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 2otx_1_B DATA FIRST_RESID 14 DATA SEQUENCE PEEIRNLLAD VETFVADTLK GENLSKKAKE KRESLIKKIK DVKSVYLQEF DATA SEQUENCE QXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXFPPIAAQD DATA SEQUENCE LPFVIKAGYL EKRRKDHSFL GFEWQKRWCA LSKTVFYYYG SDKDKQQKGE DATA SEQUENCE FAIDGYDVRM NNTLRKDGKK DCCFEICAPD KRIYQFTAAS PKDAEEWVQQ DATA SEQUENCE LKFILQDLG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.237 177.300 -0.104 0.000 1.155 14 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 14 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 15 E N 0.973 121.084 120.200 -0.148 0.000 2.077 15 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 15 E C 1.948 178.420 176.600 -0.214 0.000 0.989 15 E CA 1.689 57.958 56.400 -0.218 0.000 0.800 15 E CB 0.017 29.573 29.700 -0.240 0.000 0.746 15 E HN 0.582 nan 8.360 nan 0.000 0.452 16 E N 0.006 120.105 120.200 -0.169 0.000 2.106 16 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 16 E C 1.737 178.245 176.600 -0.153 0.000 0.984 16 E CA 0.773 57.081 56.400 -0.154 0.000 0.806 16 E CB 0.129 29.757 29.700 -0.119 0.000 0.750 16 E HN 0.153 nan 8.360 nan 0.000 0.458 17 I N 1.127 121.617 120.570 -0.134 0.000 2.202 17 I HA -0.212 3.958 4.170 -0.001 0.000 0.242 17 I C 2.340 178.307 176.117 -0.250 0.000 1.091 17 I CA 1.313 62.532 61.300 -0.134 0.000 1.368 17 I CB -1.094 36.882 38.000 -0.042 0.000 1.058 17 I HN 0.139 nan 8.210 nan 0.000 0.410 18 R N 0.658 120.963 120.500 -0.324 0.000 2.152 18 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 18 R C 1.890 177.947 176.300 -0.406 0.000 1.117 18 R CA 1.172 56.975 56.100 -0.494 0.000 0.981 18 R CB -0.490 29.534 30.300 -0.460 0.000 0.870 18 R HN 0.564 nan 8.270 nan 0.000 0.451 19 N N 0.658 119.186 118.700 -0.287 0.000 2.188 19 N HA -0.152 4.587 4.740 -0.001 0.000 0.184 19 N C 1.730 177.117 175.510 -0.205 0.000 1.018 19 N CA 0.541 53.455 53.050 -0.227 0.000 0.858 19 N CB -0.029 38.336 38.487 -0.203 0.000 0.989 19 N HN 0.043 nan 8.380 nan 0.000 0.426 20 L N 1.481 122.577 121.223 -0.212 0.000 2.027 20 L HA -0.051 4.288 4.340 -0.001 0.000 0.206 20 L C 1.816 178.559 176.870 -0.212 0.000 1.074 20 L CA 1.400 56.134 54.840 -0.177 0.000 0.745 20 L CB -0.512 41.458 42.059 -0.148 0.000 0.898 20 L HN 0.159 nan 8.230 nan 0.000 0.433 21 L N -0.510 120.497 121.223 -0.361 0.000 2.191 21 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 21 L C 2.635 179.320 176.870 -0.308 0.000 1.103 21 L CA 0.975 55.525 54.840 -0.484 0.000 0.769 21 L CB -0.958 40.458 42.059 -1.071 0.000 0.908 21 L HN 0.414 nan 8.230 nan 0.000 0.438 22 A N 0.046 122.724 122.820 -0.238 0.000 1.873 22 A HA -0.219 4.100 4.320 -0.001 0.000 0.215 22 A C 1.927 179.533 177.584 0.036 0.000 1.186 22 A CA 1.893 53.957 52.037 0.046 0.000 0.616 22 A CB -0.495 18.512 19.000 0.013 0.000 0.823 22 A HN 0.312 nan 8.150 nan 0.000 0.442 23 D N -0.304 120.083 120.400 -0.022 0.000 2.149 23 D HA -0.103 4.537 4.640 -0.001 0.000 0.198 23 D C 2.029 178.366 176.300 0.061 0.000 0.990 23 D CA 1.217 55.224 54.000 0.011 0.000 0.839 23 D CB -0.428 40.353 40.800 -0.033 0.000 0.948 23 D HN 0.190 nan 8.370 nan 0.000 0.460 24 V N 0.908 120.840 119.914 0.030 0.000 2.233 24 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 24 V C 2.476 178.670 176.094 0.166 0.000 1.050 24 V CA 2.053 64.401 62.300 0.079 0.000 1.010 24 V CB -0.453 31.384 31.823 0.024 0.000 0.637 24 V HN 0.253 nan 8.190 nan 0.000 0.444 25 E N -0.541 119.754 120.200 0.158 0.000 2.118 25 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 25 E C 2.161 178.833 176.600 0.119 0.000 0.992 25 E CA 1.832 58.329 56.400 0.162 0.000 0.804 25 E CB -0.114 29.719 29.700 0.222 0.000 0.741 25 E HN 0.617 nan 8.360 nan 0.000 0.458 26 T N 0.287 114.915 114.554 0.123 0.000 2.777 26 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 26 T C 1.270 176.036 174.700 0.110 0.000 1.040 26 T CA 1.185 63.344 62.100 0.098 0.000 1.141 26 T CB -0.360 68.564 68.868 0.093 0.000 0.868 26 T HN 0.255 nan 8.240 nan 0.000 0.444 27 F N 1.780 121.740 119.950 0.016 0.000 2.039 27 F HA -0.081 4.445 4.527 -0.002 0.000 0.294 27 F C 2.263 178.070 175.800 0.013 0.000 1.130 27 F CA 0.993 59.000 58.000 0.012 0.000 1.189 27 F CB -0.746 38.258 39.000 0.007 0.000 0.983 27 F HN -0.122 nan 8.300 nan 0.000 0.471 28 V N 0.593 120.538 119.914 0.050 0.000 2.295 28 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 28 V C 2.643 178.675 176.094 -0.103 0.000 1.049 28 V CA 2.026 64.299 62.300 -0.045 0.000 1.024 28 V CB -1.548 30.345 31.823 0.118 0.000 0.648 28 V HN 0.517 nan 8.190 nan 0.000 0.447 29 A N -0.959 121.839 122.820 -0.036 0.000 1.975 29 A HA -0.086 4.233 4.320 -0.001 0.000 0.215 29 A C 1.919 179.465 177.584 -0.063 0.000 1.170 29 A CA 1.487 53.501 52.037 -0.039 0.000 0.656 29 A CB -0.190 18.805 19.000 -0.008 0.000 0.821 29 A HN 0.579 nan 8.150 nan 0.000 0.449 30 D N -1.392 118.966 120.400 -0.069 0.000 2.725 30 D HA -0.004 4.635 4.640 -0.001 0.000 0.269 30 D C 1.840 178.079 176.300 -0.101 0.000 1.018 30 D CA 1.531 55.494 54.000 -0.061 0.000 0.956 30 D CB -0.760 40.030 40.800 -0.017 0.000 1.141 30 D HN 0.261 nan 8.370 nan 0.000 0.478 31 T N 1.950 116.421 114.554 -0.139 0.000 2.737 31 T HA -0.081 4.268 4.350 -0.001 0.000 0.269 31 T C 2.070 176.610 174.700 -0.267 0.000 1.040 31 T CA 0.808 62.799 62.100 -0.183 0.000 1.142 31 T CB -0.192 68.563 68.868 -0.189 0.000 0.861 31 T HN 0.078 nan 8.240 nan 0.000 0.456 32 L N -0.070 120.925 121.223 -0.380 0.000 2.558 32 L HA 0.182 4.521 4.340 -0.001 0.000 0.225 32 L C 1.137 177.906 176.870 -0.168 0.000 1.128 32 L CA 0.089 54.734 54.840 -0.325 0.000 0.868 32 L CB -0.132 41.683 42.059 -0.406 0.000 1.006 32 L HN 0.120 nan 8.230 nan 0.000 0.454 33 K N 0.910 121.231 120.400 -0.132 0.000 2.451 33 K HA 0.107 4.426 4.320 -0.001 0.000 0.280 33 K C 0.806 177.369 176.600 -0.061 0.000 1.020 33 K CA 0.646 56.886 56.287 -0.079 