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 2uun_1_M DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAAAGLSA ATALTSAADA DATA SEQUENCE LISGAAQAVY NSFPYTTCMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEVNR TFELSPSWYI EALKYIKANH GLAGDAAAEA DATA SEQUENCE NSYLDYAINA LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.242 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.115 0.000 1.302 2 K N 2.575 122.929 120.400 -0.076 0.000 3.538 2 K HA -0.127 4.193 4.320 0.000 0.000 0.251 2 K C -0.490 176.063 176.600 -0.079 0.000 1.061 2 K CA 1.589 57.835 56.287 -0.068 0.000 1.095 2 K CB -0.392 32.075 32.500 -0.055 0.000 1.448 2 K HN 0.569 nan 8.250 nan 0.000 0.483 3 T N 1.376 115.884 114.554 -0.076 0.000 2.903 3 T HA 0.428 4.778 4.350 0.000 0.000 0.299 3 T C -2.057 172.594 174.700 -0.082 0.000 1.093 3 T CA -1.970 60.082 62.100 -0.079 0.000 1.002 3 T CB 1.920 70.734 68.868 -0.090 0.000 1.127 3 T HN 0.042 nan 8.240 nan 0.000 0.488 4 P HA -0.120 nan 4.420 nan 0.000 0.217 4 P C 1.757 178.987 177.300 -0.116 0.000 1.162 4 P CA 1.181 64.217 63.100 -0.105 0.000 0.901 4 P CB -0.026 31.590 31.700 -0.140 0.000 0.793 5 L N -1.279 119.859 121.223 -0.142 0.000 1.994 5 L HA -0.155 4.185 4.340 0.000 0.000 0.208 5 L C 2.638 179.461 176.870 -0.079 0.000 1.071 5 L CA 2.532 57.299 54.840 -0.121 0.000 0.745 5 L CB -1.836 40.148 42.059 -0.125 0.000 0.892 5 L HN 0.177 nan 8.230 nan 0.000 0.431 6 T N -4.201 110.309 114.554 -0.073 0.000 2.857 6 T HA -0.166 4.184 4.350 0.000 0.000 0.266 6 T C 1.499 176.166 174.700 -0.056 0.000 1.048 6 T CA 1.198 63.262 62.100 -0.059 0.000 1.139 6 T CB -0.280 68.553 68.868 -0.059 0.000 0.874 6 T HN 0.136 nan 8.240 nan 0.000 0.455 7 D N 1.978 122.343 120.400 -0.058 0.000 2.106 7 D HA -0.024 4.616 4.640 0.000 0.000 0.191 7 D C 2.406 178.679 176.300 -0.046 0.000 0.997 7 D CA 1.661 55.631 54.000 -0.049 0.000 0.834 7 D CB -0.627 40.144 40.800 -0.049 0.000 0.956 7 D HN 0.522 nan 8.370 nan 0.000 0.448 8 A N -0.113 122.676 122.820 -0.052 0.000 1.859 8 A HA -0.197 4.123 4.320 0.000 0.000 0.217 8 A C 2.551 180.110 177.584 -0.042 0.000 1.198 8 A CA 1.996 54.004 52.037 -0.047 0.000 0.629 8 A CB -1.096 17.869 19.000 -0.057 0.000 0.830 8 A HN 0.185 nan 8.150 nan 0.000 0.446 9 V N -0.457 119.430 119.914 -0.045 0.000 2.252 9 V HA -0.285 3.835 4.120 0.000 0.000 0.249 9 V C 2.801 178.868 176.094 -0.046 0.000 1.056 9 V CA 2.475 64.748 62.300 -0.045 0.000 1.022 9 V CB -1.016 30.781 31.823 -0.045 0.000 0.641 9 V HN 0.617 nan 8.190 nan 0.000 0.445 10 S N -0.357 115.317 115.700 -0.043 0.000 2.368 10 S HA -0.266 4.204 4.470 0.000 0.000 0.226 10 S C 2.082 176.660 174.600 -0.036 0.000 1.044 10 S CA 2.417 60.593 58.200 -0.040 0.000 1.062 10 S CB -0.458 62.719 63.200 -0.038 0.000 0.931 10 S HN 0.823 nan 8.310 nan 0.000 0.440 11 T N 1.921 116.456 114.554 -0.032 0.000 2.708 11 T HA -0.005 4.345 4.350 0.000 0.000 0.266 11 T C 2.050 176.735 174.700 -0.026 0.000 1.037 11 T CA 1.211 63.295 62.100 -0.026 0.000 1.146 11 T CB -0.736 68.119 68.868 -0.021 0.000 0.865 11 T HN 0.463 nan 8.240 nan 0.000 0.435 12 A N 2.073 124.875 122.820 -0.030 0.000 1.892 12 A HA -0.225 4.095 4.320 0.000 0.000 0.218 12 A C 2.192 179.747 177.584 -0.047 0.000 1.188 12 A CA 2.157 54.175 52.037 -0.031 0.000 0.631 12 A CB -1.024 17.956 19.000 -0.033 0.000 0.822 12 A HN 0.464 nan 8.150 nan 0.000 0.447 13 D N -0.222 120.143 120.400 -0.057 0.000 2.117 13 D HA -0.145 4.495 4.640 0.000 0.000 0.197 13 D C 2.345 178.615 176.300 -0.049 0.000 0.987 13 D CA 2.004 55.964 54.000 -0.066 0.000 0.829 13 D CB -0.146 40.616 40.800 -0.064 0.000 0.961 13 D HN 0.491 nan 8.370 nan 0.000 0.460 14 S N -0.859 114.818 115.700 -0.038 0.000 2.447 14 S HA -0.140 4.330 4.470 0.000 0.000 0.233 14 S C 1.567 176.153 174.600 -0.023 0.000 1.006 14 S CA 0.646 58.829 58.200 -0.029 0.000 0.957 14 S CB -0.339 62.846 63.200 -0.024 0.000 0.773 14 S HN 0.328 nan 8.310 nan 0.000 0.507 15 Q N 0.601 120.388 119.800 -0.022 0.000 2.280 15 Q HA 0.407 4.747 4.340 0.000 0.000 0.201 15 Q C 1.047 177.038 176.000 -0.014 0.000 0.890 15 Q CA 0.174 55.969 55.803 -0.013 0.000 0.947 15 Q CB 0.231 28.966 28.738 -0.005 0.000 1.081 15 Q HN 0.654 nan 8.270 nan 0.000 0.502 16 G N 2.415 111.196 108.800 -0.031 0.000 2.283 16 G HA2 -0.344 3.616 3.960 0.000 0.000 0.280 16 G HA3 -0.344 3.616 3.960 0.000 0.000 0.280 16 G C -0.249 174.629 174.900 -0.037 0.000 1.029 16 G CA 0.555 45.629 45.100 -0.043 0.000 0.840 16 G HN 0.403 nan 8.290 nan 0.000 0.505 17 R N -1.385 119.096 120.500 -0.032 0.000 2.740 17 R HA 0.733 5.073 4.340 0.000 0.000 0.282 17 R C -0.112 176.180 176.300 -0.012 0.000 0.969 17 R CA -1.276 54.839 56.100 0.025 0.000 0.918 17 R CB 1.233 31.573 30.300 0.067 0.000 1.175 17 R HN -0.026 nan 8.270 nan 0.000 0.464 18 F N 1.356 121.299 119.950 -0.012 0.000 2.626 18 F HA 0.011 4.538 4.527 -0.000 0.000 0.354 18 F C 0.991 176.781 175.800 -0.017 0.000 1.168 18 F CA 0.108 58.100 58.000 -0.014 0.000 1.368 18 F CB 0.321 39.314 39.000 -0.012 0.000 1.092 18 F HN 0.235 nan 8.300 nan 0.000 0.612 19 L N 2.617 123.947 121.223 0.179 0.000 2.455 19 L HA 0.165 4.505 4.340 0.000 0.000 0.272 19 L C 0.540 177.455 176.870 0.076 0.000 1.174 19 L CA -0.157 54.731 54.840 0.081 0.000 0.869 19 L CB 