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 1u5e_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 0.000 177.307 177.300 0.012 0.000 1.155 14 P CA 0.000 63.147 63.100 0.079 0.000 0.800 14 P CB 0.000 31.739 31.700 0.065 0.000 0.726 15 E N 0.973 121.170 120.200 -0.005 0.000 2.077 15 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 15 E C 1.948 178.533 176.600 -0.026 0.000 0.989 15 E CA 1.689 58.072 56.400 -0.028 0.000 0.800 15 E CB 0.017 29.710 29.700 -0.011 0.000 0.746 15 E HN 0.582 nan 8.360 nan 0.000 0.452 16 E N 0.006 120.203 120.200 -0.005 0.000 2.106 16 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 16 E C 1.737 178.339 176.600 0.003 0.000 0.984 16 E CA 0.773 57.173 56.400 -0.000 0.000 0.806 16 E CB 0.129 29.834 29.700 0.008 0.000 0.750 16 E HN 0.153 nan 8.360 nan 0.000 0.458 17 I N 1.127 121.708 120.570 0.017 0.000 2.202 17 I HA -0.212 3.957 4.170 -0.002 0.000 0.242 17 I C 2.340 178.460 176.117 0.004 0.000 1.091 17 I CA 1.313 62.635 61.300 0.037 0.000 1.368 17 I CB -1.094 36.966 38.000 0.100 0.000 1.058 17 I HN 0.139 nan 8.210 nan 0.000 0.410 18 R N 0.658 121.114 120.500 -0.073 0.000 2.152 18 R HA -0.114 4.225 4.340 -0.002 0.000 0.232 18 R C 1.890 178.144 176.300 -0.077 0.000 1.117 18 R CA 1.172 57.189 56.100 -0.137 0.000 0.981 18 R CB -0.490 29.624 30.300 -0.310 0.000 0.870 18 R HN 0.564 nan 8.270 nan 0.000 0.451 19 N N 0.658 119.328 118.700 -0.051 0.000 2.188 19 N HA -0.152 4.587 4.740 -0.002 0.000 0.184 19 N C 1.730 177.231 175.510 -0.016 0.000 1.018 19 N CA 0.541 53.573 53.050 -0.031 0.000 0.858 19 N CB -0.029 38.445 38.487 -0.022 0.000 0.989 19 N HN 0.043 nan 8.380 nan 0.000 0.426 20 L N 1.481 122.698 121.223 -0.009 0.000 2.027 20 L HA -0.051 4.287 4.340 -0.002 0.000 0.206 20 L C 1.816 178.690 176.870 0.006 0.000 1.074 20 L CA 1.400 56.239 54.840 -0.002 0.000 0.745 20 L CB -0.512 41.549 42.059 0.003 0.000 0.898 20 L HN 0.159 nan 8.230 nan 0.000 0.433 21 L N -0.510 120.721 121.223 0.012 0.000 2.191 21 L HA -0.180 4.158 4.340 -0.002 0.000 0.212 21 L C 2.635 179.514 176.870 0.016 0.000 1.103 21 L CA 0.975 55.831 54.840 0.026 0.000 0.769 21 L CB -0.958 41.127 42.059 0.044 0.000 0.908 21 L HN 0.414 nan 8.230 nan 0.000 0.438 22 A N 0.046 122.864 122.820 -0.004 0.000 1.873 22 A HA -0.219 4.100 4.320 -0.002 0.000 0.215 22 A C 1.927 179.522 177.584 0.018 0.000 1.186 22 A CA 1.893 53.927 52.037 -0.004 0.000 0.616 22 A CB -0.495 18.493 19.000 -0.020 0.000 0.823 22 A HN 0.312 nan 8.150 nan 0.000 0.442 23 D N -0.304 120.107 120.400 0.018 0.000 2.149 23 D HA -0.103 4.536 4.640 -0.002 0.000 0.198 23 D C 2.029 178.373 176.300 0.072 0.000 0.990 23 D CA 1.217 55.239 54.000 0.035 0.000 0.839 23 D CB -0.428 40.380 40.800 0.012 0.000 0.948 23 D HN 0.190 nan 8.370 nan 0.000 0.460 24 V N 0.908 120.856 119.914 0.056 0.000 2.233 24 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 24 V C 2.476 178.652 176.094 0.136 0.000 1.050 24 V CA 2.053 64.406 62.300 0.088 0.000 1.010 24 V CB -0.453 31.403 31.823 0.056 0.000 0.637 24 V HN 0.253 nan 8.190 nan 0.000 0.444 25 E N -0.541 119.709 120.200 0.084 0.000 2.118 25 E HA -0.233 4.116 4.350 -0.002 0.000 0.195 25 E C 2.161 178.798 176.600 0.061 0.000 0.992 25 E CA 1.832 58.269 56.400 0.063 0.000 0.804 25 E CB -0.114 29.606 29.700 0.034 0.000 0.741 25 E HN 0.617 nan 8.360 nan 0.000 0.458 26 T N 0.287 114.885 114.554 0.073 0.000 2.777 26 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 26 T C 1.270 176.021 174.700 0.085 0.000 1.040 26 T CA 1.185 63.323 62.100 0.062 0.000 1.141 26 T CB -0.360 68.545 68.868 0.060 0.000 0.868 26 T HN 0.255 nan 8.240 nan 0.000 0.444 27 F N 1.780 121.729 119.950 -0.003 0.000 2.039 27 F HA -0.081 4.445 4.527 -0.002 0.000 0.294 27 F C 2.263 178.062 175.800 -0.001 0.000 1.130 27 F CA 0.993 58.992 58.000 -0.001 0.000 1.189 27 F CB -0.746 38.254 39.000 -0.000 0.000 0.983 27 F HN -0.122 nan 8.300 nan 0.000 0.471 28 V N 0.593 120.528 119.914 0.035 0.000 2.295 28 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 28 V C 2.643 178.667 176.094 -0.117 0.000 1.049 28 V CA 2.026 64.291 62.300 -0.059 0.000 1.024 28 V CB -1.548 30.336 31.823 0.101 0.000 0.648 28 V HN 0.517 nan 8.190 nan 0.000 0.447 29 A N -0.959 121.828 122.820 -0.054 0.000 1.975 29 A HA -0.086 4.233 4.320 -0.002 0.000 0.215 29 A C 1.919 179.457 177.584 -0.076 0.000 1.170 29 A CA 1.487 53.492 52.037 -0.053 0.000 0.656 29 A CB -0.190 18.798 19.000 -0.021 0.000 0.821 29 A HN 0.579 nan 8.150 nan 0.000 0.449 30 D N -1.392 118.957 120.400 -0.085 0.000 2.725 30 D HA -0.004 4.635 4.640 -0.002 0.000 0.269 30 D C 1.840 178.070 176.300 -0.116 0.000 1.018 30 D CA 1.531 55.484 54.000 -0.078 0.000 0.956 30 D CB -0.760 40.017 40.800 -0.038 0.000 1.141 30 D HN 0.261 nan 8.370 nan 0.000 0.478 31 T N 1.950 116.411 114.554 -0.155 0.000 2.737 31 T HA -0.081 4.268 4.350 -0.002 0.000 0.269 31 T C 2.070 176.603 174.700 -0.278 0.000 1.040 31 T CA 0.808 62.791 62.100 -0.197 0.000 1.142 31 T CB -0.192 68.555 68.868 -0.201 0.000 0.861 31 T HN 0.078 nan 8.240 nan 0.000 0.456 32 L N -0.070 120.919 121.223 -0.389 0.000 2.558 32 L HA 0.182 4.520 4.340 -0.002 0.000 0.225 32 L C 1.137 177.902 176.870 -0.175 0.000 1.128 32 L CA 0.089 54.730 54.840 -0.332 0.000 0.868 32 L CB -0.132 41.679 42.059 -0.413 0.000 1.006 32 L HN 0.120 nan 8.230 nan 0.000 0.454 33 K N 0.910 121.226 120.400 -0.140 0.000 2.451 33 K HA 0.107 4.426 4.320 -0.002 0.000 0.280 33 K C 0.806 177.365 176.600 -0.067 0.000 1.020 33 K CA 0.646 56.882 56.287 -0.086 0.000 1.008 33 K CB 0.408 32.867 32.500 -0.067 0.000 0.917 33 K HN 0.176 nan 8.250 nan 0.000 0.478 34 G N 3.526 112.295 108.800 -0.052 0.000 2.369 34 