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 2fbi_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPSLTLTLLQ AREAAMSFFR PSLNQHGLTE QQWRVIRILR QQGEMESYQL DATA SEQUENCE ANQACILRPS MTGVLARLER DGIVRRWKAP KDQRRVYVNL TEKGQQCFVS DATA SEQUENCE MSGDMEKNYQ RIQERFGEEK LAQLLELLNE LKKIKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.306 176.300 0.010 0.000 0.893 5 R CA 0.000 56.105 56.100 0.009 0.000 0.921 5 R CB 0.000 30.305 30.300 0.008 0.000 0.687 6 P HA 0.001 nan 4.420 nan 0.000 0.267 6 P C -0.451 176.857 177.300 0.012 0.000 1.201 6 P CA -0.161 62.946 63.100 0.012 0.000 0.775 6 P CB 0.863 32.572 31.700 0.015 0.000 0.854 7 S N 1.121 116.828 115.700 0.012 0.000 2.399 7 S HA 0.095 4.563 4.470 -0.002 0.000 0.301 7 S C 1.057 175.665 174.600 0.013 0.000 1.093 7 S CA -0.831 57.376 58.200 0.012 0.000 1.077 7 S CB -0.265 62.941 63.200 0.011 0.000 0.980 7 S HN 0.471 nan 8.310 nan 0.000 0.494 8 L N 6.347 127.578 121.223 0.013 0.000 2.013 8 L HA -0.109 4.230 4.340 -0.002 0.000 0.212 8 L C 2.632 179.510 176.870 0.014 0.000 1.073 8 L CA 2.941 57.790 54.840 0.015 0.000 0.753 8 L CB -1.273 40.794 42.059 0.014 0.000 0.890 8 L HN 0.899 nan 8.230 nan 0.000 0.432 9 T N -3.263 111.298 114.554 0.012 0.000 2.812 9 T HA -0.151 4.198 4.350 -0.002 0.000 0.264 9 T C 1.907 176.614 174.700 0.011 0.000 1.042 9 T CA 1.004 63.111 62.100 0.011 0.000 1.140 9 T CB -0.853 68.021 68.868 0.009 0.000 0.870 9 T HN 0.224 nan 8.240 nan 0.000 0.445 10 L N 2.079 123.308 121.223 0.011 0.000 2.042 10 L HA -0.020 4.319 4.340 -0.002 0.000 0.210 10 L C 2.515 179.393 176.870 0.013 0.000 1.076 10 L CA 1.979 56.826 54.840 0.011 0.000 0.749 10 L CB -1.518 40.548 42.059 0.011 0.000 0.893 10 L HN 0.304 nan 8.230 nan 0.000 0.432 11 T N -0.206 114.357 114.554 0.015 0.000 2.746 11 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 11 T C 2.011 176.720 174.700 0.016 0.000 1.039 11 T CA 1.660 63.770 62.100 0.017 0.000 1.142 11 T CB -0.335 68.545 68.868 0.020 0.000 0.866 11 T HN 0.297 nan 8.240 nan 0.000 0.444 12 L N 0.173 121.405 121.223 0.015 0.000 2.043 12 L HA -0.129 4.210 4.340 -0.002 0.000 0.212 12 L C 2.393 179.271 176.870 0.014 0.000 1.075 12 L CA 0.941 55.789 54.840 0.014 0.000 0.752 12 L CB -0.469 41.599 42.059 0.014 0.000 0.891 12 L HN 0.213 nan 8.230 nan 0.000 0.432 13 L N -0.746 120.485 121.223 0.014 0.000 2.072 13 L HA -0.171 4.168 4.340 -0.002 0.000 0.205 13 L C 2.556 179.437 176.870 0.018 0.000 1.079 13 L CA 1.652 56.502 54.840 0.016 0.000 0.752 13 L CB -0.605 41.463 42.059 0.014 0.000 0.906 13 L HN 0.262 nan 8.230 nan 0.000 0.436 14 Q N -1.130 118.679 119.800 0.016 0.000 2.050 14 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 14 Q C 2.269 178.278 176.000 0.015 0.000 0.980 14 Q CA 1.617 57.430 55.803 0.016 0.000 0.840 14 Q CB -0.405 28.342 28.738 0.015 0.000 0.898 14 Q HN 0.576 nan 8.270 nan 0.000 0.424 15 A N 1.539 124.364 122.820 0.008 0.000 1.948 15 A HA -0.254 4.064 4.320 -0.002 0.000 0.220 15 A C 2.070 179.654 177.584 -0.000 0.000 1.177 15 A CA 1.695 53.727 52.037 -0.009 0.000 0.636 15 A CB -0.588 18.397 19.000 -0.025 0.000 0.815 15 A HN 0.259 nan 8.150 nan 0.000 0.449 16 R N -0.657 119.854 120.500 0.018 0.000 2.092 16 R HA -0.122 4.217 4.340 -0.002 0.000 0.231 16 R C 1.790 178.127 176.300 0.060 0.000 1.119 16 R CA 1.401 57.525 56.100 0.041 0.000 0.970 16 R CB -0.175 30.149 30.300 0.040 0.000 0.864 16 R HN 0.487 nan 8.270 nan 0.000 0.440 17 E N 0.714 120.940 120.200 0.044 0.000 2.047 17 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 17 E C 1.964 178.595 176.600 0.051 0.000 0.987 17 E CA 1.207 57.633 56.400 0.043 0.000 0.799 17 E CB -0.422 29.293 29.700 0.025 0.000 0.752 17 E HN 0.416 nan 8.360 nan 0.000 0.449 18 A N 1.899 124.748 122.820 0.048 0.000 1.881 18 A HA -0.274 4.044 4.320 -0.002 0.000 0.219 18 A C 2.477 180.155 177.584 0.157 0.000 1.215 18 A CA 3.062 55.144 52.037 0.074 0.000 0.648 18 A CB -0.985 18.044 19.000 0.050 0.000 0.832 18 A HN 0.310 nan 8.150 nan 0.000 0.455 19 A N -1.653 121.243 122.820 0.127 0.000 1.933 19 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 19 A C 2.136 179.888 177.584 0.280 0.000 1.175 19 A CA 1.992 54.140 52.037 0.184 0.000 0.628 19 A CB -0.474 18.608 19.000 0.138 0.000 0.814 19 A HN 0.464 nan 8.150 nan 0.000 0.444 20 M N 0.995 120.733 119.600 0.230 0.000 2.279 20 M HA -0.115 4.364 4.480 -0.002 0.000 0.264 20 M C 2.249 178.610 176.300 0.102 0.000 1.062 20 M CA 1.763 57.205 55.300 0.236 0.000 1.099 20 M CB -1.421 31.270 32.600 0.152 0.000 1.394 20 M HN 0.648 nan 8.290 nan 0.000 0.426 21 S N -0.228 115.479 115.700 0.011 0.000 2.442 21 S HA -0.095 4.374 4.470 -0.002 0.000 0.236 21 S C 1.701 176.093 174.600 -0.346 0.000 1.007 21 S CA 0.843 58.943 58.200 -0.166 0.000 0.965 21 S CB -0.958 62.099 63.200 -0.240 0.000 0.773 21 S HN 0.397 nan 8.310 nan 0.000 0.504 22 F N 0.681 120.433 119.950 -0.330 0.000 2.407 22 F HA 0.239 4.765 4.527 -0.001 0.000 0.299 22 F C 1.406 176.750 175.800 -0.759 0.000 1.097 22 F CA 0.519 58.159 58.000 -0.600 0.000 1.422 22 F CB -0.319 38.183 39.000 -0.829 0.000 1.067 22 F HN 0.193 nan 8.300 nan 0.000 0.539 23 F N -1.572 118.370 119.950 -0.013 0.000 2.694 23 F HA 0.225 4.750 4.527 -0.002 0.000 0.292 23 F C 2.031 177.760 175.800 -0.119 0.000 1.121 23 F CA -0.193 57.746 58.000 -0.102 0.000 1.352 23 F CB -0.506 38.414 39.000 -0.134 0.000 1.107 23 F HN -0.341 nan 8.300 nan 0.000 0.597 24 R N 0.683 121.205 120.500 0.037 0.000 2.096 24 R HA -0.079 4.259 4.340 -0.002 0.000 0.235 24 R C -0.684 175.596 176.300 -0.032 0.000 1.127 24 R CA 1.415 57.519 56.100 0.006 0.000 0.968 24 R CB -1.596 28.704 30.300 0.000 0.000 0.861 24 R HN 0.231 nan 8.270 nan 0.000 0.440 25 P HA -0.092 nan 4.420 nan 0.000 0.215 25 P C 1.032 178.310 177.300 -0.035 0.000 1.157 25 P CA 1.522 64.588 63.100 -0.056 0.000 0.868 25 P CB 0.057 31.708 31.700 -0.083 0.000 0.788 26 S N -0.450 115.224 115.700 -0.044 0.000 2.382 26 S HA -0.099 4.370 4.470 -0.002 0.000 0.228 26 S C 1.895 176.470 174.600 -0.043 0.000 1.027 26 S CA 1.133 59.322 58.200 -0.019 0.000 0.991 26 S CB -1.291 61.855 63.200 -0.091 0.000 0.823 26 S HN 0.102 nan 8.310 nan 0.000 0.469 27 L N 1.571 122.717 121.223 -0.128 0.000 2.027 27 L HA -0.098 4.241 4.340 -0.002 0.000 0.206 27 L C 2.368 179.225 176.870 -0.022 0.000 1.074 27 L CA 0.889 55.651 54.840 -0.131 0.000 0.745 27 L CB -0.946 41.027 42.059 -0.145 0.000 0.898 27 L HN 0.193 nan 8.230 nan 0.000 0.433 28 N N 0.668 119.357 118.700 -0.017 0.000 2.023 28 N HA -0.284 4.454 4.740 -0.002 0.000 0.200 28 N C 1.836 177.349 175.510 0.004 0.000 1.048 28 N CA 1.669 54.714 53.050 -0.007 0.000 0.872 28 N CB -0.642 37.834 38.487 -0.019 0.000 1.070 28 N HN 0.327 nan 8.380 nan 0.000 0.441 29 Q N -0.599 119.205 119.800 0.007 0.000 2.325 29 Q HA -0.132 4.207 4.340 -0.002 0.000 0.211 29 Q C 1.084 177.068 176.000 -0.027 0.000 0.988 29 Q CA 1.217 57.016 55.803 -0.006 0.000 0.887 29 Q CB -0.139 28.598 28.738 -0.001 0.000 0.915 29 Q HN 0.600 nan 8.270 nan 0.000 0.440 30 H N -1.892 117.131 119.070 -0.077 0.000 2.652 30 H HA 0.191 4.746 4.556 -0.002 0.000 0.274 30 H C 0.518 175.821 175.328 -0.042 0.000 1.021 30 H CA 0.338 56.343 56.048 -0.071 0.000 1.187 30 H CB 0.820 30.511 29.762 -0.118 0.000 1.505 30 H HN 0.353 nan 8.280 nan 0.000 0.530 31 G N 2.290 111.124 108.800 0.057 0.000 2.359 31 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.298 31 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.298 31 G C 0.029 174.964 174.900 0.059 0.000 1.030 31 G CA 0.577 45.702 45.100 0.041 0.000 1.149 31 G HN 0.359 nan 8.290 nan 0.000 0.512 32 L N -1.604 119.651 121.223 0.052 0.000 2.393 32 L HA 0.876 5.215 4.340 -0.002 0.000 0.260 32 L C 0.536 177.440 176.870 0.057 0.000 1.002 32 L CA -0.659 54.221 54.840 0.066 0.000 0.818 32 L CB 1.410 43.538 42.059 0.114 0.000 1.369 32 L HN 0.348 nan 8.230 nan 0.000 0.412 33 T N -2.821 111.780 114.554 0.078 0.000 2.904 33 T HA 0.156 4.505 4.350 -0.002 0.000 0.290 33 T C 1.103 175.876 174.700 0.121 0.000 1.018 33 T CA -0.156 61.989 62.100 0.075 0.000 1.075 33 T CB 1.468 70.373 68.868 0.061 0.000 0.986 33 T HN 0.863 nan 8.240 nan 0.000 0.523 34 E N 1.476 121.742 120.200 0.111 0.000 2.160 34 E HA -0.292 4.057 4.350 -0.002 0.000 0.195 34 E C 1.752 178.445 176.600 0.156 0.000 0.991 34 E CA 1.167 57.662 56.400 0.159 0.000 0.810 34 E CB -0.275 29.495 29.700 0.116 0.000 0.742 34 E HN 0.821 nan 8.360 nan 0.000 0.466 35 Q N 0.729 120.588 119.800 0.097 0.000 2.016 35 Q HA -0.170 4.169 4.340 -0.002 0.000 0.200 35 Q C 2.379 178.419 176.000 0.068 0.000 0.978 35 Q CA 1.762 57.601 55.803 0.059 0.000 0.833 35 Q CB -0.097 28.661 28.738 0.033 0.000 0.895 35 Q HN 0.419 nan 8.270 nan 0.000 0.427 36 Q N -0.212 119.645 119.800 0.095 0.000 2.077 36 Q HA -0.223 4.116 4.340 -0.002 0.000 0.206 36 Q C 1.774 177.871 176.000 0.163 0.000 0.989 36 Q CA 1.591 57.462 55.803 0.113 0.000 0.853 36 Q CB -0.348 28.472 28.738 0.136 0.000 0.907 36 Q HN 0.557 nan 8.270 nan 0.000 0.418 37 W N 1.467 122.776 121.300 0.015 0.000 2.381 37 W HA -0.171 4.488 4.660 -0.003 0.000 0.301 37 W C 1.739 178.271 176.519 0.022 0.000 1.205 37 W CA 1.051 58.409 57.345 0.021 0.000 1.285 37 W CB 0.007 29.466 29.460 -0.001 0.000 1.133 37 W HN 0.128 nan 8.180 nan 0.000 0.521 38 R N 0.005 120.480 120.500 -0.042 0.000 2.083 38 R HA -0.195 4.144 4.340 -0.002 0.000 0.237 38 R C 2.042 178.236 176.300 -0.177 0.000 1.137 38 R CA 1.988 58.004 56.100 -0.141 0.000 0.951 38 R CB -1.109 29.163 30.300 -0.047 0.000 0.851 38 R HN 0.127 nan 8.270 nan 0.000 0.434 39 V N 1.638 121.486 119.914 -0.111 0.000 2.255 39 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 39 V C 2.356 178.359 176.094 -0.153 0.000 1.051 39 V CA 1.853 64.088 62.300 -0.108 0.000 1.018 39 V CB -0.414 31.375 31.823 -0.057 0.000 0.641 39 V HN 0.265 nan 8.190 nan 0.000 0.445 40 I N -0.769 119.702 120.570 -0.165 0.000 2.163 40 I HA -0.246 3.922 4.170 -0.002 0.000 0.243 40 I C 2.811 178.707 176.117 -0.369 0.000 1.085 40 I CA 1.433 62.611 61.300 -0.204 0.000 1.347 40 I CB -0.482 37.447 38.000 -0.117 0.000 1.044 40 I HN 0.213 nan 8.210 nan 0.000 0.408 41 R N 0.592 120.748 120.500 -0.574 0.000 2.091 41 R HA -0.149 4.190 4.340 -0.002 0.000 0.238 41 R C 2.233 178.327 176.300 -0.343 0.000 1.136 41 R CA 1.646 57.430 56.100 -0.526 0.000 0.959 41 R CB -0.796 29.174 30.300 -0.551 0.000 0.856 41 R HN 0.403 nan 8.270 nan 0.000 0.437 42 I N 0.645 121.059 120.570 -0.259 0.000 2.286 42 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 42 I C 2.334 178.347 176.117 -0.174 0.000 1.104 42 I CA 0.937 62.127 61.300 -0.184 0.000 1.397 42 I CB -0.190 37.726 38.000 -0.140 0.000 1.072 42 I HN 0.043 nan 8.210 nan 0.000 0.417 43 L N 0.032 121.153 121.223 -0.170 0.000 2.141 43 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 43 L C 2.692 179.458 176.870 -0.174 0.000 1.094 43 L CA 0.846 55.607 54.840 -0.132 0.000 0.763 43 L CB -0.475 41.527 42.059 -0.096 0.000 0.908 43 L HN 0.212 nan 8.230 nan 0.000 0.437 44 R N 0.604 120.931 120.500 -0.289 0.000 2.070 44 R HA -0.229 4.110 4.340 -0.002 0.000 0.232 44 R C 2.278 178.375 176.300 -0.338 0.000 1.138 44 R CA 1.920 57.764 56.100 -0.426 0.000 0.936 44 R CB -0.600 29.169 30.300 -0.884 0.000 0.839 44 R HN 0.161 nan 8.270 nan 0.000 0.429 45 Q N 0.106 119.720 119.800 -0.309 0.000 2.119 45 Q HA -0.053 4.286 4.340 -0.002 0.000 0.201 45 Q C 1.628 177.546 176.000 -0.135 0.000 0.972 45 Q CA 1.904 57.581 55.803 -0.211 0.000 0.847 45 Q CB 0.163 28.792 28.738 -0.181 0.000 0.903 45 Q HN 0.586 nan 8.270 nan 0.000 0.433 46 Q N -1.276 118.453 119.800 -0.119 0.000 2.352 46 Q HA 0.288 4.626 4.340 -0.002 0.000 0.212 46 Q C 0.478 176.451 176.000 -0.044 0.000 0.888 46 Q CA 0.241 56.001 55.803 -0.073 0.000 0.934 46 Q CB 0.935 29.633 28.738 -0.067 0.000 1.093 46 Q HN 0.417 nan 8.270 nan 0.000 0.523 47 G N 2.740 111.507 108.800 -0.054 0.000 2.642 47 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.231 47 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.231 47 G C -0.435 174.488 174.900 0.038 0.000 1.338 47 G CA -0.209 44.887 45.100 -0.006 0.000 0.883 47 G HN 0.428 nan 8.290 nan 0.000 0.570 48 E N -0.584 119.687 120.200 0.120 0.000 2.442 48 E HA 0.353 4.702 4.350 -0.002 0.000 0.262 48 E C 0.181 176.876 176.600 0.158 0.000 1.004 48 E CA 0.503 57.027 56.400 0.207 0.000 0.928 48 E CB 0.833 30.789 29.700 0.427 0.000 0.937 48 E HN 0.944 nan 8.360 nan 0.000 0.446 49 M N 1.932 121.557 119.600 0.042 0.000 2.371 49 M HA 0.180 4.659 4.480 -0.002 0.000 0.287 49 M C -0.958 175.044 176.300 -0.497 0.000 1.149 49 M CA -0.703 54.514 55.300 -0.137 0.000 0.929 49 M CB 2.329 34.860 32.600 -0.116 0.000 1.683 49 M HN 0.611 nan 8.290 nan 0.000 0.470 50 E N 1.851 121.542 120.200 -0.848 0.000 2.392 50 E HA 0.074 4.422 4.350 -0.002 0.000 0.264 50 E C 0.353 176.689 176.600 -0.439 0.000 1.024 50 E CA 0.826 56.616 56.400 -1.017 0.000 0.903 50 E CB 1.197 30.348 29.700 -0.915 0.000 0.963 50 E HN 0.821 nan 8.360 nan 0.000 0.432 51 S N 4.042 119.544 115.700 -0.329 0.000 2.402 51 S HA -0.166 4.302 4.470 -0.002 0.000 0.229 51 S C 1.735 176.225 174.600 -0.182 0.000 1.021 51 S CA 0.795 58.863 58.200 -0.221 0.000 0.974 51 S CB -0.392 62.689 63.200 -0.199 0.000 0.800 51 S HN 0.623 nan 8.310 nan 0.000 0.484 52 Y N 1.850 122.044 120.300 -0.176 0.000 2.263 52 Y HA 0.073 4.622 4.550 -0.002 0.000 0.292 52 Y C 2.945 178.773 175.900 -0.120 0.000 1.130 52 Y CA 1.102 59.127 58.100 -0.124 0.000 1.179 52 Y CB -0.669 37.729 38.460 -0.104 0.000 0.998 52 Y HN 0.351 nan 8.280 nan 0.000 0.532 53 Q N 0.027 119.827 119.800 -0.001 0.000 2.096 53 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 53 Q C 2.156 178.108 176.000 -0.079 0.000 0.982 53 Q CA 1.747 57.518 55.803 -0.053 0.000 0.850 53 Q CB -0.342 28.338 28.738 -0.097 0.000 0.901 53 Q HN 0.467 nan 8.270 nan 0.000 0.422 54 L N 0.477 121.630 121.223 -0.117 0.000 2.017 54 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 54 L C 2.231 179.037 176.870 -0.105 0.000 1.073 54 L CA 2.306 57.075 54.840 -0.119 0.000 0.745 54 L CB -1.098 40.875 42.059 -0.144 0.000 0.894 54 L HN 0.248 nan 8.230 nan 0.000 0.432 55 A N -0.374 122.372 122.820 -0.123 0.000 1.917 55 A HA -0.330 3.988 4.320 -0.002 0.000 0.219 55 A C 2.290 179.831 177.584 -0.072 0.000 1.182 55 A CA 2.196 54.165 52.037 -0.113 0.000 0.633 55 A CB -1.213 17.685 19.000 -0.170 0.000 0.819 