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 3nrh_1_B DATA FIRST_RESID 6 DATA SEQUENCE QVIFDKNVIE FVTVAAEFCA FLERAESXKR STFVDTTLKI LPLLYLKASX DATA SEQUENCE LPKCEXIGDE SPETYVTEEI YEVLRINLAS ILAEKDDYLE XXXXXXXXXX DATA SEQUENCE XXXKKNISED LADIYQDIKD FIFVFQLGLN ETXNDSLAIC QENFGLLWGQ DATA SEQUENCE KLVNTXRALH DVKYS 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.051 176.000 0.086 0.000 1.003 6 Q CA 0.000 55.919 55.803 0.193 0.000 1.022 6 Q CB 0.000 28.826 28.738 0.147 0.000 1.108 7 V N 3.543 123.457 119.914 0.001 0.000 2.282 7 V HA -0.273 3.848 4.120 0.001 0.000 0.249 7 V C 2.288 178.367 176.094 -0.025 0.000 1.057 7 V CA 2.513 64.810 62.300 -0.005 0.000 1.032 7 V CB -0.865 30.948 31.823 -0.018 0.000 0.645 7 V HN 0.513 nan 8.190 nan 0.000 0.447 8 I N -3.352 117.125 120.570 -0.155 0.000 3.010 8 I HA -0.161 4.009 4.170 0.001 0.000 0.271 8 I C 1.768 177.799 176.117 -0.143 0.000 1.293 8 I CA 1.675 62.905 61.300 -0.116 0.000 1.452 8 I CB -0.554 37.265 38.000 -0.301 0.000 1.082 8 I HN 0.187 nan 8.210 nan 0.000 0.484 9 F N 0.912 120.951 119.950 0.148 0.000 2.704 9 F HA 0.309 4.835 4.527 -0.001 0.000 0.304 9 F C 0.551 176.409 175.800 0.096 0.000 1.094 9 F CA -1.134 56.936 58.000 0.116 0.000 1.275 9 F CB -0.584 38.454 39.000 0.063 0.000 1.073 9 F HN 0.005 nan 8.300 nan 0.000 0.586 10 D N 0.824 121.352 120.400 0.213 0.000 2.443 10 D HA 0.019 4.660 4.640 0.001 0.000 0.239 10 D C 1.265 177.639 176.300 0.123 0.000 1.136 10 D CA 0.329 54.410 54.000 0.136 0.000 0.879 10 D CB 0.832 41.677 40.800 0.075 0.000 1.195 10 D HN 0.075 nan 8.370 nan 0.000 0.443 11 K N 1.319 121.775 120.400 0.093 0.000 2.103 11 K HA -0.189 4.131 4.320 0.001 0.000 0.207 11 K C 1.255 177.895 176.600 0.068 0.000 1.048 11 K CA 1.140 57.474 56.287 0.079 0.000 0.930 11 K CB -0.124 32.410 32.500 0.057 0.000 0.716 11 K HN 0.411 nan 8.250 nan 0.000 0.444 12 N N 0.284 119.011 118.700 0.045 0.000 2.244 12 N HA -0.128 4.613 4.740 0.001 0.000 0.183 12 N C 1.737 177.276 175.510 0.048 0.000 1.016 12 N CA 0.722 53.788 53.050 0.026 0.000 0.866 12 N CB 0.078 38.553 38.487 -0.020 0.000 0.980 12 N HN -0.064 nan 8.380 nan 0.000 0.430 13 V N 1.734 121.680 119.914 0.053 0.000 2.307 13 V HA -0.182 3.938 4.120 0.001 0.000 0.245 13 V C 2.155 178.310 176.094 0.102 0.000 1.045 13 V CA 1.146 63.488 62.300 0.071 0.000 1.024 13 V CB -0.353 31.515 31.823 0.074 0.000 0.651 13 V HN 0.303 nan 8.190 nan 0.000 0.449 14 I N 0.247 120.887 120.570 0.116 0.000 2.226 14 I HA -0.209 3.962 4.170 0.001 0.000 0.245 14 I C 2.497 178.661 176.117 0.079 0.000 1.100 14 I CA 1.586 62.954 61.300 0.114 0.000 1.374 14 I CB -1.306 36.777 38.000 0.138 0.000 1.057 14 I HN 0.479 nan 8.210 nan 0.000 0.413 15 E N 0.012 120.265 120.200 0.088 0.000 2.106 15 E HA -0.231 4.120 4.350 0.001 0.000 0.192 15 E C 2.134 178.792 176.600 0.098 0.000 0.984 15 E CA 0.960 57.406 56.400 0.077 0.000 0.806 15 E CB -0.256 29.486 29.700 0.071 0.000 0.750 15 E HN 0.381 nan 8.360 nan 0.000 0.458 16 F N 1.433 121.364 119.950 -0.032 0.000 2.113 16 F HA -0.184 4.343 4.527 0.001 0.000 0.297 16 F C 2.081 177.876 175.800 -0.008 0.000 1.103 16 F CA 0.937 58.914 58.000 -0.039 0.000 1.248 16 F CB -0.381 38.567 39.000 -0.086 0.000 0.999 16 F HN -0.231 nan 8.300 nan 0.000 0.475 17 V N 0.048 119.896 119.914 -0.109 0.000 2.332 17 V HA -0.350 3.771 4.120 0.001 0.000 0.248 17 V C 2.368 178.346 176.094 -0.193 0.000 1.055 17 V CA 2.449 64.607 62.300 -0.238 0.000 1.038 17 V CB -1.273 30.410 31.823 -0.233 0.000 0.651 17 V HN 0.434 nan 8.190 nan 0.000 0.450 18 T N 0.010 114.510 114.554 -0.091 0.000 2.652 18 T HA -0.182 4.168 4.350 0.001 0.000 0.267 18 T C 1.932 176.592 174.700 -0.067 0.000 1.039 18 T CA 1.824 63.892 62.100 -0.052 0.000 1.153 18 T CB -0.291 68.573 68.868 -0.007 0.000 0.863 18 T HN 0.295 nan 8.240 nan 0.000 0.428 19 V N 1.647 121.511 119.914 -0.084 0.000 2.407 19 V HA -0.149 3.972 4.120 0.001 0.000 0.248 19 V C 2.862 178.900 176.094 -0.095 0.000 1.055 19 V CA 1.587 63.849 62.300 -0.063 0.000 1.049 19 V CB -1.226 30.578 31.823 -0.032 0.000 0.662 19 V HN 0.531 nan 8.190 nan 0.000 0.455 20 A N 0.151 122.799 122.820 -0.286 0.000 1.902 20 A HA -0.140 4.180 4.320 0.001 0.000 0.217 20 A C 2.443 179.990 177.584 -0.062 0.000 1.181 20 A CA 2.156 54.026 52.037 -0.277 0.000 0.623 20 A CB -0.803 17.855 19.000 -0.569 0.000 0.818 20 A HN 0.570 nan 8.150 nan 0.000 0.443 21 A N -0.495 122.266 122.820 -0.097 0.000 1.902 21 A HA -0.154 4.167 4.320 0.001 0.000 0.217 21 A C 1.965 179.562 177.584 0.022 0.000 1.181 21 A CA 1.664 53.672 52.037 -0.048 0.000 0.623 21 A CB -0.419 18.546 19.000 -0.058 0.000 0.818 21 A HN 0.494 nan 8.150 nan 0.000 0.443 22 E N -1.010 119.215 120.200 0.042 0.000 2.106 22 E HA -0.158 