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 1i4t_1_B DATA FIRST_RESID 26 DATA SEQUENCE VDLELELQIE LLRETKRKYE SVLQLGRALT AHLYSLLQTQ HALGDAFADL DATA SEQUENCE SQKSPELQEE FGYNAETQKL LCKNGETLLG AVNFFVSSIN TLVTKTMEDT DATA SEQUENCE LMTVKQYEAA RLEYDAYRTD LEELSLGPXX XXXXXXXXXX XXXXXXXRDK DATA SEQUENCE YEKLRGDVAI KLKFLEENKI KVMHKQLLLF HNAVSAYFAG NQKQLEQT 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.187 176.094 0.155 0.000 1.182 26 V CA 0.000 62.392 62.300 0.154 0.000 1.235 26 V CB 0.000 31.966 31.823 0.238 0.000 1.184 27 D N 1.975 122.488 120.400 0.188 0.000 5.802 27 D HA -0.079 4.559 4.640 -0.003 0.000 0.186 27 D C 0.725 177.087 176.300 0.103 0.000 1.265 27 D CA 0.326 54.410 54.000 0.141 0.000 0.778 27 D CB -0.190 40.700 40.800 0.150 0.000 1.376 27 D HN 0.385 nan 8.370 nan 0.000 0.788 28 L N 2.523 123.789 121.223 0.072 0.000 1.955 28 L HA -0.184 4.154 4.340 -0.003 0.000 0.213 28 L C 2.985 179.876 176.870 0.034 0.000 1.072 28 L CA 2.701 57.572 54.840 0.051 0.000 0.755 28 L CB -1.458 40.624 42.059 0.039 0.000 0.888 28 L HN 0.690 nan 8.230 nan 0.000 0.432 29 E N -0.135 120.076 120.200 0.019 0.000 2.072 29 E HA -0.305 4.043 4.350 -0.003 0.000 0.218 29 E C 2.208 178.800 176.600 -0.012 0.000 1.051 29 E CA 2.385 58.784 56.400 -0.001 0.000 0.880 29 E CB -1.324 28.369 29.700 -0.010 0.000 0.783 29 E HN 0.503 nan 8.360 nan 0.000 0.473 30 L N 0.417 121.623 121.223 -0.029 0.000 1.997 30 L HA -0.195 4.144 4.340 -0.003 0.000 0.216 30 L C 1.789 178.650 176.870 -0.015 0.000 1.074 30 L CA 1.802 56.603 54.840 -0.066 0.000 0.763 30 L CB -0.428 41.537 42.059 -0.156 0.000 0.890 30 L HN 0.500 nan 8.230 nan 0.000 0.434 31 E N 0.063 120.287 120.200 0.041 0.000 2.261 31 E HA 0.086 4.434 4.350 -0.003 0.000 0.308 31 E C 0.580 177.203 176.600 0.038 0.000 1.400 31 E CA 0.004 56.445 56.400 0.068 0.000 1.542 31 E CB 0.305 30.072 29.700 0.112 0.000 1.369 31 E HN 0.405 nan 8.360 nan 0.000 0.493 32 L N -0.273 120.960 121.223 0.017 0.000 4.413 32 L HA -0.057 4.281 4.340 -0.003 0.000 0.460 32 L C 1.577 178.444 176.870 -0.006 0.000 0.873 32 L CA 0.356 55.200 54.840 0.008 0.000 1.906 32 L CB 0.332 42.396 42.059 0.008 0.000 2.273 32 L HN 0.165 nan 8.230 nan 0.000 0.603 33 Q N 0.230 120.022 119.800 -0.013 0.000 2.297 33 Q HA 0.128 4.466 4.340 -0.003 0.000 0.203 33 Q C 1.846 177.829 176.000 -0.028 0.000 0.931 33 Q CA 1.002 56.789 55.803 -0.028 0.000 0.885 33 Q CB 0.483 29.197 28.738 -0.041 0.000 0.991 33 Q HN 0.603 nan 8.270 nan 0.000 0.498 34 I N 0.472 121.033 120.570 -0.014 0.000 2.584 34 I HA -0.126 4.042 4.170 -0.003 0.000 0.255 34 I C 2.113 178.229 176.117 -0.002 0.000 1.145 34 I CA 0.802 62.099 61.300 -0.004 0.000 1.462 34 I CB -0.026 37.993 38.000 0.032 0.000 1.102 34 I HN 0.301 nan 8.210 nan 0.000 0.433 35 E N 0.972 121.174 120.200 0.003 0.000 2.418 35 E HA -0.194 4.154 4.350 -0.003 0.000 0.197 35 E C 1.921 178.513 176.600 -0.013 0.000 1.026 35 E CA 0.692 57.093 56.400 0.001 0.000 0.862 35 E CB 0.301 30.006 29.700 0.008 0.000 0.799 35 E HN 0.295 nan 8.360 nan 0.000 0.518 36 L N 0.364 121.573 121.223 -0.023 0.000 2.556 36 L HA 0.128 4.466 4.340 -0.003 0.000 0.226 36 L C 1.652 178.484 176.870 -0.064 0.000 1.089 36 L CA 0.373 55.191 54.840 -0.037 0.000 0.864 36 L CB 0.282 42.321 42.059 -0.033 0.000 1.067 36 L HN 0.215 nan 8.230 nan 0.000 0.477 37 L N -1.206 119.979 121.223 -0.063 0.000 2.418 37 L HA 0.043 4.381 4.340 -0.003 0.000 0.218 37 L C 2.273 179.090 176.870 -0.090 0.000 1.125 37 L CA 1.321 56.108 54.840 -0.089 0.000 0.835 37 L CB -0.427 41.591 42.059 -0.067 0.000 0.953 37 L HN 0.137 nan 8.230 nan 0.000 0.454 38 R N -0.811 119.654 120.500 -0.059 0.000 2.105 38 R HA -0.003 4.335 4.340 -0.003 0.000 0.214 38 R C 2.054 178.326 176.300 -0.047 0.000 1.091 38 R CA 0.945 57.018 56.100 -0.046 0.000 1.007 38 R CB -0.163 30.124 30.300 -0.022 0.000 0.912 38 R HN 0.424 nan 8.270 nan 0.000 0.450 39 E N 0.274 120.449 120.200 -0.041 0.000 2.110 39 E HA -0.161 4.188 4.350 -0.003 0.000 0.193 39 E C 1.187 177.758 176.600 -0.048 0.000 0.988 39 E CA 1.501 57.884 56.400 -0.028 0.000 0.804 39 E CB 0.162 29.852 29.700 -0.017 0.000 0.745 39 E HN 0.140 nan 8.360 nan 0.000 0.458 40 T N 0.738 115.227 114.554 -0.109 0.000 2.737 40 T HA -0.140 4.208 4.350 -0.003 0.000 0.265 40 T C 1.736 176.265 174.700 -0.285 0.000 1.038 40 T CA 1.411 63.370 62.100 -0.234 0.000 1.144 40 T CB -0.191 68.462 68.868 -0.358 0.000 0.866 40 T HN 0.166 nan 8.240 nan 0.000 0.434 41 K N 0.854 121.126 120.400 -0.213 0.000 2.286 41 K HA -0.208 4.110 4.320 -0.003 0.000 0.203 41 K C 2.320 178.897 176.600 -0.039 0.000 1.045 41 K CA 1.261 57.465 56.287 -0.139 0.000 0.935 41 K CB 0.032 32.478 32.500 -0.089 0.000 0.737 41 K HN 0.119 nan 8.250 nan 0.000 0.460 42 R N 1.168 121.654 120.500 -0.022 0.000 2.052 42 R HA -0.017 4.321 4.340 -0.003 0.000 0.226 42 R C 1.748 178.089 176.300 0.068 0.000 1.145 42 R CA 1.814 57.925 56.100 0.019 0.000 0.952 42 R CB -0.336 29.970 30.300 0.010 0.000 0.847 42 R HN 0.026 nan 8.270 nan 0.000 0.431 43 K N -0.460 120.000 120.400 0.101 0.000 2.160 43 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 43 K C 2.037 178.778 176.600 0.235 0.000 1.047 43 K CA 1.935 58.318 56.287 0.160 0.000 0.930 43 K CB -0.285 32.332 32.500 0.196 0.000 0.720 43 K HN 0.361 nan 8.250 nan 0.000 0.450 44 Y N 0.350 120.628 120.300 -0.035 0.000 2.457 44 Y HA -0.105 4.443 4.550 -0.003 0.000 0.292 44 Y C 2.249 178.113 175.900 -0.061 0.000 1.125 44 Y CA 0.210 58.276 58.100 -0.057 0.000 1.254 44 Y CB 0.238 38.657 38.460 -0.068 0.000 1.012 44 Y HN 0.180 nan 8.280 nan 0.000 0.555 45 E N -0.218 120.051 120.200 0.115 0.000 2.076 45 E HA -0.164 4.184 4.350 -0.003 0.000 0.190 45 E C 2.298 178.913 176.600 0.025 0.000 0.979 45 E CA 0.946 57.372 56.400 0.044 0.000 0.807 45 E CB 0.005 29.723 29.700 0.029 0.000 0.761 45 E HN 0.171 nan 8.360 nan 0.000 0.454 46 S N -0.516 115.206 115.700 0.035 0.000 2.453 46 S HA -0.052 4.416 4.470 -0.003 0.000 0.231 46 S C 1.864 176.469 174.600 0.009 0.000 1.005 46 S CA 0.594 58.807 58.200 0.023 0.000 0.949 46 S CB 0.151 63.370 63.200 0.030 0.000 0.774 46 S HN 0.100 nan 8.310 nan 0.000 0.510 47 V N 1.206 121.118 119.914 -0.005 0.000 2.649 47 V HA 0.083 4.202 4.120 -0.003 0.000 0.248 47 V C 2.263 178.333 176.094 -0.041 0.000 1.054 47 V CA 1.092 63.368 62.300 -0.039 0.000 1.073 47 V CB -0.283 31.469 31.823 -0.119 0.000 0.699 47 V HN 0.467 nan 8.190 nan 0.000 0.463 48 L N -0.246 120.948 121.223 -0.048 0.000 2.201 48 L HA -0.094 4.244 4.340 -0.003 0.000 0.212 48 L C 2.370 179.224 176.870 -0.027 0.000 1.105 48 L CA 1.772 56.578 54.840 -0.057 0.000 0.775 48 L CB -0.648 41.378 42.059 -0.055 0.000 0.913 48 L HN 0.276 nan 8.230 nan 0.000 0.440 49 Q N -0.551 119.241 119.800 -0.014 0.000 1.969 49 Q HA -0.084 4.255 4.340 -0.003 0.000 0.198 49 Q C 2.281 178.276 176.000 -0.008 0.000 0.978 49 Q CA 1.564 57.361 55.803 -0.009 0.000 0.830 49 Q CB -0.611 28.127 28.738 0.000 0.000 0.896 49 Q HN 0.468 nan 8.270 nan 0.000 0.431 50 L N 0.215 121.440 121.223 0.003 0.000 2.263 50 L HA -0.182 4.156 4.340 -0.003 0.000 0.216 50 L C 2.128 179.010 176.870 0.020 0.000 1.111 50 L CA 1.141 55.989 54.840 0.013 0.000 0.773 50 L CB -0.722 41.351 42.059 0.024 0.000 0.906 50 L HN 0.302 nan 8.230 nan 0.000 0.439 51 G N -0.516 108.302 108.800 0.030 0.000 2.426 51 G HA2 -0.124 3.835 3.960 -0.003 0.000 0.214 51 G HA3 -0.124 3.835 3.960 -0.003 0.000 0.214 51 G C 1.744 176.669 174.900 0.040 0.000 1.156 51 G CA -0.074 45.072 45.100 0.077 0.000 0.802 51 G HN 0.259 nan 8.290 nan 0.000 0.534 52 R N 0.631 121.127 120.500 -0.006 0.000 2.092 52 R HA 0.085 4.423 4.340 -0.003 0.000 0.231 52 R C 2.953 179.200 176.300 -0.088 0.000 1.119 52 R CA 1.016 57.096 56.100 -0.032 0.000 0.970 52 R CB -0.365 29.912 30.300 -0.037 0.000 0.864 52 R HN 0.326 nan 8.270 nan 0.000 0.440 53 A N 1.828 124.569 122.820 -0.133 0.000 1.858 53 A HA -0.172 4.147 4.320 -0.003 0.000 0.216 53 A C 2.159 179.511 177.584 -0.387 0.000 1.190 53 A CA 1.100 52.932 52.037 -0.341 0.000 0.617 53 A CB -0.601 18.241 19.000 -0.263 0.000 0.827 53 A HN 0.224 nan 8.150 nan 0.000 0.443 54 L N 0.120 121.264 121.223 -0.131 0.000 2.051 54 L HA -0.191 4.147 4.340 -0.003 0.000 0.214 54 L C 2.460 179.331 176.870 0.002 0.000 1.076 54 L CA 2.930 57.763 54.840 -0.012 0.000 0.758 54 L CB -1.136 40.975 42.059 0.087 0.000 0.890 54 L HN 0.436 nan 8.230 nan 0.000 0.433 55 T N -0.070 114.485 114.554 0.002 0.000 2.622 55 T HA -0.210 4.138 4.350 -0.003 0.000 0.266 55 T C 1.892 176.618 174.700 0.043 0.000 1.047 55 T CA 1.679 63.795 62.100 0.028 0.000 1.159 55 T CB -0.805 68.070 68.868 0.012 0.000 0.863 55 T HN 0.568 nan 8.240 nan 0.000 0.422 56 A N 1.744 124.553 122.820 -0.018 0.000 1.852 56 A HA -0.266 4.053 4.320 -0.003 0.000 0.217 56 A C 1.937 179.631 177.584 0.183 0.000 1.215 56 A CA 2.302 54.368 52.037 0.048 0.000 0.641 56 A CB -1.430 17.540 19.000 -0.049 0.000 0.838 56 A HN 0.784 nan 8.150 nan 0.000 0.450 57 H N -1.671 117.450 119.070 0.086 0.000 2.426 57 H HA -0.122 4.432 4.556 -0.003 0.000 0.298 57 H C 1.969 177.336 175.328 0.064 0.000 1.107 57 H CA 0.997 57.087 56.048 0.069 0.000 1.298 57 H CB -0.070 29.725 29.762 0.054 0.000 1.377 57 H HN 0.391 nan 8.280 nan 0.000 0.519 58 L N 0.105 121.435 121.223 0.180 0.000 2.131 58 L HA -0.140 4.198 4.340 -0.003 0.000 0.206 58 L C 2.170 179.114 176.870 0.123 0.000 1.087 58 L CA 1.265 56.167 54.840 0.104 0.000 0.767 58 L CB -0.646 41.442 42.059 0.049 0.000 0.917 58 L HN 0.181 nan 8.230 nan 0.000 0.441 59 Y N -0.179 120.140 120.300 0.032 0.000 2.145 59 Y HA -0.234 4.314 4.550 -0.003 0.000 0.286 59 Y C 2.645 178.567 175.900 0.037 0.000 1.145 59 Y CA 1.762 59.878 58.100 0.026 0.000 1.148 59 Y CB -0.613 37.862 38.460 0.025 0.000 0.981 59 Y HN 0.215 nan 8.280 nan 0.000 0.507 60 S N 0.410 116.130 115.700 0.034 0.000 2.365 60 S HA -0.233 4.235 4.470 -0.003 0.000 0.225 60 S C 1.938 176.491 174.600 -0.079 0.000 1.039 60 S CA 1.562 59.731 58.200 -0.053 0.000 1.033 60 S CB -0.912 62.322 63.200 0.058 0.000 0.887 60 S HN 0.460 nan 8.310 nan 0.000 0.447 61 L N 1.506 122.720 121.223 -0.017 0.000 2.127 61 L HA -0.033 4.305 4.340 -0.003 0.000 0.211 61 L C 1.852 178.703 176.870 -0.031 0.000 1.089 61 L CA 1.507 56.341 54.840 -0.010 0.000 0.757 61 L CB -0.494 41.578 42.059 0.023 0.000 0.899 61 L HN 0.305 nan 8.230 nan 0.000 0.434 62 L N -1.679 119.502 121.223 -0.071 0.000 2.131 62 L HA -0.119 4.219 4.340 -0.003 0.000 0.206 62 L C 2.591 179.412 176.870 -0.081 0.000 1.087 62 L CA 0.431 55.232 54.840 -0.064 0.000 0.767 62 L CB -0.655 41.359 42.059 -0.075 0.000 0.917 62 L HN 0.265 nan 8.230 nan 0.000 0.441 63 Q N -0.186 119.502 119.800 -0.187 0.000 2.050 63 Q HA -0.167 4.172 4.340 -0.003 0.000 0.202 63 Q C 2.257 178.225 176.000 -0.053 0.000 0.980 63 Q CA 2.105 57.823 55.803 -0.141 0.000 0.840 63 Q CB -0.839 27.758 28.738 -0.235 0.000 0.898 63 Q HN 0.442 nan 8.270 nan 0.000 0.424 64 T N 1.790 116.304 114.554 -0.067 0.000 2.746 64 T HA -0.158 4.191 4.350 -0.003 0.000 0.267 64 T C 1.951 176.620 174.700 -0.052 0.000 1.039 64 T CA 1.370 63.434 62.100 -0.060 0.000 1.142 64 T CB -0.104 68.735 68.868 -0.047 0.000 0.866 64 T HN 0.333 nan 8.240 nan 0.000 0.444 65 Q N -0.434 119.358 119.800 -0.014 0.000 2.119 65 Q HA -0.145 4.194 4.340 -0.003 0.000 0.201 65 Q C 2.232 178.252 176.000 0.034 0.000 0.972 65 Q CA 1.392 57.204 55.803 0.015 0.000 0.847 65 Q CB -0.182 28.581 28.738 0.043 0.000 0.903 65 Q HN 0.587 nan 8.270 nan 0.000 0.433 66 H N 0.487 119.523 119.070 -0.057 0.000 2.321 66 H HA -0.048 4.506 4.556 -0.002 0.000 0.300 66 H C 1.802 177.088 175.328 -0.069 0.000 1.087 66 H CA 1.900 57.917 56.048 -0.052 0.000 1.319 66 H CB -0.242 29.485 29.762 -0.059 0.000 1.379 66 H HN 0.234 nan 8.280 nan 0.000 0.501 67 A N 0.331 123.015 122.820 -0.228 0.000 1.933 67 A HA -0.091 4.227 4.320 -0.003 0.000 0.218 67 A C 2.424 179.835 177.584 -0.290 0.000 1.175 67 A CA 1.527 53.392 52.037 -0.288 0.000 0.628 67 A CB -0.864 18.027 19.000 -0.182 0.000 0.814 67 A HN 0.445 nan 8.150 nan 0.000 0.444 68 L N -0.096 120.964 121.223 -0.272 0.000 2.093 68 L HA 0.036 4.374 4.340 -0.003 0.000 0.208 68 L C 2.398 178.971 176.870 -0.495 0.000 1.085 68 L CA 1.972 56.532 54.840 -0.468 0.000 0.755 68 L CB -0.939 40.900 42.059 -0.368 0.000 0.904 68 L HN 0.315 nan 8.230 nan 0.000 0.435 69 G N -1.531 107.173 108.800 -0.159 0.000 2.421 69 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.217 69 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.217 69 G C 1.276 176.167 174.900 -0.015 0.000 1.143 69 G CA 0.674 45.797 45.100 0.037 0.000 0.784 69 G HN 0.340 nan 8.290 nan 0.000 0.541 70 D N 1.027 