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 3n7n_1_C DATA FIRST_RESID 8 DATA SEQUENCE KNSVKQQIDS ADLLVANLVN ENFVLSEKLD TKATEIKQLQ KQIDSLNAQV DATA SEQUENCE KELKTQTSQQ AENSEVIKDL YEYLCNVRVH KSYEDDSGLW FDISQGTHXX DATA SEQUENCE XXXXXXXIMD YKLGFVXXXX XVTEVIYAPV LKQRSTEELY SLQSKLPEYL DATA SEQUENCE FETLSFPLSS LNQFYNKIAK SL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.601 176.600 0.002 0.000 0.988 8 K CA 0.000 56.288 56.287 0.001 0.000 0.838 8 K CB 0.000 32.501 32.500 0.001 0.000 1.064 9 N N 1.601 120.302 118.700 0.001 0.000 2.223 9 N HA -0.144 4.594 4.740 -0.003 0.000 0.185 9 N C 2.047 177.558 175.510 0.002 0.000 1.016 9 N CA 1.911 54.962 53.050 0.002 0.000 0.863 9 N CB 0.174 38.662 38.487 0.001 0.000 0.983 9 N HN 0.617 nan 8.380 nan 0.000 0.429 10 S N 0.208 115.909 115.700 0.002 0.000 2.335 10 S HA -0.091 4.377 4.470 -0.003 0.000 0.216 10 S C 2.051 176.652 174.600 0.002 0.000 1.032 10 S CA 0.996 59.197 58.200 0.002 0.000 1.000 10 S CB -0.810 62.391 63.200 0.001 0.000 0.928 10 S HN 0.058 nan 8.310 nan 0.000 0.434 11 V N 2.509 122.424 119.914 0.002 0.000 2.370 11 V HA -0.222 3.897 4.120 -0.003 0.000 0.252 11 V C 2.868 178.964 176.094 0.003 0.000 1.068 11 V CA 2.388 64.689 62.300 0.002 0.000 1.061 11 V CB -0.761 31.063 31.823 0.002 0.000 0.656 11 V HN 0.567 nan 8.190 nan 0.000 0.455 12 K N -0.709 119.693 120.400 0.002 0.000 2.103 12 K HA -0.183 4.135 4.320 -0.003 0.000 0.204 12 K C 2.185 178.787 176.600 0.003 0.000 1.052 12 K CA 1.524 57.812 56.287 0.003 0.000 0.945 12 K CB -0.004 32.498 32.500 0.003 0.000 0.722 12 K HN 0.568 nan 8.250 nan 0.000 0.443 13 Q N 0.033 119.834 119.800 0.003 0.000 2.172 13 Q HA -0.122 4.217 4.340 -0.003 0.000 0.200 13 Q C 2.072 178.074 176.000 0.003 0.000 0.964 13 Q CA 1.089 56.894 55.803 0.003 0.000 0.855 13 Q CB 0.075 28.814 28.738 0.003 0.000 0.918 13 Q HN 0.317 nan 8.270 nan 0.000 0.444 14 Q N 0.774 120.575 119.800 0.003 0.000 1.941 14 Q HA -0.151 4.188 4.340 -0.003 0.000 0.201 14 Q C 2.071 178.074 176.000 0.004 0.000 0.982 14 Q CA 1.288 57.093 55.803 0.003 0.000 0.839 14 Q CB -0.083 28.656 28.738 0.002 0.000 0.904 14 Q HN 0.376 nan 8.270 nan 0.000 0.427 15 I N 1.458 122.030 120.570 0.004 0.000 2.248 15 I HA -0.326 3.842 4.170 -0.003 0.000 0.248 15 I C 1.805 177.926 176.117 0.006 0.000 1.107 15 I CA 1.232 62.535 61.300 0.005 0.000 1.373 15 I CB -0.356 37.647 38.000 0.005 0.000 1.055 15 I HN 0.269 nan 8.210 nan 0.000 0.418 16 D N 0.220 120.623 120.400 0.005 0.000 2.087 16 D HA -0.195 4.444 4.640 -0.003 0.000 0.192 16 D C 2.368 178.672 176.300 0.007 0.000 0.993 16 D CA 1.634 55.638 54.000 0.006 0.000 0.828 16 D CB -0.365 40.438 40.800 0.005 0.000 0.968 16 D HN 0.107 nan 8.370 nan 0.000 0.448 17 S N -0.517 115.186 115.700 0.006 0.000 2.383 17 S HA -0.206 4.263 4.470 -0.003 0.000 0.229 17 S C 1.932 176.536 174.600 0.007 0.000 1.030 17 S CA 1.508 59.711 58.200 0.006 0.000 1.002 17 S CB -0.320 62.883 63.200 0.005 0.000 0.829 17 S HN 0.311 nan 8.310 nan 0.000 0.467 18 A N 1.817 124.641 122.820 0.006 0.000 1.851 18 A HA -0.172 4.146 4.320 -0.003 0.000 0.216 18 A C 1.870 179.460 177.584 0.010 0.000 1.195 18 A CA 2.085 54.126 52.037 0.007 0.000 0.622 18 A CB -1.151 17.853 19.000 0.006 0.000 0.831 18 A HN 0.538 nan 8.150 nan 0.000 0.444 19 D N -0.371 120.036 120.400 0.011 0.000 2.133 19 D HA -0.160 4.478 4.640 -0.003 0.000 0.195 19 D C 1.841 178.152 176.300 0.018 0.000 0.997 19 D CA 1.467 55.476 54.000 0.015 0.000 0.840 19 D CB -0.583 40.226 40.800 0.014 0.000 0.947 19 D HN 0.375 nan 8.370 nan 0.000 0.452 20 L N 0.748 121.980 121.223 0.015 0.000 1.970 20 L HA -0.164 4.174 4.340 -0.003 0.000 0.212 20 L C 2.195 179.076 176.870 0.018 0.000 1.071 20 L CA 1.543 56.393 54.840 0.016 0.000 0.751 20 L CB -1.009 41.057 42.059 0.012 0.000 0.889 20 L HN 0.053 nan 8.230 nan 0.000 0.432 21 L N -0.880 120.351 121.223 0.014 0.000 2.043 21 L HA -0.175 4.164 4.340 -0.003 0.000 0.212 21 L C 2.343 179.222 176.870 0.015 0.000 1.075 21 L CA 2.071 56.919 54.840 0.012 0.000 0.752 21 L CB -0.774 41.289 42.059 0.007 0.000 0.891 21 L HN 0.202 nan 8.230 nan 0.000 0.432 22 V N 0.318 120.242 119.914 0.017 0.000 2.231 22 V HA -0.371 3.747 4.120 -0.003 0.000 0.248 22 V C 2.834 178.953 176.094 0.042 0.000 1.054 22 V CA 2.052 64.365 62.300 0.022 0.000 1.015 22 V CB -1.722 30.116 31.823 0.024 0.000 0.638 22 V HN 0.644 nan 8.190 nan 0.000 0.444 23 A N 0.409 123.260 122.820 0.052 0.000 1.883 23 A HA -0.273 4.045 4.320 -0.003 0.000 0.217 23 A C 2.069 179.703 177.584 0.083 0.000 1.186 23 A CA 2.297 54.380 52.037 0.077 0.000 0.624 23 A CB -0.797 18.236 19.000 0.055 0.000 0.822 23 A HN 0.620 nan 8.150 nan 0.000 0.444 24 N N 0.137 118.868 118.700 0.052 0.000 2.120 24 N HA -0.090 4.649 4.740 -0.003 0.000 0.188 24 N C 1.673 177.209 175.510 0.043 0.000 1.024 24 N CA 1.209 54.288 53.050 0.047 0.000 0.852 24 N CB -0.477 38.027 38.487 0.028 0.000 1.003 24 N HN 0.456 nan 8.380 nan 0.000 0.424 25 L N 0.615 121.852 121.223 0.023 0.000 2.046 25 L HA -0.104 4.235 4.340 -0.003 0.000 0.208 25 L C 2.104 178.948 176.870 -0.043 0.000 1.077 25 L CA 0.998 55.832 54.840 -0.010 0.000 0.747 25 L CB -0.494 41.553 42.059 -0.021 0.000 0.896 25 L HN 0.006 nan 8.230 nan 0.000 0.432 26 V N -0.154 119.757 119.914 -0.005 0.000 2.343 26 V HA -0.268 3.851 4.120 -0.003 0.000 0.247 26 V C 2.304 178.416 176.094 0.029 0.000 1.051 26 V CA 1.795 64.048 62.300 -0.079 