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.286 34 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.286 34 G C -0.410 174.466 174.900 -0.041 0.000 0.938 34 G CA 0.318 45.394 45.100 -0.040 0.000 1.271 34 G HN 0.593 nan 8.290 nan 0.000 0.488 35 E N -0.292 119.880 120.200 -0.047 0.000 2.281 35 E HA 0.241 4.590 4.350 -0.002 0.000 0.262 35 E C 0.124 176.706 176.600 -0.030 0.000 0.933 35 E CA -1.132 55.243 56.400 -0.042 0.000 0.809 35 E CB 0.786 30.450 29.700 -0.060 0.000 1.242 35 E HN 0.136 nan 8.360 nan 0.000 0.418 36 N N 1.926 120.613 118.700 -0.020 0.000 3.103 36 N HA 0.123 4.862 4.740 -0.002 0.000 0.305 36 N C -0.689 174.814 175.510 -0.010 0.000 1.232 36 N CA 0.193 53.235 53.050 -0.013 0.000 1.190 36 N CB -0.385 38.097 38.487 -0.008 0.000 1.461 36 N HN 0.256 nan 8.380 nan 0.000 0.538 37 L N 0.660 121.875 121.223 -0.014 0.000 2.343 37 L HA 0.320 4.659 4.340 -0.002 0.000 0.275 37 L C 1.119 177.985 176.870 -0.006 0.000 1.056 37 L CA -0.663 54.170 54.840 -0.010 0.000 0.804 37 L CB 1.349 43.397 42.059 -0.017 0.000 1.203 37 L HN 0.221 nan 8.230 nan 0.000 0.440 38 S N 1.475 117.174 115.700 -0.001 0.000 2.641 38 S HA 0.103 4.572 4.470 -0.002 0.000 0.261 38 S C 0.953 175.553 174.600 -0.001 0.000 1.257 38 S CA -0.590 57.610 58.200 -0.000 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 -0.001 0.000 1.991 39 K HA -0.183 4.135 4.320 -0.002 0.000 0.212 39 K C 1.887 178.487 176.600 0.000 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 -0.002 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 -0.002 0.000 0.218 41 A C 2.001 179.587 177.584 0.002 0.000 1.169 41 A CA 1.299 53.342 52.037 0.009 0.000 0.635 41 A CB -0.216 18.790 19.000 0.010 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 -0.003 0.000 2.155 42 K HA -0.093 4.226 4.320 -0.002 0.000 0.203 42 K C 1.837 178.434 176.600 -0.005 0.000 1.052 42 K CA 1.407 57.689 56.287 -0.008 0.000 0.948 42 K CB -0.055 32.439 32.500 -0.010 0.000 0.728 42 K HN 0.620 nan 8.250 nan 0.000 0.448 43 E N 0.167 120.366 120.200 -0.000 0.000 2.122 43 E HA -0.071 4.278 4.350 -0.002 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 1.036 121.440 120.400 0.008 0.000 2.103 44 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 44 K C 2.101 178.711 176.600 0.016 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 0.018 0.000 0.722 44 K HN 0.044 nan 8.250 nan 0.000 0.443 45 R N 1.755 122.261 120.500 0.011 0.000 2.083 45 R HA -0.155 4.183 4.340 -0.002 0.000 0.237 45 R C 1.820 178.123 176.300 0.004 0.000 1.137 45 R CA 1.780 57.884 56.100 0.007 0.000 0.951 45 R CB -0.010 30.283 30.300 -0.012 0.000 0.851 45 R HN 0.229 nan 8.270 nan 0.000 0.434 46 E N -0.223 119.977 120.200 0.000 0.000 2.106 46 E HA -0.152 4.196 4.350 -0.002 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 29.660 29.700 -0.003 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 0.007 0.000 2.383 47 S HA -0.085 4.384 4.470 -0.002 0.000 0.227 47 S C 2.024 176.633 174.600 0.016 0.000 1.026 47 S CA 0.488 58.694 58.200 0.010 0.000 0.981 47 S CB -0.075 63.130 63.200 0.009 0.000 0.818 47 S HN 0.205 nan 8.310 nan 0.000 0.472 48 L N 0.923 122.159 121.223 0.021 0.000 2.056 48 L HA -0.034 4.305 4.340 -0.002 0.000 0.207 48 L C 2.415 179.303 176.870 0.029 0.000 1.078 48 L CA 1.423 56.281 54.840 0.030 0.000 0.749 48 L CB -0.546 41.539 42.059 0.042 0.000 0.901 48 L HN 0.430 nan 8.230 nan 0.000 0.433 49 I N 0.008 120.592 120.570 0.022 0.000 2.151 49 I HA -0.374 3.795 4.170 -0.002 0.000 0.243 49 I C 2.589 178.717 176.117 0.019 0.000 1.080 49 I CA 1.468 62.779 61.300 0.019 0.000 1.339 49 I CB -0.365 37.640 38.000 0.008 0.000 1.039 49 I HN 0.226 nan 8.210 nan 0.000 0.409 50 K N 1.540 121.949 120.400 0.015 0.000 2.097 50 K HA -0.145 4.174 4.320 -0.002 0.000 0.205 50 K C 1.957 178.569 176.600 0.020 0.000 1.050 50 K CA 1.509 57.804 56.287 0.014 0.000 0.938 50 K CB -0.107 32.399 32.500 0.009 0.000 0.718 50 K HN 0.160 nan 8.250 nan 0.000 0.442 51 K N -0.052 120.361 120.400 0.022 0.000 2.097 51 K HA -0.042 4.277 4.320 -0.002 0.000 0.206 51 K C 2.020 178.643 176.600 0.037 0.000 1.049 51 K CA 1.543 57.846 56.287 0.026 0.000 0.933 51 K CB -0.158 32.358 32.500 0.026 0.000 0.717 51 K HN 0.159 nan 8.250 nan 0.000 0.442 52 I N 1.187 121.781 120.570 0.041 0.000 2.315 52 I HA -0.267 3.902 4.170 -0.002 0.000 0.248 52 I C 2.041 178.191 176.117 0.055 0.000 1.117 52 I CA 1.261 62.592 61.300 0.052 0.000 1.404 52 I CB -0.128 37.902 38.000 0.049 0.000 1.071 52 I HN 0.117 nan 8.210 nan 0.000 0.419 53 K N 0.574 121.000 120.400 0.043 0.000 2.057 53 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 53 K C 1.641 178.277 176.600 0.059 0.000 1.050 53 K CA 1.717 58.031 56.287 0.045 0.000 0.935 53 K CB -0.231 32.287 32.500 0.030 0.000 0.715 53 K HN 0.212 nan 8.250 nan 0.000 0.439 54 D N 0.332 120.759 120.400 0.046 0.000 2.123 54 D HA -0.162 4.477 4.640 -0.002 0.000 0.196 54 D C 1.792 178.123 176.300 0.052 0.000 0.992 54 D CA 1.536 55.560 54.000 0.041 0.000 0.833 54 D CB 0.136 40.951 40.800 0.025 0.000 0.954 54 D HN 0.100 nan 8.370 nan 0.000 0.455 55 V N -1.252 118.699 119.914 0.062 0.000 2.626 55 V HA -0.161 3.958 4.120 -0.002 0.000 0.252 55 V C 1.825 177.990 176.094 0.118 0.000 1.067 55 V CA 1.095 63.431 62.300 0.060 0.000 1.081 55 V CB -0.622 31.244 31.823 0.071 0.000 0.686 55 V HN 0.092 nan 8.190 nan 0.000 0.468 56 K N 2.221 122.736 120.400 0.191 0.000 2.144 56 K HA -0.222 4.096 4.320 -0.002 0.000 0.209 56 K C 2.378 179.210 176.600 0.387 0.000 1.047 56 K CA 2.160 58.636 56.287 0.315 0.000 0.927 56 K CB -0.546 32.073 32.500 0.199 0.000 0.716 56 K HN 0.789 nan 8.250 nan 0.000 0.454 57 S N 0.453 116.280 115.700 0.211 0.000 2.474 