121.338 120.400 -0.148 0.000 2.097 70 D HA 0.001 4.639 4.640 -0.003 0.000 0.197 70 D C 2.876 179.099 176.300 -0.128 0.000 0.984 70 D CA 1.194 55.107 54.000 -0.144 0.000 0.826 70 D CB -0.471 40.185 40.800 -0.239 0.000 0.973 70 D HN 0.241 nan 8.370 nan 0.000 0.460 71 A N 0.152 122.847 122.820 -0.209 0.000 1.940 71 A HA -0.181 4.137 4.320 -0.003 0.000 0.219 71 A C 2.235 179.756 177.584 -0.105 0.000 1.176 71 A CA 1.138 53.049 52.037 -0.211 0.000 0.631 71 A CB -1.101 17.710 19.000 -0.316 0.000 0.814 71 A HN 0.256 nan 8.150 nan 0.000 0.446 72 F N -0.318 119.601 119.950 -0.052 0.000 2.163 72 F HA -0.093 4.432 4.527 -0.003 0.000 0.297 72 F C 2.878 178.646 175.800 -0.054 0.000 1.094 72 F CA 0.375 58.375 58.000 0.001 0.000 1.290 72 F CB -0.136 38.919 39.000 0.091 0.000 1.017 72 F HN 0.314 nan 8.300 nan 0.000 0.483 73 A N 0.242 123.149 122.820 0.146 0.000 1.877 73 A HA -0.296 4.022 4.320 -0.003 0.000 0.216 73 A C 1.704 179.277 177.584 -0.018 0.000 1.186 73 A CA 2.240 54.311 52.037 0.057 0.000 0.620 73 A CB -1.028 17.994 19.000 0.037 0.000 0.822 73 A HN 0.418 nan 8.150 nan 0.000 0.443 74 D N -0.688 119.678 120.400 -0.056 0.000 2.092 74 D HA -0.166 4.472 4.640 -0.003 0.000 0.193 74 D C 1.727 177.930 176.300 -0.161 0.000 0.994 74 D CA 1.235 55.178 54.000 -0.096 0.000 0.828 74 D CB -0.183 40.554 40.800 -0.105 0.000 0.963 74 D HN 0.155 nan 8.370 nan 0.000 0.450 75 L N 0.446 121.502 121.223 -0.277 0.000 2.079 75 L HA -0.100 4.238 4.340 -0.003 0.000 0.210 75 L C 2.518 179.117 176.870 -0.452 0.000 1.081 75 L CA 1.418 55.925 54.840 -0.556 0.000 0.752 75 L CB -1.531 39.828 42.059 -1.167 0.000 0.896 75 L HN 0.156 nan 8.230 nan 0.000 0.433 76 S N -1.143 114.421 115.700 -0.228 0.000 2.368 76 S HA -0.230 4.238 4.470 -0.003 0.000 0.225 76 S C 1.899 176.482 174.600 -0.028 0.000 1.030 76 S CA 1.430 59.619 58.200 -0.020 0.000 0.999 76 S CB 0.058 63.286 63.200 0.047 0.000 0.844 76 S HN 0.558 nan 8.310 nan 0.000 0.459 77 Q N -0.475 119.296 119.800 -0.049 0.000 2.123 77 Q HA 0.034 4.373 4.340 -0.003 0.000 0.199 77 Q C 1.869 177.843 176.000 -0.043 0.000 0.966 77 Q CA 1.053 56.836 55.803 -0.034 0.000 0.845 77 Q CB -0.038 28.681 28.738 -0.032 0.000 0.907 77 Q HN 0.208 nan 8.270 nan 0.000 0.439 78 K N -0.000 120.355 120.400 -0.075 0.000 2.418 78 K HA 0.094 4.412 4.320 -0.003 0.000 0.195 78 K C -0.136 176.427 176.600 -0.061 0.000 1.035 78 K CA 0.262 56.506 56.287 -0.072 0.000 1.003 78 K CB 0.753 33.195 32.500 -0.096 0.000 0.793 78 K HN -0.104 nan 8.250 nan 0.000 0.494 79 S N 1.653 117.319 115.700 -0.057 0.000 2.269 79 S HA 0.194 4.662 4.470 -0.003 0.000 0.194 79 S C -2.137 172.491 174.600 0.046 0.000 1.547 79 S CA -1.142 57.058 58.200 0.001 0.000 1.186 79 S CB 1.341 64.556 63.200 0.025 0.000 1.069 79 S HN 0.055 nan 8.310 nan 0.000 0.473 80 P HA -0.173 nan 4.420 nan 0.000 0.218 80 P C 0.759 178.082 177.300 0.037 0.000 1.148 80 P CA 1.329 64.446 63.100 0.029 0.000 0.822 80 P CB 0.213 31.922 31.700 0.015 0.000 0.784 81 E N 0.501 120.727 120.200 0.043 0.000 2.160 81 E HA -0.117 4.231 4.350 -0.003 0.000 0.195 81 E C 1.308 177.929 176.600 0.036 0.000 0.991 81 E CA 0.969 57.391 56.400 0.036 0.000 0.810 81 E CB -1.027 28.695 29.700 0.038 0.000 0.742 81 E HN 0.334 nan 8.360 nan 0.000 0.466 82 L N 0.903 122.176 121.223 0.084 0.000 3.083 82 L HA 0.251 4.590 4.340 -0.003 0.000 0.286 82 L C 1.430 178.370 176.870 0.117 0.000 1.307 82 L CA -0.213 54.657 54.840 0.050 0.000 0.897 82 L CB 0.452 42.539 42.059 0.046 0.000 1.306 82 L HN 0.055 nan 8.230 nan 0.000 0.569 83 Q N 0.446 120.284 119.800 0.065 0.000 2.083 83 Q HA -0.171 4.168 4.340 -0.003 0.000 0.198 83 Q C 1.468 177.460 176.000 -0.013 0.000 0.969 83 Q CA 1.635 57.472 55.803 0.057 0.000 0.838 83 Q CB 0.367 29.124 28.738 0.031 0.000 0.900 83 Q HN 0.603 nan 8.270 nan 0.000 0.436 84 E N 0.133 120.297 120.200 -0.061 0.000 2.028 84 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 84 E C 1.915 178.245 176.600 -0.449 0.000 0.988 84 E CA 1.356 57.693 56.400 -0.104 0.000 0.799 84 E CB 0.084 29.788 29.700 0.007 0.000 0.755 84 E HN 0.356 nan 8.360 nan 0.000 0.447 85 E N 0.371 120.234 120.200 -0.562 0.000 2.070 85 E HA -0.189 4.159 4.350 -0.003 0.000 0.197 85 E C 1.729 177.719 176.600 -1.017 0.000 1.004 85 E CA 1.289 57.071 56.400 -1.031 0.000 0.805 85 E CB -0.298 29.011 29.700 -0.651 0.000 0.744 85 E HN 0.259 nan 8.360 nan 0.000 0.451 86 F N 0.047 119.688 119.950 -0.515 0.000 2.325 86 F HA 0.043 4.569 4.527 -0.001 0.000 0.299 86 F C 2.321 177.904 175.800 -0.363 0.000 1.090 86 F CA 0.661 58.401 58.000 -0.432 0.000 1.392 86 F CB -0.361 38.526 39.000 -0.187 0.000 1.053 86 F HN 0.118 nan 8.300 nan 0.000 0.521 87 G N 0.401 109.110 108.800 -0.152 0.000 2.453 87 G HA2 -0.336 3.623 3.960 -0.003 0.000 0.215 87 G HA3 -0.336 3.623 3.960 -0.003 0.000 0.215 87 G C 1.354 176.217 174.900 -0.062 0.000 1.201 87 G CA 1.223 46.278 45.100 -0.076 0.000 0.784 87 G HN 0.507 nan 8.290 nan 0.000 0.545 88 Y N 0.272 120.546 120.300 -0.042 0.000 2.439 88 Y HA 0.170 4.719 4.550 -0.002 0.000 0.292 88 Y C 2.250 178.106 175.900 -0.072 0.000 1.130 88 Y CA 0.507 58.576 58.100 -0.050 0.000 1.254 88 Y CB -0.734 37.690 38.460 -0.060 0.000 1.000 88 Y HN 0.076 nan 8.280 nan 0.000 0.554 89 N N 0.974 119.603 118.700 -0.120 0.000 2.216 89 N HA -0.081 4.657 4.740 -0.003 0.000 0.183 89 N C 2.030 177.566 175.510 0.044 0.000 1.017 89 N CA 1.232 54.192 53.050 -0.151 0.000 0.861 89 N CB -0.179 37.866 38.487 -0.736 0.000 0.986 89 N HN 0.546 nan 8.380 nan 0.000 0.428 90 A N 1.881 124.751 122.820 0.084 0.000 1.877 90 A HA -0.132 4.187 4.320 -0.003 0.000 0.216 90 A C 2.064 179.746 177.584 0.163 0.000 1.186 90 A CA 1.179 53.365 52.037 0.248 0.000 0.620 90 A CB -0.347 18.773 19.000 0.199 0.000 0.822 90 A HN 0.150 nan 8.150 nan 0.000 0.443 91 E N -0.226 120.042 120.200 0.115 0.000 2.038 91 E HA -0.153 4.195 4.350 -0.003 0.000 0.195 91 E C 2.192 178.844 176.600 0.086 0.000 1.000 91 E CA 1.827 58.282 56.400 0.091 0.000 0.803 91 E CB -1.166 28.582 29.700 0.081 0.000 0.750 91 E HN 0.579 nan 8.360 nan 0.000 0.448 92 T N 1.532 116.142 114.554 0.094 0.000 2.635 92 T HA -0.219 4.130 4.350 -0.003 0.000 0.267 92 T C 1.931 176.679 174.700 0.078 0.000 1.040 92 T CA 1.897 64.040 62.100 0.071 0.000 1.156 92 T CB -0.262 68.652 68.868 0.078 0.000 0.863 92 T HN 0.042 nan 