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 1rj1_1_A DATA FIRST_RESID 0 DATA SEQUENCE GNNLVETTcK NTPNYQLcLK TLLSDKRSAT GDITTLALIM VDAIKAKANQ DATA SEQUENCE AAVTISKLRH SNPPAAWKGP LKNcAFSYKV ILTASLPEAI EALTKGDPKF DATA SEQUENCE AEDGMVGSSG DAQEcEEYFK GSKSPFSALN IAVHELSDVG RAIVRNLL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.904 174.900 0.007 0.000 0.946 0 G CA 0.000 45.103 45.100 0.005 0.000 0.502 1 N N 0.560 119.264 118.700 0.007 0.000 2.447 1 N HA 0.308 5.047 4.740 -0.001 0.000 0.271 1 N C 0.054 175.572 175.510 0.013 0.000 1.226 1 N CA -0.134 52.921 53.050 0.009 0.000 0.980 1 N CB 0.625 39.116 38.487 0.008 0.000 1.206 1 N HN 0.189 nan 8.380 nan 0.000 0.558 2 N N 1.792 120.501 118.700 0.016 0.000 2.416 2 N HA 0.005 4.744 4.740 -0.001 0.000 0.267 2 N C 0.582 176.109 175.510 0.027 0.000 1.294 2 N CA -0.223 52.841 53.050 0.024 0.000 0.891 2 N CB -0.038 38.464 38.487 0.026 0.000 1.238 2 N HN 0.432 nan 8.380 nan 0.000 0.508 3 L N 0.059 121.294 121.223 0.020 0.000 2.131 3 L HA -0.000 4.339 4.340 -0.001 0.000 0.210 3 L C 1.627 178.513 176.870 0.027 0.000 1.092 3 L CA 1.242 56.095 54.840 0.020 0.000 0.759 3 L CB -0.174 41.893 42.059 0.014 0.000 0.903 3 L HN 0.054 nan 8.230 nan 0.000 0.435 4 V N -0.414 119.515 119.914 0.026 0.000 2.307 4 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 4 V C 2.595 178.722 176.094 0.054 0.000 1.045 4 V CA 1.784 64.099 62.300 0.025 0.000 1.024 4 V CB -0.608 31.220 31.823 0.008 0.000 0.651 4 V HN 0.446 nan 8.190 nan 0.000 0.449 5 E N 0.744 120.991 120.200 0.078 0.000 2.038 5 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 5 E C 2.423 179.122 176.600 0.165 0.000 1.000 5 E CA 2.292 58.791 56.400 0.165 0.000 0.803 5 E CB -0.685 29.099 29.700 0.140 0.000 0.750 5 E HN 0.806 nan 8.360 nan 0.000 0.448 6 T N -1.311 113.292 114.554 0.083 0.000 2.867 6 T HA -0.070 4.279 4.350 -0.001 0.000 0.268 6 T C 2.068 176.801 174.700 0.054 0.000 1.057 6 T CA 1.617 63.749 62.100 0.052 0.000 1.136 6 T CB -0.497 68.386 68.868 0.024 0.000 0.874 6 T HN -0.046 nan 8.240 nan 0.000 0.466 7 T N 1.157 115.744 114.554 0.054 0.000 2.746 7 T HA -0.080 4.269 4.350 -0.001 0.000 0.267 7 T C 2.216 176.956 174.700 0.067 0.000 1.039 7 T CA 1.360 63.487 62.100 0.044 0.000 1.142 7 T CB -0.851 68.035 68.868 0.030 0.000 0.866 7 T HN 0.512 nan 8.240 nan 0.000 0.444 8 c N 1.299 119.964 118.600 0.108 0.000 2.432 8 c HA 0.046 4.615 4.570 -0.001 0.000 0.280 8 c C 2.619 176.871 174.090 0.271 0.000 1.353 8 c CA 0.311 56.735 56.329 0.159 0.000 1.766 8 c CB -0.775 41.807 42.510 0.119 0.000 1.924 8 c HN 0.559 nan 8.230 nan 0.000 0.509 9 K N 0.643 121.180 120.400 0.228 0.000 2.283 9 K HA -0.040 4.280 4.320 -0.001 0.000 0.202 9 K C 0.976 177.595 176.600 0.031 0.000 1.048 9 K CA 0.649 56.967 56.287 0.053 0.000 0.948 9 K CB -0.141 32.302 32.500 -0.095 0.000 0.742 9 K HN 0.501 nan 8.250 nan 0.000 0.458 10 N N 1.705 120.431 118.700 0.043 0.000 2.389 10 N HA -0.012 4.728 4.740 -0.001 0.000 0.237 10 N C -0.434 175.092 175.510 0.025 0.000 1.148 10 N CA 0.364 53.426 53.050 0.021 0.000 0.854 10 N CB 0.585 39.080 38.487 0.015 0.000 1.115 10 N HN 0.258 nan 8.380 nan 0.000 0.492 11 T N -3.764 110.815 114.554 0.041 0.000 2.887 11 T HA 0.449 4.798 4.350 -0.001 0.000 0.292 11 T C -2.322 172.396 174.700 0.030 0.000 1.087 11 T CA -1.403 60.714 62.100 0.029 0.000 1.009 11 T CB 2.129 71.015 68.868 0.030 0.000 1.203 11 T HN -0.269 nan 8.240 nan 0.000 0.518 12 P HA 0.219 nan 4.420 nan 0.000 0.237 12 P C -0.226 177.087 177.300 0.021 0.000 1.178 12 P CA 0.507 63.612 63.100 0.008 0.000 0.766 12 P CB -0.041 31.649 31.700 -0.016 0.000 0.876 13 N N -1.165 117.555 118.700 0.032 0.000 2.710 13 N HA 0.062 4.801 4.740 -0.001 0.000 0.244 13 N C 0.340 175.895 175.510 0.074 0.000 1.321 13 N CA -0.403 52.672 53.050 0.042 0.000 0.758 13 N CB 0.203 38.689 38.487 -0.001 0.000 1.284 13 N HN -0.258 nan 8.380 nan 0.000 0.530 14 Y N 2.050 122.341 120.300 -0.014 0.000 2.081 14 Y HA -0.293 4.257 4.550 -0.001 0.000 0.280 14 Y C 2.019 177.912 175.900 -0.010 0.000 1.163 14 Y CA 1.942 60.035 58.100 -0.012 0.000 1.135 14 Y CB 0.174 38.629 38.460 -0.009 0.000 0.970 14 Y HN 0.538 nan 8.280 nan 0.000 0.498 15 Q N -0.267 119.435 119.800 -0.164 0.000 2.124 15 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 15 Q C 2.382 178.262 176.000 -0.199 0.000 0.977 15 Q CA 1.571 57.207 55.803 -0.278 0.000 0.850 15 Q CB -0.817 27.871 28.738 -0.083 0.000 0.901 15 Q HN 0.572 nan 8.270 nan 0.000 0.429 16 L N 0.264 121.422 121.223 -0.108 0.000 2.056 16 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 16 L C 2.496 179.309 176.870 -0.095 0.000 1.078 16 L CA 1.727 56.520 54.840 -0.079 0.000 0.749 16 L CB -0.982 41.050 42.059 -0.046 0.000 0.901 16 L HN 0.314 nan 8.230 nan 0.000 0.433 17 c N -0.785 117.754 118.600 -0.102 0.000 2.432 17 c HA -0.153 4.416 4.570 -0.001 0.000 0.277 17 c C 2.770 176.783 174.090 -0.128 0.000 1.249 17 c CA 1.098 57.374 56.329 -0.088 0.000 1.725 17 c CB -1.178 41.301 42.510 -0.051 0.000 2.028 17 c HN 0.675 nan 8.230 nan 0.000 0.477 18 L N 1.549 122.627 121.223 -0.242 0.000 2.017 18 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 18 L C 2.595 179.371 176.870 -0.157 0.000 1.073 18 L CA 