0.000 1.036 26 V CB -0.743 31.226 31.823 0.243 0.000 0.654 26 V HN 0.487 nan 8.190 nan 0.000 0.451 27 N N 0.336 119.237 118.700 0.334 0.000 2.120 27 N HA -0.179 4.559 4.740 -0.003 0.000 0.188 27 N C 1.912 177.561 175.510 0.231 0.000 1.024 27 N CA 1.691 55.003 53.050 0.437 0.000 0.852 27 N CB -0.086 38.525 38.487 0.206 0.000 1.003 27 N HN 0.595 nan 8.380 nan 0.000 0.424 28 E N 0.007 120.254 120.200 0.078 0.000 2.077 28 E HA -0.142 4.207 4.350 -0.003 0.000 0.193 28 E C 1.624 178.205 176.600 -0.031 0.000 0.989 28 E CA 0.790 57.203 56.400 0.022 0.000 0.800 28 E CB -0.081 29.617 29.700 -0.003 0.000 0.746 28 E HN 0.294 nan 8.360 nan 0.000 0.452 29 N N 0.047 118.655 118.700 -0.153 0.000 2.120 29 N HA -0.145 4.594 4.740 -0.003 0.000 0.188 29 N C 1.393 176.761 175.510 -0.237 0.000 1.024 29 N CA 1.102 53.996 53.050 -0.261 0.000 0.852 29 N CB -0.137 38.087 38.487 -0.438 0.000 1.003 29 N HN 0.057 nan 8.380 nan 0.000 0.424 30 F N 0.181 120.131 119.950 -0.000 0.000 2.134 30 F HA -0.090 4.436 4.527 -0.003 0.000 0.299 30 F C 2.373 178.173 175.800 -0.000 0.000 1.097 30 F CA 0.709 58.709 58.000 -0.000 0.000 1.264 30 F CB -0.784 38.216 39.000 -0.000 0.000 1.001 30 F HN -0.108 nan 8.300 nan 0.000 0.479 31 V N -0.044 119.975 119.914 0.174 0.000 2.346 31 V HA -0.211 3.908 4.120 -0.003 0.000 0.244 31 V C 2.327 178.451 176.094 0.050 0.000 1.037 31 V CA 1.266 63.624 62.300 0.097 0.000 1.029 31 V CB -0.925 30.945 31.823 0.078 0.000 0.663 31 V HN 0.283 nan 8.190 nan 0.000 0.454 32 L N 0.417 121.654 121.223 0.024 0.000 2.017 32 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 32 L C 2.771 179.644 176.870 0.005 0.000 1.073 32 L CA 1.988 56.831 54.840 0.005 0.000 0.745 32 L CB -0.817 41.233 42.059 -0.015 0.000 0.894 32 L HN 0.385 nan 8.230 nan 0.000 0.432 33 S N -0.551 115.149 115.700 -0.000 0.000 2.400 33 S HA -0.200 4.268 4.470 -0.003 0.000 0.232 33 S C 1.811 176.424 174.600 0.022 0.000 1.025 33 S CA 1.503 59.705 58.200 0.003 0.000 0.993 33 S CB -0.112 63.084 63.200 -0.008 0.000 0.808 33 S HN 0.447 nan 8.310 nan 0.000 0.478 34 E N 0.812 121.035 120.200 0.038 0.000 2.051 34 E HA -0.105 4.244 4.350 -0.003 0.000 0.189 34 E C 2.152 178.767 176.600 0.024 0.000 0.979 34 E CA 1.160 57.582 56.400 0.036 0.000 0.803 34 E CB -0.126 29.602 29.700 0.047 0.000 0.761 34 E HN 0.714 nan 8.360 nan 0.000 0.451 35 K N 1.069 121.483 120.400 0.022 0.000 2.280 35 K HA -0.134 4.184 4.320 -0.003 0.000 0.202 35 K C 2.036 178.643 176.600 0.011 0.000 1.047 35 K CA 1.107 57.404 56.287 0.016 0.000 0.942 35 K CB -0.062 32.447 32.500 0.015 0.000 0.739 35 K HN 0.144 nan 8.250 nan 0.000 0.457 36 L N 0.604 121.832 121.223 0.009 0.000 2.298 36 L HA 0.016 4.355 4.340 -0.003 0.000 0.209 36 L C 1.960 178.833 176.870 0.006 0.000 1.084 36 L CA 1.015 55.858 54.840 0.005 0.000 0.816 36 L CB -0.021 42.039 42.059 0.001 0.000 0.967 36 L HN 0.091 nan 8.230 nan 0.000 0.460 37 D N -0.884 119.521 120.400 0.009 0.000 2.149 37 D HA -0.209 4.429 4.640 -0.003 0.000 0.201 37 D C 2.045 178.350 176.300 0.009 0.000 0.972 37 D CA 1.535 55.541 54.000 0.009 0.000 0.835 37 D CB 0.171 40.978 40.800 0.012 0.000 0.966 37 D HN 0.288 nan 8.370 nan 0.000 0.476 38 T N -0.817 113.743 114.554 0.010 0.000 3.007 38 T HA -0.079 4.270 4.350 -0.003 0.000 0.270 38 T C 1.613 176.317 174.700 0.007 0.000 1.107 38 T CA 0.941 63.046 62.100 0.009 0.000 1.118 38 T CB -0.047 68.827 68.868 0.010 0.000 0.889 38 T HN -0.029 nan 8.240 nan 0.000 0.506 39 K N 1.133 121.537 120.400 0.006 0.000 2.098 39 K HA 0.294 4.613 4.320 -0.003 0.000 0.203 39 K C 2.499 179.101 176.600 0.004 0.000 1.051 39 K CA 1.086 57.376 56.287 0.004 0.000 0.957 39 K CB -1.002 31.500 32.500 0.004 0.000 0.738 39 K HN 0.387 nan 8.250 nan 0.000 0.447 40 A N 1.647 124.470 122.820 0.004 0.000 2.234 40 A HA -0.143 4.176 4.320 -0.003 0.000 0.216 40 A C 2.171 179.757 177.584 0.003 0.000 1.167 40 A CA 2.171 54.210 52.037 0.003 0.000 0.698 40 A CB -0.822 18.179 19.000 0.003 0.000 0.779 40 A HN 0.531 nan 8.150 nan 0.000 0.475 41 T N -3.456 111.101 114.554 0.004 0.000 2.983 41 T HA 0.043 4.391 4.350 -0.003 0.000 0.250 41 T C 1.550 176.252 174.700 0.003 0.000 1.037 41 T CA 0.938 63.041 62.100 0.004 0.000 1.142 41 T CB -0.281 68.590 68.868 0.005 0.000 0.876 41 T HN 0.507 nan 8.240 nan 0.000 0.455 42 E N 0.566 120.768 120.200 0.003 0.000 2.204 42 E HA 0.001 4.349 4.350 -0.003 0.000 0.195 42 E C 1.967 178.568 176.600 0.002 0.000 0.990 42 E CA 0.875 57.277 56.400 0.003 0.000 0.821 42 E CB -0.246 29.456 29.700 0.003 0.000 0.750 42 E HN 0.587 nan 8.360 nan 0.000 0.477 43 I N 0.824 121.396 120.570 0.002 0.000 2.252 43 I HA -0.252 3.916 4.170 -0.003 0.000 0.245 43 I C 2.191 178.309 176.117 0.002 0.000 1.102 43 I CA 1.177 62.478 61.300 0.002 0.000 1.385 43 I CB 0.163 38.164 38.000 0.001 0.000 1.064 43 I HN -0.104 nan 8.210 nan 0.000 0.414 44 K N 0.764 121.165 120.400 0.002 0.000 2.057 44 K HA -0.202 4.117 4.320 -0.003 0.000 0.207 44 K C 2.087 178.688 176.600 0.002 0.000 1.049 44 K CA 1.678 57.966 56.287 0.002 0.000 0.931 44 K CB -0.335 32.166 32.500 0.002 0.000 0.714 44 K HN 0.396 nan 8.250 nan 0.000 0.440 45 Q N -0.222 119.580 119.800 0.002 0.000 2.084 45 Q HA -0.022 4.317 4.340 -0.003 0.000 0.202 45 Q C 1.986 177.987 176.000 0.002 0.000 0.978 45 Q CA 1.393 57.197 55.803 0.002 0.000 0.844 45 Q CB -0.076 28.663 28.738 0.002 0.000 0.898 45 Q HN 0.221 nan 8.270 nan 0.000 0.426 