8.240 nan 0.000 0.430 93 Q N 0.826 120.705 119.800 0.133 0.000 2.135 93 Q HA -0.034 4.305 4.340 -0.003 0.000 0.204 93 Q C 2.171 178.233 176.000 0.102 0.000 0.981 93 Q CA 1.609 57.495 55.803 0.139 0.000 0.856 93 Q CB -0.138 28.735 28.738 0.224 0.000 0.902 93 Q HN 0.463 nan 8.270 nan 0.000 0.425 94 K N -0.949 119.512 120.400 0.102 0.000 2.007 94 K HA -0.097 4.222 4.320 -0.003 0.000 0.206 94 K C 1.827 178.459 176.600 0.052 0.000 1.047 94 K CA 0.945 57.284 56.287 0.087 0.000 0.937 94 K CB -0.175 32.378 32.500 0.087 0.000 0.718 94 K HN 0.101 nan 8.250 nan 0.000 0.438 95 L N 0.963 122.205 121.223 0.032 0.000 2.083 95 L HA -0.145 4.193 4.340 -0.003 0.000 0.209 95 L C 2.021 178.881 176.870 -0.018 0.000 1.083 95 L CA 1.280 56.120 54.840 -0.000 0.000 0.752 95 L CB -0.487 41.562 42.059 -0.017 0.000 0.899 95 L HN 0.110 nan 8.230 nan 0.000 0.433 96 L N -1.336 119.880 121.223 -0.012 0.000 2.042 96 L HA -0.285 4.054 4.340 -0.003 0.000 0.210 96 L C 2.741 179.631 176.870 0.034 0.000 1.076 96 L CA 1.776 56.602 54.840 -0.023 0.000 0.749 96 L CB -0.891 41.170 42.059 0.003 0.000 0.893 96 L HN 0.470 nan 8.230 nan 0.000 0.432 97 C N -0.610 118.718 119.300 0.046 0.000 2.446 97 C HA -0.170 4.288 4.460 -0.003 0.000 0.277 97 C C 2.978 177.987 174.990 0.032 0.000 1.275 97 C CA 1.094 60.141 59.018 0.047 0.000 1.727 97 C CB -0.787 26.989 27.740 0.060 0.000 2.010 97 C HN 0.584 nan 8.230 nan 0.000 0.486 98 K N 0.674 121.086 120.400 0.021 0.000 1.991 98 K HA -0.207 4.112 4.320 -0.003 0.000 0.212 98 K C 1.776 178.390 176.600 0.023 0.000 1.049 98 K CA 2.458 58.750 56.287 0.009 0.000 0.932 98 K CB -0.559 31.942 32.500 0.002 0.000 0.717 98 K HN 0.673 nan 8.250 nan 0.000 0.441 99 N N -0.447 118.266 118.700 0.021 0.000 2.069 99 N HA -0.149 4.589 4.740 -0.003 0.000 0.191 99 N C 1.918 177.539 175.510 0.185 0.000 1.031 99 N CA 1.100 54.180 53.050 0.050 0.000 0.852 99 N CB -0.359 38.077 38.487 -0.085 0.000 1.018 99 N HN 0.401 nan 8.380 nan 0.000 0.423 100 G N 1.134 110.078 108.800 0.240 0.000 2.462 100 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.220 100 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.220 100 G C 1.249 176.169 174.900 0.032 0.000 1.121 100 G CA 0.718 45.913 45.100 0.159 0.000 0.758 100 G HN 0.394 nan 8.290 nan 0.000 0.559 101 E N -0.069 120.156 120.200 0.041 0.000 2.107 101 E HA -0.078 4.271 4.350 -0.003 0.000 0.191 101 E C 2.684 179.295 176.600 0.019 0.000 0.982 101 E CA 1.257 57.674 56.400 0.029 0.000 0.809 101 E CB -0.245 29.467 29.700 0.020 0.000 0.756 101 E HN 0.336 nan 8.360 nan 0.000 0.459 102 T N 2.178 116.744 114.554 0.021 0.000 2.674 102 T HA -0.145 4.203 4.350 -0.003 0.000 0.265 102 T C 1.916 176.608 174.700 -0.013 0.000 1.039 102 T CA 0.959 63.064 62.100 0.009 0.000 1.150 102 T CB -0.309 68.569 68.868 0.016 0.000 0.864 102 T HN 0.055 nan 8.240 nan 0.000 0.427 103 L N 1.233 122.436 121.223 -0.034 0.000 2.043 103 L HA -0.027 4.312 4.340 -0.003 0.000 0.212 103 L C 2.150 178.948 176.870 -0.119 0.000 1.075 103 L CA 1.560 56.312 54.840 -0.145 0.000 0.752 103 L CB -0.921 40.892 42.059 -0.409 0.000 0.891 103 L HN 0.180 nan 8.230 nan 0.000 0.432 104 L N -0.093 121.088 121.223 -0.070 0.000 2.083 104 L HA 0.013 4.351 4.340 -0.003 0.000 0.209 104 L C 2.315 179.205 176.870 0.032 0.000 1.083 104 L CA 1.943 56.778 54.840 -0.009 0.000 0.752 104 L CB -1.339 40.742 42.059 0.037 0.000 0.899 104 L HN 0.336 nan 8.230 nan 0.000 0.433 105 G N -1.023 107.795 108.800 0.029 0.000 2.433 105 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.216 105 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.216 105 G C 1.625 176.584 174.900 0.099 0.000 1.186 105 G CA 0.930 46.064 45.100 0.056 0.000 0.779 105 G HN 0.616 nan 8.290 nan 0.000 0.543 106 A N 0.177 123.030 122.820 0.056 0.000 1.873 106 A HA -0.035 4.283 4.320 -0.003 0.000 0.218 106 A C 2.625 180.340 177.584 0.219 0.000 1.193 106 A CA 2.278 54.373 52.037 0.096 0.000 0.629 106 A CB -0.905 18.085 19.000 -0.015 0.000 0.826 106 A HN 0.352 nan 8.150 nan 0.000 0.447 107 V N 0.968 120.963 119.914 0.135 0.000 2.392 107 V HA -0.279 3.839 4.120 -0.003 0.000 0.249 107 V C 2.343 178.613 176.094 0.293 0.000 1.059 107 V CA 2.116 64.564 62.300 0.245 0.000 1.051 107 V CB -1.022 30.877 31.823 0.127 0.000 0.658 107 V HN 0.555 nan 8.190 nan 0.000 0.455 108 N N -0.340 118.481 118.700 0.202 0.000 2.142 108 N HA -0.149 4.590 4.740 -0.003 0.000 0.186 108 N C 1.746 177.373 175.510 0.196 0.000 1.023 108 N CA 1.561 54.706 53.050 0.158 0.000 0.852 108 N CB -0.367 38.183 38.487 0.105 0.000 0.998 108 N HN 0.527 nan 8.380 nan 0.000 0.424 109 F N 0.965 120.985 119.950 0.116 0.000 2.134 109 F HA -0.167 4.358 4.527 -0.003 0.000 0.299 109 F C 2.156 178.051 175.800 0.159 0.000 1.097 109 F CA 0.923 58.990 58.000 0.112 0.000 1.264 109 F CB -0.451 38.613 39.000 0.108 0.000 1.001 109 F HN -0.079 nan 8.300 nan 0.000 0.479 110 F N 0.719 120.810 119.950 0.235 0.000 2.000 110 F HA -0.265 4.260 4.527 -0.003 0.000 0.296 110 F C 2.281 178.060 175.800 -0.035 0.000 1.159 110 F CA 2.392 60.474 58.000 0.137 0.000 1.183 110 F CB -1.132 38.028 39.000 0.267 0.000 0.959 110 F HN -0.179 nan 8.300 nan 0.000 0.490 111 V N -0.032 119.920 119.914 0.063 0.000 2.278 111 V HA -0.384 3.734 4.120 -0.003 0.000 0.251 111 V C 2.653 178.633 176.094 -0.190 0.000 1.062 111 V CA 2.142 64.371 62.300 -0.118 0.000 1.038 111 V CB -1.707 30.136 31.823 0.034 0.000 0.646 111 V HN 0.599 nan 8.190 nan 0.000 0.447 112 S N -0.033 115.575 115.700 -0.153 0.000 2.378 112 S HA -0.271 4.197 4.470 -0.003 0.000 0.221 112 S C 2.238 176.675 174.600 -0.271 0.000 1.037 112 S CA 2.332 60.416 58.200 -0.193 0.000 1.069 112 S CB -0.586 62.495 63.200 -0.198 0.000 1.006 112 S HN 0.629 nan 8.310 nan 0.000 0.423 113 S N 1.582 117.032 115.700 -0.417 0.000 2.368 113 S HA -0.143 4.325 4.470 -0.003 0.000 0.226 113 S C 1.811 176.240 174.600 -0.284 0.000 1.044 113 S CA 1.914 59.875 58.200 -0.398 0.000 1.062 113 S CB -0.744 62.145 63.200 -0.518 0.000 0.931 113 S HN 0.581 nan 8.310 nan 0.000 0.440 114 I N 2.103 122.458 120.570 -0.359 0.000 2.264 114 I HA -0.220 3.948 4.170 -0.003 0.000 0.248 114 I C 2.498 178.502 176.117 -0.189 0.000 1.111 114 I CA 1.024 62.134 61.300 -0.317 0.000 1.382 114 I CB -0.486 37.194 38.000 -0.534 0.000 1.060 114 I HN 0.412 nan 8.210 nan 0.000 