4.193 4.350 0.001 0.000 0.192 22 E C 1.768 178.463 176.600 0.159 0.000 0.984 22 E CA 1.095 57.543 56.400 0.080 0.000 0.806 22 E CB -0.453 29.280 29.700 0.055 0.000 0.750 22 E HN 0.702 nan 8.360 nan 0.000 0.458 23 F N 1.401 121.372 119.950 0.035 0.000 2.102 23 F HA -0.243 4.285 4.527 0.001 0.000 0.298 23 F C 2.369 178.296 175.800 0.212 0.000 1.105 23 F CA 1.284 59.351 58.000 0.112 0.000 1.239 23 F CB -0.529 38.497 39.000 0.043 0.000 0.991 23 F HN -0.016 nan 8.300 nan 0.000 0.474 24 C N 0.680 120.002 119.300 0.037 0.000 2.446 24 C HA -0.037 4.423 4.460 0.001 0.000 0.277 24 C C 3.186 178.202 174.990 0.043 0.000 1.275 24 C CA 1.107 60.142 59.018 0.028 0.000 1.727 24 C CB -1.847 25.915 27.740 0.037 0.000 2.010 24 C HN 0.654 nan 8.230 nan 0.000 0.486 25 A N -0.119 122.730 122.820 0.049 0.000 1.933 25 A HA -0.167 4.154 4.320 0.001 0.000 0.218 25 A C 1.895 179.507 177.584 0.047 0.000 1.175 25 A CA 1.595 53.659 52.037 0.044 0.000 0.628 25 A CB -0.762 18.270 19.000 0.054 0.000 0.814 25 A HN 0.558 nan 8.150 nan 0.000 0.444 26 F N 0.779 120.687 119.950 -0.070 0.000 2.075 26 F HA -0.136 4.392 4.527 0.001 0.000 0.297 26 F C 1.887 177.646 175.800 -0.069 0.000 1.113 26 F CA 1.797 59.761 58.000 -0.059 0.000 1.218 26 F CB -0.455 38.507 39.000 -0.063 0.000 0.984 26 F HN 0.135 nan 8.300 nan 0.000 0.472 27 L N 0.065 121.060 121.223 -0.380 0.000 2.083 27 L HA -0.187 4.153 4.340 0.001 0.000 0.209 27 L C 2.299 178.936 176.870 -0.388 0.000 1.083 27 L CA 1.660 56.225 54.840 -0.458 0.000 0.752 27 L CB -0.884 40.919 42.059 -0.428 0.000 0.899 27 L HN 0.208 nan 8.230 nan 0.000 0.433 28 E N 0.151 120.184 120.200 -0.277 0.000 2.265 28 E HA -0.155 4.195 4.350 0.001 0.000 0.196 28 E C 1.380 177.873 176.600 -0.179 0.000 0.996 28 E CA 0.737 57.011 56.400 -0.211 0.000 0.832 28 E CB 0.101 29.754 29.700 -0.077 0.000 0.756 28 E HN 0.441 nan 8.360 nan 0.000 0.491 29 R N -0.556 119.831 120.500 -0.188 0.000 2.613 29 R HA 0.301 4.641 4.340 0.001 0.000 0.361 29 R C 1.097 177.280 176.300 -0.195 0.000 1.072 29 R CA 0.094 56.105 56.100 -0.149 0.000 1.089 29 R CB 0.897 31.151 30.300 -0.077 0.000 1.343 29 R HN -0.012 nan 8.270 nan 0.000 0.571 30 A N 1.243 123.883 122.820 -0.300 0.000 2.167 30 A HA -0.075 4.245 4.320 0.001 0.000 0.214 30 A C 0.838 178.269 177.584 -0.255 0.000 1.151 30 A CA 0.116 51.960 52.037 -0.322 0.000 0.735 30 A CB -0.082 18.650 19.000 -0.447 0.000 0.802 30 A HN 0.293 nan 8.150 nan 0.000 0.467 31 E N 1.191 121.258 120.200 -0.220 0.000 3.131 31 E HA 0.120 4.471 4.350 0.001 0.000 0.258 31 E C 0.400 176.914 176.600 -0.142 0.000 0.901 31 E CA 0.971 57.263 56.400 -0.180 0.000 0.964 31 E CB -0.554 29.064 29.700 -0.137 0.000 0.903 31 E HN 0.468 nan 8.360 nan 0.000 0.537 35 R N 1.404 121.936 120.500 0.054 0.000 2.094 35 R HA -0.178 4.162 4.340 0.001 0.000 0.239 35 R C 1.493 177.878 176.300 0.141 0.000 1.137 35 R CA 2.946 59.105 56.100 0.100 0.000 0.943 35 R CB -0.401 29.928 30.300 0.048 0.000 0.850 35 R HN 0.756 nan 8.270 nan 0.000 0.433 36 S N -0.443 115.300 115.700 0.071 0.000 2.365 36 S HA -0.160 4.310 4.470 0.001 0.000 0.225 36 S C 1.977 176.613 174.600 0.059 0.000 1.039 36 S CA 1.944 60.167 58.200 0.038 0.000 1.033 36 S CB -0.861 62.341 63.200 0.004 0.000 0.887 36 S HN 0.433 nan 8.310 nan 0.000 0.447 37 T N 1.631 116.240 114.554 0.091 0.000 2.746 37 T HA 0.013 4.363 4.350 0.001 0.000 0.267 37 T C 1.329 176.134 174.700 0.176 0.000 1.039 37 T CA 1.357 63.521 62.100 0.107 0.000 1.142 37 T CB -0.632 68.305 68.868 0.115 0.000 0.866 37 T HN 0.443 nan 8.240 nan 0.000 0.444 38 F N 2.038 122.056 119.950 0.113 0.000 2.095 38 F HA -0.144 4.384 4.527 0.001 0.000 0.298 38 F C 2.244 178.164 175.800 0.201 0.000 1.104 38 F CA 0.915 59.042 58.000 0.212 0.000 1.232 38 F CB -0.674 38.387 39.000 0.101 0.000 0.987 38 F HN -0.093 nan 8.300 nan 0.000 0.475 39 V N 0.414 120.393 119.914 0.108 0.000 2.295 39 V HA -0.330 3.790 4.120 0.001 0.000 0.246 39 V C 2.090 178.128 176.094 -0.093 0.000 1.049 39 V CA 2.345 64.632 62.300 -0.022 0.000 1.024 39 V CB -0.840 31.007 31.823 0.040 0.000 0.648 39 V HN 0.398 nan 8.190 nan 0.000 0.447 40 D N -0.374 119.987 120.400 -0.064 0.000 2.123 40 D HA -0.181 4.459 4.640 0.001 0.000 0.196 40 D C 2.134 178.371 176.300 -0.105 0.000 0.992 40 D CA 1.939 55.894 54.000 -0.075 0.000 0.833 40 D CB -0.039 40.731 40.800 -0.050 0.000 0.954 40 D HN 0.405 nan 8.370 nan 0.000 0.455 41 T N -1.223 113.243 114.554 -0.147 0.000 2.857 41 T HA -0.096 4.255 4.350 0.001 0.000 0.266 41 T C 1.906 176.352 174.700 -0.422 0.000 1.048 41 T CA 1.556 63.479 62.100 -0.295 0.000 1.139 41 T CB -0.497 68.142 68.868 -0.381 0.000 0.874 41 T HN 0.172 nan 8.240 nan 0.000 0.455 42 T N 2.510 116.824 114.554 -0.401 0.000 2.788 42 T HA 