57 S HA -0.058 4.411 4.470 -0.002 0.000 0.235 57 S C 1.918 176.539 174.600 0.036 0.000 0.997 57 S CA 0.790 59.064 58.200 0.124 0.000 0.949 57 S CB -0.234 62.987 63.200 0.035 0.000 0.766 57 S HN 0.025 nan 8.310 nan 0.000 0.517 58 V N 0.245 120.140 119.914 -0.032 0.000 2.970 58 V HA -0.025 4.093 4.120 -0.002 0.000 0.260 58 V C 1.366 177.343 176.094 -0.196 0.000 1.100 58 V CA 1.151 63.344 62.300 -0.179 0.000 1.122 58 V CB -1.016 30.589 31.823 -0.364 0.000 0.721 58 V HN 0.565 nan 8.190 nan 0.000 0.483 59 Y N -1.763 118.667 120.300 0.216 0.000 2.457 59 Y HA 0.186 4.735 4.550 -0.002 0.000 0.263 59 Y C 1.774 177.885 175.900 0.352 0.000 1.164 59 Y CA -0.490 57.786 58.100 0.293 0.000 1.274 59 Y CB -0.067 38.628 38.460 0.392 0.000 1.097 59 Y HN 0.103 nan 8.280 nan 0.000 0.523 60 L N 0.433 121.764 121.223 0.180 0.000 1.997 60 L HA -0.318 4.021 4.340 -0.002 0.000 0.216 60 L C 2.327 179.209 176.870 0.021 0.000 1.074 60 L CA 1.868 56.620 54.840 -0.147 0.000 0.763 60 L CB -1.120 40.744 42.059 -0.325 0.000 0.890 60 L HN 0.324 nan 8.230 nan 0.000 0.434 61 Q N -0.914 118.883 119.800 -0.006 0.000 2.133 61 Q HA -0.318 4.021 4.340 -0.002 0.000 0.208 61 Q C 2.123 178.094 176.000 -0.048 0.000 0.991 61 Q CA 2.164 57.941 55.803 -0.043 0.000 0.867 61 Q CB -0.170 28.540 28.738 -0.047 0.000 0.911 61 Q HN 0.624 nan 8.270 nan 0.000 0.417 62 E N -0.497 119.724 120.200 0.035 0.000 2.209 62 E HA -0.185 4.164 4.350 -0.002 0.000 0.196 62 E C 0.901 177.260 176.600 -0.401 0.000 0.993 62 E CA 0.957 57.287 56.400 -0.117 0.000 0.819 62 E CB 0.029 29.721 29.700 -0.012 0.000 0.745 62 E HN 0.304 nan 8.360 nan 0.000 0.477 63 F N 0.371 120.335 119.950 0.023 0.000 2.695 63 F HA 0.265 4.791 4.527 -0.002 0.000 0.303 63 F C 0.964 176.636 175.800 -0.213 0.000 1.091 63 F CA -0.141 57.901 58.000 0.069 0.000 1.300 63 F CB 0.434 39.566 39.000 0.218 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 -2.545 174.851 177.300 0.160 0.000 1.208 107 P CA -0.773 62.400 63.100 0.121 0.000 0.777 107 P CB 0.088 31.842 31.700 0.090 0.000 0.875 108 P HA 0.092 nan 4.420 nan 0.000 0.266 108 P C -0.625 176.744 177.300 0.116 0.000 1.195 108 P CA 0.740 63.911 63.100 0.119 0.000 0.768 108 P CB 0.280 32.032 31.700 0.087 0.000 0.838 109 I N 0.876 121.523 120.570 0.128 0.000 2.752 109 I HA 0.406 4.575 4.170 -0.002 0.000 0.295 109 I C 0.045 176.233 176.117 0.119 0.000 1.219 109 I CA -1.498 59.851 61.300 0.081 0.000 1.030 109 I CB 1.438 39.441 38.000 0.005 0.000 1.259 109 I HN 0.295 nan 8.210 nan 0.000 0.423 110 A N 3.332 126.172 122.820 0.033 0.000 2.332 110 A HA 0.631 4.950 4.320 -0.002 0.000 0.258 110 A C 1.327 178.795 177.584 -0.193 0.000 1.087 110 A CA 0.433 52.448 52.037 -0.036 0.000 0.802 110 A CB 0.437 19.386 19.000 -0.085 0.000 1.042 110 A HN 1.026 nan 8.150 nan 0.000 0.489 111 A N -0.027 122.455 122.820 -0.563 0.000 1.986 111 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 111 A C 1.900 179.244 177.584 -0.400 0.000 1.171 111 A CA 2.427 53.945 52.037 -0.864 0.000 0.640 111 A CB -0.341 17.964 19.000 -1.157 0.000 0.811 111 A HN 0.810 nan 8.150 nan 0.000 0.451 112 Q N -0.794 118.815 119.800 -0.319 0.000 2.384 112 Q HA 0.049 4.388 4.340 -0.002 0.000 0.207 112 Q C 0.126 176.047 176.000 -0.131 0.000 0.904 112 Q CA 0.668 56.339 55.803 -0.220 0.000 0.933 112 Q CB 0.430 29.038 28.738 -0.218 0.000 1.077 112 Q HN 0.582 nan 8.270 nan 0.000 0.522 113 D N -0.316 120.014 120.400 -0.115 0.000 2.336 113 D HA 0.086 4.725 4.640 -0.002 0.000 0.228 113 D C -0.359 175.900 176.300 -0.068 0.000 1.120 113 D CA 0.083 54.040 54.000 -0.072 0.000 0.839 113 D CB 0.305 41.075 40.800 -0.050 0.000 0.932 113 D HN 0.250 nan 8.370 nan 0.000 0.509 114 L N 2.836 124.009 121.223 -0.083 0.000 2.331 114 L HA 0.234 4.573 4.340 -0.002 0.000 0.278 114 L C -1.923 174.930 176.870 -0.030 0.000 1.106 114 L CA -1.439 53.342 54.840 -0.099 0.000 0.824 114 L CB 0.831 42.808 42.059 -0.137 0.000 1.142 114 L HN -0.199 nan 8.230 nan 0.000 0.443 115 P HA 0.142 nan 4.420 nan 0.000 0.292 115 P C -0.413 176.980 177.300 0.156 0.000 1.287 115 P CA -0.337 62.805 63.100 0.070 0.000 0.800 115 P CB 0.885 32.619 31.700 0.058 0.000 0.945 116 F N 1.424 121.352 119.950 -0.036 0.000 2.890 116 F HA -0.195 4.330 4.527 -0.002 0.000 0.333 116 F C -0.604 175.166 175.800 -0.050 0.000 1.012 116 F CA 0.159 58.131 58.000 -0.046 0.000 1.090 116 F CB -1.518 37.437 39.000 -0.076 0.000 1.281 116 F HN 0.071 nan 8.300 nan 0.000 0.786 117 V N 5.222 125.085 119.914 -0.085 0.000 2.381 117 V HA 0.025 4.144 4.120 -0.002 0.000 0.257 117 V C 1.709 177.683 176.094 -0.200 0.000 1.057 117 V CA 0.476 62.711 62.300 -0.109 0.000 1.013 117 V CB 0.488 32.276 31.823 -0.058 0.000 1.069 117 V HN 0.533 nan 8.190 nan 0.000 0.484 118 I N 2.755 123.215 120.570 -0.185 0.000 2.353 118 I HA -0.009 4.159 4.170 -0.002 0.000 0.248 118 I C 1.211 177.196 176.117 -0.221 0.000 1.119 118 I CA 1.260 62.444 61.300 -0.194 0.000 1.417 118 I CB 0.058 38.013 38.000 -0.075 0.000 1.078 118 I HN 0.530 nan 8.210 nan 0.000 0.421 119 K N 0.104 120.347 120.400 -0.262 0.000 2.568 119 K HA 0.708 5.027 4.320 -0.002 0.000 0.273 119 K C -1.917 174.442 176.600 -0.403 0.000 0.951 119 K CA -0.549 55.484 56.287 -0.423 0.000 0.854 119 K CB 2.499 34.564 32.500 -0.725 0.000 1.424 119 K HN 0.006 nan 8.250 nan 0.000 0.427 120 A N 1.135 123.723 122.820 -0.387 0.000 2.608 120 A HA 0.860 5.179 4.320 -0.002 0.000 0.292 120 A C -1.152 176.359 177.584 -0.122 0.000 1.066 120 A CA -0.198 51.660 52.037 -0.300 0.000 0.676 120 A CB 1.698 20.485 19.000 -0.355 0.000 1.277 120 A HN 0.995 nan 8.150 nan 0.000 0.413 121 G N -0.763 107.907 108.800 -0.217 0.000 2.361 121 G HA2 0.517 4.476 3.960 -0.002 0.000 