0.345 42.432 42.059 0.046 0.000 1.130 19 L HN 0.773 nan 8.230 nan 0.000 0.474 20 S N 0.523 116.246 115.700 0.038 0.000 2.748 20 S HA 0.252 4.722 4.470 0.000 0.000 0.299 20 S C 1.205 175.802 174.600 -0.006 0.000 1.119 20 S CA -0.055 58.158 58.200 0.023 0.000 0.997 20 S CB 1.395 64.609 63.200 0.024 0.000 1.223 20 S HN 0.673 nan 8.310 nan 0.000 0.541 21 S N 0.219 115.915 115.700 -0.007 0.000 2.400 21 S HA -0.141 4.329 4.470 0.000 0.000 0.232 21 S C 1.694 176.279 174.600 -0.025 0.000 1.025 21 S CA 1.928 60.117 58.200 -0.019 0.000 0.993 21 S CB -1.789 61.416 63.200 0.008 0.000 0.808 21 S HN 0.780 nan 8.310 nan 0.000 0.478 22 T N 2.254 116.802 114.554 -0.011 0.000 2.635 22 T HA -0.128 4.222 4.350 0.000 0.000 0.267 22 T C 1.676 176.357 174.700 -0.032 0.000 1.040 22 T CA 2.073 64.167 62.100 -0.010 0.000 1.156 22 T CB -0.543 68.323 68.868 -0.004 0.000 0.863 22 T HN 0.602 nan 8.240 nan 0.000 0.430 23 E N 0.321 120.496 120.200 -0.041 0.000 2.208 23 E HA 0.047 4.397 4.350 0.000 0.000 0.193 23 E C 2.136 178.673 176.600 -0.104 0.000 0.988 23 E CA 0.325 56.690 56.400 -0.057 0.000 0.828 23 E CB -0.162 29.514 29.700 -0.040 0.000 0.763 23 E HN 0.392 nan 8.360 nan 0.000 0.478 24 I N 0.738 121.222 120.570 -0.143 0.000 2.252 24 I HA -0.241 3.929 4.170 0.000 0.000 0.245 24 I C 2.084 177.935 176.117 -0.444 0.000 1.102 24 I CA 1.356 62.469 61.300 -0.311 0.000 1.385 24 I CB -0.993 36.804 38.000 -0.338 0.000 1.064 24 I HN 0.210 nan 8.210 nan 0.000 0.414 25 Q N 0.467 120.147 119.800 -0.199 0.000 2.096 25 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 25 Q C 2.467 178.472 176.000 0.008 0.000 0.982 25 Q CA 1.676 57.472 55.803 -0.012 0.000 0.850 25 Q CB -0.135 28.642 28.738 0.065 0.000 0.901 25 Q HN 0.338 nan 8.270 nan 0.000 0.422 26 V N 0.953 120.842 119.914 -0.042 0.000 2.252 26 V HA -0.358 3.762 4.120 0.000 0.000 0.249 26 V C 2.263 178.308 176.094 -0.082 0.000 1.056 26 V CA 2.026 64.296 62.300 -0.050 0.000 1.022 26 V CB -1.168 30.616 31.823 -0.065 0.000 0.641 26 V HN 0.468 nan 8.190 nan 0.000 0.445 27 A N -0.631 122.113 122.820 -0.126 0.000 1.933 27 A HA -0.186 4.134 4.320 0.000 0.000 0.218 27 A C 2.045 179.672 177.584 0.071 0.000 1.175 27 A CA 1.830 53.774 52.037 -0.156 0.000 0.628 27 A CB -0.677 18.312 19.000 -0.018 0.000 0.814 27 A HN 0.439 nan 8.150 nan 0.000 0.444 28 F N 0.422 120.441 119.950 0.115 0.000 2.095 28 F HA -0.071 4.456 4.527 0.000 0.000 0.298 28 F C 2.686 178.535 175.800 0.082 0.000 1.104 28 F CA 0.715 58.806 58.000 0.152 0.000 1.232 28 F CB -1.357 37.700 39.000 0.094 0.000 0.987 28 F HN 0.262 nan 8.300 nan 0.000 0.475 29 G N -0.605 108.329 108.800 0.222 0.000 2.476 29 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 29 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 29 G C 1.780 176.698 174.900 0.030 0.000 1.164 29 G CA 1.195 46.354 45.100 0.099 0.000 0.768 29 G HN 0.255 nan 8.290 nan 0.000 0.560 30 R N -0.088 120.362 120.500 -0.083 0.000 2.081 30 R HA -0.016 4.324 4.340 0.000 0.000 0.235 30 R C 2.183 178.393 176.300 -0.149 0.000 1.131 30 R CA 1.448 57.422 56.100 -0.210 0.000 0.960 30 R CB -0.804 29.211 30.300 -0.474 0.000 0.856 30 R HN 0.334 nan 8.270 nan 0.000 0.436 31 F N 0.694 120.695 119.950 0.085 0.000 2.325 31 F HA 0.110 4.637 4.527 0.000 0.000 0.299 31 F C 2.475 178.315 175.800 0.067 0.000 1.090 31 F CA 0.913 58.961 58.000 0.080 0.000 1.392 31 F CB -0.479 38.589 39.000 0.113 0.000 1.053 31 F HN 0.044 nan 8.300 nan 0.000 0.521 32 R N 0.740 121.378 120.500 0.231 0.000 2.066 32 R HA -0.176 4.164 4.340 0.000 0.000 0.232 32 R C 2.079 178.433 176.300 0.090 0.000 1.131 32 R CA 1.622 57.801 56.100 0.132 0.000 0.955 32 R CB -0.579 29.779 30.300 0.097 0.000 0.851 32 R HN 0.246 nan 8.270 nan 0.000 0.432 33 Q N 0.211 120.054 119.800 0.071 0.000 2.230 33 Q HA 0.063 4.403 4.340 0.000 0.000 0.202 33 Q C 1.766 177.800 176.000 0.057 0.000 0.963 33 Q CA 1.623 57.454 55.803 0.047 0.000 0.866 33 Q CB -0.223 28.531 28.738 0.026 0.000 0.931 33 Q HN 0.395 nan 8.270 nan 0.000 0.452 34 A N 0.332 123.198 122.820 0.077 0.000 1.940 34 A HA -0.125 4.195 4.320 0.000 0.000 0.219 34 A C 2.259 179.891 177.584 0.080 0.000 1.176 34 A CA 1.761 53.850 52.037 0.087 0.000 0.631 34 A CB -1.143 17.940 19.000 0.138 0.000 0.814 34 A HN 0.512 nan 8.150 nan 0.000 0.446 35 A N 0.058 122.925 122.820 0.078 0.000 1.859 35 A HA 0.046 4.366 4.320 0.000 0.000 0.217 35 A C 2.571 180.182 177.584 0.044 0.000 1.198 35 A CA 2.619 54.691 52.037 0.057 0.000 0.629 35 A CB -1.262 17.767 19.000 0.049 0.000 0.830 35 A HN 1.178 nan 8.150 nan 0.000 0.446 36 A N -0.758 122.085 122.820 0.039 0.000 1.883 36 A HA 0.099 4.419 4.320 0.000 0.000 0.217 36 A C 2.469 180.074 177.584 0.035 0.000 1.186 36 A CA 2.137 54.192 52.037 0.030 0.000 0.624 36 A CB -1.508 17.507 19.000 0.024 0.000 0.822 36 A HN 0.828 nan 8.150 nan 0.000 0.444 37 G N -0.229 108.599 108.800 0.047 0.000 2.459 37 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 37 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 37 G C 1.578 176.507 174.900 0.049 0.000 1.183 37 G CA 1.093 46.227 45.100 0.057 0.000 0.776 37 G HN 0.428 nan 8.290 nan 0.000 0.552 38 L N 0.472 121.724 121.223 0.048 0.000 2.056 38 L HA -0.066 4.274 4.340 0.000 0.000 0.207 38 L C 3.217 