0.000 1.008 33 K CB 0.408 32.872 32.500 -0.059 0.000 0.917 33 K HN 0.176 nan 8.250 nan 0.000 0.478 34 G N 3.526 112.298 108.800 -0.047 0.000 2.369 34 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.286 34 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.286 34 G C -0.410 174.469 174.900 -0.036 0.000 0.938 34 G CA 0.318 45.397 45.100 -0.035 0.000 1.271 34 G HN 0.593 nan 8.290 nan 0.000 0.488 35 E N -0.292 119.882 120.200 -0.043 0.000 2.281 35 E HA 0.241 4.590 4.350 -0.001 0.000 0.262 35 E C 0.124 176.708 176.600 -0.027 0.000 0.933 35 E CA -1.132 55.246 56.400 -0.038 0.000 0.809 35 E CB 0.786 30.453 29.700 -0.055 0.000 1.242 35 E HN 0.136 nan 8.360 nan 0.000 0.418 36 N N 1.926 120.615 118.700 -0.017 0.000 3.103 36 N HA 0.123 4.862 4.740 -0.001 0.000 0.305 36 N C -0.689 174.816 175.510 -0.008 0.000 1.232 36 N CA 0.193 53.236 53.050 -0.011 0.000 1.190 36 N CB -0.385 38.099 38.487 -0.006 0.000 1.461 36 N HN 0.256 nan 8.380 nan 0.000 0.538 37 L N 0.660 121.876 121.223 -0.012 0.000 2.343 37 L HA 0.320 4.659 4.340 -0.001 0.000 0.275 37 L C 1.119 177.986 176.870 -0.005 0.000 1.056 37 L CA -0.663 54.172 54.840 -0.008 0.000 0.804 37 L CB 1.349 43.398 42.059 -0.016 0.000 1.203 37 L HN 0.221 nan 8.230 nan 0.000 0.440 38 S N 1.475 117.175 115.700 -0.000 0.000 2.641 38 S HA 0.103 4.572 4.470 -0.001 0.000 0.261 38 S C 0.953 175.553 174.600 -0.000 0.000 1.257 38 S CA -0.590 57.611 58.200 0.001 0.000 0.983 38 S CB 0.954 64.156 63.200 0.003 0.000 0.990 38 S HN 0.771 nan 8.310 nan 0.000 0.572 39 K N 0.952 121.352 120.400 -0.000 0.000 1.991 39 K HA -0.183 4.136 4.320 -0.001 0.000 0.212 39 K C 1.887 178.487 176.600 0.001 0.000 1.049 39 K CA 1.417 57.704 56.287 -0.001 0.000 0.932 39 K CB -0.519 31.980 32.500 -0.001 0.000 0.717 39 K HN 0.533 nan 8.250 nan 0.000 0.441 40 K N 0.739 121.141 120.400 0.003 0.000 2.103 40 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 40 K C 2.131 178.735 176.600 0.007 0.000 1.048 40 K CA 1.447 57.737 56.287 0.005 0.000 0.930 40 K CB -0.268 32.236 32.500 0.006 0.000 0.716 40 K HN 0.370 nan 8.250 nan 0.000 0.444 41 A N 1.100 123.924 122.820 0.007 0.000 1.969 41 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 41 A C 2.001 179.587 177.584 0.003 0.000 1.169 41 A CA 1.299 53.342 52.037 0.010 0.000 0.635 41 A CB -0.216 18.791 19.000 0.011 0.000 0.810 41 A HN 0.275 nan 8.150 nan 0.000 0.445 42 K N -0.451 119.948 120.400 -0.002 0.000 2.155 42 K HA -0.093 4.226 4.320 -0.001 0.000 0.203 42 K C 1.837 178.434 176.600 -0.004 0.000 1.052 42 K CA 1.407 57.689 56.287 -0.007 0.000 0.948 42 K CB -0.055 32.439 32.500 -0.009 0.000 0.728 42 K HN 0.620 nan 8.250 nan 0.000 0.448 43 E N 0.167 120.367 120.200 0.000 0.000 2.122 43 E HA -0.071 4.278 4.350 -0.001 0.000 0.190 43 E C 1.828 178.430 176.600 0.004 0.000 0.977 43 E CA 0.541 56.941 56.400 0.001 0.000 0.820 43 E CB 0.255 29.956 29.700 0.002 0.000 0.770 43 E HN 0.065 nan 8.360 nan 0.000 0.462 44 K N 1.036 121.441 120.400 0.008 0.000 2.103 44 K HA -0.091 4.228 4.320 -0.001 0.000 0.204 44 K C 2.101 178.712 176.600 0.018 0.000 1.052 44 K CA 0.598 56.893 56.287 0.014 0.000 0.945 44 K CB -0.216 32.295 32.500 0.019 0.000 0.722 44 K HN 0.044 nan 8.250 nan 0.000 0.443 45 R N 1.755 122.262 120.500 0.013 0.000 2.083 45 R HA -0.155 4.184 4.340 -0.001 0.000 0.237 45 R C 1.820 178.125 176.300 0.007 0.000 1.137 45 R CA 1.780 57.886 56.100 0.010 0.000 0.951 45 R CB -0.010 30.285 30.300 -0.009 0.000 0.851 45 R HN 0.229 nan 8.270 nan 0.000 0.434 46 E N -0.223 119.978 120.200 0.002 0.000 2.106 46 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 46 E C 1.983 178.586 176.600 0.005 0.000 0.984 46 E CA 1.316 57.715 56.400 -0.001 0.000 0.806 46 E CB -0.038 29.659 29.700 -0.004 0.000 0.750 46 E HN 0.352 nan 8.360 nan 0.000 0.458 47 S N 0.780 116.485 115.700 0.008 0.000 2.383 47 S HA -0.085 4.384 4.470 -0.001 0.000 0.227 47 S C 2.024 176.635 174.600 0.019 0.000 1.026 47 S CA 0.488 58.694 58.200 0.011 0.000 0.981 47 S CB -0.075 63.131 63.200 0.010 0.000 0.818 47 S HN 0.205 nan 8.310 nan 0.000 0.472 48 L N 0.923 122.161 121.223 0.026 0.000 2.056 48 L HA -0.034 4.305 4.340 -0.001 0.000 0.207 48 L C 2.415 179.310 176.870 0.042 0.000 1.078 48 L CA 1.423 56.287 54.840 0.039 0.000 0.749 48 L CB -0.546 41.544 42.059 0.051 0.000 0.901 48 L HN 0.430 nan 8.230 nan 0.000 0.433 49 I N 0.008 120.597 120.570 0.031 0.000 2.151 49 I HA -0.374 3.795 4.170 -0.001 0.000 0.243 49 I C 2.589 178.717 176.117 0.020 0.000 1.080 49 I CA 1.468 62.783 61.300 0.026 0.000 1.339 49 I CB -0.365 37.640 38.000 0.009 0.000 1.039 49 I HN 0.226 nan 8.210 nan 0.000 0.409 50 K N 1.540 121.947 120.400 0.012 0.000 2.097 50 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 50 K C 1.957 178.566 176.600 0.014 0.000 1.050 50 K CA 1.509 57.799 56.287 0.005 0.000 0.938 50 K CB -0.107 32.394 32.500 0.002 0.000 0.718 50 K HN 0.160 nan 8.250 nan 0.000 0.442 51 K N -0.052 120.363 120.400 0.026 0.000 2.097 51 K HA -0.042 4.277 4.320 -0.001 0.000 0.206 51 K C 2.020 178.658 176.600 0.063 0.000 1.049 51 K CA 1.543 57.852 56.287 0.037 0.000 0.933 51 K CB -0.158 32.365 32.500 0.038 0.000 0.717 51 K HN 0.159 nan 8.250 nan 0.000 0.442 52 I N 1.187 121.805 120.570 0.081 0.000 2.315 52 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 52 I C 2.041 178.215 176.117 0.095 0.000 1.117 52 I CA 1.261 62.645 61.300 0.139 0.000 1.404 52 I CB -0.128 37.971 38.000 0.164 0.000 1.071 52 I HN 0.117 nan 8.210 nan 0.000 0.419 53 K N 0.574 120.985 120.400 0.019 0.000 2.057 53 K HA -0.187 4.133 4.320 -0.001 0.000 0.206 53 K C 1.641 178.226 176.600 -0.026 0.000 1.050 53 K CA 1.717 57.977 56.287 -0.045 0.000 0.935 53 K CB -0.231 32.240 32.500 -0.049 0.000 0.715 53 K HN 0.212 nan 8.250 nan 0.000 0.439 54 D N 0.332 120.733 120.400 0.003 0.000 2.123 54 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 54 D C 1.792 178.105 176.300 0.022 0.000 0.992 