55 A HN 0.756 nan 8.150 nan 0.000 0.448 56 N N -0.951 117.718 118.700 -0.052 0.000 2.025 56 N HA -0.221 4.518 4.740 -0.002 0.000 0.194 56 N C 1.976 177.463 175.510 -0.039 0.000 1.044 56 N CA 1.594 54.625 53.050 -0.032 0.000 0.851 56 N CB -0.212 38.265 38.487 -0.017 0.000 1.036 56 N HN 0.619 nan 8.380 nan 0.000 0.422 57 Q N -0.127 119.644 119.800 -0.049 0.000 2.119 57 Q HA -0.051 4.287 4.340 -0.002 0.000 0.201 57 Q C 1.841 177.809 176.000 -0.054 0.000 0.972 57 Q CA 1.282 57.054 55.803 -0.050 0.000 0.847 57 Q CB -0.077 28.625 28.738 -0.061 0.000 0.903 57 Q HN 0.484 nan 8.270 nan 0.000 0.433 58 A N 0.073 122.856 122.820 -0.063 0.000 2.208 58 A HA 0.036 4.355 4.320 -0.002 0.000 0.209 58 A C 0.837 178.393 177.584 -0.046 0.000 1.161 58 A CA 0.011 52.010 52.037 -0.064 0.000 0.782 58 A CB -0.303 18.653 19.000 -0.075 0.000 0.816 58 A HN 0.495 nan 8.150 nan 0.000 0.477 59 C N -0.517 118.759 119.300 -0.040 0.000 3.690 59 C HA -0.143 4.316 4.460 -0.002 0.000 0.295 59 C C 0.096 175.069 174.990 -0.027 0.000 1.283 59 C CA 0.274 59.275 59.018 -0.028 0.000 2.212 59 C CB -2.891 24.838 27.740 -0.018 0.000 1.407 59 C HN 0.519 nan 8.230 nan 0.000 0.595 60 I N 0.733 121.279 120.570 -0.039 0.000 2.608 60 I HA 0.490 4.659 4.170 -0.002 0.000 0.295 60 I C 0.195 176.282 176.117 -0.049 0.000 1.049 60 I CA -0.697 60.578 61.300 -0.041 0.000 1.063 60 I CB 1.303 39.273 38.000 -0.050 0.000 1.248 60 I HN 0.151 nan 8.210 nan 0.000 0.424 61 L N 5.333 126.532 121.223 -0.040 0.000 2.380 61 L HA 0.300 4.639 4.340 -0.002 0.000 0.273 61 L C 1.801 178.632 176.870 -0.065 0.000 1.138 61 L CA -0.216 54.599 54.840 -0.041 0.000 0.832 61 L CB 0.864 42.908 42.059 -0.025 0.000 1.124 61 L HN 0.713 nan 8.230 nan 0.000 0.454 62 R N 2.282 122.736 120.500 -0.077 0.000 2.139 62 R HA -0.128 4.211 4.340 -0.002 0.000 0.243 62 R C -1.125 175.111 176.300 -0.107 0.000 1.145 62 R CA 1.048 57.068 56.100 -0.134 0.000 0.976 62 R CB -1.536 28.660 30.300 -0.173 0.000 0.866 62 R HN 0.480 nan 8.270 nan 0.000 0.449 63 P HA 0.013 nan 4.420 nan 0.000 0.220 63 P C 0.942 178.215 177.300 -0.046 0.000 1.152 63 P CA 1.458 64.530 63.100 -0.046 0.000 0.812 63 P CB 0.075 31.760 31.700 -0.025 0.000 0.792 64 S N -0.987 114.686 115.700 -0.044 0.000 2.428 64 S HA -0.074 4.395 4.470 -0.002 0.000 0.230 64 S C 1.897 176.467 174.600 -0.051 0.000 1.014 64 S CA 0.806 58.983 58.200 -0.038 0.000 0.957 64 S CB -0.951 62.233 63.200 -0.026 0.000 0.784 64 S HN -0.009 nan 8.310 nan 0.000 0.499 65 M N 2.975 122.528 119.600 -0.078 0.000 2.159 65 M HA -0.056 4.423 4.480 -0.002 0.000 0.263 65 M C 1.920 178.163 176.300 -0.095 0.000 1.063 65 M CA 1.540 56.781 55.300 -0.099 0.000 1.110 65 M CB -1.508 31.001 32.600 -0.152 0.000 1.374 65 M HN 0.274 nan 8.290 nan 0.000 0.411 66 T N -0.319 114.178 114.554 -0.095 0.000 2.699 66 T HA -0.121 4.228 4.350 -0.002 0.000 0.268 66 T C 1.723 176.396 174.700 -0.045 0.000 1.036 66 T CA 1.647 63.703 62.100 -0.074 0.000 1.147 66 T CB -1.099 67.734 68.868 -0.059 0.000 0.862 66 T HN 0.649 nan 8.240 nan 0.000 0.446 67 G N 0.657 109.436 108.800 -0.035 0.000 2.396 67 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.214 67 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.214 67 G C 1.707 176.599 174.900 -0.014 0.000 1.166 67 G CA 0.525 45.614 45.100 -0.019 0.000 0.793 67 G HN 0.417 nan 8.290 nan 0.000 0.533 68 V N 1.383 121.285 119.914 -0.021 0.000 2.231 68 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 68 V C 2.947 179.034 176.094 -0.012 0.000 1.054 68 V CA 1.853 64.146 62.300 -0.012 0.000 1.015 68 V CB -0.613 31.199 31.823 -0.018 0.000 0.638 68 V HN 0.348 nan 8.190 nan 0.000 0.444 69 L N 0.049 121.254 121.223 -0.030 0.000 2.046 69 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 69 L C 2.724 179.589 176.870 -0.008 0.000 1.077 69 L CA 1.659 56.484 54.840 -0.025 0.000 0.747 69 L CB -0.906 41.123 42.059 -0.050 0.000 0.896 69 L HN 0.365 nan 8.230 nan 0.000 0.432 70 A N -0.416 122.399 122.820 -0.009 0.000 1.930 70 A HA -0.186 4.132 4.320 -0.002 0.000 0.217 70 A C 2.484 180.075 177.584 0.011 0.000 1.175 70 A CA 1.186 53.224 52.037 0.002 0.000 0.627 70 A CB -0.470 18.529 19.000 -0.001 0.000 0.815 70 A HN 0.213 nan 8.150 nan 0.000 0.443 71 R N -0.111 120.396 120.500 0.012 0.000 2.073 71 R HA -0.058 4.281 4.340 -0.002 0.000 0.234 71 R C 2.032 178.349 176.300 0.029 0.000 1.134 71 R CA 1.659 57.771 56.100 0.020 0.000 0.952 71 R CB -0.782 29.530 30.300 0.021 0.000 0.850 71 R HN 0.590 nan 8.270 nan 0.000 0.433 72 L N 0.321 121.562 121.223 0.030 0.000 2.093 72 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 72 L C 2.605 179.500 176.870 0.042 0.000 1.085 72 L CA 1.307 56.171 54.840 0.041 0.000 0.755 72 L CB -0.456 41.627 42.059 0.039 0.000 0.904 72 L HN 0.326 nan 8.230 nan 0.000 