46 L N -0.070 121.154 121.223 0.002 0.000 2.046 46 L HA -0.236 4.102 4.340 -0.003 0.000 0.208 46 L C 2.464 179.335 176.870 0.001 0.000 1.077 46 L CA 1.452 56.292 54.840 0.001 0.000 0.747 46 L CB -0.544 41.516 42.059 0.001 0.000 0.896 46 L HN 0.344 nan 8.230 nan 0.000 0.432 47 Q N 0.304 120.105 119.800 0.001 0.000 2.084 47 Q HA -0.184 4.154 4.340 -0.003 0.000 0.202 47 Q C 2.286 178.286 176.000 0.001 0.000 0.978 47 Q CA 1.516 57.319 55.803 0.001 0.000 0.844 47 Q CB 0.166 28.904 28.738 0.001 0.000 0.898 47 Q HN 0.290 nan 8.270 nan 0.000 0.426 48 K N -0.148 120.253 120.400 0.001 0.000 2.057 48 K HA -0.203 4.116 4.320 -0.003 0.000 0.207 48 K C 2.147 178.747 176.600 0.001 0.000 1.049 48 K CA 1.391 57.678 56.287 0.001 0.000 0.931 48 K CB -0.075 32.426 32.500 0.001 0.000 0.714 48 K HN 0.334 nan 8.250 nan 0.000 0.440 49 Q N 0.827 120.628 119.800 0.001 0.000 2.050 49 Q HA -0.104 4.234 4.340 -0.003 0.000 0.202 49 Q C 2.176 178.177 176.000 0.001 0.000 0.980 49 Q CA 1.066 56.869 55.803 0.001 0.000 0.840 49 Q CB 0.010 28.749 28.738 0.001 0.000 0.898 49 Q HN 0.272 nan 8.270 nan 0.000 0.424 50 I N 1.244 121.814 120.570 0.001 0.000 2.118 50 I HA -0.357 3.811 4.170 -0.003 0.000 0.241 50 I C 1.626 177.744 176.117 0.001 0.000 1.070 50 I CA 1.570 62.871 61.300 0.001 0.000 1.327 50 I CB -0.407 37.594 38.000 0.001 0.000 1.034 50 I HN 0.313 nan 8.210 nan 0.000 0.405 51 D N 0.067 120.468 120.400 0.001 0.000 2.149 51 D HA -0.189 4.449 4.640 -0.003 0.000 0.198 51 D C 2.241 178.541 176.300 0.001 0.000 0.990 51 D CA 1.712 55.713 54.000 0.001 0.000 0.839 51 D CB -0.340 40.460 40.800 0.001 0.000 0.948 51 D HN 0.311 nan 8.370 nan 0.000 0.460 52 S N 0.257 115.958 115.700 0.001 0.000 2.356 52 S HA -0.105 4.363 4.470 -0.003 0.000 0.223 52 S C 2.162 176.762 174.600 0.001 0.000 1.032 52 S CA 0.607 58.807 58.200 0.001 0.000 1.005 52 S CB -0.352 62.848 63.200 0.001 0.000 0.867 52 S HN 0.211 nan 8.310 nan 0.000 0.449 53 L N 1.248 122.471 121.223 0.001 0.000 2.083 53 L HA -0.114 4.224 4.340 -0.003 0.000 0.209 53 L C 2.503 179.374 176.870 0.001 0.000 1.083 53 L CA 1.493 56.333 54.840 0.001 0.000 0.752 53 L CB -1.105 40.955 42.059 0.001 0.000 0.899 53 L HN 0.356 nan 8.230 nan 0.000 0.433 54 N N 0.452 119.153 118.700 0.001 0.000 2.104 54 N HA -0.157 4.581 4.740 -0.003 0.000 0.190 54 N C 1.867 177.377 175.510 0.001 0.000 1.024 54 N CA 1.595 54.645 53.050 0.001 0.000 0.853 54 N CB -0.340 38.147 38.487 0.001 0.000 1.008 54 N HN 0.315 nan 8.380 nan 0.000 0.424 55 A N 0.923 123.743 122.820 0.001 0.000 1.835 55 A HA -0.245 4.074 4.320 -0.003 0.000 0.215 55 A C 2.152 179.737 177.584 0.001 0.000 1.199 55 A CA 1.903 53.940 52.037 0.001 0.000 0.615 55 A CB -1.090 17.910 19.000 0.001 0.000 0.838 55 A HN 0.420 nan 8.150 nan 0.000 0.444 56 Q N -0.466 119.334 119.800 0.001 0.000 2.118 56 Q HA -0.212 4.126 4.340 -0.003 0.000 0.211 56 Q C 1.975 177.975 176.000 0.001 0.000 0.998 56 Q CA 2.640 58.443 55.803 0.001 0.000 0.872 56 Q CB -0.431 28.307 28.738 0.001 0.000 0.925 56 Q HN 0.346 nan 8.270 nan 0.000 0.414 57 V N 0.673 120.588 119.914 0.001 0.000 2.255 57 V HA -0.314 3.805 4.120 -0.003 0.000 0.247 57 V C 2.362 178.456 176.094 0.001 0.000 1.051 57 V CA 2.389 64.689 62.300 0.001 0.000 1.018 57 V CB -0.456 31.367 31.823 0.001 0.000 0.641 57 V HN 0.404 nan 8.190 nan 0.000 0.445 58 K N -0.615 119.785 120.400 0.001 0.000 2.063 58 K HA -0.232 4.087 4.320 -0.003 0.000 0.208 58 K C 2.051 178.652 176.600 0.001 0.000 1.048 58 K CA 2.000 58.288 56.287 0.001 0.000 0.928 58 K CB -0.166 32.335 32.500 0.001 0.000 0.713 58 K HN 0.518 nan 8.250 nan 0.000 0.442 59 E N -0.146 120.055 120.200 0.001 0.000 2.427 59 E HA -0.109 4.239 4.350 -0.003 0.000 0.196 59 E C 1.070 177.671 176.600 0.001 0.000 1.028 59 E CA 0.181 56.582 56.400 0.001 0.000 0.864 59 E CB 0.261 29.961 29.700 0.001 0.000 0.813 59 E HN 0.069 nan 8.360 nan 0.000 0.514 60 L N 0.051 121.275 121.223 0.001 0.000 2.585 60 L HA 0.097 4.435 4.340 -0.003 0.000 0.226 60 L C 1.470 178.341 176.870 0.002 0.000 1.113 60 L CA 1.062 55.903 54.840 0.001 0.000 0.876 60 L CB 0.261 42.321 42.059 0.001 0.000 1.072 60 L HN -0.177 nan 8.230 nan 0.000 0.468 61 K N -1.884 118.517 120.400 0.002 0.000 2.166 61 K HA 0.046 4.365 4.320 -0.003 0.000 0.201 61 K C 1.758 178.360 176.600 0.002 0.000 1.052 61 K CA 1.217 57.505 56.287 0.002 0.000 0.969 61 K CB 0.244 32.745 32.500 0.002 0.000 0.761 61 K HN 0.216 nan 8.250 nan 0.000 0.459 62 T N 0.969 115.525 114.554 0.002 0.000 2.770 62 T HA -0.109 4.240 4.350 -0.003 0.000 0.263 62 T C 1.700 176.402 174.700 0.003 0.000 1.039 62 T CA 1.022 63.124 62.100 0.002 0.000 1.142 62 T CB -0.126 68.743 68.868 0.002 0.000 0.868 62 T HN 0.209 nan 8.240 nan 0.000 0.435 63 Q N 0.816 120.617 119.800 0.002 0.000 2.096 63 Q HA -0.130 4.209 4.340 -0.003 0.000 0.204 63 Q C 2.789 178.791 176.000 0.003 0.000 0.982 63 Q CA 1.888 57.693 55.803 0.002 0.000 0.850 63 Q CB -0.484 28.255 28.738 0.002 0.000 0.901 63 Q HN 0.726 nan 8.270 nan 0.000 0.422 64 T N -2.208 112.348 114.554 0.003 0.000 2.737 64 T HA -0.130 4.218 4.350 -0.003 0.000 0.265 64 T C 2.050 176.753 174.700 0.004 0.000 1.038 64 T CA 1.403 63.505 62.100 0.003 0.000 1.144 64 T CB -0.417 68.453 68.868 0.003 0.000 0.866 64 T HN 0.143 nan 8.240 nan 0.000 0.434 65 S N 1.135 116.838 115.700 0.004 0.000 2.355 65 S HA -0.145 4.323 4.470 -0.003 0.000 0.222 65 S C 2.358 176.962 174.600 0.006 