54 D CA 1.536 55.539 54.000 0.006 0.000 0.833 54 D CB 0.136 40.943 40.800 0.010 0.000 0.954 54 D HN 0.100 nan 8.370 nan 0.000 0.455 55 V N -1.252 118.702 119.914 0.066 0.000 2.626 55 V HA -0.161 3.958 4.120 -0.001 0.000 0.252 55 V C 1.825 177.990 176.094 0.118 0.000 1.067 55 V CA 1.095 63.446 62.300 0.084 0.000 1.081 55 V CB -0.622 31.290 31.823 0.149 0.000 0.686 55 V HN 0.092 nan 8.190 nan 0.000 0.468 56 K N 2.221 122.704 120.400 0.138 0.000 2.144 56 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 56 K C 2.378 179.050 176.600 0.120 0.000 1.047 56 K CA 2.160 58.535 56.287 0.146 0.000 0.927 56 K CB -0.546 31.892 32.500 -0.103 0.000 0.716 56 K HN 0.789 nan 8.250 nan 0.000 0.454 57 S N 0.453 116.174 115.700 0.035 0.000 2.474 57 S HA -0.058 4.411 4.470 -0.001 0.000 0.235 57 S C 1.918 176.521 174.600 0.006 0.000 0.997 57 S CA 0.790 59.002 58.200 0.020 0.000 0.949 57 S CB -0.234 62.964 63.200 -0.003 0.000 0.766 57 S HN 0.025 nan 8.310 nan 0.000 0.517 58 V N 0.245 120.119 119.914 -0.067 0.000 2.970 58 V HA -0.025 4.094 4.120 -0.001 0.000 0.260 58 V C 1.366 177.337 176.094 -0.205 0.000 1.100 58 V CA 1.151 63.343 62.300 -0.181 0.000 1.122 58 V CB -1.016 30.590 31.823 -0.362 0.000 0.721 58 V HN 0.565 nan 8.190 nan 0.000 0.483 59 Y N -1.763 118.622 120.300 0.142 0.000 2.457 59 Y HA 0.186 4.735 4.550 -0.002 0.000 0.263 59 Y C 1.774 177.845 175.900 0.286 0.000 1.164 59 Y CA -0.490 57.735 58.100 0.208 0.000 1.274 59 Y CB -0.067 38.560 38.460 0.278 0.000 1.097 59 Y HN 0.103 nan 8.280 nan 0.000 0.523 60 L N 0.433 121.838 121.223 0.304 0.000 1.997 60 L HA -0.318 4.021 4.340 -0.001 0.000 0.216 60 L C 2.327 179.363 176.870 0.277 0.000 1.074 60 L CA 1.868 56.876 54.840 0.279 0.000 0.763 60 L CB -1.120 41.024 42.059 0.141 0.000 0.890 60 L HN 0.324 nan 8.230 nan 0.000 0.434 61 Q N -0.914 118.988 119.800 0.170 0.000 2.133 61 Q HA -0.318 4.021 4.340 -0.001 0.000 0.208 61 Q C 2.123 178.183 176.000 0.099 0.000 0.991 61 Q CA 2.164 58.035 55.803 0.112 0.000 0.867 61 Q CB -0.170 28.607 28.738 0.064 0.000 0.911 61 Q HN 0.624 nan 8.270 nan 0.000 0.417 62 E N -0.497 119.775 120.200 0.120 0.000 2.209 62 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 62 E C 0.901 177.291 176.600 -0.350 0.000 0.993 62 E CA 0.957 57.313 56.400 -0.073 0.000 0.819 62 E CB 0.029 29.705 29.700 -0.039 0.000 0.745 62 E HN 0.304 nan 8.360 nan 0.000 0.477 63 F N 0.371 120.370 119.950 0.083 0.000 2.695 63 F HA 0.265 4.791 4.527 -0.001 0.000 0.303 63 F C 0.964 176.794 175.800 0.050 0.000 1.091 63 F CA -0.141 57.894 58.000 0.058 0.000 1.300 63 F CB 0.434 39.493 39.000 0.097 0.000 1.071 63 F HN -0.100 nan 8.300 nan 0.000 0.578 107 P HA 0.210 nan 4.420 nan 0.000 0.268 107 P C -2.545 174.854 177.300 0.165 0.000 1.208 107 P CA -0.773 62.402 63.100 0.126 0.000 0.777 107 P CB 0.088 31.846 31.700 0.096 0.000 0.875 108 P HA 0.091 nan 4.420 nan 0.000 0.266 108 P C -0.625 176.747 177.300 0.121 0.000 1.195 108 P CA 0.740 63.914 63.100 0.123 0.000 0.768 108 P CB 0.280 32.035 31.700 0.091 0.000 0.838 109 I N 0.875 121.525 120.570 0.134 0.000 2.752 109 I HA 0.406 4.576 4.170 -0.001 0.000 0.295 109 I C 0.045 176.236 176.117 0.123 0.000 1.219 109 I CA -1.498 59.854 61.300 0.087 0.000 1.030 109 I CB 1.438 39.445 38.000 0.011 0.000 1.259 109 I HN 0.295 nan 8.210 nan 0.000 0.423 110 A N 3.332 126.174 122.820 0.037 0.000 2.332 110 A HA 0.631 4.950 4.320 -0.001 0.000 0.258 110 A C 1.327 178.797 177.584 -0.190 0.000 1.087 110 A CA 0.433 52.450 52.037 -0.032 0.000 0.802 110 A CB 0.437 19.388 19.000 -0.082 0.000 1.042 110 A HN 1.026 nan 8.150 nan 0.000 0.489 111 A N -0.027 122.457 122.820 -0.560 0.000 1.986 111 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 111 A C 1.900 179.245 177.584 -0.397 0.000 1.171 111 A CA 2.427 53.947 52.037 -0.862 0.000 0.640 111 A CB -0.341 17.966 19.000 -1.155 0.000 0.811 111 A HN 0.810 nan 8.150 nan 0.000 0.451 112 Q N -0.795 118.816 119.800 -0.316 0.000 2.384 112 Q HA 0.049 4.388 4.340 -0.001 0.000 0.207 112 Q C 0.125 176.048 176.000 -0.129 0.000 0.904 112 Q CA 0.667 56.339 55.803 -0.219 0.000 0.933 112 Q CB 0.431 29.039 28.738 -0.216 0.000 1.077 112 Q HN 0.581 nan 8.270 nan 0.000 0.522 113 D N -0.316 120.016 120.400 -0.112 0.000 2.336 113 D HA 0.086 4.725 4.640 -0.001 0.000 0.228 113 D C -0.359 175.903 176.300 -0.063 0.000 1.120 113 D CA 0.083 54.042 54.000 -0.068 0.000 0.839 113 D CB 0.305 41.077 40.800 -0.047 0.000 0.932 113 D HN 0.250 nan 8.370 nan 0.000 0.509 114 L N 2.835 124.012 121.223 -0.078 0.000 2.331 114 L HA 0.234 4.573 4.340 -0.001 0.000 0.278 114 L C -1.919 174.938 176.870 -0.021 0.000 1.106 114 L CA -1.438 53.348 54.840 -0.091 0.000 0.824 114 L CB 0.828 42.809 42.059 -0.129 0.000 1.142 114 L HN -0.199 nan 8.230 nan 0.000 0.443 115 P HA 0.143 nan 4.420 nan 0.000 0.292 115 P C -0.414 176.995 177.300 0.182 0.000 1.287 115 P CA -0.338 62.813 63.100 0.086 0.000 0.800 115 P CB 0.885 32.630 31.700 0.076 0.000 0.945 116 F N 1.421 121.363 119.950 -0.013 0.000 2.890 116 F HA -0.195 4.331 4.527 -0.002 0.000 0.333 116 F C -0.604 175.186 175.800 -0.017 0.000 1.012 116 F CA 0.158 58.153 58.000 -0.009 0.000 1.090 116 F CB -1.517 37.486 39.000 0.005 0.000 1.281 116 F HN 0.071 nan 8.300 nan 0.000 0.786 117 V N 5.222 125.092 119.914 -0.074 0.000 2.381 117 V HA 0.025 4.144 4.120 -0.001 0.000 0.257 117 V C 1.709 177.676 176.094 -0.213 0.000 1.057 117 V CA 0.476 62.712 62.300 -0.107 0.000 1.013 117 V CB 0.488 32.275 31.823 -0.061 0.000 1.069 117 V HN 0.533 nan 8.190 nan 0.000 0.484 118 I N 2.755 123.205 120.570 -0.201 0.000 2.353 118 I HA -0.009 4.160 4.170 -0.001 0.000 0.248 118 I C 1.211 177.169 176.117 -0.266 0.000 1.119 118 I CA 1.260 62.415 61.300 -0.242 0.000 1.417 118 I CB 0.058 37.977 38.000 -0.135 0.000 1.078 118 I HN 0.530 nan 8.210 nan 0.000 0.421 119 K N 0.104 120.329 120.400 -0.293 0.000 2.568 119 K HA 0.708 5.027 4.320 -0.001 0.000 0.273 119 