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 2rao_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNI KTAWEKIGSH GGEYGAEAVE RMFLGFPTTK TYFPHFDFTH DATA SEQUENCE GSEQIKAHGK KVSEALTKAV GHLDDLPGAL STLSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA NHHPSEFTPA VHASLDKFLA NVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 2 L N 3.629 124.860 121.223 0.013 0.000 2.367 2 L HA 0.550 4.890 4.340 0.000 0.000 0.275 2 L C 1.029 177.901 176.870 0.005 0.000 1.129 2 L CA 0.096 54.947 54.840 0.018 0.000 0.839 2 L CB 1.510 43.588 42.059 0.033 0.000 1.133 2 L HN 0.898 nan 8.230 nan 0.000 0.453 3 S N 2.532 118.233 115.700 0.001 0.000 2.632 3 S HA 0.313 4.783 4.470 0.000 0.000 0.267 3 S C -1.865 172.730 174.600 -0.009 0.000 1.276 3 S CA -1.138 57.059 58.200 -0.005 0.000 0.998 3 S CB 1.307 64.503 63.200 -0.006 0.000 0.953 3 S HN 0.398 nan 8.310 nan 0.000 0.547 4 P HA -0.066 nan 4.420 nan 0.000 0.215 4 P C 1.610 178.900 177.300 -0.016 0.000 1.153 4 P CA 1.992 65.083 63.100 -0.014 0.000 0.853 4 P CB -0.250 31.443 31.700 -0.013 0.000 0.788 5 A N -0.063 122.749 122.820 -0.014 0.000 1.883 5 A HA -0.245 4.075 4.320 0.000 0.000 0.217 5 A C 2.047 179.621 177.584 -0.017 0.000 1.186 5 A CA 2.128 54.156 52.037 -0.015 0.000 0.624 5 A CB -1.475 17.517 19.000 -0.013 0.000 0.822 5 A HN 0.107 nan 8.150 nan 0.000 0.444 6 D N -0.049 120.343 120.400 -0.014 0.000 2.116 6 D HA -0.169 4.471 4.640 0.000 0.000 0.193 6 D C 1.914 178.194 176.300 -0.033 0.000 0.998 6 D CA 1.650 55.643 54.000 -0.012 0.000 0.836 6 D CB -0.341 40.462 40.800 0.005 0.000 0.951 6 D HN 0.527 nan 8.370 nan 0.000 0.449 7 K N 0.105 120.484 120.400 -0.036 0.000 2.044 7 K HA -0.119 4.201 4.320 0.000 0.000 0.210 7 K C 2.239 178.799 176.600 -0.066 0.000 1.049 7 K CA 1.509 57.760 56.287 -0.060 0.000 0.927 7 K CB -0.313 32.160 32.500 -0.045 0.000 0.713 7 K HN 0.086 nan 8.250 nan 0.000 0.443 8 T N 1.410 115.939 114.554 -0.042 0.000 2.746 8 T HA -0.094 4.256 4.350 0.000 0.000 0.267 8 T C 1.563 176.245 174.700 -0.029 0.000 1.039 8 T CA 1.363 63.443 62.100 -0.033 0.000 1.142 8 T CB -0.277 68.578 68.868 -0.022 0.000 0.866 8 T HN 0.201 nan 8.240 nan 0.000 0.444 9 N N 1.111 119.795 118.700 -0.027 0.000 2.166 9 N HA 0.017 4.757 4.740 0.000 0.000 0.186 9 N C 1.828 177.329 175.510 -0.016 0.000 1.019 9 N CA 0.910 53.950 53.050 -0.016 0.000 0.856 9 N CB -0.409 38.069 38.487 -0.015 0.000 0.993 9 N HN 0.399 nan 8.380 nan 0.000 0.426 10 I N 1.126 121.657 120.570 -0.065 0.000 2.233 10 I HA -0.196 3.975 4.170 0.000 0.000 0.243 10 I C 2.217 178.293 176.117 -0.068 0.000 1.093 10 I CA 1.043 62.263 61.300 -0.132 0.000 1.380 10 I CB -0.086 37.687 38.000 -0.377 0.000 1.067 10 I HN 0.032 nan 8.210 nan 0.000 0.413 11 K N 0.190 120.543 120.400 -0.079 0.000 2.026 11 K HA -0.150 4.170 4.320 0.000 0.000 0.208 11 K C 2.174 178.800 176.600 0.043 0.000 1.048 11 K CA 2.013 58.285 56.287 -0.025 0.000 0.929 11 K CB -0.364 32.108 32.500 -0.045 0.000 0.713 11 K HN 0.298 nan 8.250 nan 0.000 0.439 12 T N 1.085 115.652 114.554 0.021 0.000 2.652 12 T HA -0.189 4.161 4.350 0.000 0.000 0.267 12 T C 1.966 176.690 174.700 0.041 0.000 1.039 12 T CA 1.613 63.728 62.100 0.026 0.000 1.153 12 T CB -0.292 68.582 68.868 0.010 0.000 0.863 12 T HN 0.352 nan 8.240 nan 0.000 0.428 13 A N 0.661 123.517 122.820 0.061 0.000 1.933 13 A HA -0.092 4.228 4.320 0.000 0.000 0.218 13 A C 2.188 179.813 177.584 0.069 0.000 1.175 13 A CA 1.050 53.125 52.037 0.063 0.000 0.628 13 A CB -1.023 18.042 19.000 0.108 0.000 0.814 13 A HN 0.707 nan 8.150 nan 0.000 0.444 14 W N 0.534 121.795 121.300 -0.067 0.000 2.374 14 W HA -0.147 4.513 4.660 -0.001 0.000 0.288 14 W C 1.934 178.425 176.519 -0.046 0.000 1.218 14 W CA 1.745 59.059 57.345 -0.053 0.000 1.245 14 W CB -0.089 29.325 29.460 -0.078 0.000 1.126 14 W HN 0.569 nan 8.180 nan 0.000 0.545 15 E N 0.194 120.440 120.200 0.077 0.000 2.085 15 E HA -0.242 4.108 4.350 0.000 0.000 0.194 15 E C 2.126 178.681 176.600 -0.076 0.000 0.994 15 E CA 1.552 57.955 56.400 0.004 0.000 0.801 15 E CB 0.027 29.736 29.700 0.015 0.000 0.743 15 E HN -0.021 nan 8.360 nan 0.000 0.453 16 K N -0.023 120.313 120.400 -0.107 0.000 2.288 16 K HA -0.082 4.238 4.320 0.000 0.000 0.201 16 K C 1.888 178.337 176.600 -0.250 0.000 1.048 16 K CA 0.499 56.699 56.287 -0.145 0.000 0.956 16 K CB -0.043 32.370 32.500 -0.144 0.000 0.746 16 K HN 0.170 nan 8.250 nan 0.000 0.461 17 I N 0.895 121.250 120.570 -0.358 0.000 2.493 17 I HA -0.158 4.012 4.170 0.000 0.000 0.254 17 I C 1.603 177.589 176.117 -0.218 0.000 1.160 17 I CA 1.215 62.313 61.300 -0.335 0.000 1.445 17 I CB -0.874 36.757 38.000 -0.615 0.000 1.086 17 I HN 0.378 nan 8.210 nan 0.000 0.433 18 G N 0.349 109.001 108.800 -0.247 0.000 2.611 18 G HA2 -0.392 3.568 3.960 0.000 0.000 0.301 18 G HA3 -0.392 3.568 3.960 0.000 0.000 0.301 18 G C 0.912 175.602 174.900 -0.349 0.000 1.233 18 