2.109 56.797 54.840 -0.253 0.000 0.745 18 L CB -0.833 40.927 42.059 -0.499 0.000 0.894 18 L HN 0.326 nan 8.230 nan 0.000 0.432 19 K N -1.421 118.890 120.400 -0.148 0.000 2.097 19 K HA -0.111 4.208 4.320 -0.001 0.000 0.205 19 K C 1.883 178.443 176.600 -0.067 0.000 1.050 19 K CA 1.751 57.982 56.287 -0.094 0.000 0.938 19 K CB -0.354 32.098 32.500 -0.081 0.000 0.718 19 K HN 0.407 nan 8.250 nan 0.000 0.442 20 T N 1.999 116.514 114.554 -0.065 0.000 2.701 20 T HA -0.065 4.284 4.350 -0.001 0.000 0.263 20 T C 1.895 176.572 174.700 -0.039 0.000 1.040 20 T CA 0.965 63.038 62.100 -0.045 0.000 1.147 20 T CB -0.167 68.677 68.868 -0.040 0.000 0.865 20 T HN 0.092 nan 8.240 nan 0.000 0.426 21 L N 0.516 121.712 121.223 -0.044 0.000 2.046 21 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 21 L C 2.452 179.304 176.870 -0.030 0.000 1.077 21 L CA 1.102 55.923 54.840 -0.032 0.000 0.747 21 L CB -0.609 41.431 42.059 -0.030 0.000 0.896 21 L HN 0.248 nan 8.230 nan 0.000 0.432 22 L N -0.897 120.303 121.223 -0.038 0.000 2.275 22 L HA -0.138 4.201 4.340 -0.001 0.000 0.215 22 L C 2.386 179.241 176.870 -0.025 0.000 1.119 22 L CA 0.557 55.379 54.840 -0.031 0.000 0.790 22 L CB -0.348 41.688 42.059 -0.039 0.000 0.919 22 L HN 0.181 nan 8.230 nan 0.000 0.443 23 S N -1.414 114.270 115.700 -0.027 0.000 2.555 23 S HA -0.066 4.403 4.470 -0.001 0.000 0.230 23 S C 0.594 175.184 174.600 -0.017 0.000 0.978 23 S CA 0.447 58.635 58.200 -0.022 0.000 0.934 23 S CB -0.269 62.917 63.200 -0.022 0.000 0.766 23 S HN 0.340 nan 8.310 nan 0.000 0.533 24 D N 0.797 121.187 120.400 -0.016 0.000 2.391 24 D HA 0.236 4.876 4.640 -0.001 0.000 0.245 24 D C 0.313 176.607 176.300 -0.010 0.000 1.069 24 D CA -0.349 53.644 54.000 -0.012 0.000 0.831 24 D CB 1.092 41.885 40.800 -0.011 0.000 1.204 24 D HN -0.076 nan 8.370 nan 0.000 0.503 25 K N 1.986 122.381 120.400 -0.008 0.000 2.360 25 K HA -0.087 4.233 4.320 -0.001 0.000 0.201 25 K C 1.633 178.230 176.600 -0.005 0.000 1.046 25 K CA 0.774 57.057 56.287 -0.007 0.000 0.940 25 K CB 0.324 32.820 32.500 -0.006 0.000 0.748 25 K HN 0.303 nan 8.250 nan 0.000 0.465 26 R N 0.363 120.860 120.500 -0.005 0.000 2.285 26 R HA -0.058 4.282 4.340 -0.001 0.000 0.213 26 R C 2.173 178.471 176.300 -0.003 0.000 1.068 26 R CA 1.281 57.379 56.100 -0.004 0.000 1.004 26 R CB -0.121 30.178 30.300 -0.003 0.000 0.873 26 R HN 0.207 nan 8.270 nan 0.000 0.467 27 S N 0.008 115.705 115.700 -0.005 0.000 2.515 27 S HA 0.035 4.505 4.470 -0.001 0.000 0.231 27 S C 2.032 176.630 174.600 -0.003 0.000 0.987 27 S CA 0.557 58.754 58.200 -0.005 0.000 0.936 27 S CB 0.247 63.441 63.200 -0.009 0.000 0.766 27 S HN 0.318 nan 8.310 nan 0.000 0.528 28 A N 2.214 125.032 122.820 -0.003 0.000 1.902 28 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 28 A C 2.396 179.980 177.584 0.000 0.000 1.181 28 A CA 1.894 53.930 52.037 -0.001 0.000 0.623 28 A CB -1.003 17.996 19.000 -0.002 0.000 0.818 28 A HN 0.792 nan 8.150 nan 0.000 0.443 29 T N -4.224 110.331 114.554 0.000 0.000 3.058 29 T HA 0.413 4.763 4.350 -0.001 0.000 0.278 29 T C 0.872 175.573 174.700 0.002 0.000 0.974 29 T CA 0.511 62.612 62.100 0.001 0.000 0.893 29 T CB -0.157 68.711 68.868 0.001 0.000 1.138 29 T HN 0.551 nan 8.240 nan 0.000 0.529 30 G N 2.557 111.357 108.800 0.001 0.000 2.491 30 G HA2 0.424 4.383 3.960 -0.001 0.000 0.238 30 G HA3 0.424 4.383 3.960 -0.001 0.000 0.238 30 G C -0.132 174.769 174.900 0.003 0.000 1.277 30 G CA -0.247 44.854 45.100 0.002 0.000 0.851 30 G HN 0.557 nan 8.290 nan 0.000 0.573 31 D N 0.676 121.079 120.400 0.004 0.000 2.478 31 D HA 0.112 4.751 4.640 -0.001 0.000 0.269 31 D C 1.637 177.940 176.300 0.005 0.000 1.232 31 D CA -0.887 53.115 54.000 0.005 0.000 1.059 31 D CB 0.574 41.377 40.800 0.005 0.000 1.104 31 D HN 0.223 nan 8.370 nan 0.000 0.566 32 I N -0.739 119.834 120.570 0.006 0.000 2.335 32 I HA -0.259 3.911 4.170 -0.001 0.000 0.251 32 I C 2.007 178.128 176.117 0.006 0.000 1.129 32 I CA 1.317 62.620 61.300 0.006 0.000 1.402 32 I CB -0.444 37.560 38.000 0.006 0.000 1.069 32 I HN 0.418 nan 8.210 nan 0.000 0.424 33 T N -0.101 114.457 114.554 0.007 0.000 2.746 33 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 33 T C 1.925 176.629 174.700 0.007 0.000 1.039 33 T CA 1.970 64.075 62.100 0.008 0.000 1.142 33 T CB -0.303 68.571 68.868 0.010 0.000 0.866 33 T HN 0.357 nan 8.240 nan 0.000 0.444 34 T N 2.481 117.038 114.554 0.005 0.000 2.788 34 T HA 0.058 4.408 4.350 -0.001 0.000 0.268 34 T C 1.964 176.665 174.700 0.002 0.000 1.044 34 T CA 0.799 62.901 62.100 0.004 0.000 1.139 34 T CB -0.406 68.464 68.868 0.003 0.000 0.867 34 T HN 0.274 nan 8.240 nan 0.000 0.454 35 L N 0.764 121.989 121.223 0.002 0.000 2.046 35 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 35 L C 3.083 179.953 176.870 -0.000 0.000 1.077 35 L CA 1.212 56.052 54.840 0.000 0.000 0.747 35 L CB -0.783 41.276 42.059 0.002 0.000 0.896 35 L HN 0.238 nan 8.230 nan 0.000 0.432 36 A N 0.440 123.262 122.820 0.003 0.000 1.902 36 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 36 A C 2.262 179.849 177.584 0.004 0.000 1.181 36 A CA 1.486 53.525 52.037 0.003 0.000 0.623 36 A CB -0.729 18.275 19.000 0.006 0.000 0.818 36 A HN 0.356 nan 8.150 nan 0.000 0.443 37 L