0.299 121 G HA3 0.517 4.476 3.960 -0.002 0.000 0.299 121 G C -1.730 173.096 174.900 -0.122 0.000 1.544 121 G CA -0.800 44.333 45.100 0.054 0.000 0.860 121 G HN 0.895 nan 8.290 nan 0.000 0.610 122 Y N 0.027 120.493 120.300 0.278 0.000 2.544 122 Y HA 0.556 5.104 4.550 -0.002 0.000 0.330 122 Y C 1.070 177.075 175.900 0.175 0.000 1.136 122 Y CA 0.290 58.539 58.100 0.249 0.000 1.417 122 Y CB 0.606 39.217 38.460 0.253 0.000 1.229 122 Y HN 0.420 nan 8.280 nan 0.000 0.532 123 L N 2.392 123.801 121.223 0.311 0.000 2.415 123 L HA 0.455 4.794 4.340 -0.002 0.000 0.256 123 L C -0.552 176.479 176.870 0.269 0.000 1.010 123 L CA -1.132 53.839 54.840 0.218 0.000 0.826 123 L CB 2.345 44.455 42.059 0.085 0.000 1.405 123 L HN 0.406 nan 8.230 nan 0.000 0.410 124 E N 1.872 122.191 120.200 0.198 0.000 2.229 124 E HA 0.259 4.608 4.350 -0.002 0.000 0.283 124 E C -0.952 175.861 176.600 0.355 0.000 1.030 124 E CA -0.344 56.196 56.400 0.233 0.000 0.836 124 E CB 1.919 31.642 29.700 0.038 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 0.294 0.000 2.207 125 K HA 0.463 4.782 4.320 -0.002 0.000 0.255 125 K C -0.822 175.743 176.600 -0.058 0.000 0.941 125 K CA -0.662 55.619 56.287 -0.011 0.000 0.825 125 K CB 1.478 33.933 32.500 -0.074 0.000 1.119 125 K HN 0.381 nan 8.250 nan 0.000 0.430 126 R N 2.432 122.709 120.500 -0.373 0.000 2.707 126 R HA 0.329 4.668 4.340 -0.002 0.000 0.272 126 R C -1.258 174.753 176.300 -0.481 0.000 1.011 126 R CA -0.816 55.002 56.100 -0.471 0.000 0.893 126 R CB 1.678 31.415 30.300 -0.938 0.000 1.233 126 R HN 0.625 nan 8.270 nan 0.000 0.464 127 R N 2.079 122.356 120.500 -0.372 0.000 2.349 127 R HA 0.125 4.463 4.340 -0.002 0.000 0.299 127 R C 1.011 177.074 176.300 -0.395 0.000 1.027 127 R CA -0.157 55.659 56.100 -0.473 0.000 0.958 127 R CB 1.303 31.266 30.300 -0.562 0.000 1.047 127 R HN 0.588 nan 8.270 nan 0.000 0.468 128 K N 2.494 122.654 120.400 -0.400 0.000 2.057 128 K HA -0.191 4.127 4.320 -0.002 0.000 0.207 128 K C 1.054 177.537 176.600 -0.194 0.000 1.049 128 K CA 2.122 58.242 56.287 -0.278 0.000 0.931 128 K CB 0.068 32.419 32.500 -0.250 0.000 0.714 128 K HN 0.717 nan 8.250 nan 0.000 0.440 129 D N -0.685 119.561 120.400 -0.257 0.000 2.264 129 D HA -0.205 4.433 4.640 -0.002 0.000 0.208 129 D C 1.391 177.681 176.300 -0.018 0.000 0.966 129 D CA 1.041 54.937 54.000 -0.173 0.000 0.864 129 D CB -0.289 40.349 40.800 -0.270 0.000 0.933 129 D HN 0.359 nan 8.370 nan 0.000 0.499 130 H N 1.135 120.157 119.070 -0.081 0.000 2.415 130 H HA -0.006 4.549 4.556 -0.002 0.000 0.297 130 H C 2.560 177.951 175.328 0.104 0.000 1.048 130 H CA 1.377 57.439 56.048 0.024 0.000 1.365 130 H CB -0.298 29.382 29.762 -0.136 0.000 1.421 130 H HN 0.294 nan 8.280 nan 0.000 0.533 131 S N 0.897 116.635 115.700 0.063 0.000 2.387 131 S HA -0.229 4.240 4.470 -0.002 0.000 0.230 131 S C 2.119 176.733 174.600 0.024 0.000 1.035 131 S CA 1.184 59.364 58.200 -0.035 0.000 1.014 131 S CB -1.025 62.065 63.200 -0.183 0.000 0.836 131 S HN 0.325 nan 8.310 nan 0.000 0.466 132 F N 2.447 122.367 119.950 -0.050 0.000 2.154 132 F HA 0.006 4.532 4.527 -0.002 0.000 0.301 132 F C 1.695 177.478 175.800 -0.028 0.000 1.087 132 F CA 1.301 59.278 58.000 -0.040 0.000 1.274 132 F CB -0.307 38.670 39.000 -0.038 0.000 1.009 132 F HN 0.191 nan 8.300 nan 0.000 0.485 133 L N -0.846 120.326 121.223 -0.085 0.000 2.592 133 L HA 0.271 4.610 4.340 -0.002 0.000 0.227 133 L C 1.750 178.417 176.870 -0.338 0.000 1.127 133 L CA 0.624 55.334 54.840 -0.216 0.000 0.884 133 L CB -0.604 41.496 42.059 0.070 0.000 1.065 133 L HN 0.397 nan 8.230 nan 0.000 0.457 134 G N -0.466 108.174 108.800 -0.267 0.000 2.179 134 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.220 134 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.220 134 G C 0.074 174.793 174.900 -0.301 0.000 0.990 134 G CA -0.630 44.290 45.100 -0.300 0.000 0.646 134 G HN 0.127 nan 8.290 nan 0.000 0.517 135 F N 1.989 121.864 119.950 -0.125 0.000 2.495 135 F HA 0.518 5.044 4.527 -0.002 0.000 0.365 135 F C 1.066 176.770 175.800 -0.161 0.000 1.090 135 F CA 0.066 57.988 58.000 -0.129 0.000 1.235 135 F CB 0.775 39.683 39.000 -0.152 0.000 1.119 135 F HN 0.136 nan 8.300 nan 0.000 0.562 136 E N 2.425 122.640 120.200 0.026 0.000 2.254 136 E HA 0.198 4.547 4.350 -0.002 0.000 0.261 136 E C -0.928 175.655 176.600 -0.028 0.000 1.051 136 E CA -0.936 55.433 56.400 -0.051 0.000 0.902 136 E CB 0.792 30.528 29.700 0.059 0.000 1.168 136 E HN 0.489 nan 8.360 nan 0.000 0.423 137 W N 1.345 122.655 121.300 0.017 0.000 2.480 137 W HA -0.094 4.564 4.660 -0.002 0.000 0.337 137 W C 0.367 176.903 176.519 0.028 0.000 1.201 137 W CA 0.206 57.554 57.345 0.004 0.000 1.309 137 W CB 0.244 29.705 29.460 0.002 0.000 1.168 137 W HN 0.129 nan 8.180 nan 0.000 0.566 138 Q N 2.736 122.703 119.800 0.278 0.000 2.331 138 Q HA 0.232 4.570 4.340 -0.002 0.000 0.272 138 Q C -0.381 175.754 176.000 0.225 0.000 1.062 138 Q CA -1.254 54.673 55.803 0.207 0.000 0.806 138 Q CB 1.891 30.723 28.738 0.156 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 -0.002 0.000 0.281 139 K C -0.121 176.672 176.600 0.322 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 0.148 0.000 0.918 139 K HN 0.350 nan 8.250 nan 0.000 0.476 140 R N 2.397 123.146 120.500 0.416 0.000 2.628 140 R HA 0.167 4.506 4.340 -0.002 0.000 0.288 140 R C -0.817 175.800 176.300 0.529 0.000 0.980 140 R CA -0.832 55.551 56.100 0.471 0.000 0.891 140 R CB 1.119 31.660 30.300 0.401 0.000 1.188 140 R HN 0.546 nan 8.270 nan 0.000 0.450 141 W N 3.901 125.380 121.300 0.299 0.000 2.419 141 W HA 0.260 4.920 4.660 -0.001 0.000 0.312 141 W C -0.690 175.879 176.519 0.083 0.000 1.323 141 W CA -0.138 57.155 57.345 -0.087 