0.000 1.031 65 S CA 1.280 59.483 58.200 0.005 0.000 0.993 65 S CB -0.528 62.675 63.200 0.005 0.000 0.859 65 S HN 0.684 nan 8.310 nan 0.000 0.453 66 Q N 0.310 120.113 119.800 0.005 0.000 2.079 66 Q HA -0.135 4.203 4.340 -0.003 0.000 0.200 66 Q C 2.461 178.465 176.000 0.006 0.000 0.974 66 Q CA 1.336 57.142 55.803 0.005 0.000 0.840 66 Q CB -0.277 28.463 28.738 0.003 0.000 0.898 66 Q HN 0.604 nan 8.270 nan 0.000 0.430 67 Q N 0.347 120.150 119.800 0.006 0.000 2.050 67 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 67 Q C 2.018 178.024 176.000 0.009 0.000 0.980 67 Q CA 1.552 57.359 55.803 0.006 0.000 0.840 67 Q CB -0.077 28.665 28.738 0.006 0.000 0.898 67 Q HN 0.377 nan 8.270 nan 0.000 0.424 68 A N 0.944 123.769 122.820 0.009 0.000 1.898 68 A HA -0.174 4.145 4.320 -0.003 0.000 0.216 68 A C 1.966 179.559 177.584 0.015 0.000 1.181 68 A CA 1.531 53.575 52.037 0.012 0.000 0.620 68 A CB -0.587 18.419 19.000 0.009 0.000 0.819 68 A HN 0.431 nan 8.150 nan 0.000 0.442 69 E N 0.951 121.159 120.200 0.013 0.000 2.077 69 E HA -0.205 4.144 4.350 -0.003 0.000 0.193 69 E C 1.484 178.093 176.600 0.015 0.000 0.989 69 E CA 1.551 57.960 56.400 0.015 0.000 0.800 69 E CB -0.394 29.314 29.700 0.012 0.000 0.746 69 E HN 0.547 nan 8.360 nan 0.000 0.452 70 N N 0.438 119.144 118.700 0.010 0.000 2.166 70 N HA -0.090 4.648 4.740 -0.003 0.000 0.186 70 N C 1.974 177.489 175.510 0.009 0.000 1.019 70 N CA 1.372 54.425 53.050 0.006 0.000 0.856 70 N CB -0.600 37.888 38.487 0.002 0.000 0.993 70 N HN 0.038 nan 8.380 nan 0.000 0.426 71 S N 1.079 116.788 115.700 0.016 0.000 2.368 71 S HA -0.107 4.362 4.470 -0.003 0.000 0.225 71 S C 1.705 176.326 174.600 0.035 0.000 1.030 71 S CA 0.959 59.175 58.200 0.027 0.000 0.999 71 S CB -0.212 63.007 63.200 0.030 0.000 0.844 71 S HN 0.448 nan 8.310 nan 0.000 0.459 72 E N 0.653 120.872 120.200 0.033 0.000 2.118 72 E HA -0.128 4.220 4.350 -0.003 0.000 0.195 72 E C 2.060 178.687 176.600 0.046 0.000 0.992 72 E CA 1.270 57.694 56.400 0.041 0.000 0.804 72 E CB -0.295 29.427 29.700 0.036 0.000 0.741 72 E HN 0.271 nan 8.360 nan 0.000 0.458 73 V N 1.564 121.497 119.914 0.031 0.000 2.295 73 V HA -0.261 3.857 4.120 -0.003 0.000 0.246 73 V C 2.243 178.339 176.094 0.004 0.000 1.049 73 V CA 1.543 63.858 62.300 0.025 0.000 1.024 73 V CB -0.405 31.421 31.823 0.005 0.000 0.648 73 V HN 0.298 nan 8.190 nan 0.000 0.447 74 I N 0.069 120.625 120.570 -0.022 0.000 2.252 74 I HA -0.238 3.931 4.170 -0.003 0.000 0.245 74 I C 2.604 178.701 176.117 -0.033 0.000 1.102 74 I CA 1.780 63.021 61.300 -0.097 0.000 1.385 74 I CB -0.567 37.394 38.000 -0.065 0.000 1.064 74 I HN 0.364 nan 8.210 nan 0.000 0.414 75 K N 1.135 121.579 120.400 0.072 0.000 2.057 75 K HA -0.221 4.098 4.320 -0.003 0.000 0.206 75 K C 1.520 178.184 176.600 0.107 0.000 1.050 75 K CA 1.834 58.202 56.287 0.134 0.000 0.935 75 K CB -0.082 32.473 32.500 0.092 0.000 0.715 75 K HN 0.186 nan 8.250 nan 0.000 0.439 76 D N 1.124 121.576 120.400 0.087 0.000 2.178 76 D HA -0.137 4.502 4.640 -0.003 0.000 0.202 76 D C 1.907 178.349 176.300 0.237 0.000 0.974 76 D CA 0.645 54.719 54.000 0.123 0.000 0.841 76 D CB -0.093 40.828 40.800 0.202 0.000 0.953 76 D HN 0.195 nan 8.370 nan 0.000 0.478 77 L N 0.020 121.335 121.223 0.153 0.000 1.961 77 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 77 L C 2.097 179.057 176.870 0.150 0.000 1.072 77 L CA 1.625 56.540 54.840 0.125 0.000 0.749 77 L CB -0.982 41.010 42.059 -0.112 0.000 0.889 77 L HN -0.056 nan 8.230 nan 0.000 0.432 78 Y N 0.913 121.258 120.300 0.075 0.000 2.096 78 Y HA -0.346 4.202 4.550 -0.003 0.000 0.278 78 Y C 2.831 178.743 175.900 0.020 0.000 1.192 78 Y CA 2.002 60.125 58.100 0.039 0.000 1.143 78 Y CB -1.025 37.442 38.460 0.012 0.000 0.963 78 Y HN 0.504 nan 8.280 nan 0.000 0.505 79 E N -0.745 119.536 120.200 0.136 0.000 2.118 79 E HA -0.259 4.090 4.350 -0.003 0.000 0.195 79 E C 1.711 178.263 176.600 -0.080 0.000 0.992 79 E CA 1.634 58.012 56.400 -0.038 0.000 0.804 79 E CB -0.405 29.187 29.700 -0.180 0.000 0.741 79 E HN 0.601 nan 8.360 nan 0.000 0.458 80 Y N -0.351 119.994 120.300 0.076 0.000 2.457 80 Y HA -0.029 4.520 4.550 -0.003 0.000 0.292 80 Y C 2.016 177.956 175.900 0.067 0.000 1.125 80 Y CA 0.802 58.936 58.100 0.057 0.000 1.254 80 Y CB 0.123 38.604 38.460 0.035 0.000 1.012 80 Y HN 0.159 nan 8.280 nan 0.000 0.555 81 L N -2.605 118.750 121.223 0.220 0.000 2.575 81 L HA 0.209 4.547 4.340 -0.003 0.000 0.228 81 L C 1.040 178.013 176.870 0.172 0.000 1.075 81 L CA 1.101 56.049 54.840 0.180 0.000 0.867 81 L CB 0.184 42.346 42.059 0.172 0.000 1.097 81 L HN 0.050 nan 8.230 nan 0.000 0.485 82 C N 0.341 119.747 119.300 0.176 0.000 3.336 82 C HA 0.358 4.817 4.460 -0.003 0.000 0.291 82 C C 1.174 176.266 174.990 0.171 0.000 1.363 82 C CA -0.100 59.028 59.018 0.183 0.000 1.737 82 C CB -1.682 26.130 27.740 0.120 0.000 2.274 82 C HN 0.718 nan 8.230 nan 0.000 0.663 83 N N 0.141 118.909 118.700 0.114 0.000 2.693 83 N HA -0.192 4.546 4.740 -0.003 0.000 0.249 83 N C -0.485 175.071 175.510 0.077 0.000 1.119 83 N CA 0.696 53.793 53.050 0.078 0.000 0.717 83 N CB -0.467 38.065 38.487 0.076 0.000 1.071 83 N HN 0.458 nan 8.380 nan 0.000 0.555 84 V N 0.022 119.974 119.914 0.064 0.000 2.623 84 V HA 0.542 4.660 4.120 -0.003 0.000 0.304 84 V C -0.942 175.127 176.094 -0.041 0.000 1.054 84 V CA -0.723 61.593 62.300 0.026 0.000 0.882 84 V CB 1.870 33.738 31.823 0.075 