0.435 73 E N 0.538 120.758 120.200 0.034 0.000 2.077 73 E HA -0.282 4.067 4.350 -0.002 0.000 0.193 73 E C 2.356 178.979 176.600 0.038 0.000 0.989 73 E CA 1.077 57.501 56.400 0.039 0.000 0.800 73 E CB 0.040 29.760 29.700 0.034 0.000 0.746 73 E HN 0.280 nan 8.360 nan 0.000 0.452 74 R N 0.278 120.797 120.500 0.032 0.000 2.115 74 R HA -0.124 4.214 4.340 -0.002 0.000 0.230 74 R C 0.776 177.096 176.300 0.033 0.000 1.111 74 R CA 1.660 57.778 56.100 0.030 0.000 0.976 74 R CB 0.056 30.371 30.300 0.025 0.000 0.870 74 R HN 0.127 nan 8.270 nan 0.000 0.445 75 D N -0.782 119.641 120.400 0.039 0.000 2.340 75 D HA 0.098 4.736 4.640 -0.002 0.000 0.220 75 D C 0.872 177.201 176.300 0.049 0.000 1.039 75 D CA 0.935 54.961 54.000 0.043 0.000 0.866 75 D CB 0.505 41.335 40.800 0.049 0.000 0.913 75 D HN 0.504 nan 8.370 nan 0.000 0.523 76 G N 1.023 109.852 108.800 0.048 0.000 2.155 76 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.257 76 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.257 76 G C 1.070 176.007 174.900 0.061 0.000 0.983 76 G CA 0.308 45.439 45.100 0.052 0.000 0.676 76 G HN 0.321 nan 8.290 nan 0.000 0.528 77 I N -0.069 120.541 120.570 0.066 0.000 2.400 77 I HA 0.127 4.296 4.170 -0.002 0.000 0.248 77 I C 1.746 177.905 176.117 0.071 0.000 1.109 77 I CA 1.851 63.197 61.300 0.077 0.000 1.425 77 I CB -1.016 37.036 38.000 0.087 0.000 1.094 77 I HN 0.475 nan 8.210 nan 0.000 0.425 78 V N -0.881 119.071 119.914 0.064 0.000 2.960 78 V HA 0.615 4.734 4.120 -0.002 0.000 0.315 78 V C -0.188 175.957 176.094 0.085 0.000 1.087 78 V CA -0.973 61.368 62.300 0.068 0.000 0.982 78 V CB 2.783 34.633 31.823 0.045 0.000 1.039 78 V HN 0.239 nan 8.190 nan 0.000 0.437 79 R N 1.742 122.317 120.500 0.125 0.000 2.637 79 R HA 0.675 5.014 4.340 -0.002 0.000 0.291 79 R C -0.816 175.620 176.300 0.226 0.000 0.963 79 R CA -0.825 55.382 56.100 0.177 0.000 0.901 79 R CB 1.906 32.334 30.300 0.213 0.000 1.160 79 R HN 0.934 nan 8.270 nan 0.000 0.457 80 R N 3.884 124.507 120.500 0.205 0.000 2.599 80 R HA 0.483 4.822 4.340 -0.002 0.000 0.295 80 R C -1.197 175.253 176.300 0.250 0.000 0.963 80 R CA -0.638 55.530 56.100 0.113 0.000 0.883 80 R CB 1.722 32.041 30.300 0.032 0.000 1.171 80 R HN 0.608 nan 8.270 nan 0.000 0.450 81 W N 1.350 122.695 121.300 0.075 0.000 3.217 81 W HA 0.454 5.113 4.660 -0.002 0.000 0.323 81 W C -1.252 175.324 176.519 0.095 0.000 1.216 81 W CA -1.185 56.200 57.345 0.065 0.000 1.194 81 W CB 0.409 29.895 29.460 0.043 0.000 1.397 81 W HN 0.243 nan 8.180 nan 0.000 0.537 82 K N 1.951 122.518 120.400 0.278 0.000 2.276 82 K HA 0.463 4.782 4.320 -0.002 0.000 0.283 82 K C 0.481 177.242 176.600 0.267 0.000 1.044 82 K CA -0.262 56.136 56.287 0.185 0.000 0.944 82 K CB 1.263 33.840 32.500 0.129 0.000 1.012 82 K HN 0.499 nan 8.250 nan 0.000 0.472 83 A N 5.486 128.413 122.820 0.177 0.000 2.545 83 A HA 0.098 4.417 4.320 -0.002 0.000 0.253 83 A C -1.581 176.078 177.584 0.124 0.000 1.074 83 A CA -1.033 51.088 52.037 0.140 0.000 0.760 83 A CB -0.159 18.862 19.000 0.036 0.000 1.005 83 A HN 0.571 nan 8.150 nan 0.000 0.506 84 P HA -0.209 nan 4.420 nan 0.000 0.216 84 P C 0.711 178.036 177.300 0.042 0.000 1.154 84 P CA 2.008 65.147 63.100 0.064 0.000 0.865 84 P CB 0.074 31.792 31.700 0.030 0.000 0.789 85 K N -1.510 118.910 120.400 0.034 0.000 2.675 85 K HA 0.252 4.571 4.320 -0.002 0.000 0.213 85 K C -0.417 176.202 176.600 0.032 0.000 1.074 85 K CA -0.152 56.150 56.287 0.025 0.000 1.172 85 K CB -0.086 32.423 32.500 0.014 0.000 0.927 85 K HN -0.111 nan 8.250 nan 0.000 0.471 86 D N 1.345 121.772 120.400 0.045 0.000 2.369 86 D HA -0.027 4.612 4.640 -0.002 0.000 0.185 86 D C 0.258 176.594 176.300 0.060 0.000 1.253 86 D CA -0.073 53.955 54.000 0.046 0.000 1.107 86 D CB 0.644 41.473 40.800 0.048 0.000 1.588 86 D HN 0.072 nan 8.370 nan 0.000 0.561 87 Q N 1.116 120.947 119.800 0.052 0.000 2.500 87 Q HA -0.007 4.332 4.340 -0.002 0.000 0.213 87 Q C 1.081 177.112 176.000 0.050 0.000 0.974 87 Q CA 0.713 56.551 55.803 0.058 0.000 0.918 87 Q CB 0.319 29.086 28.738 0.048 0.000 0.980 87 Q HN 0.461 nan 8.270 nan 0.000 0.505 88 R N 0.086 120.609 120.500 0.038 0.000 2.317 88 R HA 0.159 4.497 4.340 -0.002 0.000 0.208 88 R C 0.263 176.577 176.300 0.024 0.000 0.914 88 R CA -0.005 56.110 56.100 0.025 0.000 1.060 88 R CB 0.496 30.801 30.300 0.007 0.000 1.015 88 R HN -0.026 nan 8.270 nan 0.000 0.498 89 R N 0.914 121.443 120.500 0.048 0.000 2.295 89 R HA 0.329 4.668 4.340 -0.002 0.000 0.324 89 R C -1.034 175.310 176.300 0.072 0.000 0.968 89 R CA -0.447 55.687 56.100 0.056 0.000 0.837 89 R CB 2.241 32.614 30.300 0.122 0.000 1.133 89 R HN -0.129 nan 8.270 nan 0.000 0.450 90 V N 5.021 124.921 119.914 -0.023 0.000 2.347 90 V HA 0.272 4.391 4.120 -0.002 0.000 0.280 90 V C -0.724 175.193 176.094 -0.296 