G CA 0.803 45.747 45.100 -0.260 0.000 0.993 18 G HN 0.533 nan 8.290 nan 0.000 0.553 19 S N -0.046 115.333 115.700 -0.534 0.000 2.605 19 S HA 0.212 4.682 4.470 0.000 0.000 0.217 19 S C 1.216 175.513 174.600 -0.505 0.000 0.958 19 S CA 0.963 58.896 58.200 -0.444 0.000 0.919 19 S CB -0.134 62.870 63.200 -0.327 0.000 0.780 19 S HN 0.746 nan 8.310 nan 0.000 0.507 20 H N 0.778 119.663 119.070 -0.309 0.000 2.539 20 H HA 0.294 4.850 4.556 -0.000 0.000 0.269 20 H C 2.141 177.012 175.328 -0.762 0.000 0.980 20 H CA 0.301 56.001 56.048 -0.579 0.000 1.152 20 H CB -0.611 28.671 29.762 -0.800 0.000 1.407 20 H HN 0.518 nan 8.280 nan 0.000 0.564 21 G N 1.637 110.214 108.800 -0.372 0.000 2.649 21 G HA2 -0.365 3.595 3.960 0.000 0.000 0.220 21 G HA3 -0.365 3.595 3.960 0.000 0.000 0.220 21 G C 2.008 176.834 174.900 -0.123 0.000 1.189 21 G CA 1.236 46.222 45.100 -0.189 0.000 0.777 21 G HN 0.501 nan 8.290 nan 0.000 0.602 22 G N 0.682 109.417 108.800 -0.109 0.000 2.513 22 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 22 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 22 G C 1.700 176.554 174.900 -0.077 0.000 1.160 22 G CA 1.512 46.575 45.100 -0.061 0.000 0.767 22 G HN 0.519 nan 8.290 nan 0.000 0.571 23 E N -0.296 119.799 120.200 -0.175 0.000 2.106 23 E HA -0.046 4.304 4.350 0.000 0.000 0.192 23 E C 2.216 178.780 176.600 -0.061 0.000 0.984 23 E CA 0.876 57.182 56.400 -0.156 0.000 0.806 23 E CB -0.255 29.306 29.700 -0.230 0.000 0.750 23 E HN 0.583 nan 8.360 nan 0.000 0.458 24 Y N 0.255 120.504 120.300 -0.085 0.000 2.263 24 Y HA 0.049 4.599 4.550 0.001 0.000 0.292 24 Y C 2.459 178.349 175.900 -0.016 0.000 1.130 24 Y CA 0.824 58.875 58.100 -0.083 0.000 1.179 24 Y CB -1.273 37.138 38.460 -0.080 0.000 0.998 24 Y HN 0.089 nan 8.280 nan 0.000 0.532 25 G N 0.176 109.067 108.800 0.152 0.000 2.529 25 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 25 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 25 G C 1.999 176.938 174.900 0.064 0.000 1.177 25 G CA 1.760 46.919 45.100 0.098 0.000 0.773 25 G HN 0.482 nan 8.290 nan 0.000 0.573 26 A N 0.436 123.288 122.820 0.054 0.000 1.902 26 A HA -0.041 4.279 4.320 0.000 0.000 0.217 26 A C 2.201 179.818 177.584 0.055 0.000 1.181 26 A CA 2.093 54.161 52.037 0.052 0.000 0.623 26 A CB -0.524 18.497 19.000 0.036 0.000 0.818 26 A HN 0.515 nan 8.150 nan 0.000 0.443 27 E N -0.181 120.066 120.200 0.078 0.000 2.077 27 E HA -0.129 4.221 4.350 0.000 0.000 0.193 27 E C 2.138 178.766 176.600 0.047 0.000 0.989 27 E CA 1.016 57.468 56.400 0.088 0.000 0.800 27 E CB -0.254 29.530 29.700 0.139 0.000 0.746 27 E HN 0.536 nan 8.360 nan 0.000 0.452 28 A N 0.480 123.323 122.820 0.040 0.000 1.902 28 A HA -0.142 4.179 4.320 0.000 0.000 0.217 28 A C 2.399 179.943 177.584 -0.066 0.000 1.181 28 A CA 1.431 53.468 52.037 -0.001 0.000 0.623 28 A CB -0.660 18.353 19.000 0.021 0.000 0.818 28 A HN 0.234 nan 8.150 nan 0.000 0.443 29 V N -0.126 119.727 119.914 -0.102 0.000 2.343 29 V HA -0.265 3.855 4.120 0.000 0.000 0.247 29 V C 2.522 178.360 176.094 -0.427 0.000 1.051 29 V CA 2.334 64.444 62.300 -0.316 0.000 1.036 29 V CB -0.639 31.046 31.823 -0.230 0.000 0.654 29 V HN 0.769 nan 8.190 nan 0.000 0.451 30 E N 0.059 120.179 120.200 -0.132 0.000 2.051 30 E HA -0.252 4.098 4.350 0.000 0.000 0.192 30 E C 2.461 179.078 176.600 0.029 0.000 0.991 30 E CA 1.360 57.775 56.400 0.024 0.000 0.799 30 E CB -0.059 29.716 29.700 0.126 0.000 0.748 30 E HN 0.505 nan 8.360 nan 0.000 0.449 31 R N 0.001 120.505 120.500 0.007 0.000 2.105 31 R HA -0.163 4.177 4.340 0.000 0.000 0.239 31 R C 2.527 178.867 176.300 0.067 0.000 1.135 31 R CA 1.756 57.871 56.100 0.024 0.000 0.967 31 R CB -0.347 29.959 30.300 0.009 0.000 0.861 31 R HN 0.350 nan 8.270 nan 0.000 0.442 32 M N 0.018 119.632 119.600 0.023 0.000 2.059 32 M HA -0.191 4.290 4.480 0.000 0.000 0.259 32 M C 1.460 177.879 176.300 0.199 0.000 1.072 32 M CA 1.823 57.196 55.300 0.120 0.000 1.117 32 M CB -0.089 32.469 32.600 -0.069 0.000 1.320 32 M HN 0.021 nan 8.290 nan 0.000 0.408 33 F N 0.732 120.729 119.950 0.079 0.000 2.161 33 F HA -0.191 4.335 4.527 -0.002 0.000 0.300 33 F C 2.142 177.923 175.800 -0.032 0.000 1.089 33 F CA 1.272 59.271 58.000 -0.001 0.000 1.282 33 F CB -1.203 37.785 39.000 -0.020 0.000 1.010 33 F HN 0.199 nan 8.300 nan 0.000 0.485 34 L N -1.211 120.112 121.223 0.167 0.000 2.127 34 L HA 0.014 4.354 4.340 0.000 0.000 0.203 34 L C 2.628 179.468 176.870 -0.050 0.000 1.080 34 L CA 1.256 56.123 54.840 0.046 0.000 0.768 34 L CB -1.033 41.047 42.059 0.034 0.000 0.924 34 L HN 0.160 nan 8.230 nan 0.000 0.444 35 G N -1.063 107.671 108.800 -0.111 0.000 2.623 35 G HA2 -0.066 3.894 3.960 0.000 0.000 0.214 35 G HA3 -0.066 3.894 3.960 0.000 0.000 0.214 35 G C 0.241 174.686 174.900 -0.759 0.000 1.138 35 G CA 0.084 44.909 45.100 -0.458 0.000 0.794 35 G HN 0.244 nan 8.290 nan 0.000 0.535 36 