0.000 1.002 84 V HN 0.079 nan 8.190 nan 0.000 0.424 85 R N 4.275 124.712 120.500 -0.106 0.000 2.534 85 R HA 0.629 4.967 4.340 -0.003 0.000 0.301 85 R C -1.389 174.764 176.300 -0.245 0.000 0.961 85 R CA -0.670 55.345 56.100 -0.142 0.000 0.871 85 R CB 2.338 32.559 30.300 -0.132 0.000 1.170 85 R HN 0.612 nan 8.270 nan 0.000 0.446 86 V N 5.869 125.701 119.914 -0.137 0.000 2.372 86 V HA 0.036 4.155 4.120 -0.003 0.000 0.261 86 V C 1.087 177.149 176.094 -0.054 0.000 1.055 86 V CA -0.076 62.170 62.300 -0.090 0.000 0.930 86 V CB 0.670 32.511 31.823 0.030 0.000 1.031 86 V HN 0.770 nan 8.190 nan 0.000 0.479 87 H N 4.135 123.225 119.070 0.032 0.000 2.270 87 H HA 0.017 4.572 4.556 -0.002 0.000 0.299 87 H C 0.806 176.144 175.328 0.016 0.000 1.077 87 H CA 1.254 57.317 56.048 0.024 0.000 1.294 87 H CB 0.286 30.067 29.762 0.031 0.000 1.371 87 H HN 0.567 nan 8.280 nan 0.000 0.491 88 K N -0.330 120.166 120.400 0.159 0.000 2.175 88 K HA 0.513 4.832 4.320 -0.003 0.000 0.257 88 K C -0.765 175.778 176.600 -0.096 0.000 1.026 88 K CA -0.787 55.537 56.287 0.062 0.000 0.866 88 K CB 2.192 34.769 32.500 0.127 0.000 1.474 88 K HN 0.162 nan 8.250 nan 0.000 0.442 89 S N -0.160 115.485 115.700 -0.092 0.000 2.605 89 S HA 0.445 4.914 4.470 -0.003 0.000 0.279 89 S C -1.341 173.254 174.600 -0.007 0.000 1.166 89 S CA -1.029 56.979 58.200 -0.320 0.000 0.975 89 S CB -0.105 62.667 63.200 -0.713 0.000 1.111 89 S HN 0.611 nan 8.310 nan 0.000 0.465 90 Y N 0.488 120.768 120.300 -0.033 0.000 2.621 90 Y HA 0.840 5.389 4.550 -0.002 0.000 0.334 90 Y C 0.045 176.009 175.900 0.108 0.000 1.074 90 Y CA -1.076 57.039 58.100 0.025 0.000 1.149 90 Y CB 1.195 39.665 38.460 0.018 0.000 1.302 90 Y HN 0.806 nan 8.280 nan 0.000 0.501 91 E N 0.554 120.885 120.200 0.218 0.000 2.914 91 E HA 0.189 4.538 4.350 -0.003 0.000 0.246 91 E C -1.695 175.016 176.600 0.185 0.000 1.146 91 E CA -0.753 55.757 56.400 0.182 0.000 0.803 91 E CB 0.226 29.988 29.700 0.102 0.000 1.409 91 E HN 0.590 nan 8.360 nan 0.000 0.392 92 D N 4.935 125.473 120.400 0.230 0.000 2.455 92 D HA 0.065 4.704 4.640 -0.003 0.000 0.234 92 D C 0.052 176.435 176.300 0.139 0.000 1.224 92 D CA 0.336 54.426 54.000 0.150 0.000 0.999 92 D CB 0.396 41.252 40.800 0.093 0.000 1.072 92 D HN 0.479 nan 8.370 nan 0.000 0.514 93 D N 0.130 120.593 120.400 0.105 0.000 3.996 93 D HA -0.238 4.401 4.640 -0.003 0.000 0.140 93 D C 0.384 176.754 176.300 0.117 0.000 0.829 93 D CA 1.232 55.285 54.000 0.089 0.000 1.111 93 D CB -1.137 39.708 40.800 0.075 0.000 0.516 93 D HN 0.402 nan 8.370 nan 0.000 0.517 94 S N 1.355 117.130 115.700 0.125 0.000 2.430 94 S HA 0.451 4.919 4.470 -0.003 0.000 0.282 94 S C 0.363 175.096 174.600 0.221 0.000 1.186 94 S CA 0.945 59.227 58.200 0.137 0.000 1.060 94 S CB -0.251 63.014 63.200 0.109 0.000 0.966 94 S HN 1.312 nan 8.310 nan 0.000 0.501 95 G N 3.732 112.648 108.800 0.192 0.000 2.911 95 G HA2 -0.040 3.919 3.960 -0.003 0.000 0.686 95 G HA3 -0.040 3.919 3.960 -0.003 0.000 0.686 95 G C -1.136 173.936 174.900 0.286 0.000 1.136 95 G CA -0.588 44.630 45.100 0.198 0.000 0.764 95 G HN 0.978 nan 8.290 nan 0.000 0.626 96 L N 0.131 121.433 121.223 0.132 0.000 2.352 96 L HA 0.940 5.278 4.340 -0.003 0.000 0.269 96 L C -0.134 176.797 176.870 0.101 0.000 1.034 96 L CA -0.988 53.969 54.840 0.194 0.000 0.806 96 L CB 1.415 43.555 42.059 0.135 0.000 1.244 96 L HN 0.604 nan 8.230 nan 0.000 0.447 97 W N 0.809 122.045 121.300 -0.107 0.000 3.032 97 W HA 0.689 5.349 4.660 -0.001 0.000 0.335 97 W C -1.227 175.395 176.519 0.172 0.000 1.154 97 W CA -0.405 56.880 57.345 -0.100 0.000 1.204 97 W CB 1.360 30.340 29.460 -0.799 0.000 1.416 97 W HN 0.098 nan 8.180 nan 0.000 0.521 98 F N 1.826 121.788 119.950 0.020 0.000 2.557 98 F HA 0.259 4.785 4.527 -0.002 0.000 0.316 98 F C 0.327 176.215 175.800 0.147 0.000 1.141 98 F CA -1.356 56.674 58.000 0.050 0.000 0.922 98 F CB 1.636 40.627 39.000 -0.016 0.000 1.194 98 F HN 0.066 nan 8.300 nan 0.000 0.443 99 D N 3.500 124.109 120.400 0.348 0.000 2.357 99 D HA 0.444 5.082 4.640 -0.003 0.000 0.242 99 D C -0.211 176.119 176.300 0.050 0.000 1.153 99 D CA 0.446 54.599 54.000 0.255 0.000 0.918 99 D CB 1.700 42.700 40.800 0.333 0.000 1.181 99 D HN 0.201 nan 8.370 nan 0.000 0.435 100 I N 0.084 120.551 120.570 -0.171 0.000 2.827 100 I HA 0.148 4.317 4.170 -0.003 0.000 0.298 100 I C -0.594 175.251 176.117 -0.453 0.000 1.235 100 I CA -0.518 60.527 61.300 -0.425 0.000 1.021 100 I CB 2.024 39.634 38.000 -0.651 0.000 1.259 100 I HN 0.102 nan 8.210 nan 0.000 0.427 101 S N 3.918 119.375 115.700 -0.406 0.000 2.707 101 S HA 0.466 4.935 4.470 -0.003 0.000 0.303 101 S C -0.716 173.814 174.600 -0.118 0.000 1.132 101 S CA -0.494 57.583 58.200 -0.204 0.000 1.046 101 S CB 2.041 65.184 63.200 -0.095 0.000 1.004 101 S HN 0.646 nan 8.310 nan 0.000 0.483 102 Q N 2.327 122.110 119.800 -0.029 0.000 2.399 102 Q HA 0.803 5.142 4.340 -0.003 0.000 0.276 102 Q C -0.099 175.933 176.000 0.054 0.000 1.098 102 Q CA -0.345 55.490 55.803 0.053 0.000 0.827 102 Q CB 1.806 30.639 28.738 0.159 0.000 1.386 102 Q HN 0.919 nan 8.270 nan 0.000 0.443 103 G N 0.400 109.225 108.800 0.042 0.000 2.331 103 G HA2 0.052 4.010 3.960 -0.003 0.000 0.402 103 G HA3 0.052 4.010 3.960 -0.003 0.000 0.402 103 G C -1.070 173.841 174.900 0.018 0.000 1.275 103 G CA -0.364 44.748 45.100 0.020 0.000 1.003 103 G HN 0.930 nan 8.290 nan 0.000 0.500 104 T N -2.984 111.578 