N -0.529 120.697 121.223 0.005 0.000 2.083 37 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 37 L C 2.435 179.306 176.870 0.002 0.000 1.083 37 L CA 1.047 55.890 54.840 0.005 0.000 0.752 37 L CB -0.485 41.577 42.059 0.005 0.000 0.899 37 L HN 0.389 nan 8.230 nan 0.000 0.433 38 I N -0.977 119.592 120.570 -0.001 0.000 2.226 38 I HA -0.332 3.837 4.170 -0.001 0.000 0.245 38 I C 2.585 178.699 176.117 -0.005 0.000 1.100 38 I CA 1.235 62.533 61.300 -0.004 0.000 1.374 38 I CB -0.169 37.827 38.000 -0.007 0.000 1.057 38 I HN 0.317 nan 8.210 nan 0.000 0.413 39 M N 0.616 120.213 119.600 -0.005 0.000 2.117 39 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 39 M C 2.107 178.407 176.300 -0.001 0.000 1.065 39 M CA 1.805 57.101 55.300 -0.006 0.000 1.114 39 M CB -0.396 32.199 32.600 -0.008 0.000 1.361 39 M HN -0.014 nan 8.290 nan 0.000 0.408 40 V N 0.380 120.296 119.914 0.003 0.000 2.407 40 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 40 V C 1.904 178.003 176.094 0.008 0.000 1.055 40 V CA 2.033 64.337 62.300 0.007 0.000 1.049 40 V CB -1.011 30.817 31.823 0.009 0.000 0.662 40 V HN 0.392 nan 8.190 nan 0.000 0.455 41 D N 0.279 120.681 120.400 0.004 0.000 2.178 41 D HA -0.079 4.560 4.640 -0.001 0.000 0.202 41 D C 2.211 178.512 176.300 0.003 0.000 0.974 41 D CA 1.481 55.483 54.000 0.003 0.000 0.841 41 D CB -0.237 40.563 40.800 -0.001 0.000 0.953 41 D HN 0.438 nan 8.370 nan 0.000 0.478 42 A N 0.478 123.299 122.820 0.001 0.000 1.930 42 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 42 A C 2.316 179.906 177.584 0.010 0.000 1.175 42 A CA 0.813 52.850 52.037 0.000 0.000 0.627 42 A CB -0.614 18.383 19.000 -0.006 0.000 0.815 42 A HN 0.199 nan 8.150 nan 0.000 0.443 43 I N -0.513 120.067 120.570 0.016 0.000 2.252 43 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 43 I C 2.484 178.628 176.117 0.045 0.000 1.102 43 I CA 1.810 63.131 61.300 0.034 0.000 1.385 43 I CB -0.225 37.795 38.000 0.032 0.000 1.064 43 I HN 0.351 nan 8.210 nan 0.000 0.414 44 K N 1.436 121.855 120.400 0.031 0.000 2.063 44 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 44 K C 2.206 178.817 176.600 0.018 0.000 1.048 44 K CA 1.546 57.851 56.287 0.030 0.000 0.928 44 K CB -0.131 32.379 32.500 0.017 0.000 0.713 44 K HN 0.301 nan 8.250 nan 0.000 0.442 45 A N 1.495 124.320 122.820 0.007 0.000 1.902 45 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 45 A C 1.923 179.500 177.584 -0.012 0.000 1.181 45 A CA 1.487 53.520 52.037 -0.006 0.000 0.623 45 A CB -0.340 18.655 19.000 -0.008 0.000 0.818 45 A HN 0.182 nan 8.150 nan 0.000 0.443 46 K N -0.151 120.251 120.400 0.003 0.000 2.097 46 K HA 0.015 4.334 4.320 -0.001 0.000 0.205 46 K C 2.241 178.828 176.600 -0.022 0.000 1.050 46 K CA 1.282 57.568 56.287 -0.002 0.000 0.938 46 K CB -0.760 31.758 32.500 0.030 0.000 0.718 46 K HN 0.448 nan 8.250 nan 0.000 0.442 47 A N 2.046 124.891 122.820 0.042 0.000 1.930 47 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 47 A C 1.973 179.517 177.584 -0.067 0.000 1.175 47 A CA 1.383 53.469 52.037 0.082 0.000 0.627 47 A CB -0.362 18.784 19.000 0.244 0.000 0.815 47 A HN 0.257 nan 8.150 nan 0.000 0.443 48 N N -0.062 118.613 118.700 -0.042 0.000 2.120 48 N HA -0.160 4.579 4.740 -0.001 0.000 0.188 48 N C 1.919 177.353 175.510 -0.128 0.000 1.024 48 N CA 1.592 54.601 53.050 -0.068 0.000 0.852 48 N CB -0.389 38.074 38.487 -0.040 0.000 1.003 48 N HN 0.669 nan 8.380 nan 0.000 0.424 49 Q N 0.401 120.123 119.800 -0.129 0.000 2.124 49 Q HA -0.008 4.332 4.340 -0.001 0.000 0.202 49 Q C 2.083 177.927 176.000 -0.260 0.000 0.977 49 Q CA 1.507 57.219 55.803 -0.151 0.000 0.850 49 Q CB -0.123 28.551 28.738 -0.107 0.000 0.901 49 Q HN 0.367 nan 8.270 nan 0.000 0.429 50 A N 1.095 123.682 122.820 -0.389 0.000 1.930 50 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 50 A C 2.298 179.462 177.584 -0.700 0.000 1.175 50 A CA 1.480 53.110 52.037 -0.678 0.000 0.627 50 A CB -0.722 17.619 19.000 -1.099 0.000 0.815 50 A HN 0.388 nan 8.150 nan 0.000 0.443 51 A N -0.807 121.708 122.820 -0.507 0.000 1.902 51 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 51 A C 2.311 179.766 177.584 -0.215 0.000 1.181 51 A CA 1.743 53.612 52.037 -0.280 0.000 0.623 51 A CB -1.000 17.934 19.000 -0.110 0.000 0.818 51 A HN 0.751 nan 8.150 nan 0.000 0.443 52 V N -0.334 119.464 119.914 -0.194 0.000 2.548 52 V HA -0.148 3.971 4.120 -0.001 0.000 0.249 52 V C 2.479 178.473 176.094 -0.167 0.000 1.055 52 V CA 2.775 64.989 62.300 -0.143 0.000 1.065 52 V CB -0.778 30.978 31.823 -0.112 0.000 0.681 52 V HN 0.620 nan 8.190 nan 0.000 0.462 53 T N 0.700 115.106 114.554 -0.247 0.000 2.746 53 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 53 T C 1.732 176.265 174.700 -0.277 0.000 1.039 53 T CA 2.140 64.084 62.100 -0.260 0.000 1.142 53 T CB -0.272 68.384 68.868 -0.354 0.000 0.866 53 T HN 0.473 nan 8.240 nan 0.000 0.444 54 I N 1.024 121.354 120.570 -0.401 0.000 2.226 54 I HA -0.160 4.009 4.170 -0.001 0.000 0.245 54 I C 2.681 178.758 176.117 -0.066 0.000 1.100 54 I CA 0.933 62.073 61.300 -0.268 0.000 1.374 54 I CB -0.339 37.504 38.000 -0.261 0.000 1.057 54 I HN 0.169 nan 8.210 nan 0.000 0.413 55 S N 0.573 116.234 115.700 -0.065 0.000 2.382 55 S HA -0.181 4.288 4.470 -0.001 0.000 0.228 55 S C 1.943 176.571 174.600 0.047 0.000 1.027 55 S CA 1.253 59.456 58.200 0.004 0.000 0.991 55 S CB -0.198 62.990 63.200 -0.019 0.000 0.823 55 S HN 0.377 nan 8.310 nan 0.000 0.469 56 K N 0.878 121.283 120.400 0.008 0.000 2.057 56 K HA 0.024 4.344 4.320 -0.001 0.000 0.207 56 K C 2.025 178.700 176.600 0.125 0.000 1.049 56 K CA 0.922 57.240 56.287 0.052 0.000 0.931 56 K CB -0.372 32.131 32.500 0.004 0.000 0.714 56 K HN 0.306 nan 8.250 nan 0.000 0.440 57 L N 0.541 121.833 121.223 0.114 0.000 2.083 57 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 57 L C 2.415 179.412 176.870 0.211 0.000 1.083 57 L CA 1.316 56.276 54.840 0.200 0.000 0.752 57 L CB -0.292 41.916 42.059 0.248 0.000 0.899 57 L HN 0.144 nan 8.230 nan 0.000 0.433 58 R N -1.464 119.141 120.500 0.175 0.000 2.148 58 R HA -0.144 4.195 4.340 -0.001 0.000 0.223 58 R C 2.177 178.558 176.300 0.134 0.000 1.088 58 R CA 0.788 56.981 56.100 0.155 0.000 0.985 58 R CB -0.366 30.011 30.300 0.128 0.000 0.880 58 R HN 0.338 nan 8.270 nan 0.000 0.451 59 H N 0.339 119.444 119.070 0.059 0.000 2.423 59 H HA 0.055 4.610 4.556 -0.001 0.000 0.297 59 H C 1.137 176.492 175.328 0.045 0.000 1.075 59 H CA 1.534 57.607 56.048 0.042 0.000 1.342 59 H CB 0.237 30.017 29.762 0.029 0.000 1.395 59 H HN -0.027 nan 8.280 nan 0.000 0.530 60 S N 0.756 116.513 115.700 0.095 0.000 2.701 60 S HA 0.015 4.484 4.470 -0.001 0.000 0.220 60 S C -0.258 174.354 174.600 0.019 0.000 0.954 60 S CA 0.158 58.387 58.200 0.049 0.000 0.936 60 S CB -0.345 62.917 63.200 0.103 0.000 0.777 60 S HN 0.541 nan 8.310 nan 0.000 0.518 61 N N 1.986 120.691 118.700 0.008 0.000 2.573 61 N HA -0.084 4.655 4.740 -0.001 0.000 0.275 61 N C -2.740 172.793 175.510 0.039 0.000 1.208 61 N CA 0.383 53.438 53.050 0.010 0.000 0.688 61 N CB -1.032 37.444 38.487 -0.019 0.000 0.882 61 N HN 0.342 nan 8.380 nan 0.000 0.548 62 P HA 0.205 nan 4.420 nan 0.000 0.270 62 P C -2.275 175.043 177.300 0.031 0.000 1.223 62 P CA -0.680 62.501 63.100 0.136 0.000 0.785 62 P CB 0.145 32.019 31.700 0.291 0.000 0.923 63 P HA 0.032 nan 4.420 nan 0.000 0.272 63 P C 0.739 178.002 177.300 -0.060 0.000 1.223 63 P CA -0.105 62.893 63.100 -0.170 0.000 0.784 63 P CB 0.408 31.860 31.700 -0.413 0.000 0.923 64 A N 2.789 125.581 122.820 -0.046 0.000 1.958 64 A HA -0.218 4.101 4.320 -0.001 0.000 0.221 64 A C 2.246 179.853 177.584 0.038 0.000 1.178 64 A CA 2.435 54.472 52.037 0.000 0.000 0.642 64 A CB -1.627 17.366 19.000 -0.012 0.000 0.816 64 A HN 0.616 nan 8.150 nan 0.000 0.453 65 A N -2.266 120.570 122.820 0.027 0.000 2.070 65 A HA -0.092 4.227 4.320 -0.001 0.000 0.220 65 A C 1.731 179.508 177.584 0.322 0.000 1.159 65 A CA 1.392 53.503 52.037 0.124 0.000 0.656 65 A CB -0.581 18.486 19.000 0.111 0.000 0.800 65 A HN 0.753 nan 8.150 nan 0.000 0.453 66 W N -0.199 121.140 121.300 0.065 0.000 3.114 66 W HA 0.258 4.918 4.660 -0.001 0.000 0.279 66 W C 1.747 178.271 176.519 0.007 0.000 1.277 66 W CA -0.323 57.075 57.345 0.088 0.000 1.630 66 W CB -0.304 29.315 29.460 0.265 0.000 1.087 66 W HN 0.309 nan 8.180 nan 0.000 0.637 67 K N 0.149 120.676 120.400 0.213 0.000 2.020 67 K HA -0.154 4.165 4.320 -0.001 0.000 0.212 67 K C 2.330 178.947 176.600 0.027 0.000 1.050 67 K CA 1.933 58.288 56.287 0.113 0.000 0.929 67 K CB -0.853 31.686 32.500 0.066 0.000 0.714 67 K HN 0.150 nan 8.250 nan 0.000 0.443 68 G N 1.513 110.295 108.800 -0.029 0.000 2.433 68 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.216 68 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.216 68 G C -1.015 173.750 174.900 -0.224 0.000 1.186 68 G CA 0.607 45.638 45.100 -0.114 0.000 0.779 68 G HN 0.221 nan 8.290 nan 0.000 0.543 69 P HA -0.049 nan 4.420 nan 0.000 0.215 69 P C 2.059 179.174 177.300 -0.307 0.000 1.153 69 P CA 0.726 63.477 63.100 -0.582 0.000 0.853 69 P CB -0.099 30.778 31.700 -1.371 0.000 0.788 70 L N -0.439 120.724 121.223 -0.100 0.000 2.083 70 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 70 L C 2.574 179.509 176.870 0.108 0.000 1.083 70 L CA 1.546 56.481 54.840 0.159 0.000 0.752 70 L CB -0.711 41.490 42.059 0.238 0.000 0.899 70 L HN -0.017 nan 8.230 nan 0.000 0.433 71 K N 0.553 120.970 120.400 0.028 0.000 2.097 71 K HA -0.175 4.144 4.320 -0.001 0.000 0.205 71 K C 1.672 178.284 176.600 0.021 0.000 1.050 71 K CA 1.803 58.106 56.287 0.026 0.000 0.938 71 K CB -0.086 32.405 32.500 -0.015 0.000 0.718 71 K HN 0.389 nan 8.250 nan 0.000 0.442 72 N N -0.202 118.432 118.700 -0.109 0.000 2.171 72 N HA -0.116 4.623 4.740 -0.001 0.000 0.184 72 N C 1.797 177.387 175.510 0.133 0.000 1.021 72 N CA 1.186 54.128 53.050 -0.181 0.000 0.854 72 N CB -0.070 37.895 38.487 -0.871 0.000 0.994 72 N HN 0.211 nan 8.380 nan 0.000 0.426 73 c N 0.597 119.340 118.600 0.237 0.000 2.435 73 c HA 0.041 4.610 4.570 -0.001 0.000 0.279 73 c C 2.909 177.234 174.090 0.392 0.000 1.321 73 c CA 0.458 57.065 56.329 0.464 0.000 1.752 73 c CB -1.128 41.774 42.510 0.652 0.000 1.959 73 c HN 0.484 nan 8.230 nan 0.000 0.500 74 A N -0.179 122.805 122.820 0.273 0.000 1.902 74 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 74 A C 1.931 179.642 177.584 0.210 0.000 1.181 74 A CA 1.712 53.877 52.037 0.212 0.000 0.623 74 A CB -0.821 