0.418 115 N N 0.596 119.183 118.700 -0.189 0.000 2.166 115 N HA -0.175 4.564 4.740 -0.003 0.000 0.186 115 N C 1.707 177.160 175.510 -0.095 0.000 1.019 115 N CA 1.991 54.968 53.050 -0.121 0.000 0.856 115 N CB 0.057 38.475 38.487 -0.115 0.000 0.993 115 N HN 0.284 nan 8.380 nan 0.000 0.426 116 T N 1.644 116.130 114.554 -0.113 0.000 2.708 116 T HA -0.128 4.220 4.350 -0.003 0.000 0.266 116 T C 1.768 176.431 174.700 -0.062 0.000 1.037 116 T CA 0.671 62.720 62.100 -0.085 0.000 1.146 116 T CB -0.306 68.504 68.868 -0.098 0.000 0.865 116 T HN 0.165 nan 8.240 nan 0.000 0.435 117 L N 1.226 122.412 121.223 -0.063 0.000 2.549 117 L HA 0.066 4.404 4.340 -0.003 0.000 0.229 117 L C 1.728 178.586 176.870 -0.020 0.000 1.158 117 L CA 0.977 55.799 54.840 -0.030 0.000 0.842 117 L CB -0.242 41.811 42.059 -0.009 0.000 0.952 117 L HN 0.075 nan 8.230 nan 0.000 0.452 118 V N -2.065 117.832 119.914 -0.029 0.000 2.854 118 V HA -0.043 4.075 4.120 -0.003 0.000 0.236 118 V C 2.296 178.372 176.094 -0.029 0.000 1.157 118 V CA 1.243 63.529 62.300 -0.023 0.000 1.187 118 V CB -0.122 31.694 31.823 -0.012 0.000 0.949 118 V HN 0.549 nan 8.190 nan 0.000 0.488 119 T N -1.880 112.653 114.554 -0.034 0.000 3.023 119 T HA 0.012 4.360 4.350 -0.003 0.000 0.266 119 T C 1.439 176.122 174.700 -0.029 0.000 1.093 119 T CA 1.143 63.224 62.100 -0.031 0.000 1.129 119 T CB 0.136 68.983 68.868 -0.034 0.000 0.899 119 T HN 0.431 nan 8.240 nan 0.000 0.491 120 K N 0.373 120.755 120.400 -0.031 0.000 2.557 120 K HA 0.219 4.537 4.320 -0.003 0.000 0.246 120 K C 2.488 179.073 176.600 -0.024 0.000 1.206 120 K CA 0.568 56.838 56.287 -0.027 0.000 0.820 120 K CB -0.432 32.051 32.500 -0.028 0.000 1.588 120 K HN -0.004 nan 8.250 nan 0.000 0.409 121 T N 2.488 117.028 114.554 -0.023 0.000 2.653 121 T HA -0.249 4.099 4.350 -0.003 0.000 0.267 121 T C 1.891 176.579 174.700 -0.020 0.000 1.037 121 T CA 1.961 64.051 62.100 -0.017 0.000 1.159 121 T CB -0.208 68.653 68.868 -0.012 0.000 0.859 121 T HN 0.178 nan 8.240 nan 0.000 0.449 122 M N -0.053 119.531 119.600 -0.028 0.000 2.334 122 M HA 0.031 4.509 4.480 -0.003 0.000 0.266 122 M C 2.481 178.763 176.300 -0.030 0.000 1.082 122 M CA 1.081 56.360 55.300 -0.036 0.000 1.141 122 M CB -0.167 32.402 32.600 -0.052 0.000 1.380 122 M HN 0.132 nan 8.290 nan 0.000 0.440 123 E N 1.120 121.304 120.200 -0.026 0.000 2.047 123 E HA -0.240 4.108 4.350 -0.003 0.000 0.191 123 E C 1.567 178.156 176.600 -0.018 0.000 0.987 123 E CA 1.600 57.988 56.400 -0.021 0.000 0.799 123 E CB -0.174 29.514 29.700 -0.020 0.000 0.752 123 E HN 0.299 nan 8.360 nan 0.000 0.449 124 D N -0.990 119.398 120.400 -0.020 0.000 2.203 124 D HA -0.162 4.476 4.640 -0.003 0.000 0.199 124 D C 1.541 177.829 176.300 -0.020 0.000 0.997 124 D CA 1.703 55.691 54.000 -0.020 0.000 0.863 124 D CB -0.216 40.570 40.800 -0.023 0.000 0.928 124 D HN 0.228 nan 8.370 nan 0.000 0.458 125 T N -0.289 114.253 114.554 -0.020 0.000 2.937 125 T HA -0.001 4.348 4.350 -0.003 0.000 0.260 125 T C 1.607 176.299 174.700 -0.014 0.000 1.051 125 T CA 0.090 62.178 62.100 -0.020 0.000 1.141 125 T CB -0.023 68.832 68.868 -0.021 0.000 0.879 125 T HN 0.048 nan 8.240 nan 0.000 0.459 126 L N 0.978 122.194 121.223 -0.013 0.000 2.376 126 L HA 0.289 4.627 4.340 -0.003 0.000 0.219 126 L C 2.104 178.979 176.870 0.008 0.000 1.133 126 L CA 1.196 56.034 54.840 -0.003 0.000 0.816 126 L CB -0.568 41.485 42.059 -0.010 0.000 0.933 126 L HN 0.263 nan 8.230 nan 0.000 0.449 127 M N -1.737 117.864 119.600 0.002 0.000 2.193 127 M HA -0.129 4.349 4.480 -0.003 0.000 0.265 127 M C 1.631 177.940 176.300 0.016 0.000 1.071 127 M CA 1.543 56.846 55.300 0.005 0.000 1.140 127 M CB -0.030 32.568 32.600 -0.003 0.000 1.369 127 M HN 0.136 nan 8.290 nan 0.000 0.423 128 T N 0.068 114.628 114.554 0.011 0.000 3.113 128 T HA -0.015 4.333 4.350 -0.003 0.000 0.263 128 T C 1.547 176.285 174.700 0.065 0.000 1.143 128 T CA 0.739 62.851 62.100 0.020 0.000 1.090 128 T CB -0.188 68.674 68.868 -0.009 0.000 0.922 128 T HN 0.226 nan 8.240 nan 0.000 0.521 129 V N 0.917 120.876 119.914 0.074 0.000 2.599 129 V HA 0.015 4.134 4.120 -0.003 0.000 0.245 129 V C 2.471 178.656 176.094 0.152 0.000 1.046 129 V CA 0.915 63.310 62.300 0.158 0.000 1.065 129 V CB -0.186 31.701 31.823 0.105 0.000 0.703 129 V HN 0.326 nan 8.190 nan 0.000 0.464 130 K N 0.095 120.536 120.400 0.069 0.000 2.097 130 K HA -0.182 4.137 4.320 -0.003 0.000 0.206 130 K C 2.175 178.786 176.600 0.020 0.000 1.049 130 K CA 1.397 57.703 56.287 0.031 0.000 0.933 130 K CB -0.159 32.350 32.500 0.016 0.000 0.717 130 K HN 0.530 nan 8.250 nan 0.000 0.442 131 Q N -0.227 119.597 119.800 0.041 0.000 1.990 131 Q HA -0.200 4.138 4.340 -0.003 0.000 0.200 131 Q C 2.076 178.103 176.000 0.045 0.000 0.980 131 Q CA 1.727 57.550 55.803 0.034 0.000 0.832 131 Q CB -0.415 28.346 28.738 0.039 0.000 0.897 131 Q HN 0.344 nan 8.270 nan 0.000 0.427 132 Y N 1.910 122.197 120.300 -0.023 0.000 2.181 132 Y HA -0.284 4.265 4.550 -0.003 0.000 0.284 132 Y C 1.560 177.467 175.900 0.011 0.000 1.179 132 Y CA 2.011 60.090 58.100 -0.035 0.000 1.179 132 Y CB -0.183 38.236 38.460 -0.068 0.000 0.973 132 Y HN 0.133 nan 8.280 nan 0.000 0.519 133 E N -0.031 119.946 120.200 -0.372 0.000 2.208 133 E HA -0.055 4.293 4.350 -0.003 0.000 0.193 133 E C 2.326 178.808 176.600 -0.197 0.000 0.988 133 E CA 0.657 56.813 56.400 -0.406 0.000 0.828 133 E CB -0.253 29.335 29.700 -0.186 0.000 0.763 133 E HN 0.589 nan 8.360 nan 0.000 0.478 134 A N 1.110 123.868 122.820 -0.104 0.000 2.067 134 A HA 0.060 4.379 4.320 -0.003 0.000 0.219 134 A C 1.811 179.368 177.584 -0.044 0.000 1.158 134 A CA 1.313 53.318 52.037 -0.054 0.000 0.661 134 A CB 0.029 19.013 19.000 -0.027 0.000 0.801 134 A HN 0.190 nan 8.150 nan 0.000 0.452 135 A N -1.097 121.698 122.820 -0.042 0.000 2.956 135 A HA 0.557 4.875 4.320 -0.003 0.000 0.294 135 A C 1.039 178.699 177.584 0.126 0.000 0.993 135 A CA 0.132 52.193 52.037 0.040 0.000 1.032 135 A CB -0.080 18.970 19.000 0.083 0.000 1.129 135 A HN 0.461 nan 8.150 nan 0.000 0.505 136 R N -0.942 119.539 120.500 -0.031 0.000 2.342 136 R HA 0.242 4.581 4.340 -0.003 0.000 0.179 136 R C 0.516 176.852 176.300 0.060 0.000 0.989 136 R CA 0.345 56.431 56.100 -0.023 0.000 1.125 136 R CB -0.138 29.813 30.300 -0.582 0.000 1.211 136 R HN 0.362 nan 8.270 nan 0.000 0.568 137 L N 