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 3aj1_1_H DATA FIRST_RESID 2 DATA SEQUENCE TIFEKKPDFT LFLQTLSWEI DDQVGIEVRN ELLREVGRGX GTRIXPPPCQ DATA SEQUENCE TVDKLQIELN ALLALIGWGT VTLELLSEDQ SLRIVHENLP QVGSAGEPSG DATA SEQUENCE TWLAPVLEGL YGRWVTSQAG AFGDYVVTRD VDAEDLNAVP RQTIIXYXRV DATA SEQUENCE RSSAT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.773 174.700 0.121 0.000 1.109 2 T CA 0.000 62.141 62.100 0.068 0.000 1.349 2 T CB 0.000 68.896 68.868 0.047 0.000 0.612 3 I N 2.642 123.270 120.570 0.097 0.000 2.618 3 I HA 0.222 4.392 4.170 -0.000 0.000 0.284 3 I C 1.036 177.284 176.117 0.219 0.000 1.146 3 I CA 0.166 61.543 61.300 0.128 0.000 1.425 3 I CB 0.103 38.143 38.000 0.068 0.000 1.383 3 I HN 0.542 nan 8.210 nan 0.000 0.562 4 F N 3.355 123.300 119.950 -0.008 0.000 2.722 4 F HA -0.066 4.462 4.527 -0.000 0.000 0.298 4 F C 1.961 177.757 175.800 -0.006 0.000 1.175 4 F CA 0.869 58.865 58.000 -0.006 0.000 1.462 4 F CB -0.285 38.712 39.000 -0.004 0.000 1.111 4 F HN 0.644 nan 8.300 nan 0.000 0.592 5 E N -0.942 119.335 120.200 0.130 0.000 2.571 5 E HA 0.072 4.422 4.350 -0.000 0.000 0.222 5 E C 0.360 176.975 176.600 0.024 0.000 0.904 5 E CA 0.083 56.523 56.400 0.067 0.000 1.157 5 E CB 0.234 29.981 29.700 0.077 0.000 1.158 5 E HN -0.315 nan 8.360 nan 0.000 0.540 6 K N 3.111 123.520 120.400 0.015 0.000 2.228 6 K HA 0.074 4.394 4.320 -0.000 0.000 0.284 6 K C -0.496 176.085 176.600 -0.032 0.000 1.088 6 K CA -0.072 56.208 56.287 -0.012 0.000 0.941 6 K CB 0.184 32.673 32.500 -0.017 0.000 1.158 6 K HN 0.141 nan 8.250 nan 0.000 0.438 7 K N 3.087 123.467 120.400 -0.033 0.000 2.218 7 K HA 0.359 4.679 4.320 -0.000 0.000 0.276 7 K C -2.307 174.229 176.600 -0.107 0.000 1.022 7 K CA -1.963 54.296 56.287 -0.046 0.000 0.946 7 K CB -0.184 32.309 32.500 -0.013 0.000 1.000 7 K HN 0.134 nan 8.250 nan 0.000 0.468 8 P HA 0.050 nan 4.420 nan 0.000 0.265 8 P C -0.896 176.084 177.300 -0.534 0.000 1.193 8 P CA 0.033 62.889 63.100 -0.408 0.000 0.765 8 P CB 0.331 31.675 31.700 -0.593 0.000 0.823 9 D N 1.130 121.255 120.400 -0.458 0.000 2.198 9 D HA 0.252 4.892 4.640 -0.000 0.000 0.245 9 D C -0.305 175.739 176.300 -0.426 0.000 1.079 9 D CA -0.340 53.467 54.000 -0.323 0.000 0.854 9 D CB 0.349 41.068 40.800 -0.134 0.000 1.148 9 D HN 0.170 nan 8.370 nan 0.000 0.456 10 F N 1.355 121.356 119.950 0.085 0.000 2.678 10 F HA 0.118 4.644 4.527 -0.000 0.000 0.305 10 F C 2.267 178.165 175.800 0.162 0.000 1.090 10 F CA -0.202 57.886 58.000 0.148 0.000 1.272 10 F CB -0.075 39.033 39.000 0.181 0.000 1.060 10 F HN 0.359 nan 8.300 nan 0.000 0.576 11 T N 1.110 115.784 114.554 0.201 0.000 2.653 11 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 11 T C 2.171 176.920 174.700 0.082 0.000 1.035 11 T CA 1.331 63.501 62.100 0.116 0.000 1.154 11 T CB -0.340 68.558 68.868 0.051 0.000 0.862 11 T HN 0.252 nan 8.240 nan 0.000 0.441 12 L N -0.135 121.137 121.223 0.081 0.000 2.072 12 L HA 0.039 4.379 4.340 -0.000 0.000 0.205 12 L C 2.328 179.241 176.870 0.071 0.000 1.079 12 L CA 1.563 56.426 54.840 0.039 0.000 0.752 12 L CB -0.638 41.437 42.059 0.025 0.000 0.906 12 L HN 0.238 nan 8.230 nan 0.000 0.436 13 F N 0.862 120.835 119.950 0.038 0.000 2.091 13 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 13 F C 2.253 178.065 175.800 0.021 0.000 1.103 13 F CA 1.747 59.785 58.000 0.063 0.000 1.228 13 F CB -0.308 38.799 39.000 0.177 0.000 0.984 13 F HN -0.019 nan 8.300 nan 0.000 0.477 14 L N -0.320 120.863 121.223 -0.066 0.000 2.156 14 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 14 L C 2.447 179.119 176.870 -0.330 0.000 1.095 14 L CA 1.075 55.778 54.840 -0.228 0.000 0.770 14 L CB -0.695 41.374 42.059 0.016 0.000 0.914 14 L HN 0.274 nan 8.230 nan 0.000 0.439 15 Q N -0.492 119.183 119.800 -0.208 0.000 2.079 15 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 15 Q C 2.243 178.108 176.000 -0.225 0.000 0.974 15 Q CA 2.144 57.826 55.803 -0.201 0.000 0.840 15 Q CB -0.203 28.443 28.738 -0.152 0.000 0.898 15 Q HN 0.607 nan 8.270 nan 0.000 0.430 16 T N -0.603 113.800 114.554 -0.252 0.000 2.904 16 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 16 T C 1.823 176.384 174.700 -0.232 0.000 1.059 16 T CA 0.588 62.555 62.100 -0.222 0.000 1.137 16 T CB -0.203 68.554 68.868 -0.184 0.000 0.879 16 T HN 0.089 nan 8.240 nan 0.000 0.467 17 L N 2.696 123.655 121.223 -0.441 0.000 2.017 17 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 17 L C 2.801 179.430 176.870 -0.403 0.000 1.073 17 L CA 2.250 56.816 54.840 -0.458 0.000 0.745 17 L CB -0.992 40.655 42.059 -0.687 0.000 0.894 17 L HN 0.515 nan 8.230 nan 0.000 0.432 18 S N -1.854 113.407 115.700 -0.731 0.000 2.400 18 S HA -0.256 4.214 4.470 -0.000 0.000 0.232 18 S C 1.829 176.172 174.600 -0.428 0.000 1.025 18 S CA 1.198 58.688 58.200 -1.184 0.000 0.993 18 S CB -1.271 60.712 63.200 -2.028 0.000 0.808 18 S HN 0.585 nan 8.310 nan 0.000 0.478 19 W N 1.911 122.967 121.300 -0.406 0.000 2.378 19 W HA 0.139 4.799 4.660 -0.000 0.000 0.313 19 W C 2.828 179.270 176.519 -0.129 0.000 1.197 19 W CA 1.200 58.416 57.345 -0.216 0.000 1.304 