K C -1.917 174.432 176.600 -0.419 0.000 0.951 119 K CA -0.549 55.469 56.287 -0.448 0.000 0.854 119 K CB 2.499 34.548 32.500 -0.751 0.000 1.424 119 K HN 0.006 nan 8.250 nan 0.000 0.427 120 A N 1.135 123.715 122.820 -0.400 0.000 2.608 120 A HA 0.860 5.179 4.320 -0.001 0.000 0.292 120 A C -1.152 176.354 177.584 -0.131 0.000 1.066 120 A CA -0.198 51.654 52.037 -0.309 0.000 0.676 120 A CB 1.698 20.481 19.000 -0.362 0.000 1.277 120 A HN 0.995 nan 8.150 nan 0.000 0.413 121 G N -0.762 107.904 108.800 -0.223 0.000 2.361 121 G HA2 0.517 4.476 3.960 -0.001 0.000 0.299 121 G HA3 0.517 4.476 3.960 -0.001 0.000 0.299 121 G C -1.730 173.094 174.900 -0.126 0.000 1.544 121 G CA -0.800 44.330 45.100 0.049 0.000 0.860 121 G HN 0.895 nan 8.290 nan 0.000 0.610 122 Y N 0.027 120.492 120.300 0.275 0.000 2.544 122 Y HA 0.556 5.105 4.550 -0.001 0.000 0.330 122 Y C 1.070 177.073 175.900 0.172 0.000 1.136 122 Y CA 0.289 58.537 58.100 0.246 0.000 1.417 122 Y CB 0.606 39.216 38.460 0.251 0.000 1.229 122 Y HN 0.420 nan 8.280 nan 0.000 0.532 123 L N 2.392 123.800 121.223 0.309 0.000 2.415 123 L HA 0.455 4.794 4.340 -0.001 0.000 0.256 123 L C -0.552 176.478 176.870 0.267 0.000 1.010 123 L CA -1.132 53.837 54.840 0.215 0.000 0.826 123 L CB 2.345 44.453 42.059 0.081 0.000 1.405 123 L HN 0.406 nan 8.230 nan 0.000 0.410 124 E N 1.872 122.190 120.200 0.196 0.000 2.229 124 E HA 0.259 4.608 4.350 -0.001 0.000 0.283 124 E C -0.952 175.860 176.600 0.353 0.000 1.030 124 E CA -0.344 56.195 56.400 0.232 0.000 0.836 124 E CB 1.919 31.640 29.700 0.036 0.000 1.068 124 E HN 0.263 nan 8.360 nan 0.000 0.401 125 K N 3.342 123.918 120.400 0.293 0.000 2.207 125 K HA 0.463 4.782 4.320 -0.001 0.000 0.255 125 K C -0.822 175.743 176.600 -0.057 0.000 0.941 125 K CA -0.662 55.619 56.287 -0.011 0.000 0.825 125 K CB 1.478 33.934 32.500 -0.072 0.000 1.119 125 K HN 0.381 nan 8.250 nan 0.000 0.430 126 R N 2.432 122.708 120.500 -0.373 0.000 2.707 126 R HA 0.329 4.669 4.340 -0.001 0.000 0.272 126 R C -1.258 174.754 176.300 -0.480 0.000 1.011 126 R CA -0.816 55.002 56.100 -0.471 0.000 0.893 126 R CB 1.678 31.413 30.300 -0.941 0.000 1.233 126 R HN 0.625 nan 8.270 nan 0.000 0.464 127 R N 2.079 122.359 120.500 -0.367 0.000 2.349 127 R HA 0.125 4.464 4.340 -0.001 0.000 0.299 127 R C 1.011 177.071 176.300 -0.400 0.000 1.027 127 R CA -0.157 55.661 56.100 -0.470 0.000 0.958 127 R CB 1.303 31.273 30.300 -0.549 0.000 1.047 127 R HN 0.588 nan 8.270 nan 0.000 0.468 128 K N 2.494 122.649 120.400 -0.409 0.000 2.057 128 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 128 K C 1.054 177.521 176.600 -0.221 0.000 1.049 128 K CA 2.121 58.232 56.287 -0.293 0.000 0.931 128 K CB 0.069 32.411 32.500 -0.263 0.000 0.714 128 K HN 0.717 nan 8.250 nan 0.000 0.440 129 D N -0.684 119.542 120.400 -0.289 0.000 2.264 129 D HA -0.205 4.434 4.640 -0.001 0.000 0.208 129 D C 1.391 177.648 176.300 -0.072 0.000 0.966 129 D CA 1.041 54.902 54.000 -0.231 0.000 0.864 129 D CB -0.289 40.310 40.800 -0.334 0.000 0.933 129 D HN 0.359 nan 8.370 nan 0.000 0.499 130 H N 1.135 120.147 119.070 -0.097 0.000 2.415 130 H HA -0.006 4.549 4.556 -0.002 0.000 0.297 130 H C 2.560 177.925 175.328 0.060 0.000 1.048 130 H CA 1.377 57.434 56.048 0.015 0.000 1.365 130 H CB -0.298 29.400 29.762 -0.106 0.000 1.421 130 H HN 0.294 nan 8.280 nan 0.000 0.533 131 S N 0.898 116.617 115.700 0.031 0.000 2.387 131 S HA -0.229 4.241 4.470 -0.001 0.000 0.230 131 S C 2.119 176.711 174.600 -0.014 0.000 1.035 131 S CA 1.184 59.344 58.200 -0.067 0.000 1.014 131 S CB -1.025 62.053 63.200 -0.203 0.000 0.836 131 S HN 0.325 nan 8.310 nan 0.000 0.466 132 F N 2.447 122.341 119.950 -0.093 0.000 2.154 132 F HA 0.006 4.532 4.527 -0.002 0.000 0.301 132 F C 1.695 177.452 175.800 -0.072 0.000 1.087 132 F CA 1.301 59.253 58.000 -0.081 0.000 1.274 132 F CB -0.307 38.634 39.000 -0.099 0.000 1.009 132 F HN 0.191 nan 8.300 nan 0.000 0.485 133 L N -0.846 120.282 121.223 -0.158 0.000 2.592 133 L HA 0.271 4.610 4.340 -0.001 0.000 0.227 133 L C 1.750 178.363 176.870 -0.428 0.000 1.127 133 L CA 0.624 55.284 54.840 -0.299 0.000 0.884 133 L CB -0.604 41.404 42.059 -0.085 0.000 1.065 133 L HN 0.397 nan 8.230 nan 0.000 0.457 134 G N -0.466 108.131 108.800 -0.340 0.000 2.179 134 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.220 134 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.220 134 G C 0.074 174.753 174.900 -0.368 0.000 0.990 134 G CA -0.630 44.252 45.100 -0.363 0.000 0.646 134 G HN 0.127 nan 8.290 nan 0.000 0.517 135 F N 1.990 121.817 119.950 -0.206 0.000 2.495 135 F HA 0.517 5.044 4.527 -0.001 0.000 0.365 135 F C 1.066 176.747 175.800 -0.199 0.000 1.090 135 F CA 0.067 57.949 58.000 -0.197 0.000 1.235 135 F CB 0.774 39.640 39.000 -0.223 0.000 1.119 135 F HN 0.136 nan 8.300 nan 0.000 0.562 136 E N 2.426 122.624 120.200 -0.004 0.000 2.254 136 E HA 0.199 4.548 4.350 -0.001 0.000 0.261 136 E C -0.928 175.649 176.600 -0.040 0.000 1.051 136 E CA -0.937 55.421 56.400 -0.071 0.000 0.902 136 E CB 0.792 30.517 29.700 0.042 0.000 1.168 136 E HN 0.489 nan 8.360 nan 0.000 0.423 137 W N 1.345 122.650 121.300 0.008 0.000 2.480 137 W HA -0.094 4.565 4.660 -0.002 0.000 0.337 137 W C 0.367 176.901 176.519 0.025 0.000 1.201 137 W CA 0.206 57.550 57.345 -0.002 0.000 1.309 137 W CB 0.244 29.702 29.460 -0.003 0.000 1.168 137 W HN 0.129 nan 8.180 nan 0.000 0.566 138 Q N 2.736 122.702 119.800 0.277 0.000 2.331 138 Q HA 0.232 4.571 4.340 -0.001 0.000 0.272 138 Q C -0.381 175.755 176.000 0.226 0.000 1.062 138 Q CA -1.254 54.673 55.803 0.207 0.000 0.806 138 Q CB 1.891 30.724 28.738 0.159 0.000 1.312 138 Q HN 0.272 nan 8.270 nan 0.000 0.431 139 K N 2.562 123.083 120.400 0.201 0.000 2.447 139 K HA 0.163 4.482 4.320 -0.001 0.000 0.281 139 K C -0.121 176.673 176.600 0.323 0.000 1.031 139 K CA 0.143 56.570 56.287 0.233 0.000 1.019 139 K CB 0.473 33.061 32.500 0.147 0.000 0.918 139 K HN 0.350 