2.212 123.426 121.223 -0.016 0.000 2.341 137 L HA 0.074 4.412 4.340 -0.003 0.000 0.214 137 L C 1.985 178.866 176.870 0.018 0.000 1.115 137 L CA 1.236 56.081 54.840 0.009 0.000 0.820 137 L CB -0.377 41.678 42.059 -0.007 0.000 0.944 137 L HN 0.338 nan 8.230 nan 0.000 0.452 138 E N -0.666 119.540 120.200 0.011 0.000 2.118 138 E HA -0.323 4.026 4.350 -0.003 0.000 0.195 138 E C 2.061 178.677 176.600 0.026 0.000 0.992 138 E CA 1.725 58.130 56.400 0.009 0.000 0.804 138 E CB -0.880 28.787 29.700 -0.054 0.000 0.741 138 E HN 0.507 nan 8.360 nan 0.000 0.458 139 Y N 1.191 121.391 120.300 -0.166 0.000 2.395 139 Y HA -0.066 4.482 4.550 -0.003 0.000 0.293 139 Y C 1.760 177.587 175.900 -0.121 0.000 1.123 139 Y CA 1.581 59.546 58.100 -0.225 0.000 1.227 139 Y CB 0.106 38.224 38.460 -0.569 0.000 1.012 139 Y HN 0.126 nan 8.280 nan 0.000 0.552 140 D N -0.340 120.012 120.400 -0.080 0.000 2.271 140 D HA -0.038 4.600 4.640 -0.003 0.000 0.206 140 D C 1.920 178.175 176.300 -0.075 0.000 0.967 140 D CA 0.958 54.897 54.000 -0.102 0.000 0.867 140 D CB 0.278 41.076 40.800 -0.003 0.000 0.960 140 D HN 0.445 nan 8.370 nan 0.000 0.509 141 A N 0.059 122.869 122.820 -0.016 0.000 1.844 141 A HA -0.117 4.201 4.320 -0.003 0.000 0.212 141 A C 1.925 179.528 177.584 0.031 0.000 1.221 141 A CA 0.603 52.650 52.037 0.018 0.000 0.607 141 A CB -1.264 17.774 19.000 0.063 0.000 0.878 141 A HN 0.233 nan 8.150 nan 0.000 0.451 142 Y N 0.479 120.716 120.300 -0.105 0.000 2.538 142 Y HA -0.174 4.374 4.550 -0.003 0.000 0.287 142 Y C 2.447 178.256 175.900 -0.152 0.000 1.157 142 Y CA 1.586 59.623 58.100 -0.104 0.000 1.338 142 Y CB -0.292 38.119 38.460 -0.081 0.000 0.970 142 Y HN 0.386 nan 8.280 nan 0.000 0.564 143 R N -1.212 119.226 120.500 -0.103 0.000 2.064 143 R HA -0.068 4.270 4.340 -0.003 0.000 0.221 143 R C 1.974 178.195 176.300 -0.132 0.000 1.136 143 R CA 1.682 57.670 56.100 -0.186 0.000 0.980 143 R CB -0.344 29.771 30.300 -0.307 0.000 0.876 143 R HN 0.061 nan 8.270 nan 0.000 0.437 144 T N 1.211 115.701 114.554 -0.106 0.000 3.035 144 T HA -0.051 4.298 4.350 -0.003 0.000 0.268 144 T C 0.540 175.185 174.700 -0.092 0.000 1.109 144 T CA 1.208 63.258 62.100 -0.083 0.000 1.119 144 T CB -0.119 68.712 68.868 -0.061 0.000 0.900 144 T HN 0.314 nan 8.240 nan 0.000 0.503 145 D N 1.277 121.607 120.400 -0.118 0.000 2.121 145 D HA 0.047 4.686 4.640 -0.003 0.000 0.209 145 D C 1.625 177.816 176.300 -0.181 0.000 0.981 145 D CA 0.406 54.310 54.000 -0.160 0.000 0.875 145 D CB -0.690 39.967 40.800 -0.239 0.000 1.016 145 D HN 0.130 nan 8.370 nan 0.000 0.452 146 L N 1.071 122.155 121.223 -0.231 0.000 2.749 146 L HA -0.026 4.312 4.340 -0.003 0.000 0.245 146 L C 1.507 178.307 176.870 -0.117 0.000 1.156 146 L CA 0.943 55.670 54.840 -0.189 0.000 0.890 146 L CB -0.443 41.499 42.059 -0.195 0.000 1.036 146 L HN -0.057 nan 8.230 nan 0.000 0.441 147 E N -0.641 119.495 120.200 -0.107 0.000 2.190 147 E HA -0.146 4.202 4.350 -0.003 0.000 0.191 147 E C 1.890 178.450 176.600 -0.067 0.000 0.978 147 E CA 0.847 57.199 56.400 -0.080 0.000 0.839 147 E CB 0.166 29.820 29.700 -0.077 0.000 0.787 147 E HN 0.509 nan 8.360 nan 0.000 0.473 148 E N -0.103 120.053 120.200 -0.074 0.000 2.106 148 E HA -0.009 4.340 4.350 -0.003 0.000 0.192 148 E C 0.214 176.780 176.600 -0.056 0.000 0.984 148 E CA 0.595 56.958 56.400 -0.061 0.000 0.806 148 E CB 0.069 29.730 29.700 -0.065 0.000 0.750 148 E HN 0.214 nan 8.360 nan 0.000 0.458 149 L N 0.663 121.846 121.223 -0.066 0.000 2.270 149 L HA 0.333 4.671 4.340 -0.003 0.000 0.286 149 L C -1.097 175.745 176.870 -0.047 0.000 1.059 149 L CA -0.223 54.584 54.840 -0.055 0.000 0.839 149 L CB 0.626 42.648 42.059 -0.062 0.000 1.221 149 L HN -0.108 nan 8.230 nan 0.000 0.431 150 S N 4.561 120.238 115.700 -0.037 0.000 2.467 150 S HA 0.345 4.813 4.470 -0.003 0.000 0.320 150 S C -1.168 173.418 174.600 -0.024 0.000 0.940 150 S CA -0.648 57.533 58.200 -0.030 0.000 0.896 150 S CB 0.571 63.751 63.200 -0.033 0.000 1.172 150 S HN 0.564 nan 8.310 nan 0.000 0.450 151 L N 2.207 123.418 121.223 -0.020 0.000 2.586 151 L HA -0.101 4.237 4.340 -0.003 0.000 0.690 151 L C 0.990 177.850 176.870 -0.016 0.000 1.053 151 L CA 1.110 55.941 54.840 -0.016 0.000 1.383 151 L CB -1.458 40.592 42.059 -0.015 0.000 2.057 151 L HN 0.788 nan 8.230 nan 0.000 0.951 152 G N 1.152 109.943 108.800 -0.015 0.000 2.606 152 G HA2 0.613 4.572 3.960 -0.003 0.000 0.213 152 G HA3 0.613 4.572 3.960 -0.003 0.000 0.213 152 G C -1.052 173.841 174.900 -0.012 0.000 2.020 152 G CA 0.336 45.428 45.100 -0.015 0.000 0.814 152 G HN 0.499 nan 8.290 nan 0.000 0.685 174 D N 1.633 122.031 120.400 -0.004 0.000 3.321 174 D HA -0.076 4.562 4.640 -0.003 0.000 0.516 174 D C -0.262 176.049 176.300 0.019 0.000 0.678 174 D CA -0.276 53.721 54.000 -0.007 0.000 1.004 174 D CB -0.358 40.440 40.800 -0.003 0.000 1.598 174 D HN 0.465 nan 8.370 nan 0.000 0.266 175 K N 0.520 120.936 120.400 0.027 0.000 2.596 175 K HA 0.128 4.447 4.320 -0.003 0.000 0.211 175 K C 0.743 177.376 176.600 0.056 0.000 1.046 175 K CA -0.264 56.038 56.287 0.025 0.000 1.202 175 K CB -0.133 32.372 32.500 0.009 0.000 0.925 175 K HN 0.248 nan 8.250 nan 0.000 0.486 176 Y N 1.090 121.350 120.300 -0.067 0.000 2.516 176 Y HA -0.038 4.510 4.550 -0.003 0.000 0.291 176 Y C 1.050 176.942 175.900 -0.014 0.000 1.131 176 Y CA 1.212 59.284 58.100 -0.047 0.000 1.281 176 Y CB 0.292 38.667 38.460 -0.141 0.000 1.013 176 Y HN 0.100 nan 8.280 nan 0.000 0.554 177 E N -0.131 120.036 120.200 -0.055 0.000 2.452 177 E HA 0.008 4.356 4.350 -0.003 0.000 0.197 177 E C 1.710 178.251 176.600 -0.099 0.000 1.022 177 E CA 0.037 56.359 56.400 -0.129 0.000 0.890 177 E CB 0.190 29.872 29.700 -0.030 0.000 0.918 177 E HN 0.353 nan 8.360 nan 0.000 0.496 178 K N 1.176 121.541 120.400 -0.059 0.000 2.137 178 K HA 0.029 4.347 4.320 -0.003 0.000 0.202 178 K C 1.898 178.460 176.600 -0.064 0.000 1.052 178 K CA 0.500 56.757 56.287 -0.050 0.000 0.961 178 K CB 0.217 32.701 32.500 -0.026 0.000 0.741 178 K HN 0.101 nan 8.250 nan 0.000 0.452 179 L N 0.543 121.732 121.223 -0.057 0.000 2.240 179 L HA -0.054 4.284 4.340 -0.003 0.000 0.211 179 L C 2.556 179.353 176.870 -0.122 0.000 1.106 179 L CA 0.595 55.409 54.840 -0.043 0.000 0.793 179 L CB -0.266 41.814 42.059 0.034 0.000 0.927 179 L HN 0.185 nan 8.230 nan 0.000 0.446 180 R N 0.745 