114.554 0.012 0.000 2.807 104 T HA 0.780 5.128 4.350 -0.003 0.000 0.279 104 T C 0.900 175.611 174.700 0.018 0.000 0.993 104 T CA 1.349 63.459 62.100 0.016 0.000 0.970 104 T CB 0.499 69.374 68.868 0.012 0.000 0.950 104 T HN 2.670 nan 8.240 nan 0.000 0.441 116 M N 6.061 125.707 119.600 0.078 0.000 2.085 116 M HA 0.496 4.974 4.480 -0.003 0.000 0.309 116 M C -1.694 174.713 176.300 0.179 0.000 0.947 116 M CA -0.136 55.236 55.300 0.121 0.000 0.918 116 M CB 1.015 33.676 32.600 0.102 0.000 1.504 116 M HN 0.263 nan 8.290 nan 0.000 0.420 117 D N 5.451 125.940 120.400 0.149 0.000 2.304 117 D HA 0.443 5.081 4.640 -0.003 0.000 0.250 117 D C -0.948 175.489 176.300 0.228 0.000 1.107 117 D CA 0.603 54.667 54.000 0.105 0.000 0.885 117 D CB 0.546 41.416 40.800 0.118 0.000 1.192 117 D HN 0.640 nan 8.370 nan 0.000 0.436 118 Y N -1.585 118.795 120.300 0.132 0.000 2.905 118 Y HA 0.583 5.131 4.550 -0.003 0.000 0.322 118 Y C -1.037 174.957 175.900 0.157 0.000 1.455 118 Y CA -1.267 56.888 58.100 0.092 0.000 1.083 118 Y CB 1.238 39.719 38.460 0.036 0.000 1.473 118 Y HN -0.007 nan 8.280 nan 0.000 0.449 119 K N 1.045 121.746 120.400 0.502 0.000 2.385 119 K HA 0.766 5.084 4.320 -0.003 0.000 0.248 119 K C -1.794 175.092 176.600 0.477 0.000 0.955 119 K CA -0.880 55.680 56.287 0.456 0.000 0.816 119 K CB 2.838 35.630 32.500 0.487 0.000 1.250 119 K HN 0.637 nan 8.250 nan 0.000 0.434 120 L N 0.835 122.286 121.223 0.379 0.000 2.410 120 L HA 0.564 4.902 4.340 -0.003 0.000 0.270 120 L C 0.020 176.855 176.870 -0.058 0.000 0.983 120 L CA -1.022 53.910 54.840 0.154 0.000 0.822 120 L CB 2.165 44.370 42.059 0.243 0.000 1.285 120 L HN 0.738 nan 8.230 nan 0.000 0.409 121 G N 1.603 110.036 108.800 -0.612 0.000 2.420 121 G HA2 0.760 4.719 3.960 -0.003 0.000 0.331 121 G HA3 0.760 4.719 3.960 -0.003 0.000 0.331 121 G C -1.349 173.217 174.900 -0.556 0.000 1.168 121 G CA -0.354 44.053 45.100 -1.154 0.000 0.936 121 G HN 0.380 nan 8.290 nan 0.000 0.479 122 F N 1.398 120.933 119.950 -0.692 0.000 2.499 122 F HA 0.499 5.024 4.527 -0.003 0.000 0.333 122 F C 0.137 175.775 175.800 -0.269 0.000 1.138 122 F CA -0.957 56.799 58.000 -0.407 0.000 0.945 122 F CB 2.436 41.250 39.000 -0.311 0.000 1.181 122 F HN 0.220 nan 8.300 nan 0.000 0.435 130 T N -0.739 113.790 114.554 -0.041 0.000 2.821 130 T HA 0.895 5.243 4.350 -0.003 0.000 0.306 130 T C -1.491 173.146 174.700 -0.105 0.000 1.313 130 T CA -0.453 61.613 62.100 -0.056 0.000 1.012 130 T CB 2.898 71.743 68.868 -0.038 0.000 1.298 130 T HN 1.311 nan 8.240 nan 0.000 0.502 131 E N 0.666 120.764 120.200 -0.170 0.000 2.409 131 E HA 0.557 4.905 4.350 -0.003 0.000 0.280 131 E C -1.986 174.343 176.600 -0.452 0.000 1.079 131 E CA -0.697 55.545 56.400 -0.263 0.000 0.840 131 E CB 2.196 31.771 29.700 -0.207 0.000 1.309 131 E HN 0.662 nan 8.360 nan 0.000 0.447 132 V N 1.850 121.379 119.914 -0.642 0.000 3.126 132 V HA 0.664 4.782 4.120 -0.003 0.000 0.314 132 V C -0.245 175.269 176.094 -0.967 0.000 1.138 132 V CA -0.796 60.920 62.300 -0.974 0.000 1.034 132 V CB 1.984 33.113 31.823 -1.156 0.000 1.075 132 V HN 0.631 nan 8.190 nan 0.000 0.442 133 I N 1.671 121.701 120.570 -0.900 0.000 2.548 133 I HA 0.349 4.517 4.170 -0.003 0.000 0.287 133 I C -1.817 174.057 176.117 -0.405 0.000 1.103 133 I CA -0.460 60.469 61.300 -0.618 0.000 1.049 133 I CB 1.995 39.713 38.000 -0.471 0.000 1.232 133 I HN 0.710 nan 8.210 nan 0.000 0.429 134 Y N 7.100 127.163 120.300 -0.394 0.000 2.328 134 Y HA 0.824 5.372 4.550 -0.002 0.000 0.337 134 Y C -0.568 175.366 175.900 0.057 0.000 0.966 134 Y CA -0.520 57.511 58.100 -0.114 0.000 1.136 134 Y CB 1.314 39.758 38.460 -0.028 0.000 1.170 134 Y HN 0.603 nan 8.280 nan 0.000 0.470 135 A N 7.453 129.989 122.820 -0.474 0.000 2.413 135 A HA 0.876 5.194 4.320 -0.003 0.000 0.307 135 A C -3.197 174.077 177.584 -0.517 0.000 1.087 135 A CA -2.104 49.734 52.037 -0.332 0.000 0.750 135 A CB 1.863 20.878 19.000 0.025 0.000 1.296 135 A HN 0.580 nan 8.150 nan 0.000 0.423 136 P HA 0.463 nan 4.420 nan 0.000 0.306 136 P C -1.085 176.258 177.300 0.072 0.000 1.385 136 P CA -0.395 62.648 63.100 -0.096 0.000 0.915 136 P CB 1.752 33.446 31.700 -0.010 0.000 1.013 137 V N 5.616 125.609 119.914 0.132 0.000 2.350 137 V HA 0.252 4.370 4.120 -0.003 0.000 0.276 137 V C 0.863 177.033 176.094 0.127 0.000 1.028 137 V CA -0.030 62.346 62.300 0.127 0.000 0.860 137 V CB 0.607 32.511 31.823 0.135 0.000 0.990 137 V HN 0.450 nan 8.190 nan 0.000 0.453 138 L N 3.654 124.947 121.223 0.116 0.000 3.267 138 L HA 0.336 4.674 4.340 -0.003 0.000 0.289 138 L C 1.805 178.725 176.870 0.083 0.000 1.260 138 L CA -0.386 54.521 54.840 0.112 0.000 1.034 138 L CB -0.004 42.139 42.059 0.140 0.000 1.413 138 L HN 0.531 nan 8.230 nan 0.000 0.594 139 K N 2.299 122.740 120.400 0.069 0.000 2.117 139 K HA -0.205 4.113 4.320 -0.003 0.000 0.215 139 K C 0.866 177.491 176.600 0.042 0.000 1.053 139 K CA 1.877 58.193 56.287 0.048 0.000 0.935 139 K CB 0.076 32.598 32.500 0.035 0.000 0.719 139 K HN 0.509 nan 8.250 nan 0.000 0.460 140 Q N -0.187 119.641 119.800 0.047 0.000 2.304 140 Q HA 0.467 4.806 4.340 -0.003 0.000 0.270 140 Q C -1.269 174.762 176.000 0.051 0.000 1.035 140 Q CA -0.751 55.076 55.803 0.041 0.000 0.781 140 Q CB 2.070 30.825 28.738 0.028 0.000 1.261 140 Q HN 0.211 nan 8.270 nan 0.000 0.444 141 R N 0.743 121.274 120.500 0.051 0.000 2.712 141 R HA 0.512 4.851 4.340 -0.003 0.000 0.272 141 R C -1.289 175.042 176.300 0.051 0.000 1.032 141 R CA -0.359 55.777 56.100 0.059 0.000 0.874 141 R CB 2.119 32.466 30.300 0.079 0.000 1.256 141 R HN 0.698 nan 8.270 nan 0.000 0.468 142 S N 0.546 116.278 115.700 0.053 0.000 2.438 142 S HA 0.087 4.555 4.470 -0.003 0.000 0.293 142 S C 1.136 175.772 174.600 0.058 0.000 1.141 142 S CA -0.170 58.059 58.200 0.047 0.000 1.080 142 S CB 1.550 64.776 63.200 0.043 0.000 0.978 142 S HN 0.748 nan 8.310 nan 0.000 0.479 143 T N 1.473 116.058 114.554 0.052 0.000 2.714 143 T HA -0.312 4.037 4.350 -0.003 0.000 0.268 143 T C 1.570 176.323 174.700 0.088 0.000 1.036 143 T CA 1.896 64.034 62.100 0.062 0.000 1.148 143 T CB -0.721 68.170 68.868 0.038 0.000 0.856 143 T HN 0.833 nan 8.240 nan 0.000 0.462 144 E N 2.032 122.277 120.200 0.075 0.000 2.130 144 E HA -0.258 4.090 4.350 -0.003 0.000 0.196 144 E C 2.033 178.704 176.600 0.118 0.000 0.998 144 E CA 1.712 58.169 56.400 0.094 0.000 0.806 144 E CB -0.522 29.217 29.700 0.066 0.000 0.738 144 E HN 0.769 nan 8.360 nan 0.000 0.459 145 E N 1.285 121.542 120.200 0.094 0.000 2.028 145 E HA -0.066 4.283 4.350 -0.003 0.000 0.190 145 E C 2.287 178.952 176.600 0.108 0.000 0.984 145 E CA 0.872 57.325 56.400 0.089 0.000 0.800 145 E CB -0.258 29.488 29.700 0.076 0.000 0.758 145 E HN 0.183 nan 8.360 nan 0.000 0.448 146 L N 0.272 121.568 121.223 0.121 0.000 2.270 146 L HA -0.236 4.103 4.340 -0.003 0.000 0.217 146 L C 2.277 179.235 176.870 0.146 0.000 1.107 146 L CA 1.151 56.074 54.840 0.138 0.000 0.772 146 L CB -0.179 41.950 42.059 0.118 0.000 0.902 146 L HN 0.257 nan 8.230 nan 0.000 0.439 147 Y N -1.551 118.767 120.300 0.029 0.000 2.441 147 Y HA -0.081 4.467 4.550 -0.002 0.000 0.288 147 Y C 2.737 178.651 175.900 0.023 0.000 1.118 147 Y CA 1.029 59.134 58.100 0.009 0.000 1.215 147 Y CB 0.010 38.469 38.460 -0.001 0.000 1.118 147 Y HN 0.004 nan 8.280 nan 0.000 0.547 148 S N 0.222 115.917 115.700 -0.009 0.000 2.374 148 S HA -0.209 4.259 4.470 -0.003 0.000 0.227 148 S C 2.029 176.572 174.600 -0.095 0.000 1.037 148 S CA 1.913 60.071 58.200 -0.069 0.000 1.024 148 S CB -0.563 62.650 63.200 0.021 0.000 0.861 148 S HN 0.544 nan 8.310 nan 0.000 0.456 149 L N 0.542 121.761 121.223 -0.007 0.000 2.056 149 L HA -0.077 4.261 4.340 -0.003 0.000 0.207 149 L C 2.721 179.646 176.870 0.092 0.000 1.078 149 L CA 1.272 56.155 54.840 0.071 0.000 0.749 149 L CB -0.445 41.727 42.059 0.189 0.000 0.901 149 L HN 0.387 nan 8.230 nan 0.000 0.433 150 Q N -0.704 119.079 119.800 -0.029 0.000 2.364 150 Q HA -0.151 4.188 4.340 -0.003 0.000 0.207 150 Q C 2.293 178.175 176.000 -0.196 0.000 0.970 150 Q CA 1.548 57.275 55.803 -0.127 0.000 0.888 150 Q CB 0.015 28.616 28.738 -0.229 0.000 0.951 150 Q HN 0.573 nan 8.270 nan 0.000 0.469 151 S N 0.108 115.624 115.700 -0.307 0.000 2.425 151 S HA -0.013 4.455 4.470 -0.003 0.000 0.225 151 S C 1.608 176.124 174.600 -0.140 0.000 1.024 151 S CA 0.349 58.383 58.200 -0.276 0.000 0.951 151 S CB 0.112 63.086 63.200 -0.375 0.000 0.796 151 S HN 0.217 nan 8.310 nan 0.000 0.498 152 K N 0.302 120.642 120.400 -0.099 0.000 2.262 152 K HA 0.336 4.655 4.320 -0.003 0.000 0.200 152 K C 0.181 176.740 176.600 -0.068 0.000 1.049 152 K CA 0.273 56.517 56.287 -0.072 0.000 0.979 152 K CB 0.036 32.500 32.500 -0.060 0.000 0.773 152 K HN 0.334 nan 8.250 nan 0.000 0.474 153 L N 2.547 123.759 121.223 -0.017 0.000 2.329 153 L HA 0.354 4.692 4.340 -0.003 0.000 0.279 153 L C -2.459 174.401 176.870 -0.016 0.000 1.014 153 L CA -2.507 52.319 54.840 -0.024 0.000 0.814 153 L CB 1.649 43.737 42.059 0.047 0.000 1.257 153 L HN -0.205 nan 8.230 nan 0.000 0.424 154 P HA 0.002 nan 4.420 nan 0.000 0.267 154 P C 0.088 177.266 177.300 -0.204 0.000 1.200 154 P CA -0.061 62.813 63.100 -0.377 0.000 0.772 154 P CB 0.542 31.653 31.700 -0.982 0.000 0.855 155 E N 1.890 122.027 120.200 -0.105 0.000 2.118 155 E HA -0.277 4.072 4.350 -0.003 0.000 0.195 155 E C 1.741 178.458 176.600 0.194 0.000 0.992 155 E CA 1.463 57.857 56.400 -0.011 0.000 0.804 155 E CB -0.921 28.761 29.700 -0.030 0.000 0.741 155 E HN 0.696 nan 8.360 nan 0.000 0.458 156 Y N 0.667 121.103 120.300 0.225 0.000 2.224 156 Y HA -0.096 4.453 4.550 -0.002 0.000 0.289 156 Y C 2.048 178.112 175.900 0.273 0.000 1.146 156 Y CA 0.566 58.792 58.100 0.211 0.000 1.182 156 Y CB -0.423 38.111 38.460 0.122 0.000 0.983 156 Y HN -0.093 nan 8.280 nan 0.000 0.524 157 L N -0.236 121.153 121.223 0.277 0.000 2.079 157 L HA -0.196 4.143 4.340 -0.003 0.000 0.210 157 L C 2.267 179.404 176.870 0.446 0.000 1.081 157 L CA 1.562 56.554 54.840 0.254 0.000 0.752 157 L CB -0.587 41.273 42.059 -0.332 0.000 0.896 157 L HN 0.293 nan 8.230 nan 0.000 0.433 158 F N -0.105 119.990 119.950 0.242 0.000 2.171 158 F HA -0.143 4.382 4.527 -0.003 0.000 0.300 158 F C 1.379 177.288 175.800 0.181 0.000 1.090 158 F CA 0.098 58.215 58.000 0.195 0.000 1.293 158 F CB -0.397 38.664 39.000 0.102 0.000 1.013 158 F HN 0.004 nan 8.300 nan 0.000 0.486 159 E N 0.217 120.664 120.200 0.411 0.000 2.383 159 E HA 0.112 4.460 4.350 -0.003 0.000 0.264 159 E C 0.141 176.900 176.600 0.265 0.000 1.050 159 E CA -0.083 56.482 56.400 0.275 0.000 0.896 159 E CB 0.442 30.284 29.700 0.237 0.000 0.982 159 E HN -0.085 nan 8.360 nan 0.000 0.424 160 T N 2.634 117.289 114.554 0.169 0.000 2.946 160 T HA 0.190 4.538 4.350 -0.003 0.000 0.312 160 T C 0.088 174.890 174.700 0.170 0.000 1.066 160 T CA 0.369 62.552 62.100 0.139 0.000 