180.109 176.870 0.037 0.000 1.078 38 L CA 0.983 55.851 54.840 0.045 0.000 0.749 38 L CB -0.463 41.626 42.059 0.050 0.000 0.901 38 L HN 0.189 nan 8.230 nan 0.000 0.433 39 S N 0.062 115.782 115.700 0.033 0.000 2.369 39 S HA -0.305 4.165 4.470 0.000 0.000 0.225 39 S C 2.200 176.812 174.600 0.020 0.000 1.043 39 S CA 1.617 59.832 58.200 0.026 0.000 1.074 39 S CB -0.431 62.783 63.200 0.022 0.000 0.962 39 S HN 0.526 nan 8.310 nan 0.000 0.433 40 A N 1.380 124.208 122.820 0.014 0.000 1.917 40 A HA -0.085 4.235 4.320 0.000 0.000 0.219 40 A C 2.349 179.938 177.584 0.007 0.000 1.182 40 A CA 2.149 54.184 52.037 -0.002 0.000 0.633 40 A CB -1.203 17.792 19.000 -0.008 0.000 0.819 40 A HN 0.588 nan 8.150 nan 0.000 0.448 41 A N -1.178 121.656 122.820 0.024 0.000 1.902 41 A HA -0.073 4.247 4.320 0.000 0.000 0.217 41 A C 2.309 179.912 177.584 0.031 0.000 1.181 41 A CA 2.294 54.349 52.037 0.030 0.000 0.623 41 A CB -1.276 17.750 19.000 0.044 0.000 0.818 41 A HN 0.467 nan 8.150 nan 0.000 0.443 42 T N 0.478 115.050 114.554 0.030 0.000 2.708 42 T HA -0.039 4.311 4.350 0.000 0.000 0.266 42 T C 2.235 176.951 174.700 0.027 0.000 1.037 42 T CA 1.643 63.761 62.100 0.030 0.000 1.146 42 T CB -0.528 68.357 68.868 0.028 0.000 0.865 42 T HN 0.605 nan 8.240 nan 0.000 0.435 43 A N 1.496 124.330 122.820 0.023 0.000 1.865 43 A HA -0.030 4.290 4.320 0.000 0.000 0.217 43 A C 2.357 179.960 177.584 0.031 0.000 1.191 43 A CA 1.366 53.417 52.037 0.025 0.000 0.623 43 A CB -1.020 17.991 19.000 0.018 0.000 0.826 43 A HN 0.460 nan 8.150 nan 0.000 0.444 44 L N -0.784 120.455 121.223 0.027 0.000 2.012 44 L HA -0.199 4.141 4.340 0.000 0.000 0.210 44 L C 2.839 179.733 176.870 0.040 0.000 1.073 44 L CA 1.886 56.749 54.840 0.039 0.000 0.748 44 L CB -1.061 41.016 42.059 0.030 0.000 0.891 44 L HN 0.379 nan 8.230 nan 0.000 0.431 45 T N -0.846 113.728 114.554 0.032 0.000 2.699 45 T HA -0.222 4.128 4.350 0.000 0.000 0.268 45 T C 2.108 176.828 174.700 0.033 0.000 1.036 45 T CA 1.859 63.978 62.100 0.031 0.000 1.147 45 T CB -0.243 68.644 68.868 0.033 0.000 0.862 45 T HN 0.547 nan 8.240 nan 0.000 0.446 46 S N 1.477 117.197 115.700 0.033 0.000 2.406 46 S HA 0.162 4.632 4.470 0.000 0.000 0.228 46 S C 2.099 176.721 174.600 0.037 0.000 1.020 46 S CA 0.738 58.957 58.200 0.032 0.000 0.965 46 S CB -0.337 62.881 63.200 0.029 0.000 0.798 46 S HN 0.443 nan 8.310 nan 0.000 0.488 47 A N 0.862 123.709 122.820 0.044 0.000 2.261 47 A HA 0.694 5.014 4.320 0.000 0.000 0.208 47 A C 2.085 179.704 177.584 0.058 0.000 1.223 47 A CA 0.789 52.858 52.037 0.053 0.000 0.833 47 A CB -1.096 17.942 19.000 0.063 0.000 0.830 47 A HN 0.783 nan 8.150 nan 0.000 0.483 48 A N 0.914 123.763 122.820 0.049 0.000 1.859 48 A HA -0.240 4.080 4.320 0.000 0.000 0.217 48 A C 1.785 179.397 177.584 0.046 0.000 1.198 48 A CA 2.016 54.081 52.037 0.047 0.000 0.629 48 A CB -0.518 18.503 19.000 0.035 0.000 0.830 48 A HN 0.485 nan 8.150 nan 0.000 0.446 49 D N -0.033 120.389 120.400 0.037 0.000 2.084 49 D HA -0.039 4.601 4.640 0.000 0.000 0.194 49 D C 2.291 178.612 176.300 0.035 0.000 0.990 49 D CA 1.648 55.665 54.000 0.028 0.000 0.826 49 D CB -0.823 39.989 40.800 0.021 0.000 0.971 49 D HN 0.425 nan 8.370 nan 0.000 0.453 50 A N 0.987 123.835 122.820 0.047 0.000 1.927 50 A HA -0.198 4.122 4.320 0.000 0.000 0.220 50 A C 2.441 180.088 177.584 0.106 0.000 1.185 50 A CA 1.344 53.420 52.037 0.065 0.000 0.639 50 A CB -0.972 18.069 19.000 0.068 0.000 0.820 50 A HN 0.223 nan 8.150 nan 0.000 0.451 51 L N -0.841 120.455 121.223 0.122 0.000 2.056 51 L HA -0.170 4.170 4.340 0.000 0.000 0.207 51 L C 2.522 179.469 176.870 0.128 0.000 1.078 51 L CA 1.323 56.280 54.840 0.194 0.000 0.749 51 L CB -0.501 41.657 42.059 0.166 0.000 0.901 51 L HN 0.396 nan 8.230 nan 0.000 0.433 52 I N -0.694 119.908 120.570 0.054 0.000 2.163 52 I HA -0.258 3.912 4.170 0.000 0.000 0.240 52 I C 2.626 178.694 176.117 -0.083 0.000 1.081 52 I CA 1.462 62.759 61.300 -0.005 0.000 1.353 52 I CB -0.365 37.635 38.000 0.000 0.000 1.054 52 I HN 0.201 nan 8.210 nan 0.000 0.407 53 S N 1.061 116.721 115.700 -0.066 0.000 2.368 53 S HA -0.116 4.354 4.470 0.000 0.000 0.225 53 S C 2.205 176.682 174.600 -0.206 0.000 1.030 53 S CA 1.148 59.285 58.200 -0.107 0.000 0.999 53 S CB -1.169 62.000 63.200 -0.051 0.000 0.844 53 S HN 0.606 nan 8.310 nan 0.000 0.459 54 G N 2.005 110.692 108.800 -0.187 0.000 2.529 54 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 54 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 54 G C 1.599 175.817 174.900 -1.137 0.000 1.177 54 G CA 1.256 46.086 45.100 -0.449 0.000 0.773 54 G HN 0.648 nan 8.290 nan 0.000 0.573 55 A N 1.119 123.414 122.820 -0.876 0.000 1.855 55 A HA 0.299 4.619 4.320 0.000 0.000 0.215 55 A C 2.900 180.137 177.584 -0.578 0.000 1.191 55 A CA 2.484 54.078 52.037 -0.739 0.000 0.613 55 A CB -1.083 17.807 19.000 -0.183 0.000 0.829 55 A HN 1.037 nan 8.150 nan 0.000 0.442 56 A N -1.025 121.500 122.820 -0.492 0.000 1.927 56 A HA -0.316 4.004 4.320 0.000 0.000 0.220 56 A C 2.156 179.123 177.584 -1.028 0.000 1.185 56 A CA 2.502 54.117 52.037 -0.703 0.000 0.639 56 A CB -0.590 18.106 19.000 -0.506 0.000 0.820 56 A HN 0.550 nan 8.150 nan 0.000 0.451 57 Q N -0.757 118.671 119.800 -0.620 0.000 2.172 57 Q HA 