F N -0.378 119.612 119.950 0.065 0.000 2.794 36 F HA 0.352 4.888 4.527 0.014 0.000 0.353 36 F C -2.009 173.837 175.800 0.077 0.000 1.371 36 F CA -2.011 56.031 58.000 0.069 0.000 1.173 36 F CB 2.033 41.082 39.000 0.082 0.000 1.693 36 F HN -0.130 nan 8.300 nan 0.000 0.606 37 P HA -0.178 nan 4.420 nan 0.000 0.218 37 P C 1.780 179.117 177.300 0.061 0.000 1.146 37 P CA 1.819 64.948 63.100 0.048 0.000 0.813 37 P CB -0.065 31.628 31.700 -0.012 0.000 0.778 38 T N -3.926 110.701 114.554 0.121 0.000 2.929 38 T HA -0.160 4.190 4.350 0.000 0.000 0.271 38 T C 1.698 176.513 174.700 0.192 0.000 1.085 38 T CA 1.793 63.964 62.100 0.117 0.000 1.125 38 T CB -1.752 67.190 68.868 0.124 0.000 0.874 38 T HN 0.247 nan 8.240 nan 0.000 0.494 39 T N 0.695 115.414 114.554 0.275 0.000 2.881 39 T HA -0.037 4.313 4.350 0.000 0.000 0.270 39 T C 1.775 176.763 174.700 0.479 0.000 1.068 39 T CA 0.742 63.097 62.100 0.425 0.000 1.131 39 T CB -0.505 68.611 68.868 0.415 0.000 0.871 39 T HN 0.493 nan 8.240 nan 0.000 0.479 40 K N 0.714 121.208 120.400 0.157 0.000 2.360 40 K HA -0.024 4.296 4.320 0.000 0.000 0.201 40 K C 2.273 178.947 176.600 0.123 0.000 1.046 40 K CA 1.243 57.456 56.287 -0.124 0.000 0.945 40 K CB -0.502 31.529 32.500 -0.781 0.000 0.750 40 K HN 0.325 nan 8.250 nan 0.000 0.464 41 T N 0.676 115.280 114.554 0.083 0.000 2.897 41 T HA -0.136 4.214 4.350 0.000 0.000 0.271 41 T C 1.034 175.668 174.700 -0.110 0.000 1.084 41 T CA 1.203 63.276 62.100 -0.045 0.000 1.123 41 T CB -0.200 68.574 68.868 -0.156 0.000 0.865 41 T HN 0.276 nan 8.240 nan 0.000 0.496 42 Y N -0.792 119.557 120.300 0.082 0.000 2.511 42 Y HA 0.291 4.840 4.550 -0.002 0.000 0.279 42 Y C 0.332 176.023 175.900 -0.347 0.000 1.157 42 Y CA -0.117 57.901 58.100 -0.136 0.000 1.300 42 Y CB 0.118 38.429 38.460 -0.249 0.000 1.052 42 Y HN 0.172 nan 8.280 nan 0.000 0.529 43 F N 0.747 120.705 119.950 0.013 0.000 2.542 43 F HA 0.326 4.851 4.527 -0.003 0.000 0.323 43 F C -1.872 173.884 175.800 -0.073 0.000 1.411 43 F CA -2.023 55.829 58.000 -0.247 0.000 1.124 43 F CB 0.887 39.436 39.000 -0.751 0.000 1.331 43 F HN -0.127 nan 8.300 nan 0.000 0.560 44 P HA -0.175 nan 4.420 nan 0.000 0.226 44 P C 1.010 178.439 177.300 0.215 0.000 1.153 44 P CA 1.439 64.665 63.100 0.210 0.000 0.777 44 P CB -0.104 31.685 31.700 0.148 0.000 0.794 45 H N -3.012 116.131 119.070 0.121 0.000 2.526 45 H HA 0.205 4.761 4.556 -0.000 0.000 0.274 45 H C 0.033 175.448 175.328 0.145 0.000 0.999 45 H CA -0.742 55.378 56.048 0.120 0.000 1.157 45 H CB -0.819 29.019 29.762 0.125 0.000 1.407 45 H HN -0.032 nan 8.280 nan 0.000 0.568 46 F N 2.610 122.184 119.950 -0.626 0.000 2.389 46 F HA 0.178 4.707 4.527 0.003 0.000 0.337 46 F C 0.537 175.827 175.800 -0.849 0.000 1.112 46 F CA -1.191 56.307 58.000 -0.836 0.000 1.192 46 F CB 1.083 39.369 39.000 -1.190 0.000 1.185 46 F HN 0.097 nan 8.300 nan 0.000 0.552 47 D N 2.014 122.107 120.400 -0.513 0.000 2.295 47 D HA 0.150 4.790 4.640 0.000 0.000 0.248 47 D C -0.172 175.885 176.300 -0.405 0.000 1.154 47 D CA 0.027 53.809 54.000 -0.362 0.000 0.857 47 D CB 0.191 40.869 40.800 -0.202 0.000 1.117 47 D HN 0.254 nan 8.370 nan 0.000 0.468 48 F N 1.506 121.455 119.950 -0.001 0.000 2.693 48 F HA 0.180 4.708 4.527 0.001 0.000 0.303 48 F C 1.218 177.052 175.800 0.056 0.000 1.097 48 F CA -0.314 57.702 58.000 0.025 0.000 1.330 48 F CB -0.151 38.823 39.000 -0.043 0.000 1.067 48 F HN 0.211 nan 8.300 nan 0.000 0.565 49 T N 0.488 115.128 114.554 0.143 0.000 2.871 49 T HA -0.158 4.192 4.350 0.000 0.000 0.296 49 T C 0.076 174.848 174.700 0.121 0.000 0.998 49 T CA 0.175 62.344 62.100 0.115 0.000 1.162 49 T CB -0.337 68.558 68.868 0.045 0.000 0.947 49 T HN 0.248 nan 8.240 nan 0.000 0.536 50 H N 2.156 121.274 119.070 0.079 0.000 3.167 50 H HA 0.220 4.776 4.556 -0.000 0.000 0.306 50 H C 1.433 176.788 175.328 0.045 0.000 0.965 50 H CA 1.202 57.292 56.048 0.070 0.000 1.408 50 H CB -0.347 29.448 29.762 0.054 0.000 1.406 50 H HN 0.882 nan 8.280 nan 0.000 0.576 51 G N 3.378 111.848 108.800 -0.550 0.000 2.155 51 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 51 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 51 G C 0.465 175.236 174.900 -0.215 0.000 0.983 51 G CA 0.715 45.529 45.100 -0.476 0.000 0.676 51 G HN 1.290 nan 8.290 nan 0.000 0.528 52 S N -0.500 115.118 115.700 -0.136 0.000 2.561 52 S HA 0.157 4.627 4.470 0.000 0.000 0.294 52 S C 1.202 175.723 174.600 -0.133 0.000 1.294 52 S CA 1.115 59.241 58.200 -0.124 0.000 1.055 52 S CB 0.900 64.020 63.200 -0.134 0.000 0.819 52 S HN 0.499 nan 8.310 nan 0.000 0.503 53 E N 1.623 121.744 120.200 -0.131 0.000 2.204 53 E HA -0.175 4.175 4.350 0.000 0.000 0.194 53 E C 2.114 178.625 176.600 -0.147 0.000 0.989 53 E CA 1.199 57.531 56.400 -0.114 0.000 0.824 53 E CB -0.084 29.562 29.700 -0.091 0.000 0.756 53 E HN 0.850 nan 8.360 nan 0.000 0.477 54 Q N 0.495 120.145 