0.000 1.293 141 W CB 0.504 29.849 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 -0.562 0.000 2.456 142 C HA 0.922 5.381 4.460 -0.002 0.000 0.325 142 C C 0.158 174.599 174.990 -0.914 0.000 1.217 142 C CA -0.855 57.776 59.018 -0.644 0.000 1.687 142 C CB 0.590 27.994 27.740 -0.561 0.000 2.270 142 C HN 0.749 nan 8.230 nan 0.000 0.499 143 A N 2.303 124.594 122.820 -0.881 0.000 2.402 143 A HA 0.666 4.984 4.320 -0.002 0.000 0.291 143 A C -1.230 176.077 177.584 -0.461 0.000 1.051 143 A CA -0.327 51.316 52.037 -0.657 0.000 0.716 143 A CB 0.736 19.376 19.000 -0.600 0.000 1.223 143 A HN 0.859 nan 8.150 nan 0.000 0.425 144 L N 3.011 124.079 121.223 -0.259 0.000 2.268 144 L HA 0.570 4.908 4.340 -0.002 0.000 0.289 144 L C 0.341 177.193 176.870 -0.031 0.000 1.064 144 L CA 0.354 55.135 54.840 -0.099 0.000 0.824 144 L CB 1.014 43.110 42.059 0.062 0.000 1.202 144 L HN 0.563 nan 8.230 nan 0.000 0.433 145 S N 5.787 121.514 115.700 0.045 0.000 2.474 145 S HA 0.529 4.998 4.470 -0.002 0.000 0.320 145 S C 0.381 175.054 174.600 0.121 0.000 1.067 145 S CA -0.421 57.833 58.200 0.091 0.000 1.127 145 S CB -0.188 63.062 63.200 0.082 0.000 0.971 145 S HN 0.784 nan 8.310 nan 0.000 0.472 146 K N 1.565 122.050 120.400 0.142 0.000 1.751 146 K HA -0.220 4.099 4.320 -0.002 0.000 0.134 146 K C 0.694 177.338 176.600 0.073 0.000 1.167 146 K CA 1.984 58.340 56.287 0.114 0.000 0.330 146 K CB -2.033 30.498 32.500 0.051 0.000 0.663 146 K HN 0.712 nan 8.250 nan 0.000 0.817 147 T N -0.256 114.322 114.554 0.041 0.000 3.206 147 T HA 0.380 4.729 4.350 -0.002 0.000 0.253 147 T C 0.259 174.917 174.700 -0.071 0.000 1.042 147 T CA -0.341 61.767 62.100 0.014 0.000 0.931 147 T CB 0.091 68.969 68.868 0.018 0.000 1.029 147 T HN 0.192 nan 8.240 nan 0.000 0.564 148 V N 1.977 121.831 119.914 -0.100 0.000 2.448 148 V HA 0.516 4.635 4.120 -0.002 0.000 0.295 148 V C -0.862 175.031 176.094 -0.335 0.000 1.025 148 V CA -1.348 60.753 62.300 -0.332 0.000 0.859 148 V CB 1.482 33.079 31.823 -0.377 0.000 0.988 148 V HN 0.472 nan 8.190 nan 0.000 0.431 149 F N 5.761 125.233 119.950 -0.796 0.000 2.391 149 F HA 0.623 5.150 4.527 -0.001 0.000 0.359 149 F C -0.692 174.628 175.800 -0.801 0.000 1.122 149 F CA -0.406 57.139 58.000 -0.759 0.000 1.120 149 F CB 0.449 38.780 39.000 -1.114 0.000 1.142 149 F HN 0.412 nan 8.300 nan 0.000 0.483 150 Y N 5.307 125.152 120.300 -0.759 0.000 2.446 150 Y HA 0.498 5.048 4.550 -0.001 0.000 0.338 150 Y C -0.965 174.624 175.900 -0.517 0.000 1.055 150 Y CA -0.685 57.060 58.100 -0.593 0.000 1.101 150 Y CB 1.550 39.798 38.460 -0.353 0.000 1.221 150 Y HN 0.528 nan 8.280 nan 0.000 0.460 151 Y N -0.327 119.836 120.300 -0.228 0.000 2.492 151 Y HA 0.758 5.307 4.550 -0.002 0.000 0.346 151 Y C -2.034 173.788 175.900 -0.129 0.000 0.997 151 Y CA -2.015 56.041 58.100 -0.074 0.000 1.025 151 Y CB 0.955 39.503 38.460 0.148 0.000 1.263 151 Y HN 0.474 nan 8.280 nan 0.000 0.454 152 Y N 0.478 120.978 120.300 0.333 0.000 2.576 152 Y HA 0.582 5.131 4.550 -0.001 0.000 0.346 152 Y C 1.247 177.354 175.900 0.346 0.000 1.018 152 Y CA -0.729 57.550 58.100 0.299 0.000 1.050 152 Y CB 2.518 41.174 38.460 0.328 0.000 1.280 152 Y HN 0.900 nan 8.280 nan 0.000 0.474 153 G N 0.416 109.466 108.800 0.417 0.000 2.418 153 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.217 153 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.217 153 G C 0.257 175.406 174.900 0.415 0.000 1.158 153 G CA 1.140 46.454 45.100 0.356 0.000 0.771 153 G HN 0.548 nan 8.290 nan 0.000 0.545 154 S N -0.623 115.303 115.700 0.377 0.000 2.667 154 S HA 0.405 4.874 4.470 -0.002 0.000 0.292 154 S C 0.478 175.087 174.600 0.016 0.000 1.126 154 S CA 0.241 58.644 58.200 0.339 0.000 0.881 154 S CB 1.877 65.182 63.200 0.176 0.000 1.132 154 S HN 0.165 nan 8.310 nan 0.000 0.492 155 D N 0.528 120.707 120.400 -0.367 0.000 2.263 155 D HA -0.081 4.558 4.640 -0.002 0.000 0.208 155 D C 1.079 176.897 176.300 -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 -1.353 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 -0.396 0.000 2.404 156 K HA 0.107 4.425 4.320 -0.002 0.000 0.194 156 K C -0.122 176.359 176.600 -0.198 0.000 1.023 156 K CA -0.065 56.061 56.287 -0.269 0.000 1.094 156 K CB 0.084 32.494 32.500 -0.150 0.000 0.841 156 K HN 0.285 nan 8.250 nan 0.000 0.523 157 D N 0.795 121.092 120.400 -0.172 0.000 2.371 157 D HA 0.028 4.667 4.640 -0.002 0.000 0.242 157 D C 1.189 177.458 176.300 -0.052 0.000 1.218 157 D CA 0.005 53.988 54.000 -0.027 0.000 0.945 157 D CB 0.890 41.795 40.800 0.175 0.000 1.137 157 D HN -0.312 nan 8.370 nan 0.000 0.464 158 K N -0.191 120.233 120.400 0.041 0.000 2.361 158 K HA 0.089 4.407 4.320 -0.002 0.000 0.194 158 K C 0.144 176.816 176.600 0.121 0.000 1.032 158 K CA 0.295 56.606 56.287 0.041 0.000 1.048 158 K CB 0.411 32.930 32.500 0.031 0.000 0.842 158 K HN 0.469 nan 8.250 nan 0.000 0.526 159 Q N 0.823 120.763 119.800 0.232 0.000 2.438 159 Q HA 0.054 4.393 4.340 -0.002 0.000 0.272 159 Q C -1.448 174.748 176.000 0.326 0.000 0.994 159 Q CA -0.601 55.351 55.803 0.248 0.000 0.887 159 Q CB 1.414 30.235 28.738 0.137 0.000 1.432 159 Q HN 0.012 nan 8.270 nan 0.000 0.392 160 Q N 3.453 123.298 119.800 0.074 0.000 2.314 160 Q HA 0.154 4.493 4.340 -0.002 0.000 0.258 160 Q C -0.239 175.644 176.000 -0.194 0.000 0.954 160 Q CA 0.029 55.545 55.803 -0.477 0.000 0.890 160 Q CB 1.249 29.564 28.738 -0.705 0.000 1.210 160 Q HN 0.712 nan 8.270 nan 0.000 0.410 161 K N 1.100 121.403 120.400 -0.163 0.000 2.211 161 K HA -0.047 4.272 4.320 -0.002 0.000 0.204 161 K C 0.661 177.214 176.600 -0.077 0.000 1.047 161 K CA 1.409 57.693 56.287 -0.005 0.000 0.935 161 K CB 0.024 32.637 32.500 0.188 0.000 0.728 