0.055 4.406 4.350 0.001 0.000 0.268 42 T C 1.842 176.473 174.700 -0.115 0.000 1.044 42 T CA 0.795 62.726 62.100 -0.280 0.000 1.139 42 T CB -0.411 68.276 68.868 -0.302 0.000 0.867 42 T HN 0.262 nan 8.240 nan 0.000 0.454 43 L N 0.119 121.290 121.223 -0.087 0.000 2.456 43 L HA -0.013 4.327 4.340 0.001 0.000 0.224 43 L C 2.349 179.217 176.870 -0.005 0.000 1.148 43 L CA 1.077 55.913 54.840 -0.006 0.000 0.825 43 L CB -0.237 41.847 42.059 0.041 0.000 0.937 43 L HN 0.235 nan 8.230 nan 0.000 0.450 44 K N -0.474 119.893 120.400 -0.055 0.000 2.244 44 K HA 0.131 4.452 4.320 0.001 0.000 0.200 44 K C 1.973 178.549 176.600 -0.040 0.000 1.052 44 K CA 0.487 56.749 56.287 -0.042 0.000 0.980 44 K CB 0.294 32.754 32.500 -0.067 0.000 0.838 44 K HN 0.155 nan 8.250 nan 0.000 0.481 45 I N 1.358 121.881 120.570 -0.078 0.000 2.286 45 I HA -0.217 3.953 4.170 0.001 0.000 0.245 45 I C 2.102 178.241 176.117 0.037 0.000 1.104 45 I CA 1.017 62.303 61.300 -0.023 0.000 1.397 45 I CB -0.195 37.785 38.000 -0.033 0.000 1.072 45 I HN 0.076 nan 8.210 nan 0.000 0.417 46 L N 0.777 122.029 121.223 0.048 0.000 2.012 46 L HA -0.160 4.181 4.340 0.001 0.000 0.210 46 L C -0.199 176.739 176.870 0.113 0.000 1.073 46 L CA 1.814 56.694 54.840 0.066 0.000 0.748 46 L CB -2.034 40.077 42.059 0.086 0.000 0.891 46 L HN 0.202 nan 8.230 nan 0.000 0.431 47 P HA -0.186 nan 4.420 nan 0.000 0.217 47 P C 1.737 179.126 177.300 0.148 0.000 1.150 47 P CA 1.089 64.248 63.100 0.098 0.000 0.832 47 P CB 0.062 31.790 31.700 0.046 0.000 0.787 48 L N -0.992 120.294 121.223 0.105 0.000 2.056 48 L HA -0.084 4.257 4.340 0.001 0.000 0.207 48 L C 2.138 179.094 176.870 0.143 0.000 1.078 48 L CA 1.585 56.487 54.840 0.102 0.000 0.749 48 L CB -1.484 40.611 42.059 0.060 0.000 0.901 48 L HN -0.143 nan 8.230 nan 0.000 0.433 49 L N -1.498 119.812 121.223 0.146 0.000 2.046 49 L HA -0.238 4.103 4.340 0.001 0.000 0.208 49 L C 2.370 179.446 176.870 0.345 0.000 1.077 49 L CA 1.894 56.852 54.840 0.196 0.000 0.747 49 L CB -0.930 41.153 42.059 0.040 0.000 0.896 49 L HN 0.431 nan 8.230 nan 0.000 0.432 50 Y N -0.856 119.581 120.300 0.230 0.000 2.145 50 Y HA -0.280 4.271 4.550 0.001 0.000 0.286 50 Y C 2.376 178.342 175.900 0.110 0.000 1.145 50 Y CA 2.056 60.300 58.100 0.240 0.000 1.148 50 Y CB -0.260 38.308 38.460 0.180 0.000 0.981 50 Y HN 0.289 nan 8.280 nan 0.000 0.507 51 L N 0.923 122.295 121.223 0.248 0.000 2.012 51 L HA -0.220 4.120 4.340 0.001 0.000 0.210 51 L C 2.093 178.958 176.870 -0.009 0.000 1.073 51 L CA 1.926 56.837 54.840 0.119 0.000 0.748 51 L CB -0.822 41.312 42.059 0.126 0.000 0.891 51 L HN 0.033 nan 8.230 nan 0.000 0.431 52 K N 0.019 120.453 120.400 0.057 0.000 2.097 52 K HA -0.028 4.292 4.320 0.001 0.000 0.206 52 K C 2.122 178.612 176.600 -0.183 0.000 1.049 52 K CA 1.402 57.724 56.287 0.059 0.000 0.933 52 K CB -0.892 31.776 32.500 0.280 0.000 0.717 52 K HN 0.494 nan 8.250 nan 0.000 0.442 53 A N 1.314 123.929 122.820 -0.342 0.000 1.930 53 A HA -0.050 4.270 4.320 0.001 0.000 0.217 53 A C 1.524 178.549 177.584 -0.932 0.000 1.175 53 A CA 0.871 52.338 52.037 -0.950 0.000 0.627 53 A CB -0.314 18.073 19.000 -1.022 0.000 0.815 53 A HN 0.226 nan 8.150 nan 0.000 0.443 57 P HA 0.194 nan 4.420 nan 0.000 0.276 57 P C -1.118 176.115 177.300 -0.113 0.000 1.252 57 P CA -0.583 62.456 63.100 -0.103 0.000 0.802 57 P CB 1.004 32.667 31.700 -0.061 0.000 1.035 58 K N 0.814 121.163 120.400 -0.084 0.000 2.412 58 K HA 0.153 4.473 4.320 0.001 0.000 0.281 58 K C -0.927 175.635 176.600 -0.064 0.000 1.027 58 K CA -0.052 56.188 56.287 -0.077 0.000 0.989 58 K CB -0.652 31.815 32.500 -0.055 0.000 0.935 58 K HN 0.546 nan 8.250 nan 0.000 0.475 59 C N 5.732 124.991 119.300 -0.069 0.000 2.345 59 C HA 0.521 4.981 4.460 0.001 0.000 0.323 59 C C -0.535 174.436 174.990 -0.031 0.000 1.276 59 C CA -0.613 58.375 59.018 -0.049 0.000 1.543 59 C CB 0.203 27.907 27.740 -0.061 0.000 2.211 59 C HN 0.909 nan 8.230 nan 0.000 0.493 63 G N 1.924 110.737 108.800 0.021 0.000 2.147 63 G HA2 -0.224 3.736 3.960 0.001 0.000 0.244 63 G HA3 -0.224 3.736 3.960 0.001 0.000 0.244 63 G C 0.148 175.060 174.900 0.020 0.000 1.005 63 G CA 0.723 45.836 45.100 0.023 0.000 0.713 63 G HN 0.400 nan 8.290 nan 0.000 0.515 64 D N -0.120 120.291 120.400 0.018 0.000 2.380 64 D HA 0.133 4.774 4.640 0.001 0.000 0.212 64 D C 0.725 177.035 176.300 0.017 0.000 1.021 64 D CA 0.682 54.691 54.000 0.016 0.000 0.884 64 D CB 0.489 41.297 40.800 0.012 0.000 1.001 64 D HN 0.488 nan 8.370 nan 0.000 0.506 65 E N 0.497 120.709 120.200 0.020 0.000 2.246 65 E HA 0.332 4.682 4.350 0.001 0.000 0.266 65 E C -0.907 175.711 176.600 0.030 0.000 0.880 65 E CA -0.354 56.059 56.400 0.021 0.000 0.762 65 E CB 2.366 32.075 29.700 0.015 0.000 1.180 65 E