18.267 19.000 0.146 0.000 0.818 74 A HN 0.593 nan 8.150 nan 0.000 0.443 75 F N 1.173 121.179 119.950 0.094 0.000 2.146 75 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 75 F C 2.531 178.371 175.800 0.066 0.000 1.096 75 F CA 1.834 59.872 58.000 0.064 0.000 1.275 75 F CB -0.225 38.796 39.000 0.034 0.000 1.008 75 F HN 0.201 nan 8.300 nan 0.000 0.480 76 S N -0.387 115.372 115.700 0.099 0.000 2.374 76 S HA -0.255 4.214 4.470 -0.001 0.000 0.227 76 S C 1.698 176.119 174.600 -0.298 0.000 1.037 76 S CA 1.753 59.897 58.200 -0.093 0.000 1.024 76 S CB -0.772 62.431 63.200 0.004 0.000 0.861 76 S HN 0.500 nan 8.310 nan 0.000 0.456 77 Y N 1.395 121.683 120.300 -0.020 0.000 2.395 77 Y HA 0.097 4.646 4.550 -0.001 0.000 0.293 77 Y C 2.297 178.140 175.900 -0.096 0.000 1.123 77 Y CA 0.663 58.739 58.100 -0.040 0.000 1.227 77 Y CB -0.137 38.314 38.460 -0.015 0.000 1.012 77 Y HN 0.140 nan 8.280 nan 0.000 0.552 78 K N -0.109 120.263 120.400 -0.047 0.000 2.057 78 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 78 K C 1.877 178.359 176.600 -0.196 0.000 1.050 78 K CA 1.385 57.608 56.287 -0.107 0.000 0.935 78 K CB -0.220 32.198 32.500 -0.137 0.000 0.715 78 K HN 0.113 nan 8.250 nan 0.000 0.439 79 V N 1.683 121.377 119.914 -0.368 0.000 2.295 79 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 79 V C 2.302 178.293 176.094 -0.171 0.000 1.049 79 V CA 1.748 63.854 62.300 -0.324 0.000 1.024 79 V CB -0.325 31.237 31.823 -0.436 0.000 0.648 79 V HN 0.325 nan 8.190 nan 0.000 0.447 80 I N -0.385 120.088 120.570 -0.163 0.000 2.118 80 I HA -0.303 3.867 4.170 -0.001 0.000 0.241 80 I C 2.285 178.385 176.117 -0.028 0.000 1.070 80 I CA 1.857 63.103 61.300 -0.090 0.000 1.327 80 I CB -0.293 37.640 38.000 -0.111 0.000 1.034 80 I HN 0.262 nan 8.210 nan 0.000 0.405 81 L N -0.531 120.689 121.223 -0.004 0.000 2.179 81 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 81 L C 2.314 179.178 176.870 -0.011 0.000 1.096 81 L CA 1.146 55.993 54.840 0.011 0.000 0.779 81 L CB -0.543 41.535 42.059 0.032 0.000 0.922 81 L HN 0.245 nan 8.230 nan 0.000 0.443 82 T N -1.189 113.345 114.554 -0.033 0.000 3.039 82 T HA 0.185 4.534 4.350 -0.001 0.000 0.250 82 T C 1.643 176.324 174.700 -0.032 0.000 1.052 82 T CA 0.868 62.949 62.100 -0.032 0.000 1.125 82 T CB 0.465 69.307 68.868 -0.043 0.000 0.908 82 T HN 0.354 nan 8.240 nan 0.000 0.473 83 A N 0.851 123.646 122.820 -0.043 0.000 2.016 83 A HA 0.345 4.665 4.320 -0.001 0.000 0.202 83 A C 2.350 179.922 177.584 -0.019 0.000 1.632 83 A CA 0.546 52.564 52.037 -0.031 0.000 0.891 83 A CB -0.472 18.505 19.000 -0.040 0.000 1.103 83 A HN 0.284 nan 8.150 nan 0.000 0.547 84 S N 0.875 116.559 115.700 -0.026 0.000 2.343 84 S HA -0.106 4.363 4.470 -0.001 0.000 0.219 84 S C 1.877 176.478 174.600 0.002 0.000 1.033 84 S CA 1.706 59.900 58.200 -0.010 0.000 1.014 84 S CB -0.604 62.582 63.200 -0.023 0.000 0.915 84 S HN 0.427 nan 8.310 nan 0.000 0.435 85 L N 1.207 122.430 121.223 -0.000 0.000 2.093 85 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 85 L C -0.857 176.018 176.870 0.008 0.000 1.085 85 L CA 1.062 55.907 54.840 0.008 0.000 0.755 85 L CB -1.792 40.275 42.059 0.012 0.000 0.904 85 L HN 0.216 nan 8.230 nan 0.000 0.435 86 P HA -0.155 nan 4.420 nan 0.000 0.217 86 P C 1.370 178.671 177.300 0.002 0.000 1.150 86 P CA 1.218 64.318 63.100 -0.001 0.000 0.832 86 P CB 0.116 31.812 31.700 -0.007 0.000 0.787 87 E N -0.588 119.615 120.200 0.006 0.000 2.077 87 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 87 E C 2.064 178.685 176.600 0.036 0.000 0.989 87 E CA 1.243 57.651 56.400 0.014 0.000 0.800 87 E CB -0.505 29.211 29.700 0.027 0.000 0.746 87 E HN 0.117 nan 8.360 nan 0.000 0.452 88 A N 0.924 123.767 122.820 0.038 0.000 1.902 88 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 88 A C 2.138 179.743 177.584 0.036 0.000 1.181 88 A CA 1.058 53.123 52.037 0.046 0.000 0.623 88 A CB -0.541 18.479 19.000 0.033 0.000 0.818 88 A HN 0.163 nan 8.150 nan 0.000 0.443 89 I N -0.688 119.895 120.570 0.022 0.000 2.226 89 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 89 I C 2.590 178.716 176.117 0.016 0.000 1.100 89 I CA 1.815 63.125 61.300 0.016 0.000 1.374 89 I CB -0.304 37.701 38.000 0.009 0.000 1.057 89 I HN 0.555 nan 8.210 nan 0.000 0.413 90 E N 1.284 121.491 120.200 0.011 0.000 2.051 90 E HA -0.255 4.094 4.350 -0.001 0.000 0.192 90 E C 2.259 178.868 176.600 0.016 0.000 0.991 90 E CA 1.423 57.825 56.400 0.003 0.000 0.799 90 E CB -0.041 29.650 29.700 -0.015 0.000 0.748 90 E HN 0.475 nan 8.360 nan 0.000 0.449 91 A N 0.866 123.711 122.820 0.042 0.000 1.902 91 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 91 A C 2.195 179.823 177.584 0.074 0.000 1.181 91 A CA 1.133 53.223 52.037 0.088 0.000 0.623 91 A CB -0.589 18.518 19.000 0.177 0.000 0.818 91 A HN 0.313 nan 8.150 nan 0.000 0.443 92 L N -0.910 120.344 121.223 0.052 0.000 2.056 92 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 92 L C 2.748 179.635 176.870 0.028 0.000 1.078 92 L CA 1.691 56.553 54.840 0.038 0.000 0.749 92 L CB -0.749 41.326 42.059 0.028 0.000 0.901 92 L HN 0.324 nan 8.230 nan 0.000 0.433 93 T N -0.610 113.958 114.554 0.022 0.000 2.821 93 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 