161 K HN 0.885 nan 8.250 nan 0.000 0.452 162 G N 0.304 108.798 108.800 -0.511 0.000 2.321 162 G HA2 0.227 4.186 3.960 -0.002 0.000 0.296 162 G HA3 0.227 4.186 3.960 -0.002 0.000 0.296 162 G C -1.916 172.325 174.900 -1.100 0.000 1.287 162 G CA -0.585 44.177 45.100 -0.564 0.000 0.846 162 G HN 0.040 nan 8.290 nan 0.000 0.508 163 E N -1.524 118.301 120.200 -0.624 0.000 2.398 163 E HA 0.565 4.914 4.350 -0.002 0.000 0.280 163 E C -2.060 174.346 176.600 -0.323 0.000 1.122 163 E CA -0.871 55.126 56.400 -0.672 0.000 0.873 163 E CB 1.307 30.297 29.700 -1.185 0.000 1.294 163 E HN 1.586 nan 8.360 nan 0.000 0.435 164 F N -0.606 119.076 119.950 -0.447 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 -0.481 0.000 1.108 164 F CA -0.772 57.013 58.000 -0.359 0.000 0.971 164 F CB 1.366 40.287 39.000 -0.132 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 -0.341 0.000 2.366 165 A HA 0.551 4.870 4.320 -0.002 0.000 0.272 165 A C 0.834 178.220 177.584 -0.329 0.000 1.135 165 A CA -0.377 51.494 52.037 -0.277 0.000 0.804 165 A CB -0.023 18.979 19.000 0.003 0.000 1.064 165 A HN 1.170 nan 8.150 nan 0.000 0.499 166 I N -0.398 119.948 120.570 -0.374 0.000 3.793 166 I HA 0.153 4.322 4.170 -0.002 0.000 0.315 166 I C 0.351 176.352 176.117 -0.193 0.000 1.275 166 I CA -0.203 60.746 61.300 -0.585 0.000 1.214 166 I CB -0.349 37.513 38.000 -0.230 0.000 1.018 166 I HN 0.542 nan 8.210 nan 0.000 0.439 167 D N 2.380 122.761 120.400 -0.032 0.000 2.487 167 D HA 0.260 4.899 4.640 -0.002 0.000 0.243 167 D C 1.464 177.917 176.300 0.254 0.000 1.154 167 D CA 1.778 55.842 54.000 0.107 0.000 0.876 167 D CB 0.469 41.327 40.800 0.097 0.000 1.161 167 D HN 0.537 nan 8.370 nan 0.000 0.478 168 G N 2.200 111.137 108.800 0.228 0.000 2.143 168 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.248 168 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.248 168 G C -0.108 174.973 174.900 0.303 0.000 0.991 168 G CA 0.227 45.464 45.100 0.228 0.000 0.689 168 G HN 0.452 nan 8.290 nan 0.000 0.522 169 Y N 0.846 121.194 120.300 0.080 0.000 2.392 169 Y HA 0.604 5.153 4.550 -0.002 0.000 0.323 169 Y C 0.846 176.789 175.900 0.072 0.000 1.291 169 Y CA -1.274 56.875 58.100 0.083 0.000 1.345 169 Y CB 0.851 39.387 38.460 0.126 0.000 1.320 169 Y HN 0.112 nan 8.280 nan 0.000 0.518 170 D N -0.275 120.231 120.400 0.177 0.000 2.414 170 D HA 0.540 5.179 4.640 -0.002 0.000 0.241 170 D C -1.326 175.079 176.300 0.174 0.000 1.008 170 D CA -0.403 53.682 54.000 0.142 0.000 1.001 170 D CB 2.697 43.540 40.800 0.071 0.000 1.277 170 D HN 0.285 nan 8.370 nan 0.000 0.538 171 V N 0.450 120.459 119.914 0.158 0.000 2.932 171 V HA 0.714 4.833 4.120 -0.002 0.000 0.307 171 V C -1.714 174.476 176.094 0.160 0.000 1.147 171 V CA -0.535 61.880 62.300 0.192 0.000 0.951 171 V CB 2.318 34.262 31.823 0.203 0.000 1.031 171 V HN 0.789 nan 8.190 nan 0.000 0.426 172 R N 5.740 126.358 120.500 0.195 0.000 2.664 172 R HA 0.524 4.863 4.340 -0.002 0.000 0.266 172 R C -1.641 174.786 176.300 0.212 0.000 1.046 172 R CA -0.968 55.228 56.100 0.161 0.000 0.885 172 R CB 1.517 31.889 30.300 0.120 0.000 1.254 172 R HN 0.567 nan 8.270 nan 0.000 0.465 173 M N 1.945 121.645 119.600 0.166 0.000 2.243 173 M HA 0.231 4.710 4.480 -0.002 0.000 0.341 173 M C -0.275 176.120 176.300 0.160 0.000 1.130 173 M CA 0.100 55.513 55.300 0.188 0.000 1.162 173 M CB 0.258 32.936 32.600 0.130 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 -0.002 0.000 0.268 174 N C -0.592 174.988 175.510 0.116 0.000 1.222 174 N CA -0.257 52.868 53.050 0.124 0.000 0.805 174 N CB 0.430 38.986 38.487 0.116 0.000 1.399 174 N HN 0.560 nan 8.380 nan 0.000 0.547 175 N N 0.643 119.398 118.700 0.093 0.000 2.370 175 N HA -0.039 4.700 4.740 -0.002 0.000 0.198 175 N C 0.597 176.149 175.510 0.070 0.000 1.156 175 N CA 0.164 53.262 53.050 0.080 0.000 0.839 175 N CB -0.070 38.457 38.487 0.066 0.000 0.989 175 N HN 0.382 nan 8.380 nan 0.000 0.468 176 T N -2.372 112.225 114.554 0.072 0.000 3.287 176 T HA 0.309 4.657 4.350 -0.002 0.000 0.253 176 T C 0.694 175.443 174.700 0.081 0.000 0.975 176 T CA -0.390 61.749 62.100 0.065 0.000 0.912 176 T CB -0.641 68.257 68.868 0.050 0.000 1.071 176 T HN 0.205 nan 8.240 nan 0.000 0.578 177 L N -0.756 120.535 121.223 0.113 0.000 2.781 177 L HA 0.479 4.817 4.340 -0.002 0.000 0.245 177 L C 0.829 177.829 176.870 0.217 0.000 1.118 177 L CA -0.412 54.527 54.840 0.165 0.000 0.918 177 L CB 0.347 42.545 42.059 0.231 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 4.620 4.340 -0.002 0.000 0.297 178 R C -0.371 175.973 176.300 0.073 0.000 0.969 178 R CA -0.648 55.528 56.100 0.127 0.000 0.879 178 R CB 2.315 32.641 30.300 0.044 0.000 1.178 178 R HN -0.132 nan 8.270 nan 0.000 0.445 179 K N 3.533 123.976 120.400 0.073 0.000 2.155 179 K HA 0.078 4.397 4.320 -0.002 0.000 0.240 179 K C -0.991 175.628 176.600 0.032 0.000 1.193 179 K CA 0.350 56.665 56.287 0.047 0.000 1.104 179 K CB 0.079 32.606 32.500 0.045 0.000 1.558 179 K HN 0.521 nan 8.250 nan 0.000 0.313 180 D N 0.608 121.020 120.400 0.019 0.000 2.677 180 D HA 0.150 4.789 4.640 -0.002 0.000 0.298 180 D C 0.404 176.703 176.300 -0.000 0.000 1.250 180 D CA -0.623 53.378 54.000 0.002 0.000 0.888 180 D CB 1.629 42.414 40.800 -0.026 0.000 1.397 180 D HN 0.415 nan 8.370 nan 0.000 0.461 181 G N -0.087 108.709 108.800 -0.007 0.000 2.985 181 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.209 181 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.209 181 G C 0.926 175.820 174.900 -0.010 0.000 1.165 181 G CA 0.399 45.497 45.100 -0.003 0.000 0.776 181 G HN 0.104 nan 8.290 nan 0.000 0.541 182 K N 0.608 120.989 120.400 -0.031 0.000 2.504 182 K HA 0.144 4.463 4.320 -0.002 0.000 