1.138 160 T CB 0.056 68.979 68.868 0.091 0.000 1.014 160 T HN 0.225 nan 8.240 nan 0.000 0.544 161 L N 1.214 122.537 121.223 0.167 0.000 2.301 161 L HA 0.729 5.068 4.340 -0.003 0.000 0.249 161 L C -0.199 176.605 176.870 -0.109 0.000 1.069 161 L CA -0.955 53.956 54.840 0.119 0.000 0.865 161 L CB 2.314 44.552 42.059 0.298 0.000 1.467 161 L HN 0.509 nan 8.230 nan 0.000 0.419 162 S N 0.181 115.778 115.700 -0.172 0.000 2.592 162 S HA 0.746 5.214 4.470 -0.003 0.000 0.275 162 S C -1.534 172.876 174.600 -0.317 0.000 1.169 162 S CA -0.529 57.417 58.200 -0.423 0.000 0.958 162 S CB 1.103 64.156 63.200 -0.246 0.000 1.095 162 S HN 0.404 nan 8.310 nan 0.000 0.471 163 F N 1.422 121.210 119.950 -0.270 0.000 2.643 163 F HA 0.810 5.334 4.527 -0.004 0.000 0.314 163 F C -2.881 172.769 175.800 -0.249 0.000 1.096 163 F CA -2.590 55.263 58.000 -0.244 0.000 0.953 163 F CB 0.304 39.134 39.000 -0.283 0.000 1.345 163 F HN 0.217 nan 8.300 nan 0.000 0.468 164 P HA 0.028 nan 4.420 nan 0.000 0.272 164 P C 0.695 178.006 177.300 0.018 0.000 1.230 164 P CA -0.286 62.796 63.100 -0.030 0.000 0.788 164 P CB 1.411 33.100 31.700 -0.019 0.000 0.949 165 L N 2.995 124.186 121.223 -0.053 0.000 2.043 165 L HA -0.218 4.121 4.340 -0.003 0.000 0.212 165 L C 2.359 179.222 176.870 -0.013 0.000 1.075 165 L CA 2.191 57.003 54.840 -0.046 0.000 0.752 165 L CB -1.789 40.240 42.059 -0.050 0.000 0.891 165 L HN 0.348 nan 8.230 nan 0.000 0.432 166 S N -1.250 114.440 115.700 -0.017 0.000 2.428 166 S HA -0.219 4.250 4.470 -0.003 0.000 0.240 166 S C 1.825 176.402 174.600 -0.038 0.000 1.036 166 S CA 1.574 59.761 58.200 -0.021 0.000 1.009 166 S CB -0.622 62.565 63.200 -0.022 0.000 0.803 166 S HN 0.573 nan 8.310 nan 0.000 0.486 167 S N 0.846 116.512 115.700 -0.056 0.000 2.548 167 S HA 0.247 4.716 4.470 -0.003 0.000 0.215 167 S C 1.464 175.926 174.600 -0.229 0.000 0.976 167 S CA -0.162 57.950 58.200 -0.147 0.000 0.908 167 S CB -0.135 62.941 63.200 -0.206 0.000 0.781 167 S HN 0.301 nan 8.310 nan 0.000 0.519 168 L N 3.732 124.874 121.223 -0.136 0.000 1.944 168 L HA -0.170 4.169 4.340 -0.003 0.000 0.218 168 L C 2.056 178.932 176.870 0.010 0.000 1.075 168 L CA 1.943 56.727 54.840 -0.093 0.000 0.767 168 L CB -1.196 40.869 42.059 0.010 0.000 0.890 168 L HN 0.381 nan 8.230 nan 0.000 0.434 169 N N -1.111 117.607 118.700 0.030 0.000 2.096 169 N HA -0.298 4.441 4.740 -0.003 0.000 0.195 169 N C 1.682 177.269 175.510 0.128 0.000 1.017 169 N CA 1.912 55.019 53.050 0.095 0.000 0.870 169 N CB -0.075 38.441 38.487 0.048 0.000 1.024 169 N HN 0.654 nan 8.380 nan 0.000 0.434 170 Q N -0.297 119.517 119.800 0.024 0.000 2.061 170 Q HA -0.203 4.135 4.340 -0.003 0.000 0.204 170 Q C 1.956 177.936 176.000 -0.033 0.000 0.984 170 Q CA 1.306 57.096 55.803 -0.021 0.000 0.846 170 Q CB -0.594 28.101 28.738 -0.072 0.000 0.902 170 Q HN 0.392 nan 8.270 nan 0.000 0.421 171 F N 1.452 121.235 119.950 -0.279 0.000 2.015 171 F HA -0.359 4.166 4.527 -0.003 0.000 0.297 171 F C 2.488 178.177 175.800 -0.186 0.000 1.141 171 F CA 1.973 59.766 58.000 -0.345 0.000 1.192 171 F CB -1.023 37.661 39.000 -0.527 0.000 0.957 171 F HN 0.123 nan 8.300 nan 0.000 0.491 172 Y N 1.767 122.076 120.300 0.014 0.000 2.096 172 Y HA -0.409 4.139 4.550 -0.003 0.000 0.276 172 Y C 2.292 178.138 175.900 -0.089 0.000 1.209 172 Y CA 2.423 60.512 58.100 -0.019 0.000 1.137 172 Y CB -1.172 37.309 38.460 0.035 0.000 0.956 172 Y HN 0.190 nan 8.280 nan 0.000 0.506 173 N N 0.652 119.154 118.700 -0.330 0.000 2.104 173 N HA -0.175 4.564 4.740 -0.003 0.000 0.190 173 N C 1.708 177.005 175.510 -0.356 0.000 1.024 173 N CA 1.889 54.694 53.050 -0.409 0.000 0.853 173 N CB -0.420 37.974 38.487 -0.155 0.000 1.008 173 N HN 0.523 nan 8.380 nan 0.000 0.424 174 K N 0.924 121.145 120.400 -0.299 0.000 2.032 174 K HA -0.052 4.266 4.320 -0.003 0.000 0.209 174 K C 2.122 178.528 176.600 -0.323 0.000 1.048 174 K CA 1.027 57.145 56.287 -0.281 0.000 0.927 174 K CB -0.236 32.089 32.500 -0.292 0.000 0.712 174 K HN 0.268 nan 8.250 nan 0.000 0.441 175 I N 0.676 120.998 120.570 -0.413 0.000 2.394 175 I HA -0.182 3.986 4.170 -0.003 0.000 0.251 175 I C 2.567 178.520 176.117 -0.272 0.000 1.136 175 I CA 0.962 62.048 61.300 -0.357 0.000 1.425 175 I CB -0.710 37.065 38.000 -0.375 0.000 1.079 175 I HN 0.070 nan 8.210 nan 0.000 0.425 176 A N 1.599 124.211 122.820 -0.347 0.000 1.898 176 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 176 A C 2.372 179.836 177.584 -0.199 0.000 1.181 176 A CA 1.439 53.303 52.037 -0.288 0.000 0.620 176 A CB -0.415 18.322 19.000 -0.439 0.000 0.819 176 A HN 0.307 nan 8.150 nan 0.000 0.442 177 K N 0.301 120.577 120.400 -0.207 0.000 2.147 177 K HA -0.078 4.241 4.320 -0.003 0.000 0.205 177 K C 2.073 178.601 176.600 -0.120 0.000 1.049 177 K CA 1.556 57.757 56.287 -0.143 0.000 0.936 177 K CB -0.099 32.320 32.500 -0.135 0.000 0.722 177 K HN 0.527 nan 8.250 nan 0.000 0.446 178 S N 0.503 116.118 115.700 -0.142 0.000 2.461 178 S HA 0.060 4.528 4.470 -0.003 0.000 0.228 178 S C 0.934 175.474 174.600 -0.100 0.000 1.005 178 S CA 0.416 58.543 58.200 -0.123 0.000 0.942 178 S CB -0.007 63.101 63.200 -0.154 0.000 0.776 178 S HN 0.078 nan 8.310 nan 0.000 0.514 179 L N 0.000 121.163 121.223 -0.100 0.000 2.949 179 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 179 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 179 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502