HN -0.224 nan 8.360 nan 0.000 0.416 66 S N 3.508 119.228 115.700 0.034 0.000 2.499 66 S HA 0.359 4.830 4.470 0.001 0.000 0.275 66 S C -2.117 172.516 174.600 0.054 0.000 1.257 66 S CA -0.965 57.263 58.200 0.046 0.000 1.050 66 S CB 0.421 63.649 63.200 0.046 0.000 0.937 66 S HN 0.224 nan 8.310 nan 0.000 0.490 67 P HA 0.246 nan 4.420 nan 0.000 0.271 67 P C -0.338 177.027 177.300 0.108 0.000 1.218 67 P CA -0.446 62.703 63.100 0.081 0.000 0.780 67 P CB 0.456 32.218 31.700 0.105 0.000 0.901 68 E N 0.056 120.334 120.200 0.129 0.000 2.408 68 E HA 0.261 4.612 4.350 0.001 0.000 0.259 68 E C 0.063 176.809 176.600 0.243 0.000 1.110 68 E CA 0.226 56.742 56.400 0.193 0.000 0.929 68 E CB -0.035 29.834 29.700 0.282 0.000 0.971 68 E HN 0.387 nan 8.360 nan 0.000 0.438 69 T N -0.553 114.123 114.554 0.203 0.000 2.842 69 T HA 0.206 4.556 4.350 0.001 0.000 0.308 69 T C 0.169 174.951 174.700 0.136 0.000 1.041 69 T CA -0.763 61.443 62.100 0.176 0.000 0.964 69 T CB 0.145 69.076 68.868 0.105 0.000 0.972 69 T HN 0.505 nan 8.240 nan 0.000 0.460 70 Y N 4.670 124.985 120.300 0.026 0.000 2.133 70 Y HA 0.133 4.684 4.550 0.001 0.000 0.287 70 Y C 0.854 176.691 175.900 -0.106 0.000 1.134 70 Y CA 0.896 58.873 58.100 -0.204 0.000 1.133 70 Y CB -0.098 38.124 38.460 -0.395 0.000 0.987 70 Y HN 0.480 nan 8.280 nan 0.000 0.502 71 V N 3.365 123.349 119.914 0.117 0.000 2.485 71 V HA 0.083 4.204 4.120 0.001 0.000 0.287 71 V C 0.469 176.568 176.094 0.009 0.000 1.022 71 V CA 0.496 62.853 62.300 0.094 0.000 1.067 71 V CB 0.014 32.004 31.823 0.277 0.000 0.967 71 V HN 0.487 nan 8.190 nan 0.000 0.479 72 T N 0.982 115.509 114.554 -0.045 0.000 2.923 72 T HA 0.402 4.753 4.350 0.001 0.000 0.281 72 T C 0.918 175.644 174.700 0.045 0.000 0.995 72 T CA -0.710 61.372 62.100 -0.030 0.000 0.985 72 T CB 1.536 70.354 68.868 -0.083 0.000 1.114 72 T HN 0.601 nan 8.240 nan 0.000 0.548 73 E N 0.250 120.465 120.200 0.026 0.000 2.110 73 E HA -0.169 4.181 4.350 0.001 0.000 0.193 73 E C 1.929 178.587 176.600 0.098 0.000 0.988 73 E CA 1.313 57.747 56.400 0.056 0.000 0.804 73 E CB -0.076 29.634 29.700 0.016 0.000 0.745 73 E HN 0.676 nan 8.360 nan 0.000 0.458 74 E N 0.874 121.099 120.200 0.042 0.000 2.031 74 E HA -0.157 4.194 4.350 0.001 0.000 0.193 74 E C 2.009 178.629 176.600 0.032 0.000 0.994 74 E CA 0.889 57.304 56.400 0.024 0.000 0.800 74 E CB -0.180 29.512 29.700 -0.013 0.000 0.752 74 E HN 0.267 nan 8.360 nan 0.000 0.447 75 I N -0.196 120.393 120.570 0.032 0.000 2.226 75 I HA -0.292 3.879 4.170 0.001 0.000 0.245 75 I C 2.186 178.348 176.117 0.074 0.000 1.100 75 I CA 1.224 62.549 61.300 0.042 0.000 1.374 75 I CB -0.256 37.777 38.000 0.055 0.000 1.057 75 I HN 0.161 nan 8.210 nan 0.000 0.413 76 Y N 1.943 122.264 120.300 0.035 0.000 2.114 76 Y HA -0.276 4.274 4.550 0.001 0.000 0.284 76 Y C 2.611 178.511 175.900 -0.000 0.000 1.143 76 Y CA 1.728 59.857 58.100 0.048 0.000 1.135 76 Y CB -0.061 38.443 38.460 0.072 0.000 0.980 76 Y HN 0.082 nan 8.280 nan 0.000 0.499 77 E N -0.282 120.006 120.200 0.146 0.000 2.077 77 E HA -0.164 4.187 4.350 0.001 0.000 0.193 77 E C 2.434 178.989 176.600 -0.076 0.000 0.989 77 E CA 1.421 57.847 56.400 0.042 0.000 0.800 77 E CB -0.588 29.169 29.700 0.095 0.000 0.746 77 E HN 0.425 nan 8.360 nan 0.000 0.452 78 V N 1.682 121.554 119.914 -0.070 0.000 2.287 78 V HA -0.256 3.865 4.120 0.001 0.000 0.248 78 V C 2.526 178.520 176.094 -0.168 0.000 1.053 78 V CA 1.632 63.872 62.300 -0.101 0.000 1.027 78 V CB -0.577 31.196 31.823 -0.082 0.000 0.646 78 V HN 0.178 nan 8.190 nan 0.000 0.447 79 L N 0.385 121.470 121.223 -0.229 0.000 2.017 79 L HA -0.151 4.189 4.340 0.001 0.000 0.208 79 L C 2.580 179.261 176.870 -0.315 0.000 1.073 79 L CA 2.183 56.829 54.840 -0.324 0.000 0.745 79 L CB -0.787 40.990 42.059 -0.471 0.000 0.894 79 L HN 0.210 nan 8.230 nan 0.000 0.432 80 R N -0.470 119.816 120.500 -0.356 0.000 2.083 80 R HA -0.179 4.161 4.340 0.001 0.000 0.237 80 R C 2.186 178.374 176.300 -0.187 0.000 1.137 80 R CA 1.990 57.910 56.100 -0.300 0.000 0.951 80 R CB -0.247 29.842 30.300 -0.352 0.000 0.851 80 R HN 0.395 nan 8.270 nan 0.000 0.434 81 I N 1.794 122.270 120.570 -0.156 0.000 2.226 81 I HA -0.265 3.906 4.170 0.001 0.000 0.245 81 I C 1.825 177.856 176.117 -0.143 0.000 1.100 81 I CA 1.331 62.560 61.300 -0.118 0.000 1.374 81 I CB -1.481 36.465 38.000 -0.091 0.000 1.057 81 I HN 0.267 nan 8.210 nan 0.000 0.413 82 N N 1.046 119.640 118.700 -0.176 0.000 2.084 82 N HA -0.113 4.628 4.740 0.001 0.000 0.190 82 N C 2.048 177.401 175.510 -0.261 0.000 1.030 82 N CA 1.118 54.046 53.050 -0.204 0.000 0.849 82 N CB -0.420 37.935 38.487 -0.221 0.000 1.012 82 N HN 0.332 nan 8.380 nan 0.000 0.423 83 L N 0.686 121.738 121.223 -0.285 0.000 2.083 83 L HA -0.087 4.253 4.340 0.001 0.000 0.209 83 L C 2.431 179.148 176.870 -0.255 0.000 1.083 83 L CA 1.058 55.687 54.840 -0.352 0.000 0.752 83 L CB -0.575 41.341 42.059 -0.238 0.000 0.899 83 L HN 0.105 nan 8.230 nan 0.000 0.433 84 A N 0.448 123.171 122.820 -0.161 0.000 1.933 84 A HA -0.224 4.097 4.320 0.001 0.000 0.218 84 A C 2.547 180.066 177.584 -0.108 0.000 1.175 84 A CA 2.054 54.031 52.037 -0.100 0.000 0.628 84 A CB -0.646 18.311 19.000 -0.071 0.000 0.814 84 A HN 0.540 nan 8.150 nan 0.000 0.444 85 S N -0.126 115.494 115.700 -0.134 0.000 2.402 85 S HA -0.070 4.401 4.470 0.001 0.000 0.229 85 S C 1.857 176.374 174.600 -0.138 0.000 1.021 85 S CA 1.242 59.371 58.200 -0.118 0.000 0.974 85 S CB -0.683 62.447 63.200 -0.117 0.000 0.800 85 S HN 0.488 nan 8.310 nan 0.000 0.484 86 I N 1.329 121.769 120.570 -0.217 0.000 2.163 86 I HA -0.112 4.058 4.170 0.001 0.000 0.240 86 I C 2.403 178.429 176.117 -0.152 0.000 1.081 86 I CA 1.250 62.401 61.300 -0.248 0.000 1.353 86 I CB -0.370 37.319 38.000 -0.518 0.000 1.054 86 I HN 0.270 nan 8.210 nan 0.000 0.407 87 L N 0.188 121.332 121.223 -0.132 0.000 2.201 87 L HA -0.087 4.254 4.340 0.001 0.000 0.212 87 L C 1.853 178.717 176.870 -0.011 0.000 1.105 87 L CA 0.620 55.446 54.840 -0.023 0.000 0.775 87 L CB -0.637 41.439 42.059 0.028 0.000 0.913 87 L HN 0.446 nan 8.230 nan 0.000 0.440 88 A N 1.270 124.070 122.820 -0.033 0.000 5.308 88 A HA -0.374 3.947 4.320 0.001 0.000 0.321 88 A C 1.701 179.285 177.584 0.001 0.000 1.849 88 A CA 1.725 53.749 52.037 -0.021 0.000 0.713 88 A CB -1.514 17.474 19.000 -0.021 0.000 1.360 88 A HN 0.535 nan 8.150 nan 0.000 0.384 89 E N 0.519 120.723 120.200 0.006 0.000 2.478 89 E HA -0.065 4.286 4.350 0.001 0.000 0.198 89 E C 0.978 177.598 176.600 0.033 0.000 1.046 89 E CA 1.451 57.861 56.400 0.016 0.000 0.870 89 E CB -0.130 29.577 29.700 0.012 0.000 0.818 89 E HN 0.604 nan 8.360 nan 0.000 0.527 90 K N 0.788 121.212 120.400 0.040 0.000 2.374 90 K HA 0.044 4.364 4.320 0.001 0.000 0.196 90 K C 0.876 177.533 176.600 0.095 0.000 1.023 90 K CA 0.411 56.735 56.287 0.062 0.000 1.103 90 K CB 0.294 32.825 32.500 0.051 0.000 0.848 90 K HN 0.106 nan 8.250 nan 0.000 0.528 91 D N 1.957 122.408 120.400 0.085 0.000 2.149 91 D HA -0.112 4.529 4.640 0.001 0.000 0.201 91 D C 0.138 176.536 176.300 0.164 0.000 0.972 91 D CA 0.813 54.881 54.000 0.113 0.000 0.835 91 D CB 0.223 41.060 40.800 0.061 0.000 0.966 91 D HN 0.258 nan 8.370 nan 0.000 0.476 92 D N -0.696 119.774 120.400 0.117 0.000 2.283 92 D HA 0.209 4.849 4.640 0.001 0.000 0.248 92 D C -0.323 176.088 176.300 0.185 0.000 1.072 92 D CA -0.375 53.676 54.000 0.087 0.000 0.929 92 D CB 1.036 41.849 40.800 0.022 0.000 1.182 92 D HN 0.309 nan 8.370 nan 0.000 0.433 93 Y N -3.084 117.239 120.300 0.039 0.000 2.558 93 Y HA 0.509 5.059 4.550 0.001 0.000 0.333 93 Y C -1.457 174.464 175.900 0.035 0.000 1.125 93 Y CA -1.469 56.655 58.100 0.039 0.000 1.039 93 Y CB 0.620 39.108 38.460 0.047 0.000 1.331 93 Y HN 0.466 nan 8.280 nan 0.000 0.456 94 L N 0.585 121.881 121.223 0.122 0.000 2.289 94 L HA 1.037 5.378 4.340 0.001 0.000 0.285 94 L C -0.053 176.904 176.870 0.145 0.000 1.049 94 L CA -0.066 54.800 54.840 0.043 0.000 0.804 94 L CB -0.054 42.031 42.059 0.044 0.000 1.195 94 L HN 1.323 nan 8.230 nan 0.000 0.428 110 K N 0.889 121.034 120.400 -0.425 0.000 2.306 110 K HA 0.682 5.003 4.320 0.001 0.000 0.236 110 K C -0.783 175.553 176.600 -0.439 0.000 1.013 110 K CA -1.134 54.861 56.287 -0.486 0.000 0.857 110 K CB 1.827 33.869 32.500 -0.764 0.000 1.214 110 K HN 0.715 nan 8.250 nan 0.000 0.449 111 N N 0.222 118.828 118.700 -0.156 0.000 2.295 111 N HA 0.343 5.083 4.740 0.001 0.000 0.293 111 N C 0.969 176.603 175.510 0.208 0.000 1.040 111 N CA -0.422 52.650 53.050 0.037 0.000 0.840 111 N CB 1.752 40.258 38.487 0.033 0.000 1.468 111 N HN 0.392 nan 8.380 nan 0.000 0.478 112 I N 0.346 121.109 120.570 0.322 0.000 2.208 112 I HA -0.314 3.857 4.170 0.001 0.000 0.245 112 I C 2.148 178.400 176.117 0.226 0.000 1.097 112 I CA 1.298 62.788 61.300 0.316 0.000 1.363 112 I CB -0.263 37.900 38.000 0.271 0.000 1.051 112 I HN 0.636 nan 8.210 nan 0.000 0.413 113 S N 0.251 116.042 115.700 0.152 0.000 2.370 113 S HA -0.301 4.169 4.470 0.001 0.000 0.226 113 S C 1.898 176.536 174.600 0.063 0.000 1.033 113 S CA 1.711 59.958 58.200 0.077 0.000 1.011 113 S CB -0.571 62.628 63.200 -0.002 0.000 0.852 113 S HN 0.572 nan 8.310 nan 0.000 0.457 114 E N 1.217 121.473 120.200 0.094 0.000 2.072 114 E HA -0.176 4.174 4.350 0.001 0.000 0.191 114 E C 1.443 178.160 176.600 0.196 0.000 0.985 114 E CA 1.308 57.784 56.400 0.126 0.000 0.801 114 E CB -0.156 29.627 29.700 0.138 0.000 0.750 114 E HN 0.503 nan 8.360 nan 0.000 0.452 115 D N 0.679 121.209 120.400 