93 T C 1.763 176.473 174.700 0.015 0.000 1.046 93 T CA 1.160 63.269 62.100 0.015 0.000 1.139 93 T CB -0.056 68.817 68.868 0.009 0.000 0.871 93 T HN 0.275 nan 8.240 nan 0.000 0.454 94 K N 0.266 120.678 120.400 0.020 0.000 2.426 94 K HA 0.253 4.572 4.320 -0.001 0.000 0.193 94 K C 1.294 177.912 176.600 0.031 0.000 1.028 94 K CA 0.378 56.677 56.287 0.019 0.000 1.047 94 K CB 0.336 32.843 32.500 0.012 0.000 0.821 94 K HN 0.379 nan 8.250 nan 0.000 0.513 95 G N 2.492 111.315 108.800 0.038 0.000 2.149 95 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.235 95 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.235 95 G C -0.492 174.445 174.900 0.062 0.000 1.018 95 G CA 0.145 45.269 45.100 0.041 0.000 0.728 95 G HN 0.320 nan 8.290 nan 0.000 0.508 96 D N -0.020 120.439 120.400 0.098 0.000 2.607 96 D HA 0.356 4.995 4.640 -0.001 0.000 0.318 96 D C -0.422 175.975 176.300 0.163 0.000 1.212 96 D CA -1.427 52.668 54.000 0.158 0.000 0.861 96 D CB 1.006 41.971 40.800 0.274 0.000 1.064 96 D HN 0.188 nan 8.370 nan 0.000 0.500 97 P HA -0.200 nan 4.420 nan 0.000 0.221 97 P C 1.290 178.591 177.300 0.003 0.000 1.145 97 P CA 0.811 63.939 63.100 0.047 0.000 0.795 97 P CB 0.157 31.869 31.700 0.020 0.000 0.775 98 K N -0.522 119.831 120.400 -0.077 0.000 2.211 98 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 98 K C 1.589 178.014 176.600 -0.292 0.000 1.047 98 K CA 1.252 57.410 56.287 -0.217 0.000 0.935 98 K CB -1.003 31.298 32.500 -0.331 0.000 0.728 98 K HN 0.063 nan 8.250 nan 0.000 0.452 99 F N 1.501 121.451 119.950 -0.000 0.000 2.456 99 F HA 0.129 4.656 4.527 0.001 0.000 0.298 99 F C 2.590 178.389 175.800 -0.002 0.000 1.104 99 F CA 0.721 58.720 58.000 -0.001 0.000 1.435 99 F CB -0.149 38.851 39.000 -0.000 0.000 1.078 99 F HN 0.146 nan 8.300 nan 0.000 0.546 100 A N -0.348 122.548 122.820 0.127 0.000 1.970 100 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 100 A C 2.176 179.781 177.584 0.036 0.000 1.170 100 A CA 1.349 53.431 52.037 0.076 0.000 0.645 100 A CB -0.657 18.375 19.000 0.055 0.000 0.816 100 A HN 0.390 nan 8.150 nan 0.000 0.447 101 E N 0.251 120.455 120.200 0.006 0.000 2.085 101 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 101 E C 1.112 177.710 176.600 -0.004 0.000 0.994 101 E CA 1.498 57.891 56.400 -0.012 0.000 0.801 101 E CB -0.131 29.545 29.700 -0.040 0.000 0.743 101 E HN 0.553 nan 8.360 nan 0.000 0.453 102 D N -0.248 120.153 120.400 0.001 0.000 2.123 102 D HA -0.140 4.500 4.640 -0.001 0.000 0.196 102 D C 1.860 178.180 176.300 0.032 0.000 0.992 102 D CA 1.384 55.396 54.000 0.020 0.000 0.833 102 D CB -0.781 40.050 40.800 0.052 0.000 0.954 102 D HN 0.379 nan 8.370 nan 0.000 0.455 103 G N 0.328 109.154 108.800 0.044 0.000 2.443 103 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.219 103 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.219 103 G C 1.536 176.445 174.900 0.016 0.000 1.131 103 G CA 0.395 45.513 45.100 0.031 0.000 0.775 103 G HN 0.112 nan 8.290 nan 0.000 0.547 104 M N 0.375 119.984 119.600 0.014 0.000 2.156 104 M HA 0.036 4.515 4.480 -0.001 0.000 0.264 104 M C 2.735 179.039 176.300 0.007 0.000 1.067 104 M CA 0.688 55.992 55.300 0.007 0.000 1.131 104 M CB -0.873 31.728 32.600 0.001 0.000 1.368 104 M HN 0.098 nan 8.290 nan 0.000 0.416 105 V N 0.602 120.520 119.914 0.008 0.000 2.343 105 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 105 V C 2.665 178.767 176.094 0.014 0.000 1.051 105 V CA 2.147 64.454 62.300 0.012 0.000 1.036 105 V CB -1.643 30.185 31.823 0.007 0.000 0.654 105 V HN 0.565 nan 8.190 nan 0.000 0.451 106 G N 0.246 109.052 108.800 0.010 0.000 2.433 106 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.216 106 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.216 106 G C 1.869 176.761 174.900 -0.013 0.000 1.186 106 G CA 1.341 46.442 45.100 0.001 0.000 0.779 106 G HN 0.644 nan 8.290 nan 0.000 0.543 107 S N 0.295 115.987 115.700 -0.013 0.000 2.402 107 S HA -0.099 4.371 4.470 -0.001 0.000 0.229 107 S C 2.388 176.991 174.600 0.005 0.000 1.021 107 S CA 1.680 59.863 58.200 -0.027 0.000 0.974 107 S CB -0.429 62.763 63.200 -0.013 0.000 0.800 107 S HN 0.338 nan 8.310 nan 0.000 0.484 108 S N 1.829 117.554 115.700 0.040 0.000 2.356 108 S HA 0.025 4.494 4.470 -0.001 0.000 0.223 108 S C 2.043 176.717 174.600 0.123 0.000 1.032 108 S CA 1.445 59.720 58.200 0.126 0.000 1.005 108 S CB -1.244 62.025 63.200 0.115 0.000 0.867 108 S HN 0.716 nan 8.310 nan 0.000 0.449 109 G N 0.774 109.600 108.800 0.044 0.000 2.402 109 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.216 109 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.216 109 G C 1.166 176.035 174.900 -0.052 0.000 1.162 109 G CA 0.993 46.090 45.100 -0.005 0.000 0.777 109 G HN 0.517 nan 8.290 nan 0.000 0.539 110 D N 1.068 121.432 120.400 -0.060 0.000 2.144 110 D HA -0.008 4.632 4.640 -0.001 0.000 0.199 110 D C 2.759 178.972 176.300 -0.145 0.000 0.984 110 D CA 1.150 55.088 54.000 -0.104 0.000 0.834 110 D CB -0.372 40.346 40.800 -0.136 0.000 0.955 110 D HN 0.308 nan 8.370 nan 0.000 0.465 111 A N 0.639 123.393 122.820 -0.111 0.000 1.930 111 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 111 A C 2.098 179.663 177.584 -0.032 0.000 1.175 111 