19 W CB -0.728 28.620 29.460 -0.186 0.000 1.148 19 W HN 0.307 nan 8.180 nan 0.000 0.494 20 E N 0.388 120.655 120.200 0.111 0.000 2.085 20 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 20 E C 1.919 178.539 176.600 0.033 0.000 0.994 20 E CA 1.791 58.227 56.400 0.060 0.000 0.801 20 E CB -0.666 29.051 29.700 0.029 0.000 0.743 20 E HN 0.271 nan 8.360 nan 0.000 0.453 21 I N 0.579 121.169 120.570 0.033 0.000 2.226 21 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 21 I C 1.721 177.884 176.117 0.078 0.000 1.100 21 I CA 1.397 62.749 61.300 0.086 0.000 1.374 21 I CB -0.272 37.843 38.000 0.192 0.000 1.057 21 I HN 0.069 nan 8.210 nan 0.000 0.413 22 D N 0.579 121.014 120.400 0.057 0.000 2.149 22 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 22 D C 1.883 178.155 176.300 -0.047 0.000 0.990 22 D CA 1.195 55.196 54.000 0.002 0.000 0.839 22 D CB -0.259 40.480 40.800 -0.102 0.000 0.948 22 D HN 0.320 nan 8.370 nan 0.000 0.460 23 D N -0.206 120.164 120.400 -0.050 0.000 2.123 23 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 23 D C 1.729 178.025 176.300 -0.007 0.000 0.976 23 D CA 0.716 54.693 54.000 -0.037 0.000 0.831 23 D CB 0.273 41.071 40.800 -0.004 0.000 0.974 23 D HN 0.280 nan 8.370 nan 0.000 0.469 24 Q N -0.115 119.691 119.800 0.010 0.000 2.137 24 Q HA 0.002 4.342 4.340 -0.000 0.000 0.198 24 Q C 0.959 176.967 176.000 0.013 0.000 0.960 24 Q CA 0.552 56.364 55.803 0.016 0.000 0.847 24 Q CB 0.856 29.610 28.738 0.025 0.000 0.915 24 Q HN 0.225 nan 8.270 nan 0.000 0.448 25 V N -4.175 115.749 119.914 0.016 0.000 3.126 25 V HA 0.830 4.950 4.120 -0.000 0.000 0.314 25 V C 0.165 176.263 176.094 0.006 0.000 1.138 25 V CA -0.729 61.578 62.300 0.012 0.000 1.034 25 V CB 1.201 33.035 31.823 0.019 0.000 1.075 25 V HN 0.111 nan 8.190 nan 0.000 0.442 26 G N 0.063 108.863 108.800 -0.001 0.000 2.508 26 G HA2 0.429 4.389 3.960 -0.000 0.000 0.278 26 G HA3 0.429 4.389 3.960 -0.000 0.000 0.278 26 G C 0.470 175.367 174.900 -0.004 0.000 1.389 26 G CA -0.129 44.966 45.100 -0.008 0.000 1.050 26 G HN 0.774 nan 8.290 nan 0.000 0.522 27 I N -0.720 119.842 120.570 -0.013 0.000 2.127 27 I HA -0.106 4.064 4.170 -0.000 0.000 0.241 27 I C 2.634 178.732 176.117 -0.033 0.000 1.075 27 I CA 1.555 62.845 61.300 -0.018 0.000 1.334 27 I CB -0.209 37.778 38.000 -0.022 0.000 1.040 27 I HN 0.548 nan 8.210 nan 0.000 0.405 28 E N -0.041 120.141 120.200 -0.030 0.000 2.152 28 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 28 E C 2.208 178.785 176.600 -0.037 0.000 0.983 28 E CA 0.835 57.214 56.400 -0.035 0.000 0.818 28 E CB -0.079 29.605 29.700 -0.026 0.000 0.758 28 E HN 0.265 nan 8.360 nan 0.000 0.467 29 V N 0.664 120.563 119.914 -0.026 0.000 2.548 29 V HA -0.143 3.977 4.120 -0.000 0.000 0.249 29 V C 2.491 178.568 176.094 -0.029 0.000 1.055 29 V CA 1.802 64.089 62.300 -0.021 0.000 1.065 29 V CB -0.474 31.344 31.823 -0.008 0.000 0.681 29 V HN 0.261 nan 8.190 nan 0.000 0.462 30 R N 0.602 121.084 120.500 -0.030 0.000 2.066 30 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 30 R C 2.120 178.331 176.300 -0.149 0.000 1.131 30 R CA 1.877 57.945 56.100 -0.053 0.000 0.955 30 R CB -0.249 30.049 30.300 -0.004 0.000 0.851 30 R HN 0.481 nan 8.270 nan 0.000 0.432 31 N N 0.801 119.417 118.700 -0.140 0.000 2.244 31 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 31 N C 1.534 176.967 175.510 -0.128 0.000 1.016 31 N CA 1.137 54.090 53.050 -0.163 0.000 0.866 31 N CB -0.206 38.209 38.487 -0.120 0.000 0.980 31 N HN 0.279 nan 8.380 nan 0.000 0.430 32 E N 0.982 121.129 120.200 -0.089 0.000 2.158 32 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 32 E C 1.887 178.443 176.600 -0.073 0.000 0.982 32 E CA 0.153 56.511 56.400 -0.070 0.000 0.823 32 E CB -0.324 29.348 29.700 -0.047 0.000 0.766 32 E HN 0.199 nan 8.360 nan 0.000 0.468 33 L N 0.157 121.335 121.223 -0.075 0.000 1.989 33 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 33 L C 2.098 178.910 176.870 -0.096 0.000 1.071 33 L CA 1.599 56.400 54.840 -0.066 0.000 0.749 33 L CB -0.454 41.579 42.059 -0.044 0.000 0.890 33 L HN 0.266 nan 8.230 nan 0.000 0.431 34 L N -0.897 120.230 121.223 -0.160 0.000 2.156 34 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 34 L C 2.724 179.502 176.870 -0.153 0.000 1.095 34 L CA 0.694 55.414 54.840 -0.200 0.000 0.770 34 L CB -0.474 41.362 42.059 -0.372 0.000 0.914 34 L HN 0.242 nan 8.230 nan 0.000 0.439 35 R N 0.035 120.454 120.500 -0.134 0.000 2.081 35 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 35 R C 2.281 178.520 176.300 -0.102 0.000 1.131 35 R CA 1.557 57.592 56.100 -0.109 0.000 0.960 35 R CB -0.071 30.178 30.300 -0.085 0.000 0.856 35 R HN 0.172 nan 8.270 nan 0.000 0.436 36 E N 0.028 120.176 120.200 -0.086 0.000 2.072 36 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 36 E C 1.793 178.343 176.600 -0.083 0.000 0.982 36 E CA 0.976 57.332 56.400 -0.073 0.000 0.803 36 E CB -0.032 29.636 29.700 -0.054 0.000 0.755 36 E HN 0.041 nan 8.360 nan 0.000 0.453 37 V N 0.272 120.136 119.914 -0.084 0.000 2.332 37 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 