0.217 0.000 2.104 115 D HA -0.181 4.460 4.640 0.001 0.000 0.194 115 D C 2.152 178.625 176.300 0.288 0.000 0.994 115 D CA 0.977 55.131 54.000 0.257 0.000 0.830 115 D CB -0.231 40.733 40.800 0.273 0.000 0.959 115 D HN 0.277 nan 8.370 nan 0.000 0.452 116 L N 0.695 122.085 121.223 0.278 0.000 2.083 116 L HA -0.130 4.211 4.340 0.001 0.000 0.209 116 L C 2.577 179.630 176.870 0.305 0.000 1.083 116 L CA 1.007 56.050 54.840 0.339 0.000 0.752 116 L CB -0.390 41.861 42.059 0.319 0.000 0.899 116 L HN -0.030 nan 8.230 nan 0.000 0.433 117 A N -0.194 122.716 122.820 0.150 0.000 1.930 117 A HA -0.202 4.118 4.320 0.001 0.000 0.217 117 A C 1.905 179.711 177.584 0.370 0.000 1.175 117 A CA 1.783 53.841 52.037 0.034 0.000 0.627 117 A CB -0.406 18.294 19.000 -0.500 0.000 0.815 117 A HN 0.336 nan 8.150 nan 0.000 0.443 118 D N 0.073 120.734 120.400 0.436 0.000 2.144 118 D HA -0.087 4.554 4.640 0.001 0.000 0.200 118 D C 1.844 178.384 176.300 0.400 0.000 0.978 118 D CA 1.031 55.308 54.000 0.462 0.000 0.833 118 D CB -0.301 40.714 40.800 0.359 0.000 0.961 118 D HN 0.528 nan 8.370 nan 0.000 0.470 119 I N 0.024 120.839 120.570 0.410 0.000 2.252 119 I HA -0.277 3.893 4.170 0.001 0.000 0.245 119 I C 2.346 178.673 176.117 0.349 0.000 1.102 119 I CA 0.788 62.321 61.300 0.388 0.000 1.385 119 I CB -0.271 37.981 38.000 0.420 0.000 1.064 119 I HN -0.024 nan 8.210 nan 0.000 0.414 120 Y N 1.661 122.177 120.300 0.359 0.000 2.165 120 Y HA -0.361 4.189 4.550 0.001 0.000 0.286 120 Y C 2.733 178.756 175.900 0.204 0.000 1.155 120 Y CA 2.090 60.371 58.100 0.301 0.000 1.164 120 Y CB -0.382 38.169 38.460 0.153 0.000 0.978 120 Y HN 0.171 nan 8.280 nan 0.000 0.513 121 Q N -0.030 119.965 119.800 0.325 0.000 2.077 121 Q HA -0.263 4.078 4.340 0.001 0.000 0.206 121 Q C 1.831 177.878 176.000 0.077 0.000 0.989 121 Q CA 2.198 58.139 55.803 0.229 0.000 0.853 121 Q CB -0.273 28.659 28.738 0.323 0.000 0.907 121 Q HN 0.535 nan 8.270 nan 0.000 0.418 122 D N -0.130 120.306 120.400 0.061 0.000 2.097 122 D HA -0.126 4.515 4.640 0.001 0.000 0.197 122 D C 1.985 178.202 176.300 -0.139 0.000 0.984 122 D CA 0.904 54.889 54.000 -0.024 0.000 0.826 122 D CB 0.043 40.800 40.800 -0.073 0.000 0.973 122 D HN 0.280 nan 8.370 nan 0.000 0.460 123 I N 1.092 121.498 120.570 -0.273 0.000 2.202 123 I HA -0.209 3.961 4.170 0.001 0.000 0.242 123 I C 2.360 178.390 176.117 -0.144 0.000 1.091 123 I CA 0.975 62.134 61.300 -0.235 0.000 1.368 123 I CB -0.972 36.892 38.000 -0.225 0.000 1.058 123 I HN -0.058 nan 8.210 nan 0.000 0.410 124 K N 1.538 121.741 120.400 -0.327 0.000 2.057 124 K HA -0.184 4.136 4.320 0.001 0.000 0.207 124 K C 1.654 178.154 176.600 -0.166 0.000 1.049 124 K CA 1.584 57.611 56.287 -0.433 0.000 0.931 124 K CB -0.313 31.631 32.500 -0.927 0.000 0.714 124 K HN 0.142 nan 8.250 nan 0.000 0.440 125 D N -0.522 119.869 120.400 -0.015 0.000 2.182 125 D HA -0.153 4.488 4.640 0.001 0.000 0.201 125 D C 1.588 178.007 176.300 0.199 0.000 0.986 125 D CA 0.891 54.982 54.000 0.152 0.000 0.847 125 D CB -0.216 40.684 40.800 0.166 0.000 0.942 125 D HN 0.248 nan 8.370 nan 0.000 0.467 126 F N 1.852 121.812 119.950 0.018 0.000 2.074 126 F HA -0.078 4.449 4.527 0.001 0.000 0.293 126 F C 2.126 177.955 175.800 0.047 0.000 1.116 126 F CA 1.080 59.102 58.000 0.037 0.000 1.212 126 F CB -0.736 38.261 39.000 -0.005 0.000 0.998 126 F HN -0.027 nan 8.300 nan 0.000 0.471 127 I N -1.790 118.446 120.570 -0.558 0.000 2.454 127 I HA -0.157 4.013 4.170 0.001 0.000 0.254 127 I C 2.365 178.327 176.117 -0.257 0.000 1.156 127 I CA 1.383 62.307 61.300 -0.627 0.000 1.433 127 I CB -1.188 36.571 38.000 -0.403 0.000 1.082 127 I HN 0.240 nan 8.210 nan 0.000 0.432 128 F N 2.522 122.309 119.950 -0.273 0.000 2.075 128 F HA -0.131 4.397 4.527 0.001 0.000 0.297 128 F C 2.214 177.956 175.800 -0.096 0.000 1.113 128 F CA 1.949 59.836 58.000 -0.188 0.000 1.218 128 F CB -0.709 38.189 39.000 -0.170 0.000 0.984 128 F HN -0.112 nan 8.300 nan 0.000 0.472 129 V N -0.080 119.685 119.914 -0.250 0.000 2.427 129 V HA -0.278 3.842 4.120 0.001 0.000 0.248 129 V C 2.288 178.243 176.094 -0.231 0.000 1.051 129 V CA 1.877 64.000 62.300 -0.294 0.000 1.048 129 V CB -1.070 30.734 31.823 -0.032 0.000 0.666 129 V HN 0.396 nan 8.190 nan 0.000 0.456 130 F N 0.777 120.505 119.950 -0.370 0.000 2.161 130 F HA -0.255 4.272 4.527 0.000 0.000 0.300 130 F C 2.527 178.170 175.800 -0.263 0.000 1.089 130 F CA 2.247 60.045 58.000 -0.338 0.000 1.282 130 F CB -0.168 38.485 39.000 -0.578 0.000 1.010 130 F HN 0.160 nan 8.300 nan 0.000 0.485 131 Q N 0.006 119.698 119.800 -0.181 0.000 2.297 131 Q HA -0.088 4.253 4.340 0.001 0.000 0.204 131 Q C 1.947 177.805 176.000 -0.236 0.000 0.962 131 Q CA 0.778 56.473 55.803 -0.181 0.000 0.879 131 