0.199 182 K C 2.062 178.638 176.600 -0.039 0.000 1.028 182 K CA 0.164 56.420 56.287 -0.051 0.000 1.164 182 K CB 0.442 32.870 32.500 -0.120 0.000 0.877 182 K HN 0.511 nan 8.250 nan 0.000 0.508 183 K N -0.162 120.234 120.400 -0.007 0.000 2.167 183 K HA -0.077 4.242 4.320 -0.002 0.000 0.203 183 K C 0.376 176.998 176.600 0.037 0.000 1.052 183 K CA 1.593 57.889 56.287 0.015 0.000 0.956 183 K CB 0.068 32.585 32.500 0.029 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 0.038 0.000 2.371 184 D HA -0.079 4.560 4.640 -0.002 0.000 0.221 184 D C 0.708 177.053 176.300 0.075 0.000 0.986 184 D CA 0.472 54.505 54.000 0.053 0.000 0.899 184 D CB -0.108 40.718 40.800 0.043 0.000 0.902 184 D HN 0.479 nan 8.370 nan 0.000 0.530 185 C N -0.343 118.999 119.300 0.070 0.000 2.513 185 C HA 0.665 5.124 4.460 -0.002 0.000 0.281 185 C C 0.171 175.239 174.990 0.131 0.000 1.501 185 C CA -1.704 57.378 59.018 0.105 0.000 1.749 185 C CB -1.725 26.068 27.740 0.088 0.000 2.955 185 C HN 0.219 nan 8.230 nan 0.000 0.532 186 C N 1.423 120.814 119.300 0.151 0.000 2.486 186 C HA 0.989 5.448 4.460 -0.002 0.000 0.348 186 C C -0.256 174.949 174.990 0.358 0.000 1.203 186 C CA -0.331 58.794 59.018 0.177 0.000 1.911 186 C CB 1.070 28.877 27.740 0.112 0.000 2.340 186 C HN 0.770 nan 8.230 nan 0.000 0.511 187 F N -0.776 119.285 119.950 0.185 0.000 2.745 187 F HA 0.795 5.321 4.527 -0.002 0.000 0.316 187 F C -1.005 174.934 175.800 0.232 0.000 1.155 187 F CA -0.954 57.155 58.000 0.181 0.000 0.937 187 F CB 1.002 40.101 39.000 0.165 0.000 1.361 187 F HN 0.465 nan 8.300 nan 0.000 0.472 188 E N 1.084 121.474 120.200 0.318 0.000 2.343 188 E HA 0.646 4.994 4.350 -0.002 0.000 0.270 188 E C -1.494 175.291 176.600 0.309 0.000 0.895 188 E CA -0.938 55.587 56.400 0.207 0.000 0.767 188 E CB 3.372 33.129 29.700 0.096 0.000 1.248 188 E HN 0.552 nan 8.360 nan 0.000 0.440 189 I N 1.595 122.334 120.570 0.281 0.000 2.406 189 I HA 0.334 4.503 4.170 -0.002 0.000 0.290 189 I C -0.831 175.386 176.117 0.166 0.000 0.999 189 I CA -0.788 60.683 61.300 0.285 0.000 1.124 189 I CB 1.317 39.517 38.000 0.335 0.000 1.289 189 I HN 0.443 nan 8.210 nan 0.000 0.441 190 C N 5.854 125.199 119.300 0.075 0.000 2.301 190 C HA 0.728 5.186 4.460 -0.002 0.000 0.323 190 C C 0.848 175.567 174.990 -0.451 0.000 1.265 190 C CA -0.647 58.294 59.018 -0.128 0.000 1.503 190 C CB 0.424 28.118 27.740 -0.076 0.000 2.195 190 C HN 0.829 nan 8.230 nan 0.000 0.477 191 A N 5.196 127.597 122.820 -0.698 0.000 2.351 191 A HA 0.557 4.876 4.320 -0.002 0.000 0.257 191 A C -1.314 175.918 177.584 -0.587 0.000 1.087 191 A CA -0.841 50.483 52.037 -1.188 0.000 0.798 191 A CB 0.096 18.554 19.000 -0.904 0.000 1.033 191 A HN 0.642 nan 8.150 nan 0.000 0.488 192 P HA -0.200 nan 4.420 nan 0.000 0.216 192 P C 0.657 177.864 177.300 -0.155 0.000 1.153 192 P CA 1.864 64.844 63.100 -0.200 0.000 0.858 192 P CB -0.081 31.566 31.700 -0.087 0.000 0.789 193 D N -1.645 118.665 120.400 -0.151 0.000 2.392 193 D HA -0.125 4.514 4.640 -0.002 0.000 0.228 193 D C 0.655 176.863 176.300 -0.154 0.000 1.003 193 D CA 0.606 54.534 54.000 -0.119 0.000 0.917 193 D CB -0.434 40.318 40.800 -0.081 0.000 0.890 193 D HN -0.086 nan 8.370 nan 0.000 0.532 194 K N -1.807 118.473 120.400 -0.200 0.000 3.533 194 K HA -0.196 4.123 4.320 -0.002 0.000 0.289 194 K C 0.040 176.489 176.600 -0.251 0.000 1.317 194 K CA 0.755 56.921 56.287 -0.201 0.000 0.967 194 K CB -1.837 30.571 32.500 -0.154 0.000 1.323 194 K HN 0.448 nan 8.250 nan 0.000 0.477 195 R N 1.047 121.367 120.500 -0.299 0.000 2.537 195 R HA 0.384 4.722 4.340 -0.002 0.000 0.280 195 R C -0.404 175.611 176.300 -0.475 0.000 1.058 195 R CA 0.220 56.069 56.100 -0.418 0.000 1.057 195 R CB 0.341 30.364 30.300 -0.462 0.000 0.973 195 R HN 0.204 nan 8.270 nan 0.000 0.438 196 I N 4.804 125.048 120.570 -0.543 0.000 2.499 196 I HA 0.220 4.389 4.170 -0.002 0.000 0.288 196 I C -1.233 174.552 176.117 -0.554 0.000 1.048 196 I CA -0.886 60.161 61.300 -0.421 0.000 1.062 196 I CB 1.752 39.591 38.000 -0.269 0.000 1.238 196 I HN 0.589 nan 8.210 nan 0.000 0.426 197 Y N 4.858 124.957 120.300 -0.336 0.000 2.342 197 Y HA 0.418 4.967 4.550 -0.002 0.000 0.338 197 Y C -0.009 175.569 175.900 -0.537 0.000 0.965 197 Y CA -0.602 57.203 58.100 -0.491 0.000 1.159 197 Y CB 1.274 39.475 38.460 -0.430 0.000 1.157 197 Y HN 0.420 nan 8.280 nan 0.000 0.486 198 Q N 3.573 123.034 119.800 -0.564 0.000 2.274 198 Q HA 0.616 4.955 4.340 -0.002 0.000 0.260 198 Q C -1.486 174.142 176.000 -0.619 0.000 0.974 198 Q CA -0.765 54.795 55.803 -0.406 0.000 0.876 198 Q CB 2.292 30.862 28.738 -0.281 0.000 1.297 198 Q HN 0.557 nan 8.270 nan 0.000 0.446 199 F N -0.103 119.738 119.950 -0.182 0.000 2.576 199 F HA 0.423 4.949 4.527 -0.002 0.000 0.313 199 F C -0.020 175.632 175.800 -0.248 0.000 1.078 199 F CA -0.761 57.078 58.000 -0.268 0.000 0.921 199 F CB 2.509 40.894 39.000 -1.024 0.000 1.232 199 F HN 0.280 nan 8.300 nan 0.000 0.459 200 T N 2.086 116.578 114.554 -0.104 0.000 2.797 200 T HA 0.733 5.082 4.350 -0.002 0.000 0.279 200 T C -0.241 174.449 174.700 -0.018 0.000 0.991 200 T CA -0.528 61.433 62.100 -0.232 0.000 0.979 200 T CB 1.410 69.883 68.868 -0.658 0.000 0.943 200 T HN 0.709 nan 8.240 nan 0.000 0.444 201 A N 1.850 124.727 122.820 0.096 0.000 2.261 201 A HA 0.840 5.159 4.320 -0.002 0.000 0.323 201 A C 1.425 179.078 177.584 0.116 0.000 1.107 201 A CA -0.317 51.826 52.037 0.176 0.000 0.883 201 A CB 0.244 19.430 19.000 0.310 0.000 1.251 201 A HN 0.917 nan 8.150 nan 0.000 0.502 202 A N -0.412 122.496 122.820 0.147 0.000 2.167 202 A HA 0.440 4.759 4.320 -0.002 0.000 0.214 202 A C 0.901 178.539 177.584 0.089 0.000 1.151 202 A CA 1.355 53.458 52.037 0.109 