37 V C 2.264 178.279 176.094 -0.131 0.000 1.055 37 V CA 1.956 64.205 62.300 -0.085 0.000 1.038 37 V CB -1.120 30.668 31.823 -0.059 0.000 0.651 37 V HN 0.481 nan 8.190 nan 0.000 0.450 38 G N -0.321 108.385 108.800 -0.156 0.000 2.421 38 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 38 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 38 G C 1.734 176.479 174.900 -0.258 0.000 1.171 38 G CA 0.684 45.644 45.100 -0.233 0.000 0.775 38 G HN 0.428 nan 8.290 nan 0.000 0.543 39 R N 0.535 120.925 120.500 -0.184 0.000 2.096 39 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 39 R C 1.994 178.213 176.300 -0.136 0.000 1.127 39 R CA 0.491 56.497 56.100 -0.156 0.000 0.968 39 R CB -0.563 29.677 30.300 -0.099 0.000 0.861 39 R HN 0.348 nan 8.270 nan 0.000 0.440 43 T N -1.398 113.149 114.554 -0.012 0.000 3.067 43 T HA 0.226 4.576 4.350 -0.000 0.000 0.257 43 T C 2.050 176.759 174.700 0.016 0.000 1.105 43 T CA 0.796 62.903 62.100 0.012 0.000 1.104 43 T CB 0.192 69.054 68.868 -0.010 0.000 0.925 43 T HN 0.218 nan 8.240 nan 0.000 0.498 44 R N 0.409 120.914 120.500 0.008 0.000 2.206 44 R HA 0.455 4.795 4.340 -0.000 0.000 0.198 44 R C 0.780 177.094 176.300 0.024 0.000 0.986 44 R CA 0.422 56.523 56.100 0.003 0.000 1.029 44 R CB 0.112 30.398 30.300 -0.023 0.000 0.966 44 R HN 0.592 nan 8.270 nan 0.000 0.487 48 P HA 0.341 nan 4.420 nan 0.000 0.274 48 P C -2.642 174.624 177.300 -0.057 0.000 1.260 48 P CA -1.048 62.010 63.100 -0.070 0.000 0.793 48 P CB -0.939 30.725 31.700 -0.061 0.000 1.048 49 P HA 0.176 nan 4.420 nan 0.000 0.280 49 P C -0.580 176.707 177.300 -0.022 0.000 1.300 49 P CA -0.167 62.920 63.100 -0.022 0.000 0.785 49 P CB -0.006 31.686 31.700 -0.013 0.000 0.874 50 C N 3.581 122.868 119.300 -0.021 0.000 2.365 50 C HA 0.179 4.639 4.460 -0.000 0.000 0.351 50 C C 1.944 176.931 174.990 -0.005 0.000 1.240 50 C CA -0.115 58.891 59.018 -0.019 0.000 2.062 50 C CB 0.763 28.485 27.740 -0.030 0.000 2.387 50 C HN 0.579 nan 8.230 nan 0.000 0.537 51 Q N 0.988 120.786 119.800 -0.003 0.000 2.123 51 Q HA 0.023 4.363 4.340 -0.000 0.000 0.199 51 Q C 1.142 177.147 176.000 0.009 0.000 0.966 51 Q CA 1.215 57.021 55.803 0.006 0.000 0.845 51 Q CB -0.184 28.556 28.738 0.004 0.000 0.907 51 Q HN 0.962 nan 8.270 nan 0.000 0.439 52 T N -4.811 109.744 114.554 0.002 0.000 2.865 52 T HA 0.452 4.802 4.350 -0.000 0.000 0.294 52 T C 0.819 175.516 174.700 -0.005 0.000 1.119 52 T CA -0.719 61.383 62.100 0.002 0.000 1.007 52 T CB 1.007 69.876 68.868 0.001 0.000 1.225 52 T HN -0.225 nan 8.240 nan 0.000 0.515 53 V N 0.847 120.757 119.914 -0.006 0.000 2.295 53 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 53 V C 2.560 178.646 176.094 -0.013 0.000 1.049 53 V CA 2.522 64.815 62.300 -0.012 0.000 1.024 53 V CB -0.943 30.870 31.823 -0.015 0.000 0.648 53 V HN 1.095 nan 8.190 nan 0.000 0.447 54 D N 0.252 120.645 120.400 -0.011 0.000 2.106 54 D HA -0.225 4.415 4.640 -0.000 0.000 0.191 54 D C 2.180 178.471 176.300 -0.015 0.000 0.997 54 D CA 1.732 55.724 54.000 -0.012 0.000 0.834 54 D CB -0.138 40.657 40.800 -0.009 0.000 0.956 54 D HN 0.379 nan 8.370 nan 0.000 0.448 55 K N -0.674 119.716 120.400 -0.016 0.000 2.097 55 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 55 K C 2.065 178.645 176.600 -0.034 0.000 1.049 55 K CA 0.827 57.100 56.287 -0.023 0.000 0.933 55 K CB -0.230 32.257 32.500 -0.021 0.000 0.717 55 K HN 0.166 nan 8.250 nan 0.000 0.442 56 L N 1.696 122.901 121.223 -0.030 0.000 2.056 56 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 56 L C 2.450 179.300 176.870 -0.034 0.000 1.078 56 L CA 1.672 56.489 54.840 -0.039 0.000 0.749 56 L CB -0.499 41.547 42.059 -0.021 0.000 0.901 56 L HN 0.194 nan 8.230 nan 0.000 0.433 57 Q N -0.419 119.372 119.800 -0.015 0.000 2.061 57 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 57 Q C 2.273 178.265 176.000 -0.014 0.000 0.984 57 Q CA 2.461 58.263 55.803 -0.002 0.000 0.846 57 Q CB -0.240 28.496 28.738 -0.004 0.000 0.902 57 Q HN 0.655 nan 8.270 nan 0.000 0.421 58 I N 0.902 121.457 120.570 -0.026 0.000 2.179 58 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 58 I C 2.318 178.401 176.117 -0.055 0.000 1.088 58 I CA 1.118 62.399 61.300 -0.032 0.000 1.357 58 I CB -0.308 37.675 38.000 -0.029 0.000 1.051 58 I HN 0.231 nan 8.210 nan 0.000 0.409 59 E N 0.729 120.881 120.200 -0.081 0.000 2.118 59 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 59 E C 2.314 178.792 176.600 -0.203 0.000 0.992 59 E CA 1.268 57.587 56.400 -0.134 0.000 0.804 59 E CB -0.340 29.268 29.700 -0.153 0.000 0.741 59 E HN 0.525 nan 8.360 nan 0.000 0.458 60 L N 1.000 122.108 121.223 -0.191 0.000 2.109 60 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 60 L C 2.102 178.925 176.870 -0.080 0.000 1.086 60 L CA 0.678 55.371 54.840 -0.246 0.000 0.760 60 L CB -0.455 41.577 42.059 -0.045 0.000 0.910 60 L HN 0.063 nan 8.230 nan 0.000 0.437 61 N N 0.567 119.257 118.700 -0.017 0.000 2.166 61 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 61 N C 1.877 177.385 175.510 -0.003 0.000 1.019 61 N CA 1.530 54.588 53.050 0.013 0.000 0.856 