0.119 4.459 4.340 0.000 0.000 0.200 57 Q C 2.076 177.870 176.000 -0.343 0.000 0.964 57 Q CA 1.675 57.251 55.803 -0.379 0.000 0.855 57 Q CB -0.589 28.023 28.738 -0.211 0.000 0.918 57 Q HN 0.587 nan 8.270 nan 0.000 0.444 58 A N -0.661 121.891 122.820 -0.447 0.000 1.908 58 A HA -0.151 4.169 4.320 0.000 0.000 0.218 58 A C 2.214 179.666 177.584 -0.220 0.000 1.181 58 A CA 1.752 53.612 52.037 -0.296 0.000 0.627 58 A CB -0.833 17.980 19.000 -0.312 0.000 0.818 58 A HN 0.260 nan 8.150 nan 0.000 0.445 59 V N -1.095 118.638 119.914 -0.303 0.000 2.307 59 V HA -0.243 3.877 4.120 0.000 0.000 0.245 59 V C 2.417 178.469 176.094 -0.070 0.000 1.045 59 V CA 1.849 64.060 62.300 -0.147 0.000 1.024 59 V CB -1.151 30.514 31.823 -0.264 0.000 0.651 59 V HN 0.650 nan 8.190 nan 0.000 0.449 60 Y N 1.172 121.374 120.300 -0.163 0.000 2.256 60 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 60 Y C 2.482 178.286 175.900 -0.160 0.000 1.155 60 Y CA 0.789 58.777 58.100 -0.187 0.000 1.203 60 Y CB -1.251 37.102 38.460 -0.179 0.000 0.980 60 Y HN 0.360 nan 8.280 nan 0.000 0.530 61 N N -0.782 117.907 118.700 -0.017 0.000 2.109 61 N HA -0.143 4.597 4.740 0.000 0.000 0.188 61 N C 2.190 177.611 175.510 -0.148 0.000 1.034 61 N CA 1.403 54.412 53.050 -0.068 0.000 0.846 61 N CB -0.776 37.669 38.487 -0.071 0.000 1.010 61 N HN 0.220 nan 8.380 nan 0.000 0.425 62 S N -0.355 115.189 115.700 -0.261 0.000 2.382 62 S HA -0.019 4.451 4.470 0.000 0.000 0.228 62 S C 0.102 174.283 174.600 -0.698 0.000 1.027 62 S CA 0.939 58.812 58.200 -0.546 0.000 0.991 62 S CB -0.102 62.624 63.200 -0.791 0.000 0.823 62 S HN 0.231 nan 8.310 nan 0.000 0.469 63 F N 1.137 121.035 119.950 -0.087 0.000 2.542 63 F HA 0.422 4.949 4.527 0.000 0.000 0.323 63 F C -1.957 173.614 175.800 -0.381 0.000 1.411 63 F CA -2.208 55.656 58.000 -0.227 0.000 1.124 63 F CB 1.217 39.962 39.000 -0.425 0.000 1.331 63 F HN 0.057 nan 8.300 nan 0.000 0.560 64 P HA -0.236 nan 4.420 nan 0.000 0.221 64 P C 1.526 178.755 177.300 -0.119 0.000 1.145 64 P CA 1.491 64.546 63.100 -0.075 0.000 0.795 64 P CB -0.288 31.403 31.700 -0.015 0.000 0.775 65 Y N 0.304 120.593 120.300 -0.019 0.000 2.403 65 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 65 Y C 2.088 177.854 175.900 -0.224 0.000 1.143 65 Y CA 1.434 59.470 58.100 -0.106 0.000 1.257 65 Y CB -2.518 35.903 38.460 -0.065 0.000 0.984 65 Y HN -0.031 nan 8.280 nan 0.000 0.550 66 T N -2.507 111.649 114.554 -0.664 0.000 2.977 66 T HA -0.149 4.201 4.350 0.000 0.000 0.271 66 T C 1.430 175.913 174.700 -0.362 0.000 1.105 66 T CA 1.346 63.129 62.100 -0.529 0.000 1.116 66 T CB -0.943 67.445 68.868 -0.800 0.000 0.878 66 T HN 0.638 nan 8.240 nan 0.000 0.509 67 T N -1.831 112.515 114.554 -0.346 0.000 3.069 67 T HA 0.202 4.552 4.350 0.000 0.000 0.252 67 T C 1.908 176.473 174.700 -0.226 0.000 1.053 67 T CA 0.214 62.105 62.100 -0.348 0.000 0.964 67 T CB -0.719 67.905 68.868 -0.407 0.000 1.005 67 T HN 0.715 nan 8.240 nan 0.000 0.532 68 C N -0.155 119.032 119.300 -0.189 0.000 2.628 68 C HA 0.540 5.000 4.460 0.000 0.000 0.393 68 C C 1.222 176.123 174.990 -0.148 0.000 1.328 68 C CA -0.933 58.002 59.018 -0.139 0.000 2.079 68 C CB -1.023 26.659 27.740 -0.096 0.000 2.663 68 C HN 0.392 nan 8.230 nan 0.000 0.557 69 M N 3.173 122.623 119.600 -0.251 0.000 2.261 69 M HA 0.078 4.558 4.480 0.000 0.000 0.350 69 M C 0.125 176.362 176.300 -0.106 0.000 1.343 69 M CA 1.049 56.169 55.300 -0.300 0.000 1.003 69 M CB 0.396 32.540 32.600 -0.759 0.000 1.848 69 M HN 0.446 nan 8.290 nan 0.000 0.456 70 Q N 1.958 121.752 119.800 -0.010 0.000 2.417 70 Q HA 0.563 4.903 4.340 0.000 0.000 0.241 70 Q C 0.415 176.525 176.000 0.185 0.000 1.008 70 Q CA 0.314 56.156 55.803 0.065 0.000 0.901 70 Q CB 1.005 29.769 28.738 0.043 0.000 1.259 70 Q HN 0.959 nan 8.270 nan 0.000 0.489 71 G N 1.152 110.051 108.800 0.166 0.000 2.629 71 G HA2 -0.108 3.852 3.960 0.000 0.000 0.686 71 G HA3 -0.108 3.852 3.960 0.000 0.000 0.686 71 G C -2.416 172.599 174.900 0.192 0.000 1.232 71 G CA -0.622 44.588 45.100 0.183 0.000 0.803 71 G HN 0.412 nan 8.290 nan 0.000 0.638 72 P HA 0.014 nan 4.420 nan 0.000 0.222 72 P C 1.567 178.914 177.300 0.078 0.000 1.153 72 P CA 1.236 64.396 63.100 0.101 0.000 0.798 72 P CB -0.001 31.764 31.700 0.109 0.000 0.796 73 N N -1.241 117.456 118.700 -0.005 0.000 2.571 73 N HA -0.113 4.627 4.740 0.000 0.000 0.189 73 N C -0.086 175.315 175.510 -0.181 0.000 1.154 73 N CA 0.622 53.618 53.050 -0.091 0.000 0.907 73 N CB -0.657 37.719 38.487 -0.185 0.000 0.977 73 N HN 0.187 nan 8.380 nan 0.000 0.449 74 Y N -0.461 119.891 120.300 0.087 0.000 2.621 74 Y HA 0.643 5.193 4.550 0.000 0.000 0.334 74 Y C 0.496 176.336 175.900 -0.100 0.000 1.074 74 Y CA -1.434 56.636 58.100 -0.049 0.000 1.149 74 Y CB 1.425 39.867 38.460 -0.031 0.000 1.302 74 Y HN 0.005 nan 8.280 nan 0.000 0.501 75 A N 0.271 123.080 122.820 -0.019 0.000 3.003 75 A HA 0.575 4.895 4.320 0.000 0.000 0.301 75 A C 1.223 178.689 177.584 -0.196 0.000 1.280 75 A CA 0.306 52.264 52.037 -0.131 0.000 0.973 75 A CB -1.073 17.798 19.000 -0.215 0.000 1.110 75 A HN 0.811 nan 8.150 nan 0.000 0.590 76 A N 0.223 122.981 122.820 -0.103 0.000 2.066 76 A HA 0.177 4.497 4.320 0.000 0.000 0.218 76 A C 0.895 178.419 177.584 -0.099 0.000 1.157 76 A CA 