nan 8.250 nan 0.000 0.476 140 R N 2.397 123.147 120.500 0.416 0.000 2.628 140 R HA 0.167 4.506 4.340 -0.001 0.000 0.288 140 R C -0.817 175.801 176.300 0.530 0.000 0.980 140 R CA -0.832 55.552 56.100 0.473 0.000 0.891 140 R CB 1.119 31.661 30.300 0.403 0.000 1.188 140 R HN 0.546 nan 8.270 nan 0.000 0.450 141 W N 3.900 125.379 121.300 0.300 0.000 2.419 141 W HA 0.260 4.919 4.660 -0.002 0.000 0.312 141 W C -0.689 175.880 176.519 0.083 0.000 1.323 141 W CA -0.137 57.155 57.345 -0.087 0.000 1.293 141 W CB 0.504 29.850 29.460 -0.191 0.000 1.324 141 W HN 0.434 nan 8.180 nan 0.000 0.512 142 C N 5.250 124.213 119.300 -0.563 0.000 2.456 142 C HA 0.922 5.381 4.460 -0.001 0.000 0.325 142 C C 0.158 174.598 174.990 -0.918 0.000 1.217 142 C CA -0.855 57.776 59.018 -0.645 0.000 1.687 142 C CB 0.589 27.991 27.740 -0.563 0.000 2.270 142 C HN 0.749 nan 8.230 nan 0.000 0.499 143 A N 2.303 124.593 122.820 -0.883 0.000 2.402 143 A HA 0.666 4.985 4.320 -0.001 0.000 0.291 143 A C -1.230 176.076 177.584 -0.462 0.000 1.051 143 A CA -0.327 51.315 52.037 -0.659 0.000 0.716 143 A CB 0.736 19.377 19.000 -0.599 0.000 1.223 143 A HN 0.859 nan 8.150 nan 0.000 0.425 144 L N 3.011 124.077 121.223 -0.262 0.000 2.268 144 L HA 0.569 4.908 4.340 -0.001 0.000 0.289 144 L C 0.342 177.197 176.870 -0.024 0.000 1.064 144 L CA 0.354 55.133 54.840 -0.101 0.000 0.824 144 L CB 1.013 43.102 42.059 0.051 0.000 1.202 144 L HN 0.563 nan 8.230 nan 0.000 0.433 145 S N 5.786 121.522 115.700 0.060 0.000 2.474 145 S HA 0.529 4.998 4.470 -0.001 0.000 0.320 145 S C 0.381 175.080 174.600 0.164 0.000 1.067 145 S CA -0.421 57.849 58.200 0.117 0.000 1.127 145 S CB -0.188 63.075 63.200 0.104 0.000 0.971 145 S HN 0.783 nan 8.310 nan 0.000 0.472 146 K N 1.565 122.092 120.400 0.211 0.000 1.751 146 K HA -0.220 4.099 4.320 -0.001 0.000 0.134 146 K C 0.694 177.372 176.600 0.129 0.000 1.167 146 K CA 1.984 58.399 56.287 0.214 0.000 0.330 146 K CB -2.032 30.562 32.500 0.157 0.000 0.663 146 K HN 0.712 nan 8.250 nan 0.000 0.817 147 T N -0.257 114.347 114.554 0.083 0.000 3.206 147 T HA 0.380 4.730 4.350 -0.001 0.000 0.253 147 T C 0.259 174.923 174.700 -0.060 0.000 1.042 147 T CA -0.341 61.777 62.100 0.031 0.000 0.931 147 T CB 0.091 68.976 68.868 0.029 0.000 1.029 147 T HN 0.192 nan 8.240 nan 0.000 0.564 148 V N 1.977 121.840 119.914 -0.085 0.000 2.448 148 V HA 0.516 4.635 4.120 -0.001 0.000 0.295 148 V C -0.862 175.036 176.094 -0.328 0.000 1.025 148 V CA -1.348 60.759 62.300 -0.322 0.000 0.859 148 V CB 1.482 33.087 31.823 -0.363 0.000 0.988 148 V HN 0.472 nan 8.190 nan 0.000 0.431 149 F N 5.761 125.235 119.950 -0.793 0.000 2.391 149 F HA 0.623 5.150 4.527 -0.001 0.000 0.359 149 F C -0.692 174.629 175.800 -0.799 0.000 1.122 149 F CA -0.406 57.139 58.000 -0.758 0.000 1.120 149 F CB 0.449 38.779 39.000 -1.117 0.000 1.142 149 F HN 0.412 nan 8.300 nan 0.000 0.483 150 Y N 5.307 125.153 120.300 -0.757 0.000 2.446 150 Y HA 0.498 5.047 4.550 -0.001 0.000 0.338 150 Y C -0.965 174.625 175.900 -0.515 0.000 1.055 150 Y CA -0.685 57.062 58.100 -0.590 0.000 1.101 150 Y CB 1.550 39.801 38.460 -0.349 0.000 1.221 150 Y HN 0.528 nan 8.280 nan 0.000 0.460 151 Y N -0.328 119.837 120.300 -0.225 0.000 2.492 151 Y HA 0.758 5.308 4.550 -0.001 0.000 0.346 151 Y C -2.034 173.791 175.900 -0.125 0.000 0.997 151 Y CA -2.015 56.043 58.100 -0.071 0.000 1.025 151 Y CB 0.955 39.505 38.460 0.150 0.000 1.263 151 Y HN 0.474 nan 8.280 nan 0.000 0.454 152 Y N 0.478 120.980 120.300 0.336 0.000 2.576 152 Y HA 0.582 5.131 4.550 -0.001 0.000 0.346 152 Y C 1.247 177.357 175.900 0.349 0.000 1.018 152 Y CA -0.729 57.553 58.100 0.303 0.000 1.050 152 Y CB 2.518 41.176 38.460 0.331 0.000 1.280 152 Y HN 0.900 nan 8.280 nan 0.000 0.474 153 G N 0.416 109.469 108.800 0.421 0.000 2.418 153 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.217 153 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.217 153 G C 0.257 175.408 174.900 0.418 0.000 1.158 153 G CA 1.140 46.457 45.100 0.361 0.000 0.771 153 G HN 0.548 nan 8.290 nan 0.000 0.545 154 S N -0.623 115.305 115.700 0.380 0.000 2.667 154 S HA 0.405 4.874 4.470 -0.001 0.000 0.292 154 S C 0.478 175.088 174.600 0.017 0.000 1.126 154 S CA 0.241 58.645 58.200 0.340 0.000 0.881 154 S CB 1.877 65.183 63.200 0.178 0.000 1.132 154 S HN 0.165 nan 8.310 nan 0.000 0.492 155 D N 0.528 120.708 120.400 -0.366 0.000 2.263 155 D HA -0.081 4.558 4.640 -0.001 0.000 0.208 155 D C 1.079 176.898 176.300 -0.802 0.000 0.971 155 D CA 0.991 54.246 54.000 -1.241 0.000 0.867 155 D CB -0.096 39.892 40.800 -1.354 0.000 0.929 155 D HN 0.331 nan 8.370 nan 0.000 0.492 156 K N 0.296 120.459 120.400 -0.395 0.000 2.404 156 K HA 0.107 4.426 4.320 -0.001 0.000 0.194 156 K C -0.122 176.361 176.600 -0.196 0.000 1.023 156 K CA -0.065 56.062 56.287 -0.267 0.000 1.094 156 K CB 0.084 32.494 32.500 -0.149 0.000 0.841 156 K HN 0.285 nan 8.250 nan 0.000 0.523 157 D N 0.795 121.093 120.400 -0.170 0.000 2.371 157 D HA 0.028 4.667 4.640 -0.001 0.000 0.242 157 D C 1.189 177.460 176.300 -0.049 0.000 1.218 157 D CA 0.005 53.990 54.000 -0.024 0.000 0.945 157 D CB 0.890 41.797 40.800 0.178 0.000 1.137 157 D HN -0.312 nan 8.370 nan 0.000 0.464 158 K N -0.191 120.235 120.400 0.044 0.000 2.361 158 K HA 0.089 4.408 4.320 -0.001 0.000 0.194 158 K C 0.144 176.818 176.600 0.125 0.000 1.032 158 K CA 0.295 56.608 56.287 0.044 0.000 1.048 158 K CB 0.411 32.932 32.500 0.035 0.000 0.842 158 K HN 0.469 nan 8.250 nan 0.000 0.526 159 Q N 0.823 120.765 119.800 0.236 0.000 2.438 159 Q HA 0.054 4.394 4.340 -0.001 0.000 0.272 159 Q C -1.448 174.750 176.000 0.331 0.000 0.994 159 Q CA -0.600 55.354 55.803 0.252 0.000 0.887 159 Q CB 1.413 30.236 28.738 0.142 0.000 1.432 159 Q HN 0.012 nan 8.270 nan 0.000 0.392 160 Q N 3.454 123.301 119.800 0.079 0.000 2.314 160 Q HA 0.154 4.493 4.340 -0.001 0.000 0.258 160 Q C -0.239 175.648 176.000 -0.188 0.000 0.954 160 Q CA 