121.124 120.500 -0.202 0.000 2.105 180 R HA -0.139 4.199 4.340 -0.003 0.000 0.239 180 R C 2.132 178.285 176.300 -0.244 0.000 1.135 180 R CA 1.720 57.625 56.100 -0.324 0.000 0.967 180 R CB -0.617 29.482 30.300 -0.335 0.000 0.861 180 R HN 0.257 nan 8.270 nan 0.000 0.442 181 G N -0.650 108.055 108.800 -0.158 0.000 2.448 181 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.218 181 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.218 181 G C -0.048 174.786 174.900 -0.110 0.000 1.135 181 G CA 0.656 45.688 45.100 -0.114 0.000 0.784 181 G HN 0.376 nan 8.290 nan 0.000 0.543 182 D N -0.473 119.858 120.400 -0.116 0.000 3.110 182 D HA 0.397 5.035 4.640 -0.003 0.000 0.254 182 D C 0.496 176.723 176.300 -0.122 0.000 1.283 182 D CA 0.041 53.982 54.000 -0.098 0.000 0.944 182 D CB 1.050 41.809 40.800 -0.069 0.000 1.066 182 D HN 0.018 nan 8.370 nan 0.000 0.496 183 V N -0.676 119.141 119.914 -0.163 0.000 4.785 183 V HA 0.250 4.368 4.120 -0.003 0.000 0.500 183 V C 0.492 176.464 176.094 -0.204 0.000 1.953 183 V CA 0.804 62.974 62.300 -0.217 0.000 2.247 183 V CB 0.010 31.569 31.823 -0.440 0.000 1.045 183 V HN 0.273 nan 8.190 nan 0.000 0.421 184 A N -0.170 122.561 122.820 -0.149 0.000 1.975 184 A HA 0.438 4.756 4.320 -0.003 0.000 0.197 184 A C 1.188 178.763 177.584 -0.016 0.000 1.537 184 A CA 1.042 53.018 52.037 -0.102 0.000 0.972 184 A CB -0.028 18.902 19.000 -0.118 0.000 1.019 184 A HN 0.398 nan 8.150 nan 0.000 0.488 185 I N -0.142 120.431 120.570 0.006 0.000 3.427 185 I HA 0.127 4.295 4.170 -0.003 0.000 0.288 185 I C 1.920 178.122 176.117 0.142 0.000 1.249 185 I CA 0.885 62.259 61.300 0.122 0.000 1.421 185 I CB 0.209 38.242 38.000 0.056 0.000 1.086 185 I HN 0.028 nan 8.210 nan 0.000 0.448 186 K N 0.400 120.814 120.400 0.023 0.000 2.284 186 K HA 0.179 4.498 4.320 -0.003 0.000 0.198 186 K C 1.973 178.601 176.600 0.048 0.000 1.048 186 K CA 0.638 56.925 56.287 -0.001 0.000 0.987 186 K CB 0.091 32.562 32.500 -0.049 0.000 0.800 186 K HN 0.293 nan 8.250 nan 0.000 0.486 187 L N 1.075 122.314 121.223 0.026 0.000 2.022 187 L HA -0.108 4.230 4.340 -0.003 0.000 0.204 187 L C 1.990 178.878 176.870 0.030 0.000 1.076 187 L CA 1.319 56.163 54.840 0.006 0.000 0.749 187 L CB -0.194 41.840 42.059 -0.041 0.000 0.903 187 L HN -0.017 nan 8.230 nan 0.000 0.439 188 K N -0.498 119.921 120.400 0.033 0.000 2.152 188 K HA -0.203 4.116 4.320 -0.003 0.000 0.206 188 K C 1.871 178.449 176.600 -0.037 0.000 1.048 188 K CA 1.587 57.863 56.287 -0.018 0.000 0.933 188 K CB -0.293 32.178 32.500 -0.048 0.000 0.721 188 K HN 0.221 nan 8.250 nan 0.000 0.447 189 F N 0.563 120.488 119.950 -0.042 0.000 2.502 189 F HA -0.098 4.428 4.527 -0.003 0.000 0.298 189 F C 1.946 177.728 175.800 -0.031 0.000 1.111 189 F CA 0.471 58.451 58.000 -0.033 0.000 1.445 189 F CB -0.025 38.956 39.000 -0.032 0.000 1.081 189 F HN -0.026 nan 8.300 nan 0.000 0.558 190 L N 0.268 121.562 121.223 0.118 0.000 2.095 190 L HA -0.095 4.243 4.340 -0.003 0.000 0.204 190 L C 2.310 179.186 176.870 0.010 0.000 1.080 190 L CA 1.693 56.563 54.840 0.051 0.000 0.759 190 L CB -0.794 41.276 42.059 0.017 0.000 0.914 190 L HN 0.058 nan 8.230 nan 0.000 0.439 191 E N 0.064 120.255 120.200 -0.015 0.000 2.153 191 E HA -0.236 4.112 4.350 -0.003 0.000 0.194 191 E C 1.924 178.508 176.600 -0.028 0.000 0.988 191 E CA 1.692 58.074 56.400 -0.032 0.000 0.811 191 E CB -0.170 29.503 29.700 -0.046 0.000 0.746 191 E HN 0.633 nan 8.360 nan 0.000 0.466 192 E N -0.308 119.863 120.200 -0.048 0.000 2.106 192 E HA -0.167 4.182 4.350 -0.003 0.000 0.192 192 E C 1.942 178.539 176.600 -0.004 0.000 0.984 192 E CA 1.101 57.470 56.400 -0.052 0.000 0.806 192 E CB -0.194 29.440 29.700 -0.111 0.000 0.750 192 E HN 0.271 nan 8.360 nan 0.000 0.458 193 N N 0.982 119.693 118.700 0.018 0.000 2.120 193 N HA -0.152 4.586 4.740 -0.003 0.000 0.188 193 N C 1.602 177.138 175.510 0.044 0.000 1.024 193 N CA 0.987 54.060 53.050 0.039 0.000 0.852 193 N CB 0.031 38.546 38.487 0.047 0.000 1.003 193 N HN 0.013 nan 8.380 nan 0.000 0.424 194 K N 0.454 120.876 120.400 0.036 0.000 1.987 194 K HA -0.161 4.158 4.320 -0.003 0.000 0.216 194 K C 1.638 178.293 176.600 0.091 0.000 1.051 194 K CA 1.377 57.704 56.287 0.066 0.000 0.942 194 K CB -0.168 32.354 32.500 0.038 0.000 0.722 194 K HN 0.068 nan 8.250 nan 0.000 0.444 195 I N 1.892 122.503 120.570 0.067 0.000 2.151 195 I HA -0.320 3.848 4.170 -0.003 0.000 0.243 195 I C 2.117 178.296 176.117 0.105 0.000 1.080 195 I CA 1.712 63.058 61.300 0.076 0.000 1.339 195 I CB -1.172 36.846 38.000 0.029 0.000 1.039 195 I HN 0.281 nan 8.210 nan 0.000 0.409 196 K N 0.412 120.858 120.400 0.078 0.000 2.009 196 K HA -0.131 4.187 4.320 -0.003 0.000 0.210 196 K C 2.128 178.806 176.600 0.130 0.000 1.049 196 K CA 1.522 57.868 56.287 0.098 0.000 0.929 196 K CB -0.419 32.121 32.500 0.067 0.000 0.714 196 K HN 0.182 nan 8.250 nan 0.000 0.440 197 V N 1.478 121.451 119.914 0.097 0.000 2.270 197 V HA -0.244 3.874 4.120 -0.003 0.000 0.245 197 V C 2.386 178.532 176.094 0.087 0.000 1.043 197 V CA 1.534 63.883 62.300 0.082 0.000 1.014 197 V CB -0.424 31.424 31.823 0.042 0.000 0.645 197 V HN 0.306 nan 8.190 nan 0.000 0.447 198 M N -0.084 119.570 119.600 0.091 0.000 2.149 198 M HA -0.176 4.302 4.480 -0.003 0.000 0.261 198 M C 2.252 178.612 176.300 0.101 0.000 1.064 198 M CA 2.133 57.477 55.300 0.073 0.000 1.102 198 M CB -1.562 31.088 32.600 0.084 0.000 1.369 198 M HN 0.616 nan 8.290 nan 0.000 0.408 199 H N 0.558 119.668 119.070 0.067 0.000 2.319 199 H HA -0.150 4.404 4.556 -0.003 0.000 0.299 199 H C 2.194 177.576 175.328 0.091 0.000 1.092 199 H CA 2.555 58.643 56.048 0.066 0.000 1.302 199 H CB -0.039 29.754 29.762 0.051 0.000 1.373 199 H HN 0.339 nan 8.280 nan 0.000 0.497 200 K N -0.523 119.860 120.400 -0.029 0.000 2.025 200 K HA -0.153 4.166 4.320 -0.003 0.000 0.207 200 K C 2.298 178.939 176.600 0.068 0.000 1.049 200 K CA 1.319 57.592 56.287 -0.023 0.000 0.933 200 K CB 0.106 32.678 32.500 0.120 0.000 0.714 200 K HN 0.285 nan 8.250 nan 0.000 0.438 201 Q N 0.621 120.508 119.800 0.145 0.000 2.061 201 Q HA -0.171 4.167 4.340 -0.003 0.000 0.204 201 Q C 2.127 178.351 176.000 0.374 0.000 0.984 201 Q CA 1.103 57.075 55.803 0.282 0.000 0.846 201 Q CB -0.393 28.437 28.738 0.153 0.000 0.902 201 Q HN 0.248 nan 8.270 nan 0.000 0.421 202 L N 0.090 