119.800 -0.250 0.000 2.020 54 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 54 Q C 2.099 177.867 176.000 -0.387 0.000 0.974 54 Q CA 1.113 56.657 55.803 -0.431 0.000 0.829 54 Q CB 0.066 28.343 28.738 -0.769 0.000 0.894 54 Q HN 0.279 nan 8.270 nan 0.000 0.433 55 I N 0.626 121.028 120.570 -0.280 0.000 2.226 55 I HA -0.308 3.862 4.170 0.000 0.000 0.245 55 I C 2.257 178.406 176.117 0.054 0.000 1.100 55 I CA 0.924 62.231 61.300 0.012 0.000 1.374 55 I CB -0.224 37.835 38.000 0.099 0.000 1.057 55 I HN 0.139 nan 8.210 nan 0.000 0.413 56 K N 0.914 121.303 120.400 -0.018 0.000 2.032 56 K HA -0.153 4.167 4.320 0.000 0.000 0.209 56 K C 2.233 178.841 176.600 0.014 0.000 1.048 56 K CA 1.735 58.017 56.287 -0.009 0.000 0.927 56 K CB -0.591 31.884 32.500 -0.041 0.000 0.712 56 K HN 0.329 nan 8.250 nan 0.000 0.441 57 A N 0.715 123.538 122.820 0.005 0.000 1.902 57 A HA -0.226 4.094 4.320 0.000 0.000 0.217 57 A C 2.119 179.768 177.584 0.108 0.000 1.181 57 A CA 2.029 54.087 52.037 0.036 0.000 0.623 57 A CB -0.807 18.202 19.000 0.014 0.000 0.818 57 A HN 0.422 nan 8.150 nan 0.000 0.443 58 H N -0.363 118.753 119.070 0.077 0.000 2.290 58 H HA -0.053 4.502 4.556 -0.001 0.000 0.298 58 H C 2.248 177.666 175.328 0.151 0.000 1.087 58 H CA 2.051 58.218 56.048 0.200 0.000 1.291 58 H CB -0.682 29.326 29.762 0.410 0.000 1.369 58 H HN 0.349 nan 8.280 nan 0.000 0.492 59 G N 0.317 109.165 108.800 0.080 0.000 2.469 59 G HA2 -0.362 3.598 3.960 0.000 0.000 0.219 59 G HA3 -0.362 3.598 3.960 0.000 0.000 0.219 59 G C 1.757 176.656 174.900 -0.001 0.000 1.150 59 G CA 1.014 46.124 45.100 0.017 0.000 0.763 59 G HN 0.411 nan 8.290 nan 0.000 0.561 60 K N 0.320 120.726 120.400 0.009 0.000 2.044 60 K HA -0.137 4.184 4.320 0.000 0.000 0.210 60 K C 2.615 179.224 176.600 0.016 0.000 1.049 60 K CA 1.703 57.997 56.287 0.012 0.000 0.927 60 K CB -0.126 32.382 32.500 0.014 0.000 0.713 60 K HN 0.251 nan 8.250 nan 0.000 0.443 61 K N -0.091 120.307 120.400 -0.004 0.000 2.097 61 K HA -0.099 4.221 4.320 0.000 0.000 0.205 61 K C 1.973 178.569 176.600 -0.005 0.000 1.050 61 K CA 1.281 57.570 56.287 0.004 0.000 0.938 61 K CB -0.024 32.483 32.500 0.013 0.000 0.718 61 K HN -0.035 nan 8.250 nan 0.000 0.442 62 V N 1.669 121.537 119.914 -0.076 0.000 2.295 62 V HA -0.280 3.840 4.120 0.000 0.000 0.246 62 V C 2.483 178.628 176.094 0.085 0.000 1.049 62 V CA 2.268 64.555 62.300 -0.021 0.000 1.024 62 V CB -0.674 31.105 31.823 -0.074 0.000 0.648 62 V HN 0.456 nan 8.190 nan 0.000 0.447 63 S N -0.272 115.494 115.700 0.109 0.000 2.402 63 S HA -0.227 4.243 4.470 0.000 0.000 0.229 63 S C 1.803 176.535 174.600 0.220 0.000 1.021 63 S CA 1.586 59.916 58.200 0.216 0.000 0.974 63 S CB -0.465 62.840 63.200 0.176 0.000 0.800 63 S HN 0.696 nan 8.310 nan 0.000 0.484 64 E N 1.692 121.972 120.200 0.134 0.000 2.077 64 E HA -0.043 4.307 4.350 0.000 0.000 0.193 64 E C 2.453 179.125 176.600 0.120 0.000 0.989 64 E CA 1.057 57.531 56.400 0.124 0.000 0.800 64 E CB -0.447 29.303 29.700 0.083 0.000 0.746 64 E HN 0.717 nan 8.360 nan 0.000 0.452 65 A N 1.021 123.901 122.820 0.101 0.000 1.908 65 A HA -0.175 4.145 4.320 0.000 0.000 0.218 65 A C 2.163 179.795 177.584 0.080 0.000 1.181 65 A CA 1.118 53.205 52.037 0.084 0.000 0.627 65 A CB -0.605 18.441 19.000 0.077 0.000 0.818 65 A HN 0.145 nan 8.150 nan 0.000 0.445 66 L N -0.857 120.431 121.223 0.108 0.000 2.093 66 L HA -0.138 4.202 4.340 0.000 0.000 0.208 66 L C 2.767 179.592 176.870 -0.075 0.000 1.085 66 L CA 1.652 56.529 54.840 0.062 0.000 0.755 66 L CB -0.926 41.226 42.059 0.155 0.000 0.904 66 L HN 0.349 nan 8.230 nan 0.000 0.435 67 T N -0.443 114.175 114.554 0.107 0.000 2.708 67 T HA -0.253 4.097 4.350 0.000 0.000 0.266 67 T C 1.890 176.607 174.700 0.029 0.000 1.037 67 T CA 1.614 63.775 62.100 0.102 0.000 1.146 67 T CB -0.129 68.942 68.868 0.339 0.000 0.865 67 T HN 0.259 nan 8.240 nan 0.000 0.435 68 K N 1.265 121.719 120.400 0.091 0.000 2.032 68 K HA -0.078 4.242 4.320 0.000 0.000 0.209 68 K C 2.520 179.242 176.600 0.203 0.000 1.048 68 K CA 1.334 57.707 56.287 0.143 0.000 0.927 68 K CB -0.409 32.150 32.500 0.099 0.000 0.712 68 K HN 0.263 nan 8.250 nan 0.000 0.441 69 A N 0.742 123.633 122.820 0.119 0.000 1.917 69 A HA -0.149 4.171 4.320 0.000 0.000 0.219 69 A C 2.269 179.923 177.584 0.117 0.000 1.182 69 A CA 1.914 54.046 52.037 0.157 0.000 0.633 69 A CB -0.812 18.294 19.000 0.176 0.000 0.819 69 A HN 0.206 nan 8.150 nan 0.000 0.448 70 V N -0.172 119.686 119.914 -0.094 0.000 2.407 70 V HA -0.188 3.932 4.120 0.000 0.000 0.248 70 V C 2.696 178.691 176.094 -0.166 0.000 1.055 70 V CA 1.908 64.011 62.300 -0.328 0.000 1.049 70 V CB -1.251 30.167 31.823 -0.676 0.000 0.662 70 V HN 0.648 nan 8.190 nan 0.000 0.455 71 G N -1.361 107.387 108.800 -0.086 0.000 2.509 71 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 71 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 