1.175 53.139 52.037 -0.121 0.000 0.670 76 A CB -0.215 18.738 19.000 -0.079 0.000 0.804 76 A HN 0.641 nan 8.150 nan 0.000 0.453 77 D N -3.018 117.342 120.400 -0.066 0.000 2.449 77 D HA 0.379 5.019 4.640 0.000 0.000 0.250 77 D C 0.650 176.915 176.300 -0.059 0.000 1.050 77 D CA -0.664 53.305 54.000 -0.051 0.000 1.024 77 D CB 0.372 41.160 40.800 -0.020 0.000 1.218 77 D HN -0.100 nan 8.370 nan 0.000 0.566 78 Q N -0.181 119.593 119.800 -0.043 0.000 2.079 78 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 78 Q C 2.021 178.008 176.000 -0.021 0.000 0.974 78 Q CA 1.718 57.499 55.803 -0.035 0.000 0.840 78 Q CB -0.167 28.556 28.738 -0.025 0.000 0.898 78 Q HN 0.558 nan 8.270 nan 0.000 0.430 79 R N -0.854 119.639 120.500 -0.011 0.000 2.112 79 R HA -0.192 4.148 4.340 0.000 0.000 0.242 79 R C 2.019 178.318 176.300 -0.000 0.000 1.137 79 R CA 1.939 58.038 56.100 -0.001 0.000 0.944 79 R CB -0.913 29.393 30.300 0.009 0.000 0.857 79 R HN 0.448 nan 8.270 nan 0.000 0.435 80 G N 0.457 109.256 108.800 -0.002 0.000 2.394 80 G HA2 -0.254 3.706 3.960 0.000 0.000 0.214 80 G HA3 -0.254 3.706 3.960 0.000 0.000 0.214 80 G C 1.433 176.330 174.900 -0.005 0.000 1.176 80 G CA 0.764 45.865 45.100 0.002 0.000 0.786 80 G HN 0.250 nan 8.290 nan 0.000 0.533 81 K N 0.559 120.939 120.400 -0.032 0.000 2.059 81 K HA -0.135 4.185 4.320 0.000 0.000 0.212 81 K C 2.119 178.737 176.600 0.030 0.000 1.050 81 K CA 1.844 58.126 56.287 -0.009 0.000 0.927 81 K CB -0.201 32.263 32.500 -0.060 0.000 0.714 81 K HN 0.184 nan 8.250 nan 0.000 0.447 82 D N -0.079 120.323 120.400 0.002 0.000 2.097 82 D HA -0.116 4.524 4.640 0.000 0.000 0.197 82 D C 1.747 178.035 176.300 -0.021 0.000 0.984 82 D CA 0.914 54.909 54.000 -0.008 0.000 0.826 82 D CB -0.031 40.762 40.800 -0.012 0.000 0.973 82 D HN 0.113 nan 8.370 nan 0.000 0.460 83 K N 0.541 120.933 120.400 -0.013 0.000 2.034 83 K HA -0.164 4.156 4.320 0.000 0.000 0.214 83 K C 2.358 178.953 176.600 -0.009 0.000 1.051 83 K CA 0.720 56.996 56.287 -0.017 0.000 0.931 83 K CB -1.098 31.407 32.500 0.007 0.000 0.715 83 K HN 0.235 nan 8.250 nan 0.000 0.446 84 C N 0.934 120.245 119.300 0.019 0.000 2.413 84 C HA -0.102 4.358 4.460 0.000 0.000 0.276 84 C C 2.918 177.899 174.990 -0.014 0.000 1.236 84 C CA 1.171 60.202 59.018 0.021 0.000 1.735 84 C CB -0.990 26.780 27.740 0.051 0.000 2.031 84 C HN 0.549 nan 8.230 nan 0.000 0.474 85 A N 0.249 123.053 122.820 -0.026 0.000 1.877 85 A HA -0.172 4.148 4.320 0.000 0.000 0.216 85 A C 2.362 179.887 177.584 -0.099 0.000 1.186 85 A CA 1.709 53.713 52.037 -0.054 0.000 0.620 85 A CB -0.870 18.108 19.000 -0.037 0.000 0.822 85 A HN 0.714 nan 8.150 nan 0.000 0.443 86 R N -0.251 120.154 120.500 -0.157 0.000 2.133 86 R HA -0.259 4.081 4.340 0.000 0.000 0.245 86 R C 1.575 177.542 176.300 -0.555 0.000 1.137 86 R CA 2.412 58.292 56.100 -0.366 0.000 0.947 86 R CB -0.552 29.532 30.300 -0.361 0.000 0.865 86 R HN 0.504 nan 8.270 nan 0.000 0.437 87 D N 0.106 120.358 120.400 -0.247 0.000 2.084 87 D HA -0.134 4.506 4.640 0.000 0.000 0.194 87 D C 1.969 178.418 176.300 0.248 0.000 0.990 87 D CA 1.441 55.456 54.000 0.025 0.000 0.826 87 D CB -0.274 40.746 40.800 0.366 0.000 0.971 87 D HN 0.339 nan 8.370 nan 0.000 0.453 88 I N 0.914 121.605 120.570 0.202 0.000 2.208 88 I HA -0.196 3.974 4.170 0.000 0.000 0.245 88 I C 2.521 178.744 176.117 0.177 0.000 1.097 88 I CA 1.350 62.776 61.300 0.211 0.000 1.363 88 I CB -0.631 37.401 38.000 0.054 0.000 1.051 88 I HN 0.034 nan 8.210 nan 0.000 0.413 89 G N 0.349 109.178 108.800 0.048 0.000 2.469 89 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 89 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 89 G C 1.476 176.464 174.900 0.147 0.000 1.150 89 G CA 0.767 45.889 45.100 0.038 0.000 0.763 89 G HN 0.223 nan 8.290 nan 0.000 0.561 90 Y N -0.053 120.287 120.300 0.066 0.000 2.114 90 Y HA -0.038 4.512 4.550 0.000 0.000 0.284 90 Y C 2.689 178.561 175.900 -0.047 0.000 1.143 90 Y CA 0.283 58.370 58.100 -0.022 0.000 1.135 90 Y CB -1.353 37.077 38.460 -0.050 0.000 0.980 90 Y HN 0.263 nan 8.280 nan 0.000 0.499 91 Y N -0.577 119.830 120.300 0.177 0.000 2.040 91 Y HA -0.300 4.250 4.550 0.000 0.000 0.275 91 Y C 2.566 178.508 175.900 0.070 0.000 1.171 91 Y CA 1.769 59.937 58.100 0.113 0.000 1.123 91 Y CB -1.073 37.467 38.460 0.133 0.000 0.963 91 Y HN 0.093 nan 8.280 nan 0.000 0.493 92 L N 0.410 121.768 121.223 0.226 0.000 2.042 92 L HA -0.203 4.137 4.340 0.000 0.000 0.210 92 L C 2.514 179.386 176.870 0.002 0.000 1.076 92 L CA 1.834 56.748 54.840 0.123 0.000 0.749 92 L CB -0.705 41.420 42.059 0.109 0.000 0.893 92 L HN 0.133 nan 8.230 nan 0.000 0.432 93 R N -1.246 119.218 120.500 -0.060 0.000 2.083 93 R HA -0.184 4.156 4.340 0.000 0.000 0.237 93 R C 2.189 178.182 176.300 -0.512 0.000 1.137 93 R CA 1.950 57.874 56.100 -0.293 0.000 0.951 93 R CB -0.183 29.940 30.300 -0.295 0.000 0.851 93 R HN 0.300 nan 8.270 nan 0.000 0.434 94 M N 0.225 119.639 119.600 -0.309 0.000 2.106 94 M HA -0.169 4.311 4.480 0.000 0.000 0.259 94 M C 2.320 178.562 176.300 -0.098 0.000 1.068 94 M CA 1.376 56.578 55.300 -0.163 0.000 1.100 94 M CB -0.849 31.716 32.600 -0.057 0.000 1.351 94 M HN 0.109 nan 8.290 nan 0.000 0.404 95 V N 0.720 120.604 119.914 -0.050 0.000 2.332 95 V HA -0.285 3.835 4.120 0.000 0.000 0.248 95 V C 2.731 178.777 176.094 -0.079 0.000 1.055 95 V CA 2.364 64.646 62.300 -0.030 0.000 1.038 95 V CB -1.721 30.157 31.823 0.091 0.000 0.651 95 V HN 0.654 nan 8.190 nan 0.000 0.450 96 T N -2.173 112.341 114.554 -0.065 0.000 2.708 96 T HA -0.259 4.091 4.350 0.000 0.000 0.266 96 T C 1.912 176.647 174.700 0.058 0.000 1.037 96 T CA 1.712 63.802 62.100 -0.017 0.000 1.146 96 T CB -0.594 68.263 68.868 -0.017 0.000 0.865 96 T HN 0.354 nan 8.240 nan 0.000 0.435 97 Y N 1.461 121.718 120.300 -0.072 0.000 2.114 97 Y HA -0.090 4.460 4.550 0.000 0.000 0.282 97 Y C 3.293 179.084 175.900 -0.182 0.000 1.165 97 Y CA -0.271 57.780 58.100 -0.081 0.000 1.148 97 Y CB -1.532 36.911 38.460 -0.028 0.000 0.972 97 Y HN 0.373 nan 8.280 nan 0.000 0.504 98 C N -0.206 118.992 119.300 -0.170 0.000 2.413 98 C HA -0.195 4.265 4.460 0.000 0.000 0.276 98 C C 2.955 177.643 174.990 -0.503 0.000 1.236 98 C CA 0.718 59.380 59.018 -0.594 0.000 1.735 98 C CB -1.524 25.405 27.740 -1.353 0.000 2.031 98 C HN 0.484 nan 8.230 nan 0.000 0.474 99 L N 0.196 121.234 121.223 -0.309 0.000 2.079 99 L HA -0.189 4.151 4.340 0.000 0.000 0.210 99 L C 2.397 179.269 176.870 0.003 0.000 1.081 99 L CA 1.581 56.407 54.840 -0.022 0.000 0.752 99 L CB -0.475 41.610 42.059 0.043 0.000 0.896 99 L HN 0.400 nan 8.230 nan 0.000 0.433 100 I N -0.646 119.919 120.570 -0.008 0.000 2.277 100 I HA -0.186 3.984 4.170 0.000 0.000 0.243 100 I C 2.634 178.745 176.117 -0.012 0.000 1.094 100 I CA 1.035 62.343 61.300 0.014 0.000 1.393 100 I CB -0.301 37.722 38.000 0.038 0.000 1.078 100 I HN 0.150 nan 8.210 nan 0.000 0.417 101 A N 0.147 122.938 122.820 -0.048 0.000 2.067 101 A HA 0.163 4.483 4.320 0.000 0.000 0.217 101 A C 1.895 179.443 177.584 -0.059 0.000 1.156 101 A CA 1.044 53.041 52.037 -0.067 0.000 0.683 101 A CB -0.639 18.302 19.000 -0.097 0.000 0.808 101 A HN 0.582 nan 8.150 nan 0.000 0.455 102 G N -2.672 106.110 108.800 -0.030 0.000 2.137 102 G HA2 0.234 4.194 3.960 0.000 0.000 0.237 102 G HA3 0.234 4.194 3.960 0.000 0.000 0.237 102 G C 0.585 175.520 174.900 0.058 0.000 1.002 102 G CA 0.378 45.495 45.100 0.028 0.000 0.702 102 G HN 1.865 nan 8.290 nan 0.000 0.515 103 G N -2.391 106.424 108.800 0.025 0.000 2.559 103 G HA2 0.693 4.653 3.960 0.000 0.000 0.291 103 G HA3 0.693 4.653 3.960 0.000 0.000 0.291 103 G C 0.607 175.464 174.900 -0.072 0.000 1.424 103 G CA 0.842 45.963 45.100 0.034 0.000 0.786 103 G HN 1.216 nan 8.290 nan 0.000 0.485 104 T N -2.036 112.466 114.554 -0.087 0.000 3.085 104 T HA 0.167 4.517 4.350 0.000 0.000 0.263 104 T C 2.405 177.003 174.700 -0.169 0.000 1.127 104 T CA 1.643 63.611 62.100 -0.220 0.000 1.103 104 T CB -0.126 68.406 68.868 -0.560 0.000 0.921 104 T HN 1.244 nan 8.240 nan 0.000 0.510 105 G N 3.156 111.867 108.800 -0.148 0.000 2.732 105 G HA2 -0.251 3.709 3.960 0.000 0.000 0.222 105 G HA3 -0.251 3.709 3.960 0.000 0.000 0.222 105 G C -0.521 174.237 174.900 -0.235 0.000 1.203 105 G CA 1.271 46.276 45.100 -0.160 0.000 0.780 105 G HN 0.488 nan 8.290 nan 0.000 0.621 106 P HA -0.056 nan 4.420 nan 0.000 0.217 106 P C 2.050 179.198 177.300 -0.254 0.000 1.150 106 P CA 1.188 64.075 63.100 -0.356 0.000 0.832 106 P CB -0.132 31.519 31.700 -0.082 0.000 0.787 107 M N -0.626 118.913 119.600 -0.100 0.000 2.175 107 M HA -0.150 4.330 4.480 0.000 0.000 0.264 107 M C 1.232 177.518 176.300 -0.024 0.000 1.063 107 M CA 1.829 57.115 55.300 -0.024 0.000 1.119 107 M CB -0.461 32.166 32.600 0.045 0.000 1.377 107 M HN -0.175 nan 8.290 nan 0.000 0.415 108 D N 0.235 120.623 120.400 -0.020 0.000 2.123 108 D HA -0.214 4.426 4.640 0.000 0.000 0.196 108 D C 1.760 178.005 176.300 -0.092 0.000 0.992 108 D CA 1.477 55.476 54.000 -0.002 0.000 0.833 108 D CB -0.196 40.607 40.800 0.005 0.000 0.954 108 D HN 0.559 nan 8.370 nan 0.000 0.455 109 E N -1.191 118.867 120.200 -0.237 0.000 2.102 109 E HA -0.093 4.257 4.350 0.000 0.000 0.190 109 E C 1.612 178.118 176.600 -0.158 0.000 0.971 109 E CA 0.313 56.545 56.400 -0.280 0.000 0.821 109 E CB 0.202 29.612 29.700 -0.482 0.000 0.777 109 E HN 0.234 nan 8.360 nan 0.000 0.460 110 Y N -0.330 119.941 120.300 -0.049 0.000 2.397 110 Y HA 0.092 4.642 4.550 0.000 0.000 0.292 110 Y C 1.872 177.701 175.900 -0.119 0.000 1.115 110 Y CA 0.393 58.446 58.100 -0.079 0.000 1.208 110 Y CB -0.080 38.341 38.460 -0.064 0.000 1.046 110 Y HN 0.084 nan 8.280 nan 0.000 0.552 111 L N -1.917 119.310 121.223 0.007 0.000 2.588 111 L HA 0.191 4.531 4.340 0.000 0.000 0.194 111 L C 1.776 178.592 176.870 -0.090 0.000 1.070 111 L CA 0.494 55.272 54.840 -0.104 0.000 0.852 111 L CB -0.165 41.749 42.059 -0.241 0.000 1.199 111 L HN -0.070 nan 8.230 nan 0.000 0.486 112 I N 1.272 121.811 120.570 -0.053 0.000 2.163 112 I HA -0.098 4.072 4.170 0.000 0.000 0.240 112 I C 1.348 177.449 176.117 -0.027 0.000 1.081 112 I CA 0.765 62.046 61.300 -0.031 0.000 1.353 112 I CB -0.278 37.727 38.000 0.009 0.000 1.054 112 I HN 0.236 nan 8.210 nan 0.000 0.407 113 A N 0.922 123.730 122.820 -0.020 0.000 2.526 113 A HA 0.368 4.688 4.320 0.000 0.000 0.267 113 A C 1.223 178.799 177.584 -0.012 0.000 1.095 113 A CA 0.769 52.797 52.037 -0.015 0.000 0.775 113 A CB -0.905 18.086 19.000 -0.015 0.000 1.036 113 A HN 0.799 nan 8.150 nan 0.000 0.510 114 