0.000 0.735 202 A CB -0.703 18.378 19.000 0.136 0.000 0.802 202 A HN 1.893 nan 8.150 nan 0.000 0.467 203 S N -3.934 111.828 115.700 0.103 0.000 2.611 203 S HA 0.481 4.950 4.470 -0.002 0.000 0.268 203 S C -2.891 171.764 174.600 0.093 0.000 1.156 203 S CA -0.763 57.483 58.200 0.078 0.000 0.817 203 S CB 0.973 64.213 63.200 0.068 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 1.255 178.601 177.300 0.078 0.000 1.148 204 P CA 1.155 64.303 63.100 0.079 0.000 0.803 204 P CB 0.072 31.807 31.700 0.057 0.000 0.782 205 K N -0.010 120.429 120.400 0.064 0.000 2.057 205 K HA -0.170 4.149 4.320 -0.002 0.000 0.206 205 K C 1.941 178.578 176.600 0.063 0.000 1.050 205 K CA 1.604 57.919 56.287 0.048 0.000 0.935 205 K CB -0.649 31.871 32.500 0.034 0.000 0.715 205 K HN -0.140 nan 8.250 nan 0.000 0.439 206 D N 0.166 120.629 120.400 0.105 0.000 2.117 206 D HA -0.099 4.540 4.640 -0.002 0.000 0.197 206 D C 1.702 178.164 176.300 0.270 0.000 0.987 206 D CA 1.461 55.565 54.000 0.172 0.000 0.829 206 D CB -0.181 40.746 40.800 0.211 0.000 0.961 206 D HN 0.325 nan 8.370 nan 0.000 0.460 207 A N 0.502 123.466 122.820 0.240 0.000 1.851 207 A HA -0.231 4.088 4.320 -0.002 0.000 0.216 207 A C 2.218 179.807 177.584 0.010 0.000 1.195 207 A CA 2.048 54.215 52.037 0.216 0.000 0.622 207 A CB -0.957 18.211 19.000 0.280 0.000 0.831 207 A HN 0.314 nan 8.150 nan 0.000 0.444 208 E N -0.687 119.535 120.200 0.036 0.000 2.160 208 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 208 E C 2.009 178.587 176.600 -0.037 0.000 0.991 208 E CA 1.442 57.839 56.400 -0.004 0.000 0.810 208 E CB -0.105 29.605 29.700 0.016 0.000 0.742 208 E HN 0.755 nan 8.360 nan 0.000 0.466 209 E N -0.716 119.463 120.200 -0.035 0.000 2.077 209 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 209 E C 1.544 178.042 176.600 -0.170 0.000 0.989 209 E CA 1.194 57.529 56.400 -0.109 0.000 0.800 209 E CB -0.106 29.505 29.700 -0.148 0.000 0.746 209 E HN 0.350 nan 8.360 nan 0.000 0.452 210 W N -0.038 121.116 121.300 -0.242 0.000 2.358 210 W HA -0.195 4.463 4.660 -0.002 0.000 0.303 210 W C 2.185 178.482 176.519 -0.370 0.000 1.208 210 W CA 0.729 57.870 57.345 -0.341 0.000 1.274 210 W CB -0.609 28.531 29.460 -0.534 0.000 1.138 210 W HN -0.050 nan 8.180 nan 0.000 0.515 211 V N 0.061 119.847 119.914 -0.213 0.000 2.261 211 V HA -0.353 3.766 4.120 -0.002 0.000 0.246 211 V C 2.122 178.213 176.094 -0.005 0.000 1.047 211 V CA 2.155 64.386 62.300 -0.115 0.000 1.015 211 V CB -1.179 30.580 31.823 -0.107 0.000 0.642 211 V HN 0.212 nan 8.190 nan 0.000 0.446 212 Q N -0.511 119.281 119.800 -0.014 0.000 2.045 212 Q HA -0.325 4.014 4.340 -0.002 0.000 0.206 212 Q C 2.400 178.439 176.000 0.064 0.000 0.991 212 Q CA 2.350 58.166 55.803 0.022 0.000 0.851 212 Q CB -0.280 28.454 28.738 -0.006 0.000 0.911 212 Q HN 0.602 nan 8.270 nan 0.000 0.418 213 Q N 0.541 120.344 119.800 0.005 0.000 2.084 213 Q HA -0.134 4.204 4.340 -0.002 0.000 0.202 213 Q C 1.766 177.849 176.000 0.139 0.000 0.978 213 Q CA 1.514 57.331 55.803 0.023 0.000 0.844 213 Q CB -0.183 28.477 28.738 -0.130 0.000 0.898 213 Q HN 0.406 nan 8.270 nan 0.000 0.426 214 L N -0.279 121.024 121.223 0.134 0.000 2.072 214 L HA -0.116 4.223 4.340 -0.002 0.000 0.205 214 L C 2.444 179.411 176.870 0.162 0.000 1.079 214 L CA 1.246 56.193 54.840 0.178 0.000 0.752 214 L CB -0.353 41.823 42.059 0.195 0.000 0.906 214 L HN 0.149 nan 8.230 nan 0.000 0.436 215 K N -0.468 120.015 120.400 0.138 0.000 2.097 215 K HA -0.219 4.100 4.320 -0.002 0.000 0.206 215 K C 2.087 178.752 176.600 0.107 0.000 1.049 215 K CA 1.590 57.945 56.287 0.114 0.000 0.933 215 K CB -0.245 32.313 32.500 0.096 0.000 0.717 215 K HN 0.091 nan 8.250 nan 0.000 0.442 216 F N 1.887 121.862 119.950 0.041 0.000 2.069 216 F HA -0.278 4.248 4.527 -0.002 0.000 0.298 216 F C 1.853 177.695 175.800 0.070 0.000 1.113 216 F CA 1.395 59.419 58.000 0.039 0.000 1.214 216 F CB -0.064 38.946 39.000 0.017 0.000 0.978 216 F HN -0.096 nan 8.300 nan 0.000 0.474 217 I N 0.605 121.257 120.570 0.137 0.000 2.252 217 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 217 I C 2.291 178.415 176.117 0.012 0.000 1.102 217 I CA 1.297 62.657 61.300 0.099 0.000 1.385 217 I CB -1.591 36.549 38.000 0.233 0.000 1.064 217 I HN 0.238 nan 8.210 nan 0.000 0.414 218 L N -0.322 120.926 121.223 0.042 0.000 2.622 218 L HA -0.131 4.208 4.340 -0.002 0.000 0.233 218 L C 2.030 178.898 176.870 -0.003 0.000 1.156 218 L CA 0.692 55.560 54.840 0.048 0.000 0.866 218 L CB -0.335 41.778 42.059 0.090 0.000 0.980 218 L HN 0.388 nan 8.230 nan 0.000 0.448 219 Q N -1.978 117.769 119.800 -0.090 0.000 2.563 219 Q HA 0.103 4.442 4.340 -0.002 0.000 0.236 219 Q C 0.072 175.956 176.000 -0.193 0.000 0.792 219 Q CA -0.041 55.694 55.803 -0.114 0.000 0.960 219 Q CB 1.028 29.712 28.738 -0.090 0.000 1.304 219 Q HN 0.099 nan 8.270 nan 0.000 0.566 220 D N 0.788 120.948 120.400 -0.400 0.000 2.551 220 D HA 0.276 4.915 4.640 -0.002 0.000 0.294 220 D C -0.027 176.057 176.300 -0.361 0.000 1.201 220 D CA 0.110 53.877 54.000 -0.389 0.000 0.941 220 D CB 0.824 41.389 40.800 -0.393 0.000 0.995 220 D HN 0.135 nan 8.370 nan 0.000 0.502 221 L N -0.134 120.996 121.223 -0.156 0.000 2.691 221 L HA 0.337 4.676 4.340 -0.002 0.000 0.185 221 L C 1.138 177.998 176.870 -0.017 0.000 1.081 221 L CA 0.704 55.535 54.840 -0.016 0.000 0.865 221 L CB -0.102 41.978 42.059 0.035 0.000 1.370 221 L HN 0.479 nan 8.230 nan 0.000 0.488 222 G N 0.000 108.784 108.800 -0.026 0.000 5.446 222 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 222 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 222 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 222 G HN 0.000 nan 8.290 nan 0.000 0.925