71 G C 0.662 175.345 174.900 -0.362 0.000 1.124 71 G CA 0.456 45.450 45.100 -0.177 0.000 0.776 71 G HN 0.684 nan 8.290 nan 0.000 0.547 72 H N -0.849 118.208 119.070 -0.021 0.000 2.674 72 H HA 0.358 4.913 4.556 -0.000 0.000 0.235 72 H C 1.400 176.730 175.328 0.003 0.000 1.330 72 H CA -0.515 55.531 56.048 -0.004 0.000 1.052 72 H CB 0.391 30.159 29.762 0.010 0.000 1.954 72 H HN 0.082 nan 8.280 nan 0.000 0.566 73 L N -0.178 121.074 121.223 0.049 0.000 2.201 73 L HA -0.117 4.223 4.340 0.000 0.000 0.212 73 L C 1.048 177.942 176.870 0.040 0.000 1.105 73 L CA 1.144 56.013 54.840 0.047 0.000 0.775 73 L CB 0.116 42.168 42.059 -0.012 0.000 0.913 73 L HN 0.424 nan 8.230 nan 0.000 0.440 74 D N -0.846 119.572 120.400 0.029 0.000 2.355 74 D HA -0.056 4.584 4.640 0.000 0.000 0.218 74 D C 0.325 176.641 176.300 0.028 0.000 1.004 74 D CA 0.808 54.819 54.000 0.019 0.000 0.880 74 D CB 0.248 41.052 40.800 0.007 0.000 0.911 74 D HN 0.168 nan 8.370 nan 0.000 0.528 75 D N -0.038 120.395 120.400 0.056 0.000 3.220 75 D HA 0.103 4.743 4.640 0.000 0.000 0.309 75 D C 1.414 177.739 176.300 0.042 0.000 1.276 75 D CA -0.185 53.841 54.000 0.043 0.000 0.736 75 D CB -0.085 40.752 40.800 0.061 0.000 1.304 75 D HN -0.091 nan 8.370 nan 0.000 0.582 76 L N 0.482 121.719 121.223 0.022 0.000 2.013 76 L HA -0.066 4.274 4.340 0.000 0.000 0.212 76 L C -0.586 176.272 176.870 -0.021 0.000 1.073 76 L CA 1.449 56.294 54.840 0.008 0.000 0.753 76 L CB -1.359 40.696 42.059 -0.007 0.000 0.890 76 L HN 0.228 nan 8.230 nan 0.000 0.432 77 P HA -0.138 nan 4.420 nan 0.000 0.215 77 P C 1.624 178.979 177.300 0.092 0.000 1.153 77 P CA 1.745 64.758 63.100 -0.145 0.000 0.853 77 P CB -0.232 31.200 31.700 -0.447 0.000 0.788 78 G N 0.389 109.213 108.800 0.041 0.000 2.491 78 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 78 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 78 G C 1.669 176.570 174.900 0.002 0.000 1.180 78 G CA 1.172 46.302 45.100 0.049 0.000 0.774 78 G HN 0.353 nan 8.290 nan 0.000 0.562 79 A N -0.200 122.585 122.820 -0.059 0.000 2.014 79 A HA 0.318 4.638 4.320 0.000 0.000 0.218 79 A C 2.067 179.603 177.584 -0.080 0.000 1.163 79 A CA 0.871 52.792 52.037 -0.194 0.000 0.652 79 A CB -0.120 18.691 19.000 -0.315 0.000 0.808 79 A HN 0.366 nan 8.150 nan 0.000 0.449 80 L N 0.096 121.330 121.223 0.017 0.000 2.857 80 L HA 0.063 4.403 4.340 0.000 0.000 0.249 80 L C 2.131 179.074 176.870 0.120 0.000 1.172 80 L CA 0.598 55.475 54.840 0.061 0.000 0.980 80 L CB 0.099 42.194 42.059 0.060 0.000 1.299 80 L HN 0.451 nan 8.230 nan 0.000 0.535 81 S N -0.998 114.778 115.700 0.126 0.000 2.374 81 S HA -0.219 4.251 4.470 0.000 0.000 0.227 81 S C 1.869 176.459 174.600 -0.017 0.000 1.037 81 S CA 2.011 60.252 58.200 0.068 0.000 1.024 81 S CB -0.725 62.495 63.200 0.033 0.000 0.861 81 S HN 0.387 nan 8.310 nan 0.000 0.456 82 T N 2.970 117.526 114.554 0.003 0.000 2.788 82 T HA 0.098 4.448 4.350 0.000 0.000 0.268 82 T C 1.695 176.423 174.700 0.046 0.000 1.044 82 T CA 1.432 63.532 62.100 0.000 0.000 1.139 82 T CB -0.520 68.351 68.868 0.005 0.000 0.867 82 T HN 0.333 nan 8.240 nan 0.000 0.454 83 L N 0.723 122.008 121.223 0.103 0.000 2.217 83 L HA -0.011 4.329 4.340 0.000 0.000 0.211 83 L C 2.801 179.853 176.870 0.305 0.000 1.107 83 L CA 0.672 55.641 54.840 0.216 0.000 0.783 83 L CB -0.453 41.746 42.059 0.234 0.000 0.919 83 L HN 0.270 nan 8.230 nan 0.000 0.442 84 S N -0.241 115.570 115.700 0.185 0.000 2.357 84 S HA -0.176 4.294 4.470 0.000 0.000 0.221 84 S C 1.649 176.345 174.600 0.160 0.000 1.031 84 S CA 1.174 59.477 58.200 0.172 0.000 0.982 84 S CB -0.116 63.160 63.200 0.127 0.000 0.853 84 S HN 0.384 nan 8.310 nan 0.000 0.458 85 D N 1.240 121.677 120.400 0.062 0.000 2.133 85 D HA -0.129 4.512 4.640 0.000 0.000 0.195 85 D C 1.925 178.275 176.300 0.084 0.000 0.997 85 D CA 1.182 55.206 54.000 0.041 0.000 0.840 85 D CB -0.511 40.205 40.800 -0.140 0.000 0.947 85 D HN 0.360 nan 8.370 nan 0.000 0.452 86 L N 0.473 121.720 121.223 0.040 0.000 2.017 86 L HA -0.167 4.173 4.340 0.000 0.000 0.208 86 L C 2.006 178.832 176.870 -0.073 0.000 1.073 86 L CA 1.982 56.790 54.840 -0.054 0.000 0.745 86 L CB -0.655 41.314 42.059 -0.150 0.000 0.894 86 L HN 0.036 nan 8.230 nan 0.000 0.432 87 H N -1.301 117.838 119.070 0.114 0.000 2.384 87 H HA 0.247 4.804 4.556 0.002 0.000 0.300 87 H C 2.015 177.407 175.328 0.107 0.000 1.057 87 H CA 1.151 57.283 56.048 0.140 0.000 1.370 87 H CB -0.117 29.805 29.762 0.266 0.000 1.417 87 H HN 0.456 nan 8.280 nan 0.000 0.527 88 A N -0.074 122.859 122.820 0.188 0.000 1.887 88 A HA -0.048 4.272 4.320 0.000 0.000 0.212 88 A C 1.549 179.113 177.584 -0.034 0.000 1.198 88 A CA 1.109 53.172 52.037 0.044 0.000 0.628 88 A CB -0.310 18.668 19.000 -0.037 0.000 0.847 88 A HN 0.374 nan 8.150 nan 0.000 0.449 89 H N -0.862 118.214 119.070 0.011 0.000 2.355 89 H HA 0.131 4.689 4.556 