0.029 55.548 55.803 -0.472 0.000 0.890 160 Q CB 1.249 29.567 28.738 -0.700 0.000 1.210 160 Q HN 0.712 nan 8.270 nan 0.000 0.410 161 K N 1.100 121.407 120.400 -0.156 0.000 2.211 161 K HA -0.047 4.272 4.320 -0.001 0.000 0.204 161 K C 0.661 177.219 176.600 -0.070 0.000 1.047 161 K CA 1.409 57.698 56.287 0.003 0.000 0.935 161 K CB 0.024 32.642 32.500 0.197 0.000 0.728 161 K HN 0.885 nan 8.250 nan 0.000 0.452 162 G N 0.304 108.801 108.800 -0.505 0.000 2.321 162 G HA2 0.227 4.187 3.960 -0.001 0.000 0.296 162 G HA3 0.227 4.187 3.960 -0.001 0.000 0.296 162 G C -1.916 172.327 174.900 -1.096 0.000 1.287 162 G CA -0.585 44.179 45.100 -0.560 0.000 0.846 162 G HN 0.040 nan 8.290 nan 0.000 0.508 163 E N -1.524 118.303 120.200 -0.622 0.000 2.398 163 E HA 0.565 4.914 4.350 -0.001 0.000 0.280 163 E C -2.060 174.347 176.600 -0.322 0.000 1.122 163 E CA -0.871 55.128 56.400 -0.669 0.000 0.873 163 E CB 1.307 30.298 29.700 -1.181 0.000 1.294 163 E HN 1.586 nan 8.360 nan 0.000 0.435 164 F N -0.604 119.078 119.950 -0.446 0.000 2.628 164 F HA 0.851 5.378 4.527 -0.001 0.000 0.309 164 F C -0.996 174.516 175.800 -0.480 0.000 1.108 164 F CA -0.772 57.013 58.000 -0.358 0.000 0.971 164 F CB 1.366 40.286 39.000 -0.133 0.000 1.279 164 F HN 0.639 nan 8.300 nan 0.000 0.441 165 A N 3.411 126.027 122.820 -0.340 0.000 2.366 165 A HA 0.551 4.870 4.320 -0.001 0.000 0.272 165 A C 0.834 178.219 177.584 -0.331 0.000 1.135 165 A CA -0.377 51.495 52.037 -0.276 0.000 0.804 165 A CB -0.023 18.980 19.000 0.005 0.000 1.064 165 A HN 1.170 nan 8.150 nan 0.000 0.499 166 I N -0.398 119.946 120.570 -0.377 0.000 3.793 166 I HA 0.153 4.322 4.170 -0.001 0.000 0.315 166 I C 0.351 176.347 176.117 -0.202 0.000 1.275 166 I CA -0.203 60.742 61.300 -0.592 0.000 1.214 166 I CB -0.349 37.507 38.000 -0.240 0.000 1.018 166 I HN 0.542 nan 8.210 nan 0.000 0.439 167 D N 2.380 122.756 120.400 -0.040 0.000 2.487 167 D HA 0.260 4.899 4.640 -0.001 0.000 0.243 167 D C 1.464 177.912 176.300 0.245 0.000 1.154 167 D CA 1.778 55.837 54.000 0.098 0.000 0.876 167 D CB 0.469 41.322 40.800 0.090 0.000 1.161 167 D HN 0.537 nan 8.370 nan 0.000 0.478 168 G N 2.200 111.131 108.800 0.218 0.000 2.143 168 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.248 168 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.248 168 G C -0.108 174.968 174.900 0.294 0.000 0.991 168 G CA 0.227 45.458 45.100 0.219 0.000 0.689 168 G HN 0.452 nan 8.290 nan 0.000 0.522 169 Y N 0.846 121.188 120.300 0.070 0.000 2.392 169 Y HA 0.604 5.154 4.550 -0.001 0.000 0.323 169 Y C 0.846 176.784 175.900 0.062 0.000 1.291 169 Y CA -1.274 56.870 58.100 0.074 0.000 1.345 169 Y CB 0.851 39.381 38.460 0.117 0.000 1.320 169 Y HN 0.112 nan 8.280 nan 0.000 0.518 170 D N -0.275 120.226 120.400 0.168 0.000 2.414 170 D HA 0.540 5.180 4.640 -0.001 0.000 0.241 170 D C -1.326 175.073 176.300 0.165 0.000 1.008 170 D CA -0.403 53.677 54.000 0.133 0.000 1.001 170 D CB 2.697 43.535 40.800 0.063 0.000 1.277 170 D HN 0.285 nan 8.370 nan 0.000 0.538 171 V N 0.450 120.453 119.914 0.149 0.000 2.932 171 V HA 0.714 4.833 4.120 -0.001 0.000 0.307 171 V C -1.714 174.472 176.094 0.153 0.000 1.147 171 V CA -0.535 61.875 62.300 0.184 0.000 0.951 171 V CB 2.318 34.256 31.823 0.192 0.000 1.031 171 V HN 0.789 nan 8.190 nan 0.000 0.426 172 R N 5.740 126.354 120.500 0.189 0.000 2.664 172 R HA 0.524 4.864 4.340 -0.001 0.000 0.266 172 R C -1.641 174.784 176.300 0.208 0.000 1.046 172 R CA -0.968 55.225 56.100 0.156 0.000 0.885 172 R CB 1.517 31.887 30.300 0.115 0.000 1.254 172 R HN 0.567 nan 8.270 nan 0.000 0.465 173 M N 1.945 121.643 119.600 0.162 0.000 2.243 173 M HA 0.231 4.710 4.480 -0.001 0.000 0.341 173 M C -0.275 176.119 176.300 0.158 0.000 1.130 173 M CA 0.100 55.512 55.300 0.186 0.000 1.162 173 M CB 0.258 32.934 32.600 0.128 0.000 1.497 173 M HN 0.677 nan 8.290 nan 0.000 0.456 174 N N 2.396 121.196 118.700 0.167 0.000 2.664 174 N HA 0.120 4.859 4.740 -0.001 0.000 0.268 174 N C -0.591 174.989 175.510 0.118 0.000 1.222 174 N CA -0.257 52.868 53.050 0.125 0.000 0.805 174 N CB 0.430 38.987 38.487 0.117 0.000 1.399 174 N HN 0.560 nan 8.380 nan 0.000 0.547 175 N N 0.643 119.400 118.700 0.095 0.000 2.370 175 N HA -0.039 4.701 4.740 -0.001 0.000 0.198 175 N C 0.597 176.152 175.510 0.075 0.000 1.156 175 N CA 0.165 53.265 53.050 0.083 0.000 0.839 175 N CB -0.070 38.458 38.487 0.068 0.000 0.989 175 N HN 0.382 nan 8.380 nan 0.000 0.468 176 T N -2.372 112.229 114.554 0.079 0.000 3.287 176 T HA 0.309 4.658 4.350 -0.001 0.000 0.253 176 T C 0.694 175.448 174.700 0.090 0.000 0.975 176 T CA -0.390 61.755 62.100 0.074 0.000 0.912 176 T CB -0.641 68.266 68.868 0.065 0.000 1.071 176 T HN 0.205 nan 8.240 nan 0.000 0.578 177 L N -0.756 120.538 121.223 0.118 0.000 2.781 177 L HA 0.479 4.818 4.340 -0.001 0.000 0.245 177 L C 0.829 177.830 176.870 0.219 0.000 1.118 177 L CA -0.412 54.529 54.840 0.168 0.000 0.918 177 L CB 0.347 42.546 42.059 0.233 0.000 1.246 177 L HN 0.064 nan 8.230 nan 0.000 0.526 178 R N 1.081 121.672 120.500 0.152 0.000 2.561 178 R HA 0.282 4.621 4.340 -0.001 0.000 0.297 178 R C -0.371 175.972 176.300 0.072 0.000 0.969 178 R CA -0.648 55.527 56.100 0.126 0.000 0.879 178 R CB 2.315 32.640 30.300 0.042 0.000 1.178 178 R HN -0.132 nan 8.270 nan 0.000 0.445 179 K N 3.533 123.975 120.400 0.070 0.000 2.155 179 K HA 0.078 4.397 4.320 -0.001 0.000 0.240 179 K C -0.991 175.625 176.600 0.028 0.000 1.193 179 K CA 0.350 56.663 56.287 0.043 0.000 1.104 179 K CB 0.079 32.603 32.500 0.040 0.000 1.558 179 K HN 0.521 nan 8.250 nan 0.000 0.313 180 D N 0.608 121.018 120.400 0.015 0.000 2.677 180 D HA 0.150 4.789 4.640 -0.001 0.000 0.298 180 D C 0.404 176.702 176.300 -0.004 0.000 1.250 180 D CA -0.623 53.375 54.000 -0.002 0.000 0.888 180 D CB 1.629 42.412 40.800 -0.029 0.000 1.397 180 D HN 0.415 nan 8.370 nan 0.000 0.461 181 G N -0.087 108.707 108.800 -0.010 0.000 2.985 181 