A CA 1.206 53.221 52.037 -0.038 0.000 0.627 111 A CB -0.470 18.584 19.000 0.090 0.000 0.815 111 A HN 0.199 nan 8.150 nan 0.000 0.443 112 Q N -0.893 118.847 119.800 -0.100 0.000 2.123 112 Q HA -0.180 4.159 4.340 -0.001 0.000 0.199 112 Q C 2.081 177.960 176.000 -0.201 0.000 0.966 112 Q CA 1.413 57.104 55.803 -0.187 0.000 0.845 112 Q CB -0.151 28.421 28.738 -0.277 0.000 0.907 112 Q HN 0.864 nan 8.270 nan 0.000 0.439 113 E N 0.373 120.435 120.200 -0.230 0.000 2.110 113 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 113 E C 2.133 178.324 176.600 -0.681 0.000 0.988 113 E CA 1.213 57.369 56.400 -0.406 0.000 0.804 113 E CB -0.115 29.381 29.700 -0.340 0.000 0.745 113 E HN 0.396 nan 8.360 nan 0.000 0.458 114 c N 0.854 119.253 118.600 -0.334 0.000 2.453 114 c HA -0.103 4.467 4.570 -0.001 0.000 0.277 114 c C 2.655 176.793 174.090 0.081 0.000 1.262 114 c CA 1.486 57.804 56.329 -0.019 0.000 1.718 114 c CB -0.856 41.840 42.510 0.309 0.000 2.031 114 c HN 0.589 nan 8.230 nan 0.000 0.480 115 E N 0.970 121.165 120.200 -0.008 0.000 2.085 115 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 115 E C 1.958 178.569 176.600 0.018 0.000 0.994 115 E CA 2.016 58.389 56.400 -0.044 0.000 0.801 115 E CB -0.458 29.175 29.700 -0.111 0.000 0.743 115 E HN 0.780 nan 8.360 nan 0.000 0.453 116 E N -1.259 118.886 120.200 -0.092 0.000 2.418 116 E HA -0.146 4.204 4.350 -0.001 0.000 0.197 116 E C 1.300 177.901 176.600 0.001 0.000 1.026 116 E CA 0.415 56.769 56.400 -0.076 0.000 0.862 116 E CB -0.114 29.495 29.700 -0.152 0.000 0.799 116 E HN 0.407 nan 8.360 nan 0.000 0.518 117 Y N -0.390 119.936 120.300 0.043 0.000 2.421 117 Y HA -0.063 4.486 4.550 -0.001 0.000 0.292 117 Y C 0.616 176.425 175.900 -0.151 0.000 1.136 117 Y CA 0.333 58.389 58.100 -0.074 0.000 1.255 117 Y CB -0.309 38.052 38.460 -0.164 0.000 0.991 117 Y HN -0.081 nan 8.280 nan 0.000 0.552 118 F N 0.764 120.763 119.950 0.082 0.000 2.389 118 F HA 0.241 4.768 4.527 -0.001 0.000 0.337 118 F C 0.789 176.615 175.800 0.044 0.000 1.112 118 F CA -1.002 57.015 58.000 0.027 0.000 1.192 118 F CB 0.536 39.470 39.000 -0.109 0.000 1.185 118 F HN -0.296 nan 8.300 nan 0.000 0.552 119 K N 0.764 121.312 120.400 0.246 0.000 2.319 119 K HA 0.345 4.664 4.320 -0.001 0.000 0.265 119 K C 0.982 177.675 176.600 0.155 0.000 1.000 119 K CA 0.511 56.898 56.287 0.166 0.000 0.943 119 K CB 0.253 32.846 32.500 0.155 0.000 0.950 119 K HN 0.904 nan 8.250 nan 0.000 0.485 120 G N 1.062 109.921 108.800 0.099 0.000 2.166 120 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.260 120 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.260 120 G C 0.639 175.571 174.900 0.054 0.000 0.986 120 G CA 1.201 46.344 45.100 0.072 0.000 0.683 120 G HN 1.089 nan 8.290 nan 0.000 0.527 121 S N -2.560 113.181 115.700 0.068 0.000 2.632 121 S HA -0.382 4.087 4.470 -0.001 0.000 0.259 121 S C 0.779 175.378 174.600 -0.002 0.000 1.315 121 S CA 2.911 61.136 58.200 0.043 0.000 1.535 121 S CB -1.122 62.081 63.200 0.006 0.000 1.985 121 S HN 1.868 nan 8.310 nan 0.000 0.699 122 K N 2.632 123.014 120.400 -0.031 0.000 2.227 122 K HA 0.522 4.841 4.320 -0.001 0.000 0.280 122 K C 0.304 176.708 176.600 -0.326 0.000 1.041 122 K CA 0.128 56.330 56.287 -0.143 0.000 0.905 122 K CB 1.119 33.558 32.500 -0.101 0.000 1.068 122 K HN 0.499 nan 8.250 nan 0.000 0.470 123 S N 3.399 118.713 115.700 -0.643 0.000 2.713 123 S HA 0.447 4.916 4.470 -0.001 0.000 0.283 123 S C -1.734 172.242 174.600 -1.041 0.000 1.161 123 S CA -1.271 56.080 58.200 -1.415 0.000 0.999 123 S CB 1.322 63.342 63.200 -1.967 0.000 1.039 123 S HN 0.610 nan 8.310 nan 0.000 0.548 124 P HA 0.124 nan 4.420 nan 0.000 0.242 124 P C -0.038 177.117 177.300 -0.242 0.000 1.197 124 P CA 0.539 63.311 63.100 -0.547 0.000 0.765 124 P CB -0.487 30.858 31.700 -0.593 0.000 0.936 125 F N -1.775 117.959 119.950 -0.360 0.000 2.749 125 F HA 0.424 4.950 4.527 -0.001 0.000 0.380 125 F C 1.392 177.093 175.800 -0.166 0.000 1.365 125 F CA -0.815 57.059 58.000 -0.211 0.000 1.186 125 F CB -1.212 37.676 39.000 -0.186 0.000 1.080 125 F HN -0.269 nan 8.300 nan 0.000 0.513 126 S N 0.587 116.104 115.700 -0.306 0.000 2.387 126 S HA -0.241 4.228 4.470 -0.001 0.000 0.230 126 S C 2.166 176.728 174.600 -0.064 0.000 1.035 126 S CA 1.187 59.253 58.200 -0.224 0.000 1.014 126 S CB -0.700 62.376 63.200 -0.206 0.000 0.836 126 S HN 0.577 nan 8.310 nan 0.000 0.466 127 A N 1.926 124.732 122.820 -0.024 0.000 1.933 127 A HA 0.120 4.439 4.320 -0.001 0.000 0.218 127 A C 2.346 179.957 177.584 0.045 0.000 1.175 127 A CA 1.465 53.508 52.037 0.011 0.000 0.628 127 A CB -0.792 18.213 19.000 0.009 0.000 0.814 127 A HN 0.559 nan 8.150 nan 0.000 0.444 128 L N -0.504 120.767 121.223 0.079 0.000 2.072 128 L HA -0.158 4.181 4.340 -0.001 0.000 0.205 128 L C 2.314 179.280 176.870 0.160 0.000 1.079 128 L CA 1.067 55.966 54.840 0.098 0.000 0.752 128 L CB -0.613 41.496 42.059 0.083 0.000 0.906 128 L HN 0.359 nan 8.230 nan 0.000 0.436 129 N N 0.453 119.275 118.700 0.203 0.000 2.120 129 N HA -0.140 4.600 4.740 -0.001 0.000 0.188 129 N C 1.902 177.512 175.510 0.167 0.000 1.024 129 N CA 1.379 54.570 53.050 0.236 0.000 0.852 129 N CB -0.188 38.385 38.487 0.143 0.000 1.003 129 N HN 0.317 nan 8.380 