0.003 0.000 0.303 89 H C 2.069 177.396 175.328 -0.002 0.000 1.061 89 H CA 1.587 57.631 56.048 -0.006 0.000 1.368 89 H CB 0.150 29.893 29.762 -0.031 0.000 1.412 89 H HN 0.335 nan 8.280 nan 0.000 0.523 90 K N 0.471 120.950 120.400 0.132 0.000 2.044 90 K HA 0.030 4.350 4.320 0.000 0.000 0.204 90 K C 1.777 178.400 176.600 0.039 0.000 1.045 90 K CA 0.700 57.020 56.287 0.056 0.000 0.951 90 K CB 0.097 32.604 32.500 0.012 0.000 0.738 90 K HN 0.184 nan 8.250 nan 0.000 0.443 91 L N 0.204 121.450 121.223 0.038 0.000 2.249 91 L HA 0.097 4.437 4.340 0.000 0.000 0.207 91 L C 0.400 177.354 176.870 0.139 0.000 1.090 91 L CA 0.239 55.118 54.840 0.064 0.000 0.802 91 L CB -0.056 42.012 42.059 0.015 0.000 0.947 91 L HN 0.197 nan 8.230 nan 0.000 0.453 92 R N 0.022 120.596 120.500 0.123 0.000 3.267 92 R HA -0.129 4.211 4.340 0.000 0.000 0.254 92 R C -0.571 175.858 176.300 0.215 0.000 0.993 92 R CA -0.184 55.993 56.100 0.129 0.000 0.670 92 R CB -2.153 28.201 30.300 0.090 0.000 1.125 92 R HN 0.061 nan 8.270 nan 0.000 0.434 93 V N 1.251 121.292 119.914 0.211 0.000 2.529 93 V HA -0.018 4.102 4.120 0.000 0.000 0.292 93 V C 1.109 177.321 176.094 0.198 0.000 1.028 93 V CA -0.049 62.332 62.300 0.135 0.000 1.074 93 V CB 1.044 32.914 31.823 0.078 0.000 0.958 93 V HN 0.196 nan 8.190 nan 0.000 0.481 94 D N 8.021 128.551 120.400 0.217 0.000 2.417 94 D HA 0.070 4.710 4.640 0.000 0.000 0.250 94 D C -1.304 175.107 176.300 0.185 0.000 1.166 94 D CA -1.640 52.467 54.000 0.178 0.000 0.881 94 D CB 1.865 42.781 40.800 0.192 0.000 1.164 94 D HN 0.247 nan 8.370 nan 0.000 0.467 95 P HA -0.183 nan 4.420 nan 0.000 0.218 95 P C 1.661 179.063 177.300 0.169 0.000 1.146 95 P CA 0.357 63.539 63.100 0.137 0.000 0.813 95 P CB 0.207 31.905 31.700 -0.002 0.000 0.778 96 V N 0.766 120.742 119.914 0.103 0.000 2.380 96 V HA -0.273 3.847 4.120 0.000 0.000 0.251 96 V C 2.013 178.126 176.094 0.031 0.000 1.063 96 V CA 2.101 64.435 62.300 0.056 0.000 1.055 96 V CB -1.066 30.779 31.823 0.037 0.000 0.657 96 V HN 0.130 nan 8.190 nan 0.000 0.455 97 N N -0.676 118.051 118.700 0.045 0.000 2.381 97 N HA -0.119 4.622 4.740 0.000 0.000 0.182 97 N C 1.645 177.060 175.510 -0.158 0.000 1.025 97 N CA 1.586 54.587 53.050 -0.082 0.000 0.888 97 N CB -0.349 38.039 38.487 -0.165 0.000 0.965 97 N HN 0.562 nan 8.380 nan 0.000 0.438 98 F N 1.796 121.689 119.950 -0.096 0.000 2.206 98 F HA -0.009 4.512 4.527 -0.011 0.000 0.298 98 F C 2.279 178.031 175.800 -0.079 0.000 1.090 98 F CA 0.932 58.875 58.000 -0.094 0.000 1.323 98 F CB 0.038 38.978 39.000 -0.101 0.000 1.028 98 F HN -0.076 nan 8.300 nan 0.000 0.492 99 K N 0.242 120.695 120.400 0.087 0.000 2.097 99 K HA -0.127 4.193 4.320 0.000 0.000 0.206 99 K C 1.934 178.505 176.600 -0.048 0.000 1.049 99 K CA 1.202 57.501 56.287 0.020 0.000 0.933 99 K CB -0.325 32.169 32.500 -0.010 0.000 0.717 99 K HN 0.304 nan 8.250 nan 0.000 0.442 100 L N 0.401 121.524 121.223 -0.167 0.000 2.044 100 L HA -0.146 4.194 4.340 0.000 0.000 0.205 100 L C 2.410 179.211 176.870 -0.115 0.000 1.075 100 L CA 0.538 55.176 54.840 -0.337 0.000 0.747 100 L CB -0.489 41.189 42.059 -0.636 0.000 0.903 100 L HN 0.150 nan 8.230 nan 0.000 0.435 101 L N -0.485 120.672 121.223 -0.110 0.000 2.093 101 L HA -0.112 4.228 4.340 0.000 0.000 0.208 101 L C 2.547 179.415 176.870 -0.004 0.000 1.085 101 L CA 1.628 56.425 54.840 -0.071 0.000 0.755 101 L CB -0.475 41.497 42.059 -0.145 0.000 0.904 101 L HN 0.055 nan 8.230 nan 0.000 0.435 102 S N -1.202 114.513 115.700 0.026 0.000 2.368 102 S HA -0.267 4.203 4.470 0.000 0.000 0.225 102 S C 1.927 176.596 174.600 0.115 0.000 1.030 102 S CA 1.442 59.686 58.200 0.074 0.000 0.999 102 S CB -0.613 62.638 63.200 0.086 0.000 0.844 102 S HN 0.795 nan 8.310 nan 0.000 0.459 103 H N 0.671 119.761 119.070 0.033 0.000 2.321 103 H HA -0.071 4.489 4.556 0.007 0.000 0.300 103 H C 2.086 177.454 175.328 0.066 0.000 1.087 103 H CA 1.885 57.971 56.048 0.063 0.000 1.319 103 H CB -0.799 28.994 29.762 0.052 0.000 1.379 103 H HN 0.366 nan 8.280 nan 0.000 0.501 104 C N 0.144 119.396 119.300 -0.079 0.000 2.422 104 C HA -0.039 4.421 4.460 0.000 0.000 0.279 104 C C 2.939 177.870 174.990 -0.097 0.000 1.305 104 C CA 0.805 59.752 59.018 -0.118 0.000 1.757 104 C CB -1.153 26.596 27.740 0.015 0.000 1.962 104 C HN 0.556 nan 8.230 nan 0.000 0.499 105 L N 0.083 121.289 121.223 -0.028 0.000 2.056 105 L HA -0.121 4.219 4.340 0.000 0.000 0.207 105 L C 2.526 179.383 176.870 -0.022 0.000 1.078 105 L CA 1.311 56.163 54.840 0.020 0.000 0.749 105 L CB -0.474 41.646 42.059 0.101 0.000 0.901 105 L HN 0.355 nan 8.230 nan 0.000 0.433 106 L N -1.278 119.927 121.223 -0.029 0.000 2.056 106 L HA -0.186 4.154 4.340 0.000 0.000 0.207 106 L C 2.531 179.202 176.870 -0.331 0.000 1.078 106 L CA 0.761 55.557 54.840 -0.073 0.000 0.749 106 L CB -0.587 41.518 42.059 0.077 0.000 0.901 106 L HN 0.044 nan 8.230 nan 0.000 