61 N CB -0.099 38.394 38.487 0.010 0.000 0.993 61 N HN 0.324 nan 8.380 nan 0.000 0.426 62 A N 1.034 123.828 122.820 -0.043 0.000 1.898 62 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 62 A C 2.140 179.696 177.584 -0.046 0.000 1.181 62 A CA 0.910 52.921 52.037 -0.044 0.000 0.620 62 A CB -0.448 18.514 19.000 -0.063 0.000 0.819 62 A HN 0.082 nan 8.150 nan 0.000 0.442 63 L N -0.280 120.881 121.223 -0.103 0.000 1.994 63 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 63 L C 2.540 179.430 176.870 0.033 0.000 1.071 63 L CA 1.500 56.286 54.840 -0.090 0.000 0.745 63 L CB -1.344 40.542 42.059 -0.289 0.000 0.892 63 L HN 0.369 nan 8.230 nan 0.000 0.431 64 L N -0.845 120.435 121.223 0.095 0.000 2.079 64 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 64 L C 2.585 179.552 176.870 0.161 0.000 1.081 64 L CA 1.235 56.192 54.840 0.195 0.000 0.752 64 L CB -0.786 41.431 42.059 0.263 0.000 0.896 64 L HN 0.272 nan 8.230 nan 0.000 0.433 65 A N -0.384 122.494 122.820 0.098 0.000 2.015 65 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 65 A C 2.182 179.815 177.584 0.081 0.000 1.163 65 A CA 1.130 53.218 52.037 0.085 0.000 0.646 65 A CB -0.508 18.522 19.000 0.050 0.000 0.806 65 A HN 0.291 nan 8.150 nan 0.000 0.448 66 L N 0.247 121.506 121.223 0.060 0.000 2.079 66 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 66 L C 2.019 178.934 176.870 0.074 0.000 1.081 66 L CA 2.174 57.043 54.840 0.049 0.000 0.752 66 L CB -0.332 41.739 42.059 0.021 0.000 0.896 66 L HN 0.651 nan 8.230 nan 0.000 0.433 67 I N -5.406 115.225 120.570 0.101 0.000 4.082 67 I HA 0.460 4.630 4.170 -0.000 0.000 0.337 67 I C 1.234 177.543 176.117 0.319 0.000 1.352 67 I CA 0.435 61.823 61.300 0.146 0.000 1.097 67 I CB -0.173 37.826 38.000 -0.002 0.000 1.048 67 I HN 0.217 nan 8.210 nan 0.000 0.393 68 G N 1.249 110.220 108.800 0.285 0.000 2.225 68 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 68 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 68 G C -0.211 174.917 174.900 0.379 0.000 1.060 68 G CA 0.293 45.564 45.100 0.284 0.000 0.833 68 G HN 0.600 nan 8.290 nan 0.000 0.498 69 W N 0.336 121.716 121.300 0.133 0.000 3.239 69 W HA 0.509 5.169 4.660 -0.000 0.000 0.348 69 W C 1.375 178.055 176.519 0.267 0.000 1.183 69 W CA 0.822 58.280 57.345 0.189 0.000 1.819 69 W CB 0.353 29.927 29.460 0.189 0.000 1.091 69 W HN 1.240 nan 8.180 nan 0.000 0.629 70 G N 0.150 109.129 108.800 0.299 0.000 2.352 70 G HA2 0.144 4.104 3.960 -0.000 0.000 0.324 70 G HA3 0.144 4.104 3.960 -0.000 0.000 0.324 70 G C -0.363 174.528 174.900 -0.016 0.000 1.249 70 G CA -0.462 44.699 45.100 0.102 0.000 1.053 70 G HN 0.215 nan 8.290 nan 0.000 0.492 71 T N -3.256 111.184 114.554 -0.191 0.000 2.901 71 T HA 0.856 5.206 4.350 -0.000 0.000 0.293 71 T C -0.956 173.601 174.700 -0.238 0.000 1.084 71 T CA -0.105 61.915 62.100 -0.133 0.000 1.008 71 T CB 2.050 70.882 68.868 -0.060 0.000 1.170 71 T HN 2.109 nan 8.240 nan 0.000 0.509 72 V N 1.212 121.083 119.914 -0.071 0.000 2.971 72 V HA 0.833 4.953 4.120 -0.000 0.000 0.309 72 V C -0.569 175.513 176.094 -0.019 0.000 1.130 72 V CA -0.050 62.232 62.300 -0.029 0.000 0.964 72 V CB 2.380 34.295 31.823 0.153 0.000 1.029 72 V HN 1.497 nan 8.190 nan 0.000 0.427 73 T N 4.991 119.519 114.554 -0.042 0.000 2.856 73 T HA 0.771 5.121 4.350 -0.000 0.000 0.283 73 T C -1.037 173.624 174.700 -0.065 0.000 1.008 73 T CA -0.640 61.435 62.100 -0.042 0.000 0.997 73 T CB 1.393 70.237 68.868 -0.040 0.000 0.992 73 T HN 0.584 nan 8.240 nan 0.000 0.454 74 L N 2.351 123.543 121.223 -0.052 0.000 2.341 74 L HA 0.661 5.001 4.340 -0.000 0.000 0.278 74 L C -0.091 176.747 176.870 -0.054 0.000 1.005 74 L CA -0.809 53.992 54.840 -0.067 0.000 0.818 74 L CB 1.940 43.971 42.059 -0.046 0.000 1.259 74 L HN 0.787 nan 8.230 nan 0.000 0.418 75 E N 3.414 123.576 120.200 -0.063 0.000 2.246 75 E HA 0.425 4.775 4.350 -0.000 0.000 0.266 75 E C -1.414 175.171 176.600 -0.025 0.000 0.880 75 E CA -0.698 55.681 56.400 -0.036 0.000 0.762 75 E CB 1.976 31.659 29.700 -0.028 0.000 1.180 75 E HN 0.540 nan 8.360 nan 0.000 0.416 76 L N 5.007 126.223 121.223 -0.013 0.000 2.315 76 L HA 0.186 4.526 4.340 -0.000 0.000 0.283 76 L C -0.711 176.171 176.870 0.019 0.000 1.089 76 L CA -0.547 54.293 54.840 0.000 0.000 0.833 76 L CB 0.419 42.478 42.059 -0.001 0.000 1.170 76 L HN 0.452 nan 8.230 nan 0.000 0.442 77 L N 3.738 124.984 121.223 0.039 0.000 2.314 77 L HA 0.205 4.545 4.340 -0.000 0.000 0.275 77 L C 1.050 177.947 176.870 0.045 0.000 1.068 77 L CA 0.489 55.359 54.840 0.050 0.000 0.894 77 L CB 0.849 42.959 42.059 0.084 0.000 1.275 77 L HN 0.472 nan 8.230 nan 0.000 0.432 78 S N 1.538 117.258 115.700 0.033 0.000 2.851 78 S HA 0.037 4.507 4.470 -0.000 0.000 0.227 78 S C 1.079 175.695 174.600 0.027 0.000 0.958 78 S CA 0.341 58.560 58.200 0.032 0.000 0.990 78 S CB -0.078 63.137 63.200 0.025 0.000 0.790 78 S HN 0.648 nan 8.310 nan 0.000 0.509 79 E N -0.193 120.024 120.200 0.027 0.000 2.474 79 E HA 0.098 4.448 4.350 -0.000 0.000 0.215 79 E C 0.620 177.229 176.600 0.015 0.000 0.867 79 E CA 0.067 56.478 56.400 0.018 