Q CB -0.125 28.538 28.738 -0.126 0.000 0.947 131 Q HN 0.504 nan 8.270 nan 0.000 0.462 132 L N -0.645 120.387 121.223 -0.319 0.000 2.456 132 L HA 0.004 4.345 4.340 0.001 0.000 0.224 132 L C 1.412 178.161 176.870 -0.202 0.000 1.148 132 L CA 0.702 55.376 54.840 -0.277 0.000 0.825 132 L CB -0.464 41.394 42.059 -0.334 0.000 0.937 132 L HN 0.550 nan 8.230 nan 0.000 0.450 133 G N 0.737 109.397 108.800 -0.233 0.000 2.155 133 G HA2 -0.309 3.652 3.960 0.001 0.000 0.257 133 G HA3 -0.309 3.652 3.960 0.001 0.000 0.257 133 G C -0.051 174.758 174.900 -0.151 0.000 0.983 133 G CA 0.215 45.200 45.100 -0.191 0.000 0.676 133 G HN 0.216 nan 8.290 nan 0.000 0.528 134 L N 0.869 121.998 121.223 -0.155 0.000 2.255 134 L HA 0.616 4.957 4.340 0.001 0.000 0.289 134 L C 1.185 177.984 176.870 -0.118 0.000 1.046 134 L CA -0.449 54.328 54.840 -0.105 0.000 0.816 134 L CB 0.553 42.563 42.059 -0.081 0.000 1.197 134 L HN 0.064 nan 8.230 nan 0.000 0.427 135 N N 2.253 120.897 118.700 -0.093 0.000 2.069 135 N HA -0.283 4.457 4.740 0.001 0.000 0.196 135 N C 1.397 176.856 175.510 -0.085 0.000 1.024 135 N CA 1.922 54.908 53.050 -0.106 0.000 0.869 135 N CB -0.049 38.418 38.487 -0.034 0.000 1.035 135 N HN 0.824 nan 8.380 nan 0.000 0.434 136 E N 0.060 120.232 120.200 -0.047 0.000 2.051 136 E HA -0.118 4.233 4.350 0.001 0.000 0.192 136 E C 0.378 176.971 176.600 -0.012 0.000 0.991 136 E CA 1.283 57.669 56.400 -0.023 0.000 0.799 136 E CB -0.080 29.613 29.700 -0.011 0.000 0.748 136 E HN 0.511 nan 8.360 nan 0.000 0.449 140 D N 1.142 121.593 120.400 0.085 0.000 2.183 140 D HA -0.012 4.629 4.640 0.001 0.000 0.203 140 D C 1.986 178.367 176.300 0.136 0.000 0.969 140 D CA 1.707 55.758 54.000 0.087 0.000 0.842 140 D CB -0.086 40.753 40.800 0.065 0.000 0.957 140 D HN 0.503 nan 8.370 nan 0.000 0.484 141 S N 0.203 116.028 115.700 0.209 0.000 2.383 141 S HA -0.129 4.341 4.470 0.001 0.000 0.227 141 S C 1.941 176.761 174.600 0.366 0.000 1.026 141 S CA 0.475 58.866 58.200 0.319 0.000 0.981 141 S CB -0.475 62.957 63.200 0.387 0.000 0.818 141 S HN 0.213 nan 8.310 nan 0.000 0.472 142 L N 2.225 123.649 121.223 0.335 0.000 2.056 142 L HA 0.259 4.600 4.340 0.001 0.000 0.207 142 L C 2.651 179.468 176.870 -0.090 0.000 1.078 142 L CA 1.665 56.504 54.840 -0.002 0.000 0.749 142 L CB -1.351 40.782 42.059 0.123 0.000 0.901 142 L HN 0.327 nan 8.230 nan 0.000 0.433 143 A N -0.110 122.716 122.820 0.009 0.000 1.902 143 A HA -0.189 4.131 4.320 0.001 0.000 0.217 143 A C 2.285 179.876 177.584 0.012 0.000 1.181 143 A CA 2.175 54.208 52.037 -0.007 0.000 0.623 143 A CB -0.914 18.097 19.000 0.017 0.000 0.818 143 A HN 0.527 nan 8.150 nan 0.000 0.443 144 I N -1.050 119.553 120.570 0.054 0.000 2.179 144 I HA -0.296 3.875 4.170 0.001 0.000 0.242 144 I C 2.696 178.876 176.117 0.105 0.000 1.088 144 I CA 1.271 62.622 61.300 0.085 0.000 1.357 144 I CB -0.433 37.638 38.000 0.118 0.000 1.051 144 I HN 0.551 nan 8.210 nan 0.000 0.409 145 C N 0.566 119.904 119.300 0.062 0.000 2.429 145 C HA -0.209 4.252 4.460 0.001 0.000 0.277 145 C C 2.946 178.060 174.990 0.207 0.000 1.262 145 C CA 1.559 60.643 59.018 0.110 0.000 1.733 145 C CB -0.947 26.652 27.740 -0.235 0.000 2.010 145 C HN 0.542 nan 8.230 nan 0.000 0.483 146 Q N 0.138 119.926 119.800 -0.020 0.000 2.079 146 Q HA -0.220 4.120 4.340 0.001 0.000 0.200 146 Q C 2.255 178.267 176.000 0.020 0.000 0.974 146 Q CA 1.907 57.665 55.803 -0.075 0.000 0.840 146 Q CB -0.363 28.269 28.738 -0.178 0.000 0.898 146 Q HN 0.823 nan 8.270 nan 0.000 0.430 147 E N -0.196 120.027 120.200 0.037 0.000 2.110 147 E HA -0.193 4.157 4.350 0.001 0.000 0.193 147 E C 1.208 177.847 176.600 0.065 0.000 0.988 147 E CA 1.198 57.623 56.400 0.041 0.000 0.804 147 E CB 0.116 29.841 29.700 0.040 0.000 0.745 147 E HN 0.378 nan 8.360 nan 0.000 0.458 148 N N -0.115 118.670 118.700 0.142 0.000 2.463 148 N HA -0.066 4.674 4.740 0.001 0.000 0.181 148 N C 1.170 176.699 175.510 0.030 0.000 1.078 148 N CA 0.245 53.397 53.050 0.171 0.000 0.902 148 N CB -0.295 38.389 38.487 0.329 0.000 0.970 148 N HN 0.200 nan 8.380 nan 0.000 0.451 149 F N 1.707 121.472 119.950 -0.308 0.000 2.046 149 F HA -0.100 4.428 4.527 0.001 0.000 0.297 149 F C 2.227 177.670 175.800 -0.594 0.000 1.123 149 F CA 1.800 59.242 58.000 -0.930 0.000 1.199 149 F CB -0.846 37.694 39.000 -0.765 0.000 0.972 149 F HN 0.038 nan 8.300 nan 0.000 0.474 150 G N 0.668 109.226 108.800 -0.404 0.000 2.586 150 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 150 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 150 G C 1.557 176.258 174.900 -0.332 0.000 1.216 150 G CA 1.522 46.384 45.100 -0.397 0.000 0.786 150 G HN 0.452 nan 8.290 nan 0.000 0.583 151 L N -0.274 120.834 121.223 -0.192 0.000 2.616 151 L HA 0.390 