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.209 181 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.209 181 G C 0.926 175.819 174.900 -0.013 0.000 1.165 181 G CA 0.399 45.495 45.100 -0.006 0.000 0.776 181 G HN 0.104 nan 8.290 nan 0.000 0.541 182 K N 0.608 120.988 120.400 -0.033 0.000 2.504 182 K HA 0.144 4.463 4.320 -0.001 0.000 0.199 182 K C 2.062 178.637 176.600 -0.041 0.000 1.028 182 K CA 0.164 56.419 56.287 -0.054 0.000 1.164 182 K CB 0.442 32.869 32.500 -0.123 0.000 0.877 182 K HN 0.511 nan 8.250 nan 0.000 0.508 183 K N -0.162 120.233 120.400 -0.009 0.000 2.167 183 K HA -0.077 4.243 4.320 -0.001 0.000 0.203 183 K C 0.376 176.997 176.600 0.036 0.000 1.052 183 K CA 1.593 57.888 56.287 0.014 0.000 0.956 183 K CB 0.068 32.585 32.500 0.028 0.000 0.735 183 K HN 0.031 nan 8.250 nan 0.000 0.451 184 D N 0.929 121.351 120.400 0.037 0.000 2.371 184 D HA -0.079 4.560 4.640 -0.001 0.000 0.221 184 D C 0.708 177.052 176.300 0.073 0.000 0.986 184 D CA 0.472 54.504 54.000 0.053 0.000 0.899 184 D CB -0.108 40.717 40.800 0.042 0.000 0.902 184 D HN 0.479 nan 8.370 nan 0.000 0.530 185 C N -0.343 118.998 119.300 0.068 0.000 2.513 185 C HA 0.665 5.124 4.460 -0.001 0.000 0.281 185 C C 0.171 175.238 174.990 0.128 0.000 1.501 185 C CA -1.704 57.376 59.018 0.103 0.000 1.749 185 C CB -1.725 26.066 27.740 0.085 0.000 2.955 185 C HN 0.219 nan 8.230 nan 0.000 0.532 186 C N 1.424 120.813 119.300 0.148 0.000 2.486 186 C HA 0.989 5.448 4.460 -0.001 0.000 0.348 186 C C -0.256 174.947 174.990 0.355 0.000 1.203 186 C CA -0.331 58.792 59.018 0.175 0.000 1.911 186 C CB 1.069 28.876 27.740 0.111 0.000 2.340 186 C HN 0.770 nan 8.230 nan 0.000 0.511 187 F N -0.776 119.283 119.950 0.181 0.000 2.745 187 F HA 0.795 5.321 4.527 -0.001 0.000 0.316 187 F C -1.005 174.932 175.800 0.228 0.000 1.155 187 F CA -0.954 57.153 58.000 0.178 0.000 0.937 187 F CB 1.002 40.098 39.000 0.160 0.000 1.361 187 F HN 0.465 nan 8.300 nan 0.000 0.472 188 E N 1.084 121.472 120.200 0.314 0.000 2.343 188 E HA 0.646 4.995 4.350 -0.001 0.000 0.270 188 E C -1.494 175.288 176.600 0.303 0.000 0.895 188 E CA -0.938 55.584 56.400 0.203 0.000 0.767 188 E CB 3.372 33.127 29.700 0.092 0.000 1.248 188 E HN 0.552 nan 8.360 nan 0.000 0.440 189 I N 1.595 122.330 120.570 0.276 0.000 2.406 189 I HA 0.334 4.503 4.170 -0.001 0.000 0.290 189 I C -0.831 175.382 176.117 0.160 0.000 0.999 189 I CA -0.788 60.679 61.300 0.279 0.000 1.124 189 I CB 1.317 39.513 38.000 0.328 0.000 1.289 189 I HN 0.443 nan 8.210 nan 0.000 0.441 190 C N 5.854 125.195 119.300 0.068 0.000 2.301 190 C HA 0.728 5.187 4.460 -0.001 0.000 0.323 190 C C 0.847 175.562 174.990 -0.458 0.000 1.265 190 C CA -0.647 58.290 59.018 -0.134 0.000 1.503 190 C CB 0.423 28.114 27.740 -0.082 0.000 2.195 190 C HN 0.829 nan 8.230 nan 0.000 0.477 191 A N 5.197 127.595 122.820 -0.704 0.000 2.351 191 A HA 0.557 4.876 4.320 -0.001 0.000 0.257 191 A C -1.316 175.912 177.584 -0.593 0.000 1.087 191 A CA -0.842 50.478 52.037 -1.195 0.000 0.798 191 A CB 0.098 18.552 19.000 -0.910 0.000 1.033 191 A HN 0.641 nan 8.150 nan 0.000 0.488 192 P HA -0.200 nan 4.420 nan 0.000 0.216 192 P C 0.657 177.861 177.300 -0.160 0.000 1.153 192 P CA 1.865 64.842 63.100 -0.205 0.000 0.858 192 P CB -0.081 31.563 31.700 -0.092 0.000 0.789 193 D N -1.645 118.661 120.400 -0.156 0.000 2.392 193 D HA -0.125 4.514 4.640 -0.001 0.000 0.228 193 D C 0.655 176.859 176.300 -0.160 0.000 1.003 193 D CA 0.606 54.532 54.000 -0.124 0.000 0.917 193 D CB -0.434 40.314 40.800 -0.086 0.000 0.890 193 D HN -0.086 nan 8.370 nan 0.000 0.532 194 K N -1.807 118.469 120.400 -0.206 0.000 3.533 194 K HA -0.196 4.123 4.320 -0.001 0.000 0.289 194 K C 0.040 176.484 176.600 -0.260 0.000 1.317 194 K CA 0.755 56.917 56.287 -0.208 0.000 0.967 194 K CB -1.837 30.567 32.500 -0.161 0.000 1.323 194 K HN 0.448 nan 8.250 nan 0.000 0.477 195 R N 1.047 121.362 120.500 -0.308 0.000 2.537 195 R HA 0.384 4.723 4.340 -0.001 0.000 0.280 195 R C -0.405 175.605 176.300 -0.483 0.000 1.058 195 R CA 0.220 56.063 56.100 -0.428 0.000 1.057 195 R CB 0.341 30.358 30.300 -0.470 0.000 0.973 195 R HN 0.204 nan 8.270 nan 0.000 0.438 196 I N 4.803 125.042 120.570 -0.552 0.000 2.499 196 I HA 0.220 4.389 4.170 -0.001 0.000 0.288 196 I C -1.233 174.549 176.117 -0.560 0.000 1.048 196 I CA -0.887 60.156 61.300 -0.428 0.000 1.062 196 I CB 1.753 39.587 38.000 -0.277 0.000 1.238 196 I HN 0.589 nan 8.210 nan 0.000 0.426 197 Y N 4.858 124.954 120.300 -0.340 0.000 2.342 197 Y HA 0.418 4.967 4.550 -0.001 0.000 0.338 197 Y C -0.009 175.567 175.900 -0.540 0.000 0.965 197 Y CA -0.602 57.201 58.100 -0.494 0.000 1.159 197 Y CB 1.272 39.473 38.460 -0.433 0.000 1.157 197 Y HN 0.420 nan 8.280 nan 0.000 0.486 198 Q N 3.572 123.032 119.800 -0.567 0.000 2.274 198 Q HA 0.616 4.955 4.340 -0.001 0.000 0.260 198 Q C -1.486 174.141 176.000 -0.622 0.000 0.974 198 Q CA -0.765 54.793 55.803 -0.409 0.000 0.876 198 Q CB 2.292 30.859 28.738 -0.284 0.000 1.297 198 Q HN 0.557 nan 8.270 nan 0.000 0.446 199 F N -0.103 119.736 119.950 -0.185 0.000 2.576 199 F HA 0.423 4.950 4.527 -0.001 0.000 0.313 199 F C -0.020 175.630 175.800 -0.251 0.000 1.078 199 F CA -0.761 57.076 58.000 -0.271 0.000 0.921 199 F CB 2.509 40.892 39.000 -1.028 0.000 1.232 199 F HN 0.280 nan 8.300 nan 0.000 0.459 200 T N 2.086 116.576 114.554 -0.107 0.000 2.797 200 T HA 0.733 5.082 4.350 -0.001 0.000 0.279 200 T C -0.241 174.447 174.700 -0.021 0.000 0.991 200 T CA -0.528 61.431 62.100 -0.235 0.000 0.979 200 T CB 1.410 69.882 68.868 -0.661 0.000 0.943 200 T HN 0.709 nan 8.240 nan 0.000 0.444 201 A N 1.850 124.725 122.820 0.092 0.000 2.261 201 A HA 0.840 5.160 4.320 -0.001 0.000 0.323 201 A C 1.425 179.076 177.584 0.112 0.000 1.107 201 A CA -0.317 51.824 52.037 0.173 0.000 0.883 201 A CB 0.244 19.427 19.000 0.306 0.000 1.251 201 A HN 0.917 nan 8.150 nan 0.000 0.502 202 A N -0.412 122.493 122.820 0.143 