0.000 1.135 79 E CB 0.238 29.947 29.700 0.015 0.000 1.147 79 E HN 0.165 nan 8.360 nan 0.000 0.534 80 D N 0.447 120.859 120.400 0.021 0.000 2.395 80 D HA -0.010 4.630 4.640 -0.000 0.000 0.213 80 D C -0.263 176.055 176.300 0.029 0.000 1.110 80 D CA 0.086 54.091 54.000 0.009 0.000 0.835 80 D CB 0.217 41.014 40.800 -0.005 0.000 0.965 80 D HN -0.197 nan 8.370 nan 0.000 0.505 81 Q N -0.105 119.721 119.800 0.043 0.000 2.406 81 Q HA -0.209 4.131 4.340 -0.000 0.000 0.339 81 Q C -0.465 175.591 176.000 0.093 0.000 1.337 81 Q CA 1.024 56.868 55.803 0.067 0.000 0.985 81 Q CB -2.950 25.827 28.738 0.066 0.000 1.216 81 Q HN 0.458 nan 8.270 nan 0.000 0.415 82 S N -1.459 114.296 115.700 0.092 0.000 2.632 82 S HA 0.811 5.281 4.470 -0.000 0.000 0.289 82 S C -0.724 173.933 174.600 0.095 0.000 1.115 82 S CA -1.193 57.082 58.200 0.125 0.000 0.889 82 S CB 2.885 66.199 63.200 0.189 0.000 1.116 82 S HN 0.280 nan 8.310 nan 0.000 0.486 83 L N 1.972 123.237 121.223 0.069 0.000 2.319 83 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 83 L C -0.191 176.644 176.870 -0.058 0.000 1.005 83 L CA -0.435 54.398 54.840 -0.012 0.000 0.828 83 L CB 1.341 43.346 42.059 -0.090 0.000 1.227 83 L HN 1.049 nan 8.230 nan 0.000 0.415 84 R N 5.355 125.784 120.500 -0.119 0.000 2.298 84 R HA 0.504 4.844 4.340 -0.000 0.000 0.310 84 R C -0.825 175.286 176.300 -0.315 0.000 1.068 84 R CA -0.259 55.608 56.100 -0.388 0.000 0.957 84 R CB 0.575 30.675 30.300 -0.333 0.000 1.003 84 R HN 0.663 nan 8.270 nan 0.000 0.454 85 I N 5.389 125.724 120.570 -0.391 0.000 2.330 85 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 85 I C -0.670 175.280 176.117 -0.278 0.000 1.001 85 I CA -0.980 60.124 61.300 -0.327 0.000 1.193 85 I CB 1.916 39.658 38.000 -0.430 0.000 1.345 85 I HN 0.308 nan 8.210 nan 0.000 0.461 86 V N 5.780 125.584 119.914 -0.183 0.000 2.313 86 V HA 0.203 4.323 4.120 -0.000 0.000 0.278 86 V C -0.348 175.729 176.094 -0.029 0.000 1.017 86 V CA -0.599 61.641 62.300 -0.100 0.000 0.823 86 V CB 0.926 32.700 31.823 -0.081 0.000 1.010 86 V HN 0.616 nan 8.190 nan 0.000 0.443 87 H N 3.568 122.602 119.070 -0.060 0.000 2.552 87 H HA 0.484 5.040 4.556 -0.000 0.000 0.311 87 H C -0.022 175.334 175.328 0.047 0.000 1.071 87 H CA -0.194 55.877 56.048 0.038 0.000 1.307 87 H CB 0.861 30.694 29.762 0.119 0.000 1.416 87 H HN 0.697 nan 8.280 nan 0.000 0.464 88 E N 3.044 123.187 120.200 -0.095 0.000 2.222 88 E HA 0.171 4.521 4.350 -0.000 0.000 0.272 88 E C -0.234 176.376 176.600 0.017 0.000 0.982 88 E CA -0.766 55.631 56.400 -0.006 0.000 0.842 88 E CB 0.989 30.671 29.700 -0.031 0.000 1.144 88 E HN 0.846 nan 8.360 nan 0.000 0.397 89 N N 0.786 119.534 118.700 0.080 0.000 2.758 89 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 89 N C -0.746 174.849 175.510 0.140 0.000 1.076 89 N CA -0.172 52.926 53.050 0.080 0.000 0.696 89 N CB -1.099 37.413 38.487 0.042 0.000 0.979 89 N HN 0.294 nan 8.380 nan 0.000 0.550 90 L N 0.734 122.083 121.223 0.210 0.000 2.601 90 L HA 0.145 4.485 4.340 -0.000 0.000 0.277 90 L C -1.845 174.973 176.870 -0.087 0.000 1.219 90 L CA -0.614 54.274 54.840 0.081 0.000 0.915 90 L CB 0.260 42.333 42.059 0.023 0.000 1.160 90 L HN -0.017 nan 8.230 nan 0.000 0.494 91 P HA -0.028 nan 4.420 nan 0.000 0.263 91 P C -1.247 175.940 177.300 -0.189 0.000 1.195 91 P CA 0.193 63.113 63.100 -0.301 0.000 0.762 91 P CB 0.365 31.695 31.700 -0.617 0.000 0.799 92 Q N 2.518 122.265 119.800 -0.087 0.000 2.267 92 Q HA 0.312 4.652 4.340 -0.000 0.000 0.255 92 Q C -0.843 175.145 176.000 -0.019 0.000 0.923 92 Q CA -0.397 55.387 55.803 -0.031 0.000 0.925 92 Q CB 0.683 29.416 28.738 -0.007 0.000 1.195 92 Q HN 0.177 nan 8.270 nan 0.000 0.417 93 V N 4.890 124.812 119.914 0.013 0.000 2.454 93 V HA 0.381 4.501 4.120 -0.000 0.000 0.255 93 V C 0.382 176.465 176.094 -0.017 0.000 1.009 93 V CA 0.601 62.902 62.300 0.003 0.000 1.149 93 V CB 0.047 31.892 31.823 0.036 0.000 1.418 93 V HN 1.091 nan 8.190 nan 0.000 0.567 94 G N 2.735 111.533 108.800 -0.002 0.000 2.584 94 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.229 94 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.229 94 G C 0.719 175.656 174.900 0.062 0.000 1.320 94 G CA 0.295 45.405 45.100 0.017 0.000 0.891 94 G HN 1.202 nan 8.290 nan 0.000 0.573 95 S N -0.151 115.622 115.700 0.123 0.000 2.539 95 S HA 0.667 5.137 4.470 -0.000 0.000 0.221 95 S C 1.259 175.925 174.600 0.109 0.000 0.987 95 S CA 1.386 59.660 58.200 0.124 0.000 0.929 95 S CB 0.328 63.615 63.200 0.146 0.000 0.832 95 S HN 2.275 nan 8.310 nan 0.000 0.492 96 A N 1.183 124.057 122.820 0.091 0.000 2.507 96 A HA 0.606 4.926 4.320 -0.000 0.000 0.235 96 A C 1.081 178.774 177.584 0.182 0.000 1.070 96 A CA 0.479 52.538 52.037 0.037 0.000 0.768 96 A CB -0.838 18.076 19.000 -0.143 0.000 1.011 96 A HN 1.766 nan 8.150 nan 0.000 0.502 97 G N 0.440 109.361 108.800 0.200 0.000 2.497 97 G HA2 0.328 4.288 3.960 -0.000 0.000 0.686 97 G HA3 0.328 4.288 3.960 -0.000 0.000 0.686 97 G C -1.209 173.736 174.900 0.075 0.000 1.288 97 G CA -0.391 44.815 45.100 0.177 0.000 0.899 97 G HN 0.970 nan 8.290 nan 0.000 