0.433 107 V N -0.363 119.357 119.914 -0.324 0.000 2.332 107 V HA -0.316 3.805 4.120 0.000 0.000 0.248 107 V C 2.539 178.443 176.094 -0.317 0.000 1.055 107 V CA 2.441 64.536 62.300 -0.342 0.000 1.038 107 V CB -0.779 30.841 31.823 -0.339 0.000 0.651 107 V HN 0.497 nan 8.190 nan 0.000 0.450 108 T N -0.042 114.370 114.554 -0.237 0.000 2.812 108 T HA -0.023 4.328 4.350 0.000 0.000 0.264 108 T C 1.854 176.392 174.700 -0.271 0.000 1.042 108 T CA 1.226 63.224 62.100 -0.169 0.000 1.140 108 T CB -0.186 68.647 68.868 -0.059 0.000 0.870 108 T HN 0.294 nan 8.240 nan 0.000 0.445 109 L N 0.734 121.752 121.223 -0.342 0.000 2.109 109 L HA 0.021 4.361 4.340 0.000 0.000 0.207 109 L C 3.019 179.578 176.870 -0.518 0.000 1.086 109 L CA 0.977 55.597 54.840 -0.365 0.000 0.760 109 L CB -0.601 41.358 42.059 -0.166 0.000 0.910 109 L HN 0.226 nan 8.230 nan 0.000 0.437 110 A N 0.182 122.433 122.820 -0.949 0.000 1.972 110 A HA -0.265 4.055 4.320 0.000 0.000 0.219 110 A C 2.006 179.301 177.584 -0.483 0.000 1.169 110 A CA 2.200 53.655 52.037 -0.970 0.000 0.635 110 A CB -0.786 17.529 19.000 -1.142 0.000 0.810 110 A HN 0.493 nan 8.150 nan 0.000 0.446 111 N N -1.459 116.965 118.700 -0.459 0.000 2.188 111 N HA -0.141 4.599 4.740 0.000 0.000 0.184 111 N C 1.660 176.812 175.510 -0.597 0.000 1.018 111 N CA 1.437 54.206 53.050 -0.469 0.000 0.858 111 N CB -0.133 38.066 38.487 -0.479 0.000 0.989 111 N HN 0.628 nan 8.380 nan 0.000 0.426 112 H N -2.394 116.396 119.070 -0.467 0.000 2.582 112 H HA 0.156 4.712 4.556 -0.001 0.000 0.269 112 H C 0.117 174.961 175.328 -0.808 0.000 0.962 112 H CA 0.669 56.339 56.048 -0.630 0.000 1.230 112 H CB 0.492 29.733 29.762 -0.869 0.000 1.445 112 H HN 0.343 nan 8.280 nan 0.000 0.528 113 H N 0.106 119.109 119.070 -0.113 0.000 2.624 113 H HA 0.159 4.715 4.556 -0.001 0.000 0.233 113 H C -1.812 173.515 175.328 -0.002 0.000 1.376 113 H CA -1.685 54.342 56.048 -0.035 0.000 1.137 113 H CB 1.020 30.772 29.762 -0.016 0.000 1.867 113 H HN 0.252 nan 8.280 nan 0.000 0.547 114 P HA -0.160 nan 4.420 nan 0.000 0.216 114 P C 1.759 179.131 177.300 0.120 0.000 1.150 114 P CA 1.418 64.547 63.100 0.049 0.000 0.837 114 P CB 0.259 31.952 31.700 -0.013 0.000 0.786 115 S N -1.039 114.723 115.700 0.105 0.000 2.461 115 S HA -0.029 4.441 4.470 0.000 0.000 0.228 115 S C 1.633 176.301 174.600 0.113 0.000 1.005 115 S CA 0.600 58.857 58.200 0.096 0.000 0.942 115 S CB -0.767 62.475 63.200 0.069 0.000 0.776 115 S HN 0.071 nan 8.310 nan 0.000 0.514 116 E N 0.426 120.717 120.200 0.151 0.000 2.442 116 E HA 0.284 4.634 4.350 0.000 0.000 0.195 116 E C 0.047 176.751 176.600 0.173 0.000 1.030 116 E CA 0.033 56.514 56.400 0.134 0.000 0.869 116 E CB -0.119 29.644 29.700 0.106 0.000 0.857 116 E HN 0.630 nan 8.360 nan 0.000 0.505 117 F N 2.378 122.357 119.950 0.049 0.000 2.640 117 F HA 0.155 4.680 4.527 -0.003 0.000 0.331 117 F C 0.326 176.164 175.800 0.063 0.000 1.200 117 F CA -0.642 57.385 58.000 0.046 0.000 1.278 117 F CB -0.401 38.606 39.000 0.012 0.000 1.571 117 F HN -0.196 nan 8.300 nan 0.000 0.576 118 T N 0.275 114.811 114.554 -0.031 0.000 2.766 118 T HA 0.222 4.572 4.350 0.000 0.000 0.295 118 T C -1.563 173.074 174.700 -0.106 0.000 1.024 118 T CA -1.443 60.640 62.100 -0.029 0.000 1.018 118 T CB 1.093 69.953 68.868 -0.012 0.000 1.002 118 T HN 0.115 nan 8.240 nan 0.000 0.532 119 P HA -0.027 nan 4.420 nan 0.000 0.216 119 P C 1.589 178.827 177.300 -0.102 0.000 1.150 119 P CA 1.442 64.505 63.100 -0.061 0.000 0.837 119 P CB -0.286 31.395 31.700 -0.033 0.000 0.786 120 A N -0.839 121.935 122.820 -0.076 0.000 1.929 120 A HA -0.111 4.209 4.320 0.000 0.000 0.216 120 A C 2.290 179.829 177.584 -0.075 0.000 1.176 120 A CA 1.479 53.476 52.037 -0.068 0.000 0.628 120 A CB -1.543 17.432 19.000 -0.042 0.000 0.816 120 A HN 0.021 nan 8.150 nan 0.000 0.444 121 V N -0.425 119.431 119.914 -0.097 0.000 2.358 121 V HA -0.285 3.836 4.120 0.000 0.000 0.246 121 V C 2.380 178.381 176.094 -0.156 0.000 1.047 121 V CA 2.198 64.439 62.300 -0.099 0.000 1.035 121 V CB -1.090 30.681 31.823 -0.086 0.000 0.658 121 V HN 0.849 nan 8.190 nan 0.000 0.452 122 H N 0.415 119.161 119.070 -0.539 0.000 2.289 122 H HA -0.247 4.307 4.556 -0.002 0.000 0.296 122 H C 2.281 177.504 175.328 -0.176 0.000 1.091 122 H CA 1.630 57.318 56.048 -0.601 0.000 1.274 122 H CB 0.045 29.371 29.762 -0.726 0.000 1.364 122 H HN 0.413 nan 8.280 nan 0.000 0.490 123 A N 0.122 122.893 122.820 -0.082 0.000 1.892 123 A HA -0.212 4.108 4.320 0.000 0.000 0.218 123 A C 2.597 180.194 177.584 0.022 0.000 1.188 123 A CA 2.117 54.111 52.037 -0.072 0.000 0.631 123 A CB -0.820 18.122 19.000 -0.097 0.000 0.822 123 A HN 0.529 nan 8.150 nan 0.000 0.447 124 S N -0.362 115.352 115.700 0.024 0.000 2.387 124 S HA 0.014 4.484 4.470 0.000 0.000 0.226 124 S C 1.800 176.479 174.600 0.132 0.000 1.026 124 S CA 1.169 59.401 58.200 0.053 0.000 0.972 