G N 2.040 110.835 108.800 -0.009 0.000 2.195 114 G HA2 -0.230 3.730 3.960 0.000 0.000 0.224 114 G HA3 -0.230 3.730 3.960 0.000 0.000 0.224 114 G C 0.877 175.777 174.900 -0.000 0.000 0.990 114 G CA 0.464 45.564 45.100 -0.000 0.000 0.639 114 G HN 0.963 nan 8.290 nan 0.000 0.514 115 I N 2.053 122.614 120.570 -0.016 0.000 2.163 115 I HA -0.024 4.146 4.170 0.000 0.000 0.243 115 I C 2.214 178.327 176.117 -0.007 0.000 1.085 115 I CA 2.503 63.790 61.300 -0.022 0.000 1.347 115 I CB -0.240 37.736 38.000 -0.040 0.000 1.044 115 I HN 0.236 nan 8.210 nan 0.000 0.408 116 D N 0.251 120.646 120.400 -0.009 0.000 2.158 116 D HA -0.229 4.411 4.640 0.000 0.000 0.197 116 D C 2.149 178.454 176.300 0.009 0.000 0.995 116 D CA 1.456 55.452 54.000 -0.007 0.000 0.846 116 D CB -0.134 40.658 40.800 -0.012 0.000 0.941 116 D HN 0.492 nan 8.370 nan 0.000 0.456 117 E N -0.170 120.042 120.200 0.020 0.000 2.112 117 E HA -0.061 4.289 4.350 0.000 0.000 0.190 117 E C 2.298 178.947 176.600 0.081 0.000 0.979 117 E CA 0.153 56.575 56.400 0.036 0.000 0.814 117 E CB 0.147 29.867 29.700 0.032 0.000 0.762 117 E HN 0.005 nan 8.360 nan 0.000 0.460 118 V N 1.955 121.929 119.914 0.101 0.000 2.233 118 V HA -0.307 3.813 4.120 0.000 0.000 0.247 118 V C 1.756 177.977 176.094 0.211 0.000 1.050 118 V CA 1.958 64.372 62.300 0.190 0.000 1.010 118 V CB -0.538 31.341 31.823 0.093 0.000 0.637 118 V HN 0.310 nan 8.190 nan 0.000 0.444 119 N N -0.224 118.534 118.700 0.098 0.000 2.166 119 N HA -0.155 4.585 4.740 0.000 0.000 0.186 119 N C 1.941 177.479 175.510 0.047 0.000 1.019 119 N CA 1.231 54.323 53.050 0.070 0.000 0.856 119 N CB -0.458 38.031 38.487 0.003 0.000 0.993 119 N HN 0.390 nan 8.380 nan 0.000 0.426 120 R N 0.449 120.967 120.500 0.030 0.000 2.062 120 R HA -0.029 4.311 4.340 0.000 0.000 0.231 120 R C 1.747 178.046 176.300 -0.002 0.000 1.136 120 R CA 1.511 57.611 56.100 0.001 0.000 0.948 120 R CB -0.444 29.852 30.300 -0.007 0.000 0.845 120 R HN 0.176 nan 8.270 nan 0.000 0.430 121 T N 0.233 114.794 114.554 0.012 0.000 2.720 121 T HA -0.134 4.216 4.350 0.000 0.000 0.268 121 T C 1.181 175.755 174.700 -0.211 0.000 1.037 121 T CA 1.436 63.472 62.100 -0.107 0.000 1.144 121 T CB -0.185 68.608 68.868 -0.125 0.000 0.864 121 T HN 0.176 nan 8.240 nan 0.000 0.444 122 F N 0.806 120.754 119.950 -0.004 0.000 2.727 122 F HA 0.286 4.813 4.527 0.000 0.000 0.302 122 F C 0.863 176.651 175.800 -0.019 0.000 1.097 122 F CA -0.260 57.742 58.000 0.002 0.000 1.330 122 F CB -0.194 38.823 39.000 0.028 0.000 1.084 122 F HN 0.082 nan 8.300 nan 0.000 0.578 123 E N 1.195 121.443 120.200 0.080 0.000 2.252 123 E HA -0.218 4.132 4.350 0.000 0.000 0.218 123 E C -0.761 175.806 176.600 -0.056 0.000 1.253 123 E CA 0.006 56.401 56.400 -0.008 0.000 0.705 123 E CB -1.506 28.178 29.700 -0.027 0.000 1.172 123 E HN 0.360 nan 8.360 nan 0.000 0.369 124 L N 0.284 121.474 121.223 -0.056 0.000 2.322 124 L HA 0.441 4.781 4.340 0.000 0.000 0.279 124 L C 0.565 177.103 176.870 -0.553 0.000 1.036 124 L CA -0.641 54.083 54.840 -0.193 0.000 0.807 124 L CB 1.824 43.986 42.059 0.171 0.000 1.226 124 L HN 0.009 nan 8.230 nan 0.000 0.433 125 S N 2.308 117.122 115.700 -1.477 0.000 2.457 125 S HA 0.400 4.870 4.470 0.000 0.000 0.289 125 S C -1.820 172.352 174.600 -0.713 0.000 1.163 125 S CA -1.482 56.001 58.200 -1.196 0.000 1.078 125 S CB 1.443 63.643 63.200 -1.666 0.000 0.987 125 S HN 0.356 nan 8.310 nan 0.000 0.482 126 P HA -0.040 nan 4.420 nan 0.000 0.218 126 P C 1.371 178.630 177.300 -0.067 0.000 1.148 126 P CA 0.897 63.963 63.100 -0.056 0.000 0.822 126 P CB 0.066 31.735 31.700 -0.052 0.000 0.784 127 S N -1.577 113.999 115.700 -0.206 0.000 2.419 127 S HA -0.162 4.308 4.470 0.000 0.000 0.235 127 S C 1.445 176.044 174.600 -0.001 0.000 1.019 127 S CA 0.979 59.133 58.200 -0.077 0.000 0.982 127 S CB -0.847 62.299 63.200 -0.090 0.000 0.789 127 S HN 0.244 nan 8.310 nan 0.000 0.490 128 W N 0.494 121.595 121.300 -0.333 0.000 2.381 128 W HA 0.049 4.709 4.660 0.000 0.000 0.301 128 W C 1.876 178.254 176.519 -0.234 0.000 1.205 128 W CA 0.086 57.197 57.345 -0.390 0.000 1.285 128 W CB -1.601 27.519 29.460 -0.566 0.000 1.133 128 W HN 0.402 nan 8.180 nan 0.000 0.521 129 Y N -0.038 120.301 120.300 0.064 0.000 2.314 129 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 129 Y C 2.463 178.292 175.900 -0.118 0.000 1.129 129 Y CA 0.957 58.991 58.100 -0.109 0.000 1.201 129 Y CB -1.012 37.287 38.460 -0.267 0.000 0.999 129 Y HN -0.186 nan 8.280 nan 0.000 0.541 130 I N -0.098 120.543 120.570 0.119 0.000 2.208 130 I HA -0.291 3.879 4.170 0.000 0.000 0.245 130 I C 2.442 178.629 176.117 0.117 0.000 1.097 130 I CA 1.666 63.024 61.300 0.097 0.000 1.363 130 I CB -0.147 37.916 38.000 0.106 0.000 1.051 130 I HN 0.166 nan 8.210 nan 0.000 0.413 131 E N 1.299 121.605 120.200 0.176 0.000 2.072 131 E HA -0.195 4.155 4.350 0.000 0.000 0.191 131 E C 2.101 178.764 176.600 0.104 0.000 0.985 131 E CA 1.608 58.107 56.400 0.165 0.000 0.801 131 E CB -0.170 29.687 29.700 0.261 0.000 0.750 131 E HN 0.411 nan 8.360 nan 0.000 0.452 132 A N 0.590 123.442 122.820 0.053 0.000 1.883 132 A HA -0.175 4.145 4.320 0.000 0.000 0.217 132 A C 2.321 179.959 177.584 0.091 0.000 1.186 132 A CA 1.739 53.786 52.037 0.017 0.000 0.624 132 A CB -0.894 18.074 19.000 -0.053 0.000 0.822 132 A HN 0.347 nan 8.150 nan 0.000 0.444 133 L N -0.895 120.364 121.223 0.059 0.000 2.083 133 L HA -0.191 4.149 4.340 0.000 0.000 0.209 133 L C 2.566 179.504 176.870 0.113 0.000 1.083 133 L CA 1.679 56.573 54.840 0.090 0.000 0.752 133 L CB -0.477 41.622 42.059 0.066 0.000 0.899 133 L HN 0.335 nan 8.230 nan 0.000 0.433 134 K N -0.717 119.745 120.400 0.104 0.000 2.103 134 K HA -0.243 4.077 4.320 0.000 0.000 0.207 134 K C 2.153 178.800 176.600 0.078 0.000 1.048 134 K CA 1.753 58.091 56.287 0.084 0.000 0.930 134 K CB -0.292 32.256 32.500 0.080 0.000 0.716 134 K HN 0.213 nan 8.250 nan 0.000 0.444 135 Y N 1.656 121.952 120.300 -0.008 0.000 2.163 135 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 135 Y C 1.858 177.744 175.900 -0.023 0.000 1.136 135 Y CA 1.370 59.453 58.100 -0.027 0.000 1.147 135 Y CB -0.144 38.294 38.460 -0.037 0.000 0.987 135 Y HN -0.072 nan 8.280 nan 0.000 0.509 136 I N 0.376 121.056 120.570 0.184 0.000 2.151 136 I HA -0.398 3.772 4.170 0.000 0.000 0.243 136 I C 2.351 178.454 176.117 -0.025 0.000 1.080 136 I CA 1.834 63.199 61.300 0.109 0.000 1.339 136 I CB -0.552 37.569 38.000 0.201 0.000 1.039 136 I HN 0.212 nan 8.210 nan 0.000 0.409 137 K N 0.987 121.381 120.400 -0.009 0.000 2.020 137 K HA -0.206 4.114 4.320 0.000 0.000 0.212 137 K C 2.254 178.599 176.600 -0.424 0.000 1.050 137 K CA 1.837 58.052 56.287 -0.120 0.000 0.929 137 K CB -0.370 32.124 32.500 -0.010 0.000 0.714 137 K HN 0.359 nan 8.250 nan 0.000 0.443 138 A N 1.253 123.880 122.820 -0.322 0.000 2.070 138 A HA -0.114 4.207 4.320 0.000 0.000 0.220 138 A C 1.380 178.701 177.584 -0.439 0.000 1.159 138 A CA 1.376 53.206 52.037 -0.345 0.000 0.656 138 A CB -0.123 18.713 19.000 -0.273 0.000 0.800 138 A HN 0.298 nan 8.150 nan 0.000 0.453 139 N N -1.337 117.039 118.700 -0.540 0.000 2.177 139 N HA 0.030 4.770 4.740 0.000 0.000 0.218 139 N C 0.851 176.222 175.510 -0.230 0.000 1.182 139 N CA 0.661 53.444 53.050 -0.444 0.000 0.882 139 N CB 0.140 38.200 38.487 -0.713 0.000 1.052 139 N HN 0.830 nan 8.380 nan 0.000 0.519 140 H N -0.192 118.824 119.070 -0.089 0.000 2.428 140 H HA 0.198 4.754 4.556 0.000 0.000 0.296 140 H C 1.466 176.781 175.328 -0.021 0.000 1.062 140 H CA 1.235 57.266 56.048 -0.029 0.000 1.350 140 H CB -0.518 29.246 29.762 0.003 0.000 1.403 140 H HN 0.089 nan 8.280 nan 0.000 0.533 141 G N 0.254 109.150 108.800 0.160 0.000 2.147 141 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 141 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 141 G C -0.078 174.933 174.900 0.186 0.000 1.005 141 G CA 0.296 45.466 45.100 0.117 0.000 0.713 141 G HN 0.455 nan 8.290 nan 0.000 0.515 142 L N -0.115 121.320 121.223 0.354 0.000 2.439 142 L HA 0.740 5.080 4.340 0.000 0.000 0.261 142 L C 0.879 177.818 176.870 0.115 0.000 1.153 142 L CA -0.170 54.749 54.840 0.132 0.000 0.808 142 L CB 1.291 43.315 42.059 -0.057 0.000 1.126 142 L HN 0.355 nan 8.230 nan 0.000 0.460 143 A N 0.531 123.385 122.820 0.056 0.000 2.387 143 A HA 0.846 5.166 4.320 0.000 0.000 0.303 143 A C 0.277 177.878 177.584 0.029 0.000 1.145 143 A CA 0.024 52.087 52.037 0.044 0.000 0.801 143 A CB 1.001 20.020 19.000 0.031 0.000 1.342 143 A HN 0.952 nan 8.150 nan 0.000 0.440 144 G N 0.481 109.296 108.800 0.024 0.000 2.578 144 G HA2 -0.288 3.672 3.960 0.000 0.000 0.284 144 G HA3 -0.288 3.672 3.960 0.000 0.000 0.284 144 G C 0.370 175.276 174.900 0.010 0.000 1.283 144 G CA 0.895 46.004 45.100 0.015 0.000 0.944 144 G HN 0.775 nan 8.290 nan 0.000 0.558 145 D N 0.317 120.720 120.400 0.006 0.000 2.133 145 D HA -0.009 4.631 4.640 0.000 0.000 0.195 145 D C 2.826 179.124 176.300 -0.004 0.000 0.997 145 D CA 2.625 56.625 54.000 0.001 0.000 0.840 145 D CB -0.890 39.913 40.800 0.005 0.000 0.947 145 D HN 0.918 nan 8.370 nan 0.000 0.452 146 A N 1.077 123.895 122.820 -0.003 0.000 1.896 146 A HA -0.232 4.088 4.320 0.000 0.000 0.220 146 A C 2.325 179.879 177.584 -0.051 0.000 1.206 146 A CA 3.103 55.129 52.037 -0.017 0.000 0.647 146 A CB -1.013 17.976 19.000 -0.018 0.000 0.828 146 A HN 0.291 nan 8.150 nan 0.000 0.455 147 A N -0.610 122.189 122.820 -0.035 0.000 1.841 147 A HA 0.211 4.531 4.320 0.000 0.000 0.214 147 A C 2.598 180.179 177.584 -0.005 0.000 1.195 147 A CA 2.349 54.371 52.037 -0.026 0.000 0.611 147 A CB -1.333 17.717 19.000 0.084 0.000 0.835 147 A HN 1.311 nan 8.150 nan 0.000 0.443 148 A N -0.469 122.351 122.820 0.000 0.000 1.903 148 A HA -0.292 4.028 4.320 0.000 0.000 0.219 148 A C 2.072 179.622 177.584 -0.056 0.000 1.191 148 A CA 2.171 54.200 52.037 -0.014 0.000 0.638 148 A CB -0.666 18.325 19.000 -0.016 0.000 0.823 148 A HN 0.684 nan 8.150 nan 0.000 0.451 149 E N -0.685 119.475 120.200 -0.067 0.000 2.046 149 E HA -0.062 4.288 4.350 0.000 0.000 0.190 149 E C 2.292 178.809 176.600 -0.139 0.000 0.982 149 E CA 0.830 57.153 56.400 -0.130 0.000 0.800 149 E CB -0.226 29.448 29.700 -0.043 0.000 0.756 149 E HN 0.556 nan 8.360 nan 0.000 0.449 150 A N 1.410 124.219 122.820 -0.017 0.000 1.908 150 A HA -0.222 4.098 4.320 0.000 0.000 0.218 150 A C 1.889 179.512 177.584 0.065 0.000 1.181 150 A CA 1.683 53.761 52.037 0.068 0.000 0.627 150 A CB -0.645 18.297 19.000 -0.097 0.000 0.818 150 A HN 0.234 nan 8.150 nan 0.000 0.445 151 N N 0