0.608 98 E N 1.400 121.625 120.200 0.041 0.000 2.325 98 E HA 0.515 4.865 4.350 -0.000 0.000 0.248 98 E C -2.057 174.554 176.600 0.017 0.000 0.912 98 E CA -1.315 55.097 56.400 0.021 0.000 0.782 98 E CB 2.072 31.776 29.700 0.006 0.000 1.264 98 E HN 0.553 nan 8.360 nan 0.000 0.417 99 P HA 0.106 nan 4.420 nan 0.000 0.272 99 P C -0.398 176.927 177.300 0.040 0.000 1.230 99 P CA -0.539 62.577 63.100 0.027 0.000 0.788 99 P CB 0.737 32.452 31.700 0.025 0.000 0.949 100 S N 0.150 115.874 115.700 0.040 0.000 2.593 100 S HA 0.268 4.738 4.470 -0.000 0.000 0.300 100 S C 1.506 176.141 174.600 0.059 0.000 1.267 100 S CA 1.074 59.306 58.200 0.053 0.000 1.065 100 S CB -0.653 62.575 63.200 0.047 0.000 0.807 100 S HN 0.978 nan 8.310 nan 0.000 0.499 101 G N 2.126 110.972 108.800 0.078 0.000 2.213 101 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.226 101 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.226 101 G C 0.621 175.567 174.900 0.078 0.000 0.992 101 G CA 0.391 45.533 45.100 0.070 0.000 0.632 101 G HN 1.153 nan 8.290 nan 0.000 0.511 102 T N -3.280 111.327 114.554 0.089 0.000 3.214 102 T HA 0.246 4.596 4.350 -0.000 0.000 0.264 102 T C 1.411 176.173 174.700 0.105 0.000 1.012 102 T CA 0.651 62.793 62.100 0.070 0.000 0.901 102 T CB -0.198 68.692 68.868 0.036 0.000 1.070 102 T HN 0.520 nan 8.240 nan 0.000 0.561 103 W N 1.247 122.530 121.300 -0.029 0.000 2.274 103 W HA -0.168 4.492 4.660 -0.000 0.000 0.314 103 W C 1.190 177.695 176.519 -0.024 0.000 1.254 103 W CA 0.980 58.309 57.345 -0.026 0.000 1.265 103 W CB -0.331 29.118 29.460 -0.018 0.000 1.141 103 W HN 0.328 nan 8.180 nan 0.000 0.505 104 L N 0.670 121.936 121.223 0.072 0.000 2.610 104 L HA 0.125 4.465 4.340 -0.000 0.000 0.232 104 L C 2.436 179.254 176.870 -0.088 0.000 1.149 104 L CA 1.330 56.141 54.840 -0.048 0.000 0.872 104 L CB -1.666 40.373 42.059 -0.033 0.000 0.992 104 L HN 0.111 nan 8.230 nan 0.000 0.447 105 A N 0.664 123.428 122.820 -0.093 0.000 1.948 105 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 105 A C -0.212 177.322 177.584 -0.083 0.000 1.177 105 A CA 1.601 53.594 52.037 -0.074 0.000 0.636 105 A CB -1.529 17.441 19.000 -0.051 0.000 0.815 105 A HN 0.341 nan 8.150 nan 0.000 0.449 106 P HA -0.002 nan 4.420 nan 0.000 0.229 106 P C 1.398 178.627 177.300 -0.118 0.000 1.160 106 P CA 0.559 63.582 63.100 -0.128 0.000 0.777 106 P CB -0.037 31.555 31.700 -0.179 0.000 0.814 107 V N -0.555 119.293 119.914 -0.110 0.000 2.407 107 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 107 V C 2.231 178.262 176.094 -0.104 0.000 1.055 107 V CA 1.532 63.784 62.300 -0.080 0.000 1.049 107 V CB -1.163 30.697 31.823 0.061 0.000 0.662 107 V HN 0.057 nan 8.190 nan 0.000 0.455 108 L N -0.125 121.072 121.223 -0.043 0.000 2.131 108 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 108 L C 2.421 179.316 176.870 0.042 0.000 1.092 108 L CA 1.637 56.464 54.840 -0.021 0.000 0.759 108 L CB -0.938 41.144 42.059 0.040 0.000 0.903 108 L HN 0.397 nan 8.230 nan 0.000 0.435 109 E N -1.007 119.192 120.200 -0.001 0.000 2.051 109 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 109 E C 2.155 178.734 176.600 -0.036 0.000 0.991 109 E CA 1.101 57.505 56.400 0.006 0.000 0.799 109 E CB -0.415 29.273 29.700 -0.019 0.000 0.748 109 E HN 0.568 nan 8.360 nan 0.000 0.449 110 G N 1.282 110.022 108.800 -0.101 0.000 2.404 110 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 110 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 110 G C 1.558 176.312 174.900 -0.243 0.000 1.174 110 G CA 0.562 45.577 45.100 -0.141 0.000 0.780 110 G HN 0.131 nan 8.290 nan 0.000 0.537 111 L N -0.586 120.405 121.223 -0.386 0.000 1.994 111 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 111 L C 2.641 178.981 176.870 -0.883 0.000 1.071 111 L CA 1.684 56.055 54.840 -0.781 0.000 0.745 111 L CB -0.665 40.804 42.059 -0.983 0.000 0.892 111 L HN 0.276 nan 8.230 nan 0.000 0.431 112 Y N 0.024 120.070 120.300 -0.422 0.000 2.293 112 Y HA -0.054 4.496 4.550 -0.000 0.000 0.291 112 Y C 2.482 178.349 175.900 -0.055 0.000 1.137 112 Y CA 1.277 59.288 58.100 -0.148 0.000 1.202 112 Y CB -1.178 37.273 38.460 -0.014 0.000 0.990 112 Y HN 0.285 nan 8.280 nan 0.000 0.537 113 G N -0.294 108.533 108.800 0.045 0.000 2.440 113 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 113 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 113 G C 1.747 176.674 174.900 0.044 0.000 1.154 113 G CA 1.121 46.251 45.100 0.051 0.000 0.767 113 G HN 0.269 nan 8.290 nan 0.000 0.552 114 R N -0.945 119.527 120.500 -0.046 0.000 2.115 114 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 114 R C 2.169 178.558 176.300 0.148 0.000 1.100 114 R CA 1.060 57.153 56.100 -0.011 0.000 0.980 114 R CB -0.408 29.817 30.300 -0.126 0.000 0.875 114 R HN 0.440 nan 8.270 nan 0.000 0.445 115 W N -0.404 120.903 121.300 0.012 0.000 2.407 115 W HA 0.023 4.683 4.660 -0.000 0.000 0.305 115 W C 2.053 178.599 176.519 0.045 0.000 1.196 115 W CA 0.331 57.685 57.345 0.016 0.000 1.311 115 W CB -0.976 28.490 29.460 0.010 0.000 1.135 115 W HN -0.057 nan 8.180 nan 0.000 0.514 