4.731 4.340 0.001 0.000 0.229 151 L C 1.942 178.766 176.870 -0.076 0.000 1.110 151 L CA -0.262 54.507 54.840 -0.119 0.000 0.884 151 L CB 0.056 42.078 42.059 -0.061 0.000 1.115 151 L HN 0.180 nan 8.230 nan 0.000 0.481 152 L N -0.927 120.251 121.223 -0.075 0.000 3.194 152 L HA 0.095 4.436 4.340 0.001 0.000 0.183 152 L C 2.265 179.190 176.870 0.092 0.000 1.359 152 L CA 0.027 54.895 54.840 0.046 0.000 1.759 152 L CB -0.827 41.318 42.059 0.143 0.000 1.854 152 L HN 0.290 nan 8.230 nan 0.000 0.906 153 W N 1.201 122.535 121.300 0.058 0.000 2.402 153 W HA -0.010 4.650 4.660 0.000 0.000 0.286 153 W C 1.481 178.027 176.519 0.045 0.000 1.221 153 W CA 0.988 58.389 57.345 0.093 0.000 1.257 153 W CB -1.277 28.276 29.460 0.154 0.000 1.120 153 W HN 0.320 nan 8.180 nan 0.000 0.551 154 G N 1.334 109.683 108.800 -0.752 0.000 2.408 154 G HA2 -0.346 3.614 3.960 0.001 0.000 0.217 154 G HA3 -0.346 3.614 3.960 0.001 0.000 0.217 154 G C 1.518 176.186 174.900 -0.386 0.000 1.150 154 G CA 1.330 45.853 45.100 -0.961 0.000 0.776 154 G HN 0.351 nan 8.290 nan 0.000 0.542 155 Q N 0.711 120.318 119.800 -0.322 0.000 2.050 155 Q HA -0.005 4.336 4.340 0.001 0.000 0.202 155 Q C 2.434 178.419 176.000 -0.026 0.000 0.980 155 Q CA 1.693 57.405 55.803 -0.153 0.000 0.840 155 Q CB -0.256 28.410 28.738 -0.119 0.000 0.898 155 Q HN 0.457 nan 8.270 nan 0.000 0.424 156 K N -0.151 120.280 120.400 0.051 0.000 2.148 156 K HA -0.102 4.219 4.320 0.001 0.000 0.204 156 K C 2.123 178.812 176.600 0.147 0.000 1.050 156 K CA 1.111 57.479 56.287 0.135 0.000 0.942 156 K CB -0.249 32.376 32.500 0.208 0.000 0.724 156 K HN 0.271 nan 8.250 nan 0.000 0.446 157 L N 1.157 122.478 121.223 0.162 0.000 1.994 157 L HA -0.198 4.143 4.340 0.001 0.000 0.208 157 L C 2.269 179.175 176.870 0.061 0.000 1.071 157 L CA 1.335 56.281 54.840 0.177 0.000 0.745 157 L CB -0.295 41.942 42.059 0.296 0.000 0.892 157 L HN 0.056 nan 8.230 nan 0.000 0.431 158 V N -2.255 117.644 119.914 -0.025 0.000 2.490 158 V HA -0.192 3.928 4.120 0.001 0.000 0.250 158 V C 2.151 178.205 176.094 -0.066 0.000 1.061 158 V CA 1.938 64.166 62.300 -0.120 0.000 1.064 158 V CB -1.177 30.521 31.823 -0.208 0.000 0.670 158 V HN 0.480 nan 8.190 nan 0.000 0.461 159 N N 0.644 119.336 118.700 -0.013 0.000 2.142 159 N HA -0.045 4.695 4.740 0.001 0.000 0.186 159 N C 1.196 176.694 175.510 -0.020 0.000 1.023 159 N CA 1.442 54.499 53.050 0.010 0.000 0.852 159 N CB -0.774 37.766 38.487 0.088 0.000 0.998 159 N HN 0.581 nan 8.380 nan 0.000 0.424 163 A N 1.952 124.609 122.820 -0.272 0.000 1.877 163 A HA -0.031 4.290 4.320 0.001 0.000 0.216 163 A C 1.992 179.506 177.584 -0.117 0.000 1.186 163 A CA 1.413 53.222 52.037 -0.381 0.000 0.620 163 A CB -0.576 17.877 19.000 -0.913 0.000 0.822 163 A HN 0.267 nan 8.150 nan 0.000 0.443 164 L N -1.764 119.434 121.223 -0.042 0.000 2.046 164 L HA -0.194 4.146 4.340 0.001 0.000 0.208 164 L C 2.622 179.523 176.870 0.051 0.000 1.077 164 L CA 1.777 56.632 54.840 0.026 0.000 0.747 164 L CB -0.613 41.473 42.059 0.045 0.000 0.896 164 L HN 0.641 nan 8.230 nan 0.000 0.432 165 H N -0.074 119.006 119.070 0.016 0.000 2.353 165 H HA -0.204 4.353 4.556 0.001 0.000 0.300 165 H C 1.835 177.237 175.328 0.123 0.000 1.090 165 H CA 2.077 58.194 56.048 0.114 0.000 1.327 165 H CB 0.074 29.898 29.762 0.103 0.000 1.383 165 H HN 0.244 nan 8.280 nan 0.000 0.508 166 D N -0.927 119.551 120.400 0.130 0.000 2.117 166 D HA -0.137 4.503 4.640 0.001 0.000 0.197 166 D C 2.286 178.588 176.300 0.004 0.000 0.987 166 D CA 1.293 55.335 54.000 0.071 0.000 0.829 166 D CB 0.001 40.829 40.800 0.047 0.000 0.961 166 D HN 0.215 nan 8.370 nan 0.000 0.460 167 V N 0.440 120.345 119.914 -0.014 0.000 2.343 167 V HA -0.237 3.883 4.120 0.001 0.000 0.247 167 V C 2.265 178.297 176.094 -0.103 0.000 1.051 167 V CA 1.635 63.918 62.300 -0.028 0.000 1.036 167 V CB -0.369 31.456 31.823 0.003 0.000 0.654 167 V HN 0.197 nan 8.190 nan 0.000 0.451 168 K N -1.185 119.088 120.400 -0.212 0.000 2.076 168 K HA -0.124 4.196 4.320 0.001 0.000 0.204 168 K C 1.961 178.225 176.600 -0.561 0.000 1.051 168 K CA 1.650 57.667 56.287 -0.450 0.000 0.949 168 K CB -0.056 32.018 32.500 -0.711 0.000 0.726 168 K HN 0.535 nan 8.250 nan 0.000 0.443 169 Y N -0.366 119.805 120.300 -0.216 0.000 2.498 169 Y HA 0.249 4.799 4.550 0.001 0.000 0.259 169 Y C 1.379 177.223 175.900 -0.093 0.000 1.086 169 Y CA -0.301 57.688 58.100 -0.185 0.000 1.287 169 Y CB 0.316 38.584 38.460 -0.320 0.000 1.146 169 Y HN -0.066 nan 8.280 nan 0.000 0.523 170 S N 0.000 115.740 115.700 0.066 0.000 2.498 170 S HA 0.000 4.471 4.470 0.001 0.000 0.327 170 S CA 0.000 58.237 58.200 0.062 0.000 1.107 170 S CB 0.000 63.238 63.200 0.063 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517