121.450 121.223 0.229 0.000 2.079 202 L HA -0.138 4.200 4.340 -0.003 0.000 0.210 202 L C 2.284 179.237 176.870 0.138 0.000 1.081 202 L CA 1.274 56.221 54.840 0.178 0.000 0.752 202 L CB -0.873 41.225 42.059 0.065 0.000 0.896 202 L HN 0.172 nan 8.230 nan 0.000 0.433 203 L N -2.001 119.250 121.223 0.047 0.000 2.131 203 L HA -0.136 4.203 4.340 -0.003 0.000 0.206 203 L C 2.295 179.235 176.870 0.118 0.000 1.087 203 L CA 0.719 55.583 54.840 0.039 0.000 0.767 203 L CB -0.115 41.880 42.059 -0.105 0.000 0.917 203 L HN 0.178 nan 8.230 nan 0.000 0.441 204 L N -1.868 119.438 121.223 0.139 0.000 2.027 204 L HA -0.248 4.090 4.340 -0.003 0.000 0.206 204 L C 2.421 179.369 176.870 0.130 0.000 1.074 204 L CA 1.320 56.235 54.840 0.125 0.000 0.745 204 L CB -0.607 41.547 42.059 0.157 0.000 0.898 204 L HN 0.203 nan 8.230 nan 0.000 0.433 205 F N 0.591 120.547 119.950 0.010 0.000 2.043 205 F HA -0.365 4.160 4.527 -0.003 0.000 0.297 205 F C 2.721 178.465 175.800 -0.094 0.000 1.121 205 F CA 2.361 60.267 58.000 -0.156 0.000 1.199 205 F CB -0.418 38.250 39.000 -0.554 0.000 0.968 205 F HN 0.114 nan 8.300 nan 0.000 0.478 206 H N 0.138 119.257 119.070 0.082 0.000 2.319 206 H HA -0.161 4.394 4.556 -0.003 0.000 0.299 206 H C 2.134 177.430 175.328 -0.053 0.000 1.092 206 H CA 2.330 58.379 56.048 0.001 0.000 1.302 206 H CB -0.452 29.349 29.762 0.064 0.000 1.373 206 H HN 0.214 nan 8.280 nan 0.000 0.497 207 N N 0.291 119.005 118.700 0.024 0.000 2.120 207 N HA -0.132 4.606 4.740 -0.003 0.000 0.188 207 N C 2.024 177.476 175.510 -0.096 0.000 1.024 207 N CA 1.204 54.233 53.050 -0.035 0.000 0.852 207 N CB -0.655 37.849 38.487 0.028 0.000 1.003 207 N HN 0.531 nan 8.380 nan 0.000 0.424 208 A N 0.952 123.702 122.820 -0.117 0.000 1.883 208 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 208 A C 2.567 180.066 177.584 -0.141 0.000 1.186 208 A CA 1.606 53.563 52.037 -0.133 0.000 0.624 208 A CB -0.951 17.940 19.000 -0.182 0.000 0.822 208 A HN 0.103 nan 8.150 nan 0.000 0.444 209 V N -0.264 119.487 119.914 -0.272 0.000 2.255 209 V HA -0.254 3.864 4.120 -0.003 0.000 0.247 209 V C 2.867 179.046 176.094 0.141 0.000 1.051 209 V CA 2.469 64.693 62.300 -0.128 0.000 1.018 209 V CB -0.932 30.723 31.823 -0.279 0.000 0.641 209 V HN 0.720 nan 8.190 nan 0.000 0.445 210 S N -0.110 115.536 115.700 -0.090 0.000 2.353 210 S HA -0.257 4.211 4.470 -0.003 0.000 0.222 210 S C 2.169 176.823 174.600 0.089 0.000 1.035 210 S CA 1.999 60.179 58.200 -0.033 0.000 1.025 210 S CB -0.498 62.592 63.200 -0.184 0.000 0.902 210 S HN 0.636 nan 8.310 nan 0.000 0.440 211 A N 0.586 123.426 122.820 0.033 0.000 1.892 211 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 211 A C 2.028 179.638 177.584 0.044 0.000 1.188 211 A CA 2.093 54.147 52.037 0.028 0.000 0.631 211 A CB -1.559 17.444 19.000 0.005 0.000 0.822 211 A HN 0.789 nan 8.150 nan 0.000 0.447 212 Y N -0.189 120.066 120.300 -0.075 0.000 2.030 212 Y HA -0.327 4.221 4.550 -0.003 0.000 0.272 212 Y C 1.966 177.707 175.900 -0.266 0.000 1.185 212 Y CA 2.363 60.340 58.100 -0.206 0.000 1.120 212 Y CB -0.817 37.453 38.460 -0.317 0.000 0.955 212 Y HN 0.301 nan 8.280 nan 0.000 0.495 213 F N -0.604 119.271 119.950 -0.125 0.000 2.325 213 F HA -0.002 4.523 4.527 -0.002 0.000 0.299 213 F C 2.488 178.196 175.800 -0.155 0.000 1.090 213 F CA 0.865 58.750 58.000 -0.192 0.000 1.392 213 F CB -1.091 37.865 39.000 -0.073 0.000 1.053 213 F HN 0.159 nan 8.300 nan 0.000 0.521 214 A N 0.465 123.315 122.820 0.050 0.000 1.854 214 A HA 0.017 4.335 4.320 -0.003 0.000 0.214 214 A C 2.600 180.153 177.584 -0.052 0.000 1.192 214 A CA 1.617 53.657 52.037 0.005 0.000 0.611 214 A CB -1.554 17.452 19.000 0.009 0.000 0.832 214 A HN 0.363 nan 8.150 nan 0.000 0.442 215 G N 0.002 108.753 108.800 -0.083 0.000 2.442 215 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.219 215 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.219 215 G C 1.503 176.318 174.900 -0.142 0.000 1.141 215 G CA 1.132 46.172 45.100 -0.100 0.000 0.763 215 G HN 0.503 nan 8.290 nan 0.000 0.554 216 N N 0.347 118.904 118.700 -0.238 0.000 2.006 216 N HA -0.141 4.597 4.740 -0.003 0.000 0.196 216 N C 2.263 177.687 175.510 -0.142 0.000 1.057 216 N CA 1.571 54.466 53.050 -0.258 0.000 0.853 216 N CB -0.682 37.542 38.487 -0.437 0.000 1.051 216 N HN 0.494 nan 8.380 nan 0.000 0.423 217 Q N 1.368 121.106 119.800 -0.103 0.000 2.217 217 Q HA -0.199 4.139 4.340 -0.003 0.000 0.209 217 Q C 2.026 177.996 176.000 -0.050 0.000 0.988 217 Q CA 1.623 57.393 55.803 -0.055 0.000 0.878 217 Q CB 0.040 28.765 28.738 -0.021 0.000 0.909 217 Q HN 0.257 nan 8.270 nan 0.000 0.424 218 K N 0.233 120.601 120.400 -0.053 0.000 1.963 218 K HA -0.244 4.074 4.320 -0.003 0.000 0.216 218 K C 1.965 178.539 176.600 -0.044 0.000 1.045 218 K CA 2.046 58.307 56.287 -0.043 0.000 0.954 218 K CB -0.265 32.210 32.500 -0.041 0.000 0.732 218 K HN 0.343 nan 8.250 nan 0.000 0.442 219 Q N 0.372 120.141 119.800 -0.052 0.000 2.297 219 Q HA -0.131 4.207 4.340 -0.003 0.000 0.208 219 Q C 1.548 177.522 176.000 -0.044 0.000 0.981 219 Q CA 0.815 56.591 55.803 -0.045 0.000 0.876 219 Q CB -0.095 28.613 28.738 -0.051 0.000 0.921 219 Q HN 0.227 nan 8.270 nan 0.000 0.446 220 L N 0.458 121.648 121.223 -0.055 0.000 2.718 220 L HA 0.040 4.378 4.340 -0.003 0.000 0.242 220 L C 0.336 177.176 176.870 -0.049 0.000 1.203 220 L CA 1.120 55.928 54.840 -0.053 0.000 1.011 220 L CB -0.049 41.971 42.059 -0.064 0.000 1.250 220 L HN 0.069 nan 8.230 nan 0.000 0.437 221 E N -2.352 117.822 120.200 -0.043 0.000 2.655 221 E HA 0.014 4.362 4.350 -0.003 0.000 0.212 221 E C 1.026 177.606 176.600 -0.033 0.000 0.927 221 E CA -0.006 56.369 56.400 -0.041 0.000 1.406 221 E CB 0.362 30.040 29.700 -0.037 0.000 1.385 221 E HN 0.229 nan 8.360 nan 0.000 0.748 222 Q N 0.874 120.657 119.800 -0.028 0.000 2.515 222 Q HA 0.071 4.409 4.340 -0.003 0.000 0.214 222 Q C 0.094 176.083 176.000 -0.018 0.000 0.971 222 Q CA 0.854 56.644 55.803 -0.021 0.000 0.952 222 Q CB 0.232 28.960 28.738 -0.018 0.000 0.999 222 Q HN 0.046 nan 8.270 nan 0.000 0.524 223 T N 0.000 114.539 114.554 -0.024 0.000 3.816 223 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 223 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 223 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 223 T HN 0.000 nan 8.240 nan 0.000 0.658