116 V N 0.322 120.424 119.914 0.314 0.000 2.295 116 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 116 V C 2.263 178.462 176.094 0.175 0.000 1.049 116 V CA 2.548 64.961 62.300 0.187 0.000 1.024 116 V CB -1.236 30.671 31.823 0.140 0.000 0.648 116 V HN 0.116 nan 8.190 nan 0.000 0.447 117 T N 0.168 114.834 114.554 0.186 0.000 2.720 117 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 117 T C 1.999 176.780 174.700 0.135 0.000 1.037 117 T CA 1.921 64.125 62.100 0.173 0.000 1.144 117 T CB -0.400 68.545 68.868 0.127 0.000 0.864 117 T HN 0.722 nan 8.240 nan 0.000 0.444 118 S N 0.475 116.254 115.700 0.133 0.000 2.500 118 S HA -0.086 4.384 4.470 -0.000 0.000 0.239 118 S C 1.707 176.354 174.600 0.077 0.000 0.989 118 S CA 1.018 59.277 58.200 0.099 0.000 0.951 118 S CB -0.190 63.079 63.200 0.116 0.000 0.759 118 S HN 0.345 nan 8.310 nan 0.000 0.523 119 Q N -0.619 119.239 119.800 0.096 0.000 2.171 119 Q HA 0.585 4.925 4.340 -0.000 0.000 0.218 119 Q C 1.507 177.567 176.000 0.100 0.000 0.822 119 Q CA 0.460 56.306 55.803 0.072 0.000 0.987 119 Q CB 0.227 29.002 28.738 0.061 0.000 1.144 119 Q HN 0.575 nan 8.270 nan 0.000 0.494 120 A N -0.364 122.541 122.820 0.142 0.000 2.119 120 A HA 0.406 4.726 4.320 -0.000 0.000 0.217 120 A C 1.308 178.980 177.584 0.146 0.000 1.153 120 A CA 0.987 53.161 52.037 0.228 0.000 0.692 120 A CB -0.774 18.373 19.000 0.245 0.000 0.799 120 A HN 0.485 nan 8.150 nan 0.000 0.458 121 G N -1.513 107.320 108.800 0.055 0.000 2.601 121 G HA2 0.006 3.965 3.960 -0.000 0.000 0.261 121 G HA3 0.006 3.965 3.960 -0.000 0.000 0.261 121 G C 1.137 175.950 174.900 -0.146 0.000 1.289 121 G CA 0.742 45.822 45.100 -0.034 0.000 0.920 121 G HN 1.425 nan 8.290 nan 0.000 0.571 122 A N -1.452 121.133 122.820 -0.392 0.000 2.014 122 A HA 0.437 4.757 4.320 -0.000 0.000 0.218 122 A C 1.955 179.217 177.584 -0.536 0.000 1.163 122 A CA 2.208 53.869 52.037 -0.627 0.000 0.652 122 A CB -0.239 18.127 19.000 -1.057 0.000 0.808 122 A HN 0.899 nan 8.150 nan 0.000 0.449 123 F N -0.758 119.201 119.950 0.015 0.000 2.704 123 F HA 0.333 4.860 4.527 -0.000 0.000 0.304 123 F C 1.320 177.086 175.800 -0.058 0.000 1.094 123 F CA -0.060 57.935 58.000 -0.009 0.000 1.275 123 F CB 0.395 39.401 39.000 0.009 0.000 1.073 123 F HN 0.205 nan 8.300 nan 0.000 0.586 124 G N 0.353 109.191 108.800 0.063 0.000 2.372 124 G HA2 0.426 4.386 3.960 -0.000 0.000 0.323 124 G HA3 0.426 4.386 3.960 -0.000 0.000 0.323 124 G C -1.834 172.858 174.900 -0.346 0.000 1.152 124 G CA -0.166 44.817 45.100 -0.195 0.000 0.906 124 G HN 0.026 nan 8.290 nan 0.000 0.460 125 D N 0.895 120.896 120.400 -0.665 0.000 2.389 125 D HA 0.418 5.058 4.640 -0.000 0.000 0.256 125 D C -1.310 174.728 176.300 -0.437 0.000 1.239 125 D CA -0.423 53.357 54.000 -0.367 0.000 0.925 125 D CB 0.457 41.140 40.800 -0.194 0.000 1.145 125 D HN 0.247 nan 8.370 nan 0.000 0.542 126 Y N 1.440 121.768 120.300 0.046 0.000 2.468 126 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 126 Y C 0.290 176.216 175.900 0.044 0.000 1.021 126 Y CA -1.204 56.926 58.100 0.050 0.000 1.079 126 Y CB 1.914 40.411 38.460 0.061 0.000 1.226 126 Y HN 0.188 nan 8.280 nan 0.000 0.460 127 V N 0.374 120.416 119.914 0.214 0.000 2.815 127 V HA 0.864 4.983 4.120 -0.000 0.000 0.314 127 V C -1.249 174.926 176.094 0.135 0.000 1.064 127 V CA -0.916 61.467 62.300 0.138 0.000 0.952 127 V CB 1.729 33.601 31.823 0.083 0.000 1.020 127 V HN 0.498 nan 8.190 nan 0.000 0.439 128 V N 4.041 124.015 119.914 0.099 0.000 2.384 128 V HA 0.726 4.846 4.120 -0.000 0.000 0.287 128 V C 0.318 176.451 176.094 0.066 0.000 1.020 128 V CA 0.372 62.722 62.300 0.083 0.000 0.850 128 V CB 1.576 33.447 31.823 0.080 0.000 0.987 128 V HN 1.257 nan 8.190 nan 0.000 0.436 129 T N 2.374 116.975 114.554 0.079 0.000 2.886 129 T HA 0.557 4.907 4.350 -0.000 0.000 0.292 129 T C -0.461 174.286 174.700 0.079 0.000 1.012 129 T CA -0.866 61.274 62.100 0.066 0.000 0.982 129 T CB 1.617 70.521 68.868 0.060 0.000 1.018 129 T HN 0.589 nan 8.240 nan 0.000 0.451 130 R N 2.058 122.587 120.500 0.048 0.000 2.401 130 R HA 0.149 4.489 4.340 -0.000 0.000 0.299 130 R C -0.702 175.643 176.300 0.075 0.000 1.064 130 R CA -0.216 55.910 56.100 0.044 0.000 1.000 130 R CB 0.268 30.576 30.300 0.014 0.000 0.973 130 R HN 0.731 nan 8.270 nan 0.000 0.438 131 D N 4.855 125.324 120.400 0.115 0.000 2.454 131 D HA 0.041 4.681 4.640 -0.000 0.000 0.225 131 D C 0.344 176.700 176.300 0.092 0.000 1.081 131 D CA -0.160 53.927 54.000 0.145 0.000 0.864 131 D CB 1.823 42.823 40.800 0.334 0.000 1.040 131 D HN 0.356 nan 8.370 nan 0.000 0.517 132 V N 3.796 123.744 119.914 0.057 0.000 2.788 132 V HA -0.136 3.984 4.120 -0.000 0.000 0.251 132 V C 1.647 177.765 176.094 0.039 0.000 1.068 132 V CA 1.815 64.139 62.300 0.039 0.000 1.090 132 V CB 0.108 31.945 31.823 0.023 0.000 0.710 132 V HN 0.582 nan 8.190 nan 0.000 0.467 133 D N 0.838 121.262 120.400 0.039 0.000 2.194 133 D HA -0.025 4.615 4.640 -0.000 0.000 0.204 133 D C 1.799 178.125 176.300 0.043 0.000 0.964 133 D CA 1.348 55.367 54.000 0.031 0.000 0.846 133 D CB -0.511 40.299 40.800 