124 S CB -0.368 62.843 63.200 0.018 0.000 0.814 124 S HN 0.494 nan 8.310 nan 0.000 0.477 125 L N 1.530 122.853 121.223 0.166 0.000 2.056 125 L HA -0.128 4.213 4.340 0.000 0.000 0.207 125 L C 2.542 179.599 176.870 0.312 0.000 1.078 125 L CA 1.317 56.336 54.840 0.299 0.000 0.749 125 L CB -0.594 41.667 42.059 0.336 0.000 0.901 125 L HN 0.362 nan 8.230 nan 0.000 0.433 126 D N 0.605 121.161 120.400 0.259 0.000 2.104 126 D HA -0.230 4.411 4.640 0.000 0.000 0.194 126 D C 2.039 178.426 176.300 0.145 0.000 0.994 126 D CA 1.483 55.611 54.000 0.213 0.000 0.830 126 D CB 0.195 41.118 40.800 0.206 0.000 0.959 126 D HN 0.275 nan 8.370 nan 0.000 0.452 127 K N -0.439 120.038 120.400 0.128 0.000 2.057 127 K HA -0.162 4.158 4.320 0.000 0.000 0.207 127 K C 2.177 178.855 176.600 0.129 0.000 1.049 127 K CA 0.870 57.215 56.287 0.097 0.000 0.931 127 K CB -0.392 32.154 32.500 0.077 0.000 0.714 127 K HN 0.154 nan 8.250 nan 0.000 0.440 128 F N 2.135 122.097 119.950 0.019 0.000 2.065 128 F HA -0.222 4.308 4.527 0.005 0.000 0.298 128 F C 1.728 177.529 175.800 0.003 0.000 1.112 128 F CA 1.511 59.509 58.000 -0.003 0.000 1.212 128 F CB -0.501 38.495 39.000 -0.007 0.000 0.975 128 F HN -0.099 nan 8.300 nan 0.000 0.476 129 L N -0.148 120.977 121.223 -0.164 0.000 2.093 129 L HA -0.153 4.188 4.340 0.000 0.000 0.208 129 L C 2.781 179.567 176.870 -0.140 0.000 1.085 129 L CA 1.072 55.764 54.840 -0.248 0.000 0.755 129 L CB -1.233 40.804 42.059 -0.038 0.000 0.904 129 L HN 0.273 nan 8.230 nan 0.000 0.435 130 A N 0.267 123.056 122.820 -0.052 0.000 1.898 130 A HA -0.214 4.106 4.320 0.000 0.000 0.216 130 A C 2.024 179.552 177.584 -0.093 0.000 1.181 130 A CA 2.040 54.050 52.037 -0.045 0.000 0.620 130 A CB -0.595 18.399 19.000 -0.009 0.000 0.819 130 A HN 0.398 nan 8.150 nan 0.000 0.442 131 N N -0.198 118.445 118.700 -0.095 0.000 2.120 131 N HA -0.108 4.632 4.740 0.000 0.000 0.188 131 N C 1.533 176.946 175.510 -0.161 0.000 1.024 131 N CA 1.474 54.462 53.050 -0.102 0.000 0.852 131 N CB -0.348 38.111 38.487 -0.047 0.000 1.003 131 N HN 0.201 nan 8.380 nan 0.000 0.424 132 V N 0.104 119.867 119.914 -0.251 0.000 2.295 132 V HA -0.210 3.910 4.120 0.000 0.000 0.246 132 V C 2.082 178.052 176.094 -0.206 0.000 1.049 132 V CA 1.639 63.780 62.300 -0.265 0.000 1.024 132 V CB -0.652 30.899 31.823 -0.454 0.000 0.648 132 V HN 0.311 nan 8.190 nan 0.000 0.447 133 S N -0.393 115.195 115.700 -0.187 0.000 2.370 133 S HA -0.228 4.242 4.470 0.000 0.000 0.226 133 S C 2.052 176.384 174.600 -0.447 0.000 1.033 133 S CA 1.990 60.016 58.200 -0.290 0.000 1.011 133 S CB -0.480 62.657 63.200 -0.104 0.000 0.852 133 S HN 0.694 nan 8.310 nan 0.000 0.457 134 T N 2.130 116.524 114.554 -0.266 0.000 2.684 134 T HA -0.075 4.275 4.350 0.000 0.000 0.267 134 T C 1.950 176.527 174.700 -0.204 0.000 1.036 134 T CA 1.308 63.274 62.100 -0.223 0.000 1.148 134 T CB -0.490 68.288 68.868 -0.150 0.000 0.863 134 T HN 0.190 nan 8.240 nan 0.000 0.436 135 V N 1.632 121.441 119.914 -0.175 0.000 2.287 135 V HA -0.110 4.010 4.120 0.000 0.000 0.248 135 V C 2.379 178.471 176.094 -0.003 0.000 1.053 135 V CA 1.504 63.748 62.300 -0.093 0.000 1.027 135 V CB -0.609 31.159 31.823 -0.092 0.000 0.646 135 V HN 0.478 nan 8.190 nan 0.000 0.447 136 L N 0.463 121.595 121.223 -0.153 0.000 2.478 136 L HA -0.038 4.302 4.340 0.000 0.000 0.223 136 L C 2.155 178.884 176.870 -0.235 0.000 1.140 136 L CA 1.553 56.313 54.840 -0.133 0.000 0.842 136 L CB -0.791 41.164 42.059 -0.173 0.000 0.953 136 L HN 0.572 nan 8.230 nan 0.000 0.452 137 T N -5.601 108.722 114.554 -0.386 0.000 3.069 137 T HA 0.164 4.514 4.350 0.000 0.000 0.252 137 T C 0.714 175.339 174.700 -0.125 0.000 1.053 137 T CA -0.246 61.675 62.100 -0.298 0.000 0.964 137 T CB 0.300 68.912 68.868 -0.426 0.000 1.005 137 T HN -0.020 nan 8.240 nan 0.000 0.532 138 S N 1.573 117.252 115.700 -0.034 0.000 2.489 138 S HA 0.444 4.914 4.470 0.000 0.000 0.291 138 S C -0.306 174.363 174.600 0.115 0.000 1.151 138 S CA -0.879 57.350 58.200 0.050 0.000 1.082 138 S CB 1.281 64.534 63.200 0.088 0.000 1.019 138 S HN 0.310 nan 8.310 nan 0.000 0.492 139 K N 2.785 123.188 120.400 0.005 0.000 2.267 139 K HA 0.212 4.532 4.320 0.000 0.000 0.282 139 K C -0.491 176.189 176.600 0.134 0.000 1.078 139 K CA -0.201 56.049 56.287 -0.062 0.000 0.903 139 K CB 0.368 32.674 32.500 -0.323 0.000 1.111 139 K HN 0.822 nan 8.250 nan 0.000 0.475 140 Y N 1.744 122.096 120.300 0.086 0.000 2.626 140 Y HA 0.271 4.820 4.550 -0.002 0.000 0.248 140 Y C 0.005 175.945 175.900 0.066 0.000 1.147 140 Y CA -0.962 57.170 58.100 0.053 0.000 1.219 140 Y CB 0.442 38.914 38.460 0.021 0.000 1.279 140 Y HN 0.348 nan 8.280 nan 0.000 0.541 141 R N 0.000 120.416 120.500 -0.141 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.042 56.100 -0.097 0.000 0.921 141 R CB 0.000 30.200 30.300 -0.166 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535