0.000 1.021 90 V CA -0.765 61.482 62.300 -0.088 0.000 0.847 90 V CB 0.760 32.543 31.823 -0.066 0.000 0.990 90 V HN 0.577 nan 8.190 nan 0.000 0.444 91 Y N 3.354 123.263 120.300 -0.652 0.000 2.320 91 Y HA 0.624 5.173 4.550 -0.002 0.000 0.324 91 Y C 0.298 175.695 175.900 -0.839 0.000 1.190 91 Y CA -0.535 57.019 58.100 -0.910 0.000 1.215 91 Y CB 1.738 39.190 38.460 -1.680 0.000 1.221 91 Y HN 0.371 nan 8.280 nan 0.000 0.486 92 V N 4.117 123.820 119.914 -0.352 0.000 2.735 92 V HA 0.506 4.624 4.120 -0.002 0.000 0.310 92 V C -0.646 175.474 176.094 0.044 0.000 1.061 92 V CA -1.083 61.132 62.300 -0.141 0.000 0.913 92 V CB 1.825 33.576 31.823 -0.121 0.000 1.005 92 V HN 0.921 nan 8.190 nan 0.000 0.428 93 N N 3.282 122.080 118.700 0.164 0.000 2.494 93 N HA 0.497 5.236 4.740 -0.002 0.000 0.270 93 N C -1.358 174.218 175.510 0.110 0.000 1.285 93 N CA -0.836 52.315 53.050 0.167 0.000 0.812 93 N CB 2.329 40.985 38.487 0.282 0.000 1.557 93 N HN 0.475 nan 8.380 nan 0.000 0.487 94 L N 1.173 122.434 121.223 0.063 0.000 2.456 94 L HA 0.157 4.495 4.340 -0.002 0.000 0.272 94 L C 1.409 178.319 176.870 0.067 0.000 1.189 94 L CA -0.124 54.746 54.840 0.050 0.000 0.846 94 L CB 0.567 42.637 42.059 0.018 0.000 1.111 94 L HN 0.727 nan 8.230 nan 0.000 0.475 95 T N -1.636 112.960 114.554 0.069 0.000 2.788 95 T HA 0.151 4.500 4.350 -0.002 0.000 0.280 95 T C 0.928 175.662 174.700 0.057 0.000 0.984 95 T CA -0.731 61.406 62.100 0.062 0.000 0.972 95 T CB 0.863 69.768 68.868 0.062 0.000 1.039 95 T HN 0.632 nan 8.240 nan 0.000 0.530 96 E N -0.007 120.222 120.200 0.047 0.000 2.118 96 E HA -0.173 4.176 4.350 -0.002 0.000 0.195 96 E C 2.129 178.768 176.600 0.064 0.000 0.992 96 E CA 1.065 57.495 56.400 0.049 0.000 0.804 96 E CB -0.105 29.618 29.700 0.037 0.000 0.741 96 E HN 0.692 nan 8.360 nan 0.000 0.458 97 K N 0.603 121.041 120.400 0.064 0.000 2.097 97 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 97 K C 2.187 178.846 176.600 0.099 0.000 1.049 97 K CA 1.415 57.747 56.287 0.075 0.000 0.933 97 K CB -0.209 32.330 32.500 0.065 0.000 0.717 97 K HN 0.167 nan 8.250 nan 0.000 0.442 98 G N 0.637 109.496 108.800 0.098 0.000 2.408 98 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 98 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 98 G C 1.369 176.362 174.900 0.156 0.000 1.150 98 G CA 0.187 45.361 45.100 0.123 0.000 0.776 98 G HN 0.283 nan 8.290 nan 0.000 0.542 99 Q N -0.208 119.666 119.800 0.123 0.000 2.124 99 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 99 Q C 2.498 178.623 176.000 0.207 0.000 0.977 99 Q CA 1.499 57.387 55.803 0.142 0.000 0.850 99 Q CB -0.227 28.559 28.738 0.080 0.000 0.901 99 Q HN 0.552 nan 8.270 nan 0.000 0.429 100 Q N -0.010 119.886 119.800 0.159 0.000 2.137 100 Q HA -0.037 4.302 4.340 -0.002 0.000 0.198 100 Q C 2.115 178.214 176.000 0.166 0.000 0.960 100 Q CA 1.047 56.938 55.803 0.148 0.000 0.847 100 Q CB -0.424 28.376 28.738 0.104 0.000 0.915 100 Q HN 0.321 nan 8.270 nan 0.000 0.448 101 C N -0.015 119.394 119.300 0.180 0.000 2.413 101 C HA -0.151 4.308 4.460 -0.002 0.000 0.276 101 C C 2.386 177.535 174.990 0.266 0.000 1.236 101 C CA 1.074 60.215 59.018 0.205 0.000 1.735 101 C CB -1.399 26.465 27.740 0.208 0.000 2.031 101 C HN 0.713 nan 8.230 nan 0.000 0.474 102 F N 1.319 121.396 119.950 0.212 0.000 2.065 102 F HA -0.193 4.333 4.527 -0.002 0.000 0.298 102 F C 2.203 178.138 175.800 0.226 0.000 1.112 102 F CA 2.194 60.360 58.000 0.277 0.000 1.212 102 F CB -0.612 38.454 39.000 0.110 0.000 0.975 102 F HN 0.051 nan 8.300 nan 0.000 0.476 103 V N 0.566 120.637 119.914 0.262 0.000 2.252 103 V HA -0.365 3.754 4.120 -0.002 0.000 0.249 103 V C 2.704 178.795 176.094 -0.004 0.000 1.056 103 V CA 2.338 64.714 62.300 0.127 0.000 1.022 103 V CB -1.341 30.592 31.823 0.182 0.000 0.641 103 V HN 0.630 nan 8.190 nan 0.000 0.445 104 S N -0.944 114.779 115.700 0.039 0.000 2.447 104 S HA -0.145 4.324 4.470 -0.002 0.000 0.233 104 S C 1.865 176.445 174.600 -0.034 0.000 1.006 104 S CA 1.420 59.643 58.200 0.038 0.000 0.957 104 S CB -0.395 62.866 63.200 0.101 0.000 0.773 104 S HN 0.497 nan 8.310 nan 0.000 0.507 105 M N 2.175 121.661 119.600 -0.190 0.000 2.419 105 M HA 0.008 4.487 4.480 -0.002 0.000 0.264 105 M C 2.536 178.620 176.300 -0.361 0.000 1.082 105 M CA 1.203 56.220 55.300 -0.472 0.000 1.119 105 M CB -0.667 31.489 32.600 -0.740 0.000 1.398 105 M HN 0.697 nan 8.290 nan 0.000 0.453 106 S N 0.120 115.633 115.700 -0.312 0.000 2.402 106 S HA -0.069 4.399 4.470 -0.002 0.000 0.229 106 S C 1.952 176.507 174.600 -0.074 0.000 1.021 106 S CA 1.256 59.308 58.200 -0.248 0.000 0.974 106 S CB -1.039 61.958 63.200 -0.338 0.000 0.800 106 S HN 0.503 nan 8.310 nan 0.000 0.484 107 G N 1.922 110.692 108.800 -0.051 0.000 2.421 107 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.216 