0.017 0.000 0.962 133 D HN 0.399 nan 8.370 nan 0.000 0.490 134 A N 0.296 123.158 122.820 0.071 0.000 2.239 134 A HA -0.053 4.267 4.320 -0.000 0.000 0.209 134 A C 1.491 179.121 177.584 0.075 0.000 1.171 134 A CA 0.324 52.417 52.037 0.093 0.000 0.768 134 A CB -0.619 18.493 19.000 0.188 0.000 0.790 134 A HN 0.301 nan 8.150 nan 0.000 0.478 135 E N 0.165 120.400 120.200 0.057 0.000 2.445 135 E HA -0.064 4.286 4.350 -0.000 0.000 0.189 135 E C 0.585 177.204 176.600 0.031 0.000 1.069 135 E CA 0.500 56.924 56.400 0.040 0.000 0.871 135 E CB 0.138 29.859 29.700 0.035 0.000 0.991 135 E HN 0.839 nan 8.360 nan 0.000 0.481 136 D N 0.028 120.447 120.400 0.032 0.000 2.514 136 D HA -0.052 4.588 4.640 -0.000 0.000 0.249 136 D C 1.801 178.115 176.300 0.023 0.000 1.036 136 D CA 0.033 54.047 54.000 0.024 0.000 0.911 136 D CB -0.320 40.492 40.800 0.020 0.000 1.145 136 D HN 0.161 nan 8.370 nan 0.000 0.495 137 L N 0.500 121.739 121.223 0.027 0.000 2.240 137 L HA 0.097 4.437 4.340 -0.000 0.000 0.211 137 L C 2.099 178.984 176.870 0.024 0.000 1.106 137 L CA 0.566 55.421 54.840 0.025 0.000 0.793 137 L CB -0.301 41.774 42.059 0.028 0.000 0.927 137 L HN 0.081 nan 8.230 nan 0.000 0.446 138 N N 0.534 119.251 118.700 0.028 0.000 2.409 138 N HA -0.039 4.701 4.740 -0.000 0.000 0.179 138 N C 0.979 176.500 175.510 0.019 0.000 1.032 138 N CA 0.701 53.765 53.050 0.023 0.000 0.898 138 N CB 0.175 38.677 38.487 0.024 0.000 0.971 138 N HN 0.207 nan 8.380 nan 0.000 0.441 139 A N 1.344 124.176 122.820 0.020 0.000 2.364 139 A HA -0.163 4.157 4.320 -0.000 0.000 0.288 139 A C 0.711 178.305 177.584 0.017 0.000 1.433 139 A CA 0.507 52.555 52.037 0.018 0.000 0.757 139 A CB -2.250 16.759 19.000 0.015 0.000 1.098 139 A HN 0.214 nan 8.150 nan 0.000 0.380 140 V N -2.201 117.724 119.914 0.019 0.000 3.051 140 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 140 V C -1.069 175.037 176.094 0.020 0.000 1.083 140 V CA -1.603 60.708 62.300 0.019 0.000 1.104 140 V CB -0.345 31.489 31.823 0.020 0.000 1.027 140 V HN 0.485 nan 8.190 nan 0.000 0.483 141 P HA 0.197 nan 4.420 nan 0.000 0.269 141 P C 0.577 177.893 177.300 0.026 0.000 1.217 141 P CA -0.229 62.884 63.100 0.022 0.000 0.783 141 P CB 0.384 32.097 31.700 0.021 0.000 0.898 142 R N 1.515 122.031 120.500 0.025 0.000 2.091 142 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 142 R C 1.455 177.775 176.300 0.033 0.000 1.136 142 R CA 1.833 57.950 56.100 0.028 0.000 0.959 142 R CB -0.399 29.917 30.300 0.026 0.000 0.856 142 R HN 0.427 nan 8.270 nan 0.000 0.437 143 Q N -0.136 119.685 119.800 0.036 0.000 2.280 143 Q HA 0.121 4.461 4.340 -0.000 0.000 0.202 143 Q C -0.397 175.648 176.000 0.076 0.000 0.903 143 Q CA 0.341 56.171 55.803 0.046 0.000 0.948 143 Q CB 0.841 29.601 28.738 0.037 0.000 1.058 143 Q HN 0.156 nan 8.270 nan 0.000 0.493 144 T N 2.163 116.755 114.554 0.064 0.000 2.767 144 T HA 0.405 4.755 4.350 -0.000 0.000 0.288 144 T C 0.121 174.861 174.700 0.067 0.000 0.963 144 T CA -0.308 61.838 62.100 0.076 0.000 1.019 144 T CB 0.907 69.802 68.868 0.045 0.000 0.923 144 T HN -0.022 nan 8.240 nan 0.000 0.468 145 I N 4.699 125.325 120.570 0.093 0.000 2.378 145 I HA 0.480 4.650 4.170 -0.000 0.000 0.291 145 I C 0.263 176.390 176.117 0.016 0.000 0.992 145 I CA -0.743 60.587 61.300 0.050 0.000 1.154 145 I CB 1.112 39.135 38.000 0.037 0.000 1.315 145 I HN 0.554 nan 8.210 nan 0.000 0.448 151 V N 2.437 122.506 119.914 0.258 0.000 2.617 151 V HA -0.014 4.106 4.120 -0.000 0.000 0.304 151 V C 1.035 177.147 176.094 0.029 0.000 1.040 151 V CA 0.365 62.701 62.300 0.060 0.000 1.149 151 V CB 0.196 32.023 31.823 0.007 0.000 0.914 151 V HN 0.556 nan 8.190 nan 0.000 0.487 152 R N 3.629 124.116 120.500 -0.021 0.000 2.489 152 R HA 0.076 4.416 4.340 -0.000 0.000 0.287 152 R C 1.510 177.801 176.300 -0.015 0.000 1.053 152 R CA 0.473 56.569 56.100 -0.006 0.000 1.036 152 R CB 0.706 30.996 30.300 -0.017 0.000 0.966 152 R HN 0.978 nan 8.270 nan 0.000 0.432 153 S N 2.339 118.038 115.700 -0.002 0.000 2.357 153 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 153 S C 0.742 175.337 174.600 -0.009 0.000 1.031 153 S CA 0.658 58.855 58.200 -0.005 0.000 0.982 153 S CB -0.175 63.025 63.200 -0.001 0.000 0.853 153 S HN 0.805 nan 8.310 nan 0.000 0.458 154 S N 0.524 116.219 115.700 -0.008 0.000 3.436 154 S HA -0.123 4.347 4.470 -0.000 0.000 0.393 154 S C 0.482 175.077 174.600 -0.007 0.000 0.914 154 S CA 0.477 58.672 58.200 -0.008 0.000 1.317 154 S CB -1.487 61.705 63.200 -0.012 0.000 0.920 154 S HN 1.228 nan 8.310 nan 0.000 0.564 155 A N 1.926 124.743 122.820 -0.006 0.000 1.935 155 A HA 0.645 4.965 4.320 -0.000 0.000 0.202 155 A C 0.964 178.545 177.584 -0.005 0.000 1.772 155 A CA 1.030 53.064 52.037 -0.005 0.000 1.013 155 A CB 0.454 19.451 19.000 -0.005 0.000 1.077 155 A HN 0.919 nan 8.150 nan 0.000 0.565 156 T N 0.000 114.551 114.554 -0.005 0.000 3.816 156 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 156 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 156 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 156 T HN 0.000 nan 8.240 nan 0.000 0.658