nan 0.000 0.424 130 I N 1.091 121.724 120.570 0.105 0.000 2.226 130 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 130 I C 2.319 178.515 176.117 0.132 0.000 1.100 130 I CA 0.892 62.265 61.300 0.122 0.000 1.374 130 I CB -0.250 37.791 38.000 0.068 0.000 1.057 130 I HN 0.053 nan 8.210 nan 0.000 0.413 131 A N 0.412 123.288 122.820 0.094 0.000 1.877 131 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 131 A C 2.437 180.068 177.584 0.078 0.000 1.186 131 A CA 1.751 53.828 52.037 0.066 0.000 0.620 131 A CB -0.986 18.043 19.000 0.048 0.000 0.822 131 A HN 0.226 nan 8.150 nan 0.000 0.443 132 V N -0.163 119.828 119.914 0.130 0.000 2.343 132 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 132 V C 2.514 178.679 176.094 0.119 0.000 1.051 132 V CA 2.614 65.000 62.300 0.143 0.000 1.036 132 V CB -1.035 30.938 31.823 0.250 0.000 0.654 132 V HN 0.886 nan 8.190 nan 0.000 0.451 133 H N 0.793 119.894 119.070 0.051 0.000 2.293 133 H HA -0.163 4.392 4.556 -0.001 0.000 0.300 133 H C 2.243 177.581 175.328 0.016 0.000 1.082 133 H CA 2.382 58.444 56.048 0.023 0.000 1.308 133 H CB -0.162 29.608 29.762 0.015 0.000 1.375 133 H HN 0.523 nan 8.280 nan 0.000 0.495 134 E N 0.083 120.150 120.200 -0.221 0.000 2.051 134 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 134 E C 2.508 179.015 176.600 -0.154 0.000 0.991 134 E CA 1.228 57.472 56.400 -0.259 0.000 0.799 134 E CB -0.078 29.566 29.700 -0.093 0.000 0.748 134 E HN 0.460 nan 8.360 nan 0.000 0.449 135 L N 0.767 121.946 121.223 -0.072 0.000 2.093 135 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 135 L C 2.552 179.394 176.870 -0.047 0.000 1.085 135 L CA 0.743 55.557 54.840 -0.043 0.000 0.755 135 L CB -0.241 41.811 42.059 -0.011 0.000 0.904 135 L HN 0.052 nan 8.230 nan 0.000 0.435 136 S N -0.369 115.302 115.700 -0.049 0.000 2.368 136 S HA -0.177 4.292 4.470 -0.001 0.000 0.225 136 S C 1.502 176.064 174.600 -0.063 0.000 1.030 136 S CA 1.342 59.520 58.200 -0.037 0.000 0.999 136 S CB -0.235 62.960 63.200 -0.009 0.000 0.844 136 S HN 0.438 nan 8.310 nan 0.000 0.459 137 D N 0.912 121.234 120.400 -0.130 0.000 2.178 137 D HA -0.022 4.618 4.640 -0.001 0.000 0.202 137 D C 1.959 178.216 176.300 -0.071 0.000 0.974 137 D CA 0.527 54.458 54.000 -0.115 0.000 0.841 137 D CB -0.389 40.293 40.800 -0.197 0.000 0.953 137 D HN 0.182 nan 8.370 nan 0.000 0.478 138 V N 0.827 120.700 119.914 -0.069 0.000 2.358 138 V HA -0.137 3.982 4.120 -0.001 0.000 0.246 138 V C 2.512 178.591 176.094 -0.025 0.000 1.047 138 V CA 1.999 64.276 62.300 -0.038 0.000 1.035 138 V CB -0.877 30.925 31.823 -0.036 0.000 0.658 138 V HN 0.245 nan 8.190 nan 0.000 0.452 139 G N -0.199 108.585 108.800 -0.026 0.000 2.418 139 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 139 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 139 G C 1.724 176.617 174.900 -0.012 0.000 1.158 139 G CA 0.730 45.821 45.100 -0.015 0.000 0.771 139 G HN 0.442 nan 8.290 nan 0.000 0.545 140 R N 0.552 121.042 120.500 -0.017 0.000 2.091 140 R HA 0.007 4.346 4.340 -0.001 0.000 0.238 140 R C 2.997 179.289 176.300 -0.013 0.000 1.136 140 R CA 1.269 57.360 56.100 -0.014 0.000 0.959 140 R CB -0.380 29.910 30.300 -0.017 0.000 0.856 140 R HN 0.351 nan 8.270 nan 0.000 0.437 141 A N 1.068 123.879 122.820 -0.014 0.000 1.930 141 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 141 A C 2.153 179.735 177.584 -0.004 0.000 1.175 141 A CA 1.081 53.113 52.037 -0.009 0.000 0.627 141 A CB -0.418 18.578 19.000 -0.006 0.000 0.815 141 A HN 0.177 nan 8.150 nan 0.000 0.443 142 I N -0.467 120.101 120.570 -0.003 0.000 2.226 142 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 142 I C 2.334 178.450 176.117 -0.001 0.000 1.100 142 I CA 1.103 62.404 61.300 0.001 0.000 1.374 142 I CB -0.335 37.666 38.000 0.001 0.000 1.057 142 I HN 0.146 nan 8.210 nan 0.000 0.413 143 V N 0.869 120.781 119.914 -0.003 0.000 2.332 143 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 143 V C 2.580 178.668 176.094 -0.009 0.000 1.055 143 V CA 1.611 63.908 62.300 -0.004 0.000 1.038 143 V CB -0.788 31.032 31.823 -0.004 0.000 0.651 143 V HN 0.377 nan 8.190 nan 0.000 0.450 144 R N 0.506 120.998 120.500 -0.012 0.000 2.170 144 R HA -0.151 4.188 4.340 -0.001 0.000 0.242 144 R C 1.997 178.290 176.300 -0.012 0.000 1.145 144 R CA 1.134 57.225 56.100 -0.016 0.000 0.984 144 R CB -1.132 29.159 30.300 -0.015 0.000 0.869 144 R HN 0.601 nan 8.270 nan 0.000 0.455 145 N N 0.819 119.515 118.700 -0.007 0.000 2.223 145 N HA -0.105 4.634 4.740 -0.001 0.000 0.185 145 N C 1.728 177.235 175.510 -0.004 0.000 1.016 145 N CA 0.902 53.950 53.050 -0.004 0.000 0.863 145 N CB -0.041 38.447 38.487 0.000 0.000 0.983 145 N HN 0.253 nan 8.380 nan 0.000 0.429 146 L N 0.670 121.891 121.223 -0.004 0.000 2.552 146 L HA 0.106 4.446 4.340 -0.001 0.000 0.227 146 L C 0.974 177.840 176.870 -0.008 0.000 1.146 146 L CA 0.186 55.024 54.840 -0.003 0.000 0.858 146 L CB -0.130 41.930 42.059 0.001 0.000 0.969 146 L HN 0.003 nan 8.230 nan 0.000 0.451 147 L N 0.000 121.215 121.223 -0.014 0.000 2.949 147 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 147 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 147 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502