0.000 2.167 202 A HA 0.440 4.759 4.320 -0.001 0.000 0.214 202 A C 0.901 178.537 177.584 0.086 0.000 1.151 202 A CA 1.355 53.455 52.037 0.105 0.000 0.735 202 A CB -0.703 18.376 19.000 0.132 0.000 0.802 202 A HN 1.893 nan 8.150 nan 0.000 0.467 203 S N -3.934 111.826 115.700 0.100 0.000 2.611 203 S HA 0.481 4.951 4.470 -0.001 0.000 0.268 203 S C -2.891 171.762 174.600 0.089 0.000 1.156 203 S CA -0.763 57.481 58.200 0.075 0.000 0.817 203 S CB 0.973 64.211 63.200 0.065 0.000 1.122 203 S HN -0.120 nan 8.310 nan 0.000 0.466 204 P HA -0.011 nan 4.420 nan 0.000 0.220 204 P C 1.254 178.599 177.300 0.074 0.000 1.148 204 P CA 1.154 64.300 63.100 0.076 0.000 0.803 204 P CB 0.072 31.805 31.700 0.055 0.000 0.782 205 K N -0.009 120.428 120.400 0.061 0.000 2.057 205 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 205 K C 1.940 178.575 176.600 0.058 0.000 1.050 205 K CA 1.603 57.917 56.287 0.044 0.000 0.935 205 K CB -0.649 31.869 32.500 0.030 0.000 0.715 205 K HN -0.140 nan 8.250 nan 0.000 0.439 206 D N 0.166 120.626 120.400 0.099 0.000 2.117 206 D HA -0.099 4.540 4.640 -0.001 0.000 0.197 206 D C 1.702 178.161 176.300 0.263 0.000 0.987 206 D CA 1.461 55.561 54.000 0.166 0.000 0.829 206 D CB -0.181 40.742 40.800 0.205 0.000 0.961 206 D HN 0.325 nan 8.370 nan 0.000 0.460 207 A N 0.502 123.463 122.820 0.234 0.000 1.851 207 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 207 A C 2.218 179.804 177.584 0.003 0.000 1.195 207 A CA 2.048 54.211 52.037 0.211 0.000 0.622 207 A CB -0.957 18.208 19.000 0.275 0.000 0.831 207 A HN 0.314 nan 8.150 nan 0.000 0.444 208 E N -0.687 119.531 120.200 0.030 0.000 2.160 208 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 208 E C 2.009 178.582 176.600 -0.045 0.000 0.991 208 E CA 1.442 57.836 56.400 -0.010 0.000 0.810 208 E CB -0.105 29.602 29.700 0.011 0.000 0.742 208 E HN 0.755 nan 8.360 nan 0.000 0.466 209 E N -0.716 119.458 120.200 -0.043 0.000 2.077 209 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 209 E C 1.544 178.034 176.600 -0.183 0.000 0.989 209 E CA 1.194 57.523 56.400 -0.119 0.000 0.800 209 E CB -0.106 29.499 29.700 -0.158 0.000 0.746 209 E HN 0.350 nan 8.360 nan 0.000 0.452 210 W N -0.038 121.109 121.300 -0.255 0.000 2.358 210 W HA -0.195 4.464 4.660 -0.001 0.000 0.303 210 W C 2.185 178.474 176.519 -0.385 0.000 1.208 210 W CA 0.729 57.861 57.345 -0.355 0.000 1.274 210 W CB -0.609 28.524 29.460 -0.546 0.000 1.138 210 W HN -0.050 nan 8.180 nan 0.000 0.515 211 V N 0.061 119.839 119.914 -0.225 0.000 2.261 211 V HA -0.353 3.766 4.120 -0.001 0.000 0.246 211 V C 2.122 178.205 176.094 -0.019 0.000 1.047 211 V CA 2.155 64.379 62.300 -0.126 0.000 1.015 211 V CB -1.179 30.575 31.823 -0.116 0.000 0.642 211 V HN 0.212 nan 8.190 nan 0.000 0.446 212 Q N -0.511 119.273 119.800 -0.026 0.000 2.045 212 Q HA -0.325 4.014 4.340 -0.001 0.000 0.206 212 Q C 2.400 178.428 176.000 0.046 0.000 0.991 212 Q CA 2.350 58.159 55.803 0.010 0.000 0.851 212 Q CB -0.280 28.448 28.738 -0.016 0.000 0.911 212 Q HN 0.602 nan 8.270 nan 0.000 0.418 213 Q N 0.541 120.331 119.800 -0.017 0.000 2.084 213 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 213 Q C 1.766 177.828 176.000 0.103 0.000 0.978 213 Q CA 1.514 57.312 55.803 -0.008 0.000 0.844 213 Q CB -0.183 28.457 28.738 -0.163 0.000 0.898 213 Q HN 0.406 nan 8.270 nan 0.000 0.426 214 L N -0.279 121.007 121.223 0.107 0.000 2.072 214 L HA -0.116 4.223 4.340 -0.001 0.000 0.205 214 L C 2.444 179.394 176.870 0.134 0.000 1.079 214 L CA 1.246 56.176 54.840 0.150 0.000 0.752 214 L CB -0.353 41.810 42.059 0.175 0.000 0.906 214 L HN 0.149 nan 8.230 nan 0.000 0.436 215 K N -0.468 120.002 120.400 0.115 0.000 2.097 215 K HA -0.219 4.100 4.320 -0.001 0.000 0.206 215 K C 2.087 178.738 176.600 0.085 0.000 1.049 215 K CA 1.590 57.934 56.287 0.095 0.000 0.933 215 K CB -0.245 32.305 32.500 0.082 0.000 0.717 215 K HN 0.091 nan 8.250 nan 0.000 0.442 216 F N 1.887 121.846 119.950 0.016 0.000 2.069 216 F HA -0.278 4.248 4.527 -0.002 0.000 0.298 216 F C 1.853 177.667 175.800 0.023 0.000 1.113 216 F CA 1.395 59.402 58.000 0.011 0.000 1.214 216 F CB -0.064 38.931 39.000 -0.009 0.000 0.978 216 F HN -0.096 nan 8.300 nan 0.000 0.474 217 I N 0.605 121.216 120.570 0.068 0.000 2.252 217 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 217 I C 2.291 178.377 176.117 -0.051 0.000 1.102 217 I CA 1.297 62.602 61.300 0.008 0.000 1.385 217 I CB -1.591 36.495 38.000 0.143 0.000 1.064 217 I HN 0.238 nan 8.210 nan 0.000 0.414 218 L N -0.322 120.901 121.223 -0.000 0.000 2.622 218 L HA -0.131 4.208 4.340 -0.001 0.000 0.233 218 L C 2.030 178.882 176.870 -0.031 0.000 1.156 218 L CA 0.692 55.542 54.840 0.016 0.000 0.866 218 L CB -0.335 41.764 42.059 0.067 0.000 0.980 218 L HN 0.388 nan 8.230 nan 0.000 0.448 219 Q N -1.978 117.751 119.800 -0.119 0.000 2.563 219 Q HA 0.103 4.442 4.340 -0.001 0.000 0.236 219 Q C 0.072 175.944 176.000 -0.214 0.000 0.792 219 Q CA -0.041 55.682 55.803 -0.135 0.000 0.960 219 Q CB 1.028 29.703 28.738 -0.105 0.000 1.304 219 Q HN 0.099 nan 8.270 nan 0.000 0.566 220 D N 0.788 120.935 120.400 -0.423 0.000 2.551 220 D HA 0.276 4.915 4.640 -0.001 0.000 0.294 220 D C -0.027 176.038 176.300 -0.393 0.000 1.201 220 D CA 0.110 53.868 54.000 -0.403 0.000 0.941 220 D CB 0.825 41.394 40.800 -0.384 0.000 0.995 220 D HN 0.135 nan 8.370 nan 0.000 0.502 221 L N -0.132 120.964 121.223 -0.212 0.000 2.691 221 L HA 0.337 4.676 4.340 -0.001 0.000 0.185 221 L C 1.138 177.969 176.870 -0.065 0.000 1.081 221 L CA 0.705 55.485 54.840 -0.099 0.000 0.865 221 L CB -0.102 41.920 42.059 -0.062 0.000 1.370 221 L HN 0.480 nan 8.230 nan 0.000 0.488 222 G N 0.000 108.763 108.800 -0.062 0.000 5.446 222 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 222 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 222 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 222 G HN 0.000 nan 8.290 nan 0.000 0.925