107 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.216 107 G C 1.178 176.084 174.900 0.009 0.000 1.171 107 G CA 0.995 46.096 45.100 0.002 0.000 0.775 107 G HN 0.489 nan 8.290 nan 0.000 0.543 108 D N 0.170 120.556 120.400 -0.023 0.000 2.116 108 D HA -0.167 4.472 4.640 -0.002 0.000 0.193 108 D C 2.298 178.606 176.300 0.013 0.000 0.998 108 D CA 1.137 55.124 54.000 -0.021 0.000 0.836 108 D CB -0.412 40.354 40.800 -0.057 0.000 0.951 108 D HN 0.332 nan 8.370 nan 0.000 0.449 109 M N 0.691 120.293 119.600 0.004 0.000 2.082 109 M HA -0.269 4.210 4.480 -0.002 0.000 0.258 109 M C 2.079 178.568 176.300 0.315 0.000 1.069 109 M CA 1.812 57.213 55.300 0.169 0.000 1.102 109 M CB 0.027 32.711 32.600 0.140 0.000 1.336 109 M HN -0.182 nan 8.290 nan 0.000 0.404 110 E N 0.732 121.069 120.200 0.228 0.000 2.058 110 E HA -0.208 4.140 4.350 -0.002 0.000 0.194 110 E C 1.725 178.445 176.600 0.200 0.000 0.997 110 E CA 1.933 58.480 56.400 0.244 0.000 0.801 110 E CB -0.201 29.583 29.700 0.141 0.000 0.746 110 E HN 0.483 nan 8.360 nan 0.000 0.450 111 K N 0.235 120.705 120.400 0.117 0.000 2.097 111 K HA -0.102 4.217 4.320 -0.002 0.000 0.206 111 K C 1.808 178.434 176.600 0.043 0.000 1.049 111 K CA 1.265 57.594 56.287 0.070 0.000 0.933 111 K CB -0.344 32.179 32.500 0.039 0.000 0.717 111 K HN 0.215 nan 8.250 nan 0.000 0.442 112 N N 0.506 119.216 118.700 0.016 0.000 2.244 112 N HA -0.122 4.617 4.740 -0.002 0.000 0.183 112 N C 1.873 177.238 175.510 -0.243 0.000 1.016 112 N CA 1.079 54.026 53.050 -0.172 0.000 0.866 112 N CB -0.325 37.915 38.487 -0.412 0.000 0.980 112 N HN 0.318 nan 8.380 nan 0.000 0.430 113 Y N 1.794 122.156 120.300 0.103 0.000 2.263 113 Y HA -0.098 4.450 4.550 -0.002 0.000 0.292 113 Y C 2.532 178.435 175.900 0.004 0.000 1.130 113 Y CA 0.928 59.088 58.100 0.100 0.000 1.179 113 Y CB 0.027 38.594 38.460 0.178 0.000 0.998 113 Y HN 0.100 nan 8.280 nan 0.000 0.532 114 Q N -0.108 119.787 119.800 0.160 0.000 2.096 114 Q HA -0.227 4.112 4.340 -0.002 0.000 0.204 114 Q C 2.202 178.212 176.000 0.017 0.000 0.982 114 Q CA 1.601 57.452 55.803 0.081 0.000 0.850 114 Q CB -0.190 28.590 28.738 0.071 0.000 0.901 114 Q HN 0.456 nan 8.270 nan 0.000 0.422 115 R N 0.139 120.620 120.500 -0.031 0.000 2.096 115 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 115 R C 2.225 178.385 176.300 -0.233 0.000 1.127 115 R CA 1.207 57.265 56.100 -0.070 0.000 0.968 115 R CB -0.293 30.017 30.300 0.015 0.000 0.861 115 R HN 0.299 nan 8.270 nan 0.000 0.440 116 I N 0.558 120.891 120.570 -0.394 0.000 2.252 116 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 116 I C 2.750 178.824 176.117 -0.073 0.000 1.102 116 I CA 1.242 62.275 61.300 -0.445 0.000 1.385 116 I CB -0.285 37.458 38.000 -0.429 0.000 1.064 116 I HN 0.277 nan 8.210 nan 0.000 0.414 117 Q N 0.891 120.707 119.800 0.027 0.000 2.050 117 Q HA -0.243 4.096 4.340 -0.002 0.000 0.202 117 Q C 2.068 178.104 176.000 0.058 0.000 0.980 117 Q CA 1.739 57.597 55.803 0.092 0.000 0.840 117 Q CB 0.081 28.873 28.738 0.090 0.000 0.898 117 Q HN 0.512 nan 8.270 nan 0.000 0.424 118 E N -0.109 120.107 120.200 0.027 0.000 2.051 118 E HA -0.220 4.129 4.350 -0.002 0.000 0.192 118 E C 2.055 178.672 176.600 0.029 0.000 0.991 118 E CA 1.062 57.475 56.400 0.023 0.000 0.799 118 E CB -0.110 29.602 29.700 0.020 0.000 0.748 118 E HN 0.179 nan 8.360 nan 0.000 0.449 119 R N -0.593 119.926 120.500 0.031 0.000 2.161 119 R HA -0.053 4.285 4.340 -0.002 0.000 0.213 119 R C 1.776 178.151 176.300 0.124 0.000 1.055 119 R CA 0.624 56.761 56.100 0.062 0.000 0.996 119 R CB 0.062 30.395 30.300 0.055 0.000 0.901 119 R HN 0.144 nan 8.270 nan 0.000 0.456 120 F N -0.289 119.629 119.950 -0.054 0.000 2.437 120 F HA 0.352 4.879 4.527 0.001 0.000 0.288 120 F C 0.317 176.109 175.800 -0.013 0.000 1.085 120 F CA 1.158 59.139 58.000 -0.032 0.000 1.430 120 F CB 0.908 39.882 39.000 -0.044 0.000 1.120 120 F HN 0.085 nan 8.300 nan 0.000 0.556 121 G N 1.571 110.339 108.800 -0.053 0.000 3.363 121 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.685 121 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.685 121 G C 0.180 175.039 174.900 -0.068 0.000 1.199 121 G CA -0.073 44.940 45.100 -0.145 0.000 0.946 121 G HN 0.377 nan 8.290 nan 0.000 0.558 122 E N 0.928 121.116 120.200 -0.020 0.000 2.051 122 E HA -0.195 4.153 4.350 -0.002 0.000 0.192 122 E C 2.065 178.668 176.600 0.005 0.000 0.991 122 E CA 1.959 58.370 56.400 0.018 0.000 0.799 122 E CB 0.054 29.762 29.700 0.013 0.000 0.748 122 E HN 0.661 nan 8.360 nan 0.000 0.449 123 E N 0.824 121.005 120.200 -0.033 0.000 2.072 123 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 123 E C 1.890 178.461 176.600 -0.049 0.000 0.985 123 E CA 1.472 57.853 56.400 -0.033 0.000 0.801 123 E CB -0.044 29.630 29.700 -0.043 0.000 0.750 123 E HN 0.135 nan 8.360 nan 0.000 0.452 124 K N 0.237 120.552 120.400 -0.142 0.000 2.103 124 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 124 K C 2.189 178.818 176.600 0.049 0.000 1.048 124 K CA 1.306 57.452 56.287 -0.235 0.000 0.930 124 K CB -0.260 31.802 32.500 -0.730 0.000 0.716 124 K HN 0.256 nan 8.250 nan 0.000 0.444 125 L N 0.295 121.626 121.223 0.179 0.000 2.056 125 L HA -0.180 4.158 4.340 -0.002 0.000 0.207 125 L C 2.353 179.332 176.870 0.182 0.000 1.078 125 L CA 1.277 56.331 54.840 0.358 0.000 0.749 125 L CB -0.397 41.836 42.059 0.291 0.000 0.901 125 L HN 0.200 nan 8.230 nan 0.000 0.433 126 A N -0.623 122.255 122.820 0.097 0.000 1.898 126 A HA -0.247 4.072 4.320 -0.002 0.000 0.216 126 A C 2.031 179.648 177.584 0.054 0.000 1.181 126 A CA 1.401 53.471 52.037 0.056 0.000 0.620 126 A CB -0.413 18.604 19.000 0.028 0.000 0.819 126 A HN 0.545 nan 8.150 nan 0.000 0.442 127 Q N -0.912 118.920 119.800 0.053 0.000 2.124 127 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 127 Q C 2.042 178.088 176.000 0.078 0.000 0.977 127 Q CA 1.416 57.249 55.803 0.050 0.000 0.850 127 Q CB -0.365 28.392 28.738 0.032 0.000 0.901 127 Q HN 0.591 nan 8.270 nan 0.000 0.429 128 L N 0.497 121.800 121.223 0.134 0.000 1.994 128 L HA -0.156 4.182 4.340 -0.002 0.000 0.208 128 L C 1.896 178.818 176.870 0.086 0.000 1.071 128 L CA 1.660 56.586 54.840 0.143 0.000 0.745 128 L CB -0.487 41.712 42.059 0.233 0.000 0.892 128 L HN 0.197 nan 8.230 nan 0.000 0.431 129 L N -0.521 120.750 121.223 0.080 0.000 2.042 129 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 129 L C 2.550 179.439 176.870 0.031 0.000 1.076 129 L CA 1.689 56.556 54.840 0.046 0.000 0.749 129 L CB -0.658 41.422 42.059 0.035 0.000 0.893 129 L HN 0.357 nan 8.230 nan 0.000 0.432 130 E N 0.012 120.231 120.200 0.032 0.000 2.070 130 E HA -0.254 4.095 4.350 -0.002 0.000 0.197 130 E C 2.317 178.931 176.600 0.023 0.000 1.004 130 E CA 1.313 57.727 56.400 0.022 0.000 0.805 130 E CB -0.174 29.539 29.700 0.021 0.000 0.744 130 E HN 0.435 nan 8.360 nan 0.000 0.451 131 L N 0.337 121.579 121.223 0.032 0.000 2.109 131 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 131 L C 2.349 179.235 176.870 0.026 0.000 1.086 131 L CA 0.638 55.495 54.840 0.030 0.000 0.760 131 L CB -0.152 41.930 42.059 0.038 0.000 0.910 131 L HN 0.165 nan 8.230 nan 0.000 0.437 132 L N -0.558 120.683 121.223 0.029 0.000 2.093 132 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 132 L C 2.296 179.174 176.870 0.014 0.000 1.085 132 L CA 0.783 55.636 54.840 0.022 0.000 0.755 132 L CB -0.575 41.498 42.059 0.025 0.000 0.904 132 L HN 0.327 nan 8.230 nan 0.000 0.435 133 N N 0.092 118.799 118.700 0.012 0.000 2.149 133 N HA -0.219 4.520 4.740 -0.002 0.000 0.188 133 N C 1.787 177.300 175.510 0.005 0.000 1.019 133 N CA 1.256 54.309 53.050 0.005 0.000 0.857 133 N CB -0.038 38.450 38.487 0.002 0.000 0.997 133 N HN 0.382 nan 8.380 nan 0.000 0.426 134 E N 0.127 120.332 120.200 0.008 0.000 2.072 134 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 134 E C 1.830 178.434 176.600 0.007 0.000 0.985 134 E CA 0.375 56.779 56.400 0.007 0.000 0.801 134 E CB -0.074 29.632 29.700 0.010 0.000 0.750 134 E HN 0.078 nan 8.360 nan 0.000 0.452 135 L N 1.480 122.709 121.223 0.010 0.000 2.079 135 L HA -0.193 4.145 4.340 -0.002 0.000 0.210 135 L C 1.641 178.514 176.870 0.006 0.000 1.081 135 L CA 1.791 56.636 54.840 0.009 0.000 0.752 135 L CB -0.162 41.904 42.059 0.012 0.000 0.896 135 L HN -0.025 nan 8.230 nan 0.000 0.433 136 K N -0.539 119.864 120.400 0.004 0.000 2.209 136 K HA -0.144 4.175 4.320 -0.002 0.000 0.204 136 K C 1.744 178.344 176.600 -0.001 0.000 1.048 136 K CA 1.104 57.392 56.287 0.000 0.000 0.940 136 K CB -0.163 32.335 32.500 -0.002 0.000 0.729 136 K HN 0.387 nan 8.250 nan 0.000 0.451 137 K N 1.161 121.561 120.400 0.000 0.000 2.486 137 K HA -0.017 4.302 4.320 -0.002 0.000 0.194 137 K C 1.963 178.563 176.600 0.000 0.000 1.033 137 K CA 0.606 56.892 56.287 -0.001 0.000 1.004 137 K CB -0.044 32.456 32.500 -0.000 0.000 0.798 137 K HN 0.359 nan 8.250 nan 0.000 0.495 138 I N -1.490 119.081 120.570 0.001 0.000 3.428 138 I HA 0.030 4.199 4.170 -0.002 0.000 0.286 138 I C 0.622 176.740 176.117 0.001 0.000 1.287 138 I CA -0.098 61.203 61.300 0.002 0.000 1.396 138 I CB -0.094 37.908 38.000 0.003 0.000 1.062 138 I HN -0.172 nan 8.210 nan 0.000 0.471 139 K N 3.443 123.842 120.400 -0.000 0.000 2.453 139 K HA 0.184 4.502 4.320 -0.002 0.000 0.280 139 K C -1.556 175.043 176.600 -0.002 0.000 1.045 139 K CA -1.226 55.060 56.287 -0.001 0.000 1.059 139 K CB 0.231 32.729 32.500 -0.003 0.000 0.901 139 K HN 0.166 nan 8.250 nan 0.000 0.475 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 140 P CB 0.000 31.699 31.700 -0.002 0.000 0.726