0.000 0.988 234 S CB -0.376 62.856 63.200 0.053 0.000 0.838 234 S HN 0.550 nan 8.310 nan 0.000 0.462 235 E N -0.164 120.136 120.200 0.166 0.000 2.150 235 E HA -0.150 4.236 4.350 0.059 0.000 0.193 235 E C 1.813 178.547 176.600 0.223 0.000 0.985 235 E CA 0.959 57.481 56.400 0.203 0.000 0.814 235 E CB -0.189 29.651 29.700 0.234 0.000 0.752 235 E HN 0.665 nan 8.360 nan 0.000 0.466 236 Y N 1.617 121.906 120.300 -0.018 0.000 2.200 236 Y HA -0.151 4.436 4.550 0.062 0.000 0.290 236 Y C 2.014 177.927 175.900 0.021 0.000 1.137 236 Y CA 1.508 59.380 58.100 -0.380 0.000 1.163 236 Y CB -0.033 38.142 38.460 -0.474 0.000 0.988 236 Y HN -0.201 nan 8.280 nan 0.000 0.518 237 R N 0.221 120.691 120.500 -0.049 0.000 2.120 237 R HA -0.177 4.198 4.340 0.059 0.000 0.234 237 R C 2.270 178.550 176.300 -0.033 0.000 1.123 237 R CA 1.337 57.375 56.100 -0.104 0.000 0.975 237 R CB -0.439 29.881 30.300 0.033 0.000 0.866 237 R HN 0.445 nan 8.270 nan 0.000 0.446 238 N N -0.082 118.653 118.700 0.058 0.000 2.250 238 N HA -0.167 4.609 4.740 0.059 0.000 0.181 238 N C 1.540 177.154 175.510 0.174 0.000 1.017 238 N CA 0.817 53.945 53.050 0.130 0.000 0.866 238 N CB -0.016 38.548 38.487 0.129 0.000 0.985 238 N HN 0.261 nan 8.380 nan 0.000 0.429 239 W N 1.961 123.235 121.300 -0.043 0.000 2.358 239 W HA -0.080 4.617 4.660 0.061 0.000 0.303 239 W C 1.895 178.342 176.519 -0.119 0.000 1.208 239 W CA 0.769 58.092 57.345 -0.038 0.000 1.274 239 W CB -0.282 29.194 29.460 0.028 0.000 1.138 239 W HN -0.042 nan 8.180 nan 0.000 0.515 240 I N 0.293 120.731 120.570 -0.219 0.000 2.127 240 I HA -0.311 3.894 4.170 0.059 0.000 0.241 240 I C 2.344 178.301 176.117 -0.267 0.000 1.075 240 I CA 1.842 62.912 61.300 -0.383 0.000 1.334 240 I CB -1.998 35.793 38.000 -0.348 0.000 1.040 240 I HN 0.170 nan 8.210 nan 0.000 0.405 241 Y N 2.576 122.751 120.300 -0.209 0.000 2.128 241 Y HA -0.232 4.354 4.550 0.059 0.000 0.284 241 Y C 2.693 178.497 175.900 -0.161 0.000 1.154 241 Y CA 1.729 59.739 58.100 -0.150 0.000 1.149 241 Y CB -0.536 37.868 38.460 -0.093 0.000 0.976 241 Y HN 0.054 nan 8.280 nan 0.000 0.505 242 R N 0.115 120.365 120.500 -0.416 0.000 2.303 242 R HA -0.022 4.353 4.340 0.059 0.000 0.225 242 R C 1.256 177.283 176.300 -0.456 0.000 1.114 242 R CA 0.960 56.783 56.100 -0.461 0.000 1.007 242 R CB -0.612 29.579 30.300 -0.181 0.000 0.861 242 R HN 0.675 nan 8.270 nan 0.000 0.471 243 G N 0.681 109.189 108.800 -0.487 0.000 2.145 243 G HA2 -0.268 3.728 3.960 0.059 0.000 0.176 243 G HA3 -0.268 3.728 3.960 0.059 0.000 0.176 243 G C 0.060 174.630 174.900 -0.550 0.000 1.013 243 G CA -0.173 44.664 45.100 -0.438 0.000 0.689 243 G HN 0.323 nan 8.290 nan 0.000 0.506 244 R N -2.406 117.522 120.500 -0.952 0.000 3.875 244 R HA -0.206 4.170 4.340 0.059 0.000 0.321 244 R C 0.939 176.765 176.300 -0.790 0.000 1.196 244 R CA 2.376 57.529 56.100 -1.578 0.000 0.868 244 R CB -2.420 27.276 30.300 -1.007 0.000 1.333 244 R HN 1.682 nan 8.270 nan 0.000 0.522 245 K N 0.000 120.061 120.400 -0.565 0.000 2.780 245 K HA 0.000 4.355 4.320 0.059 0.000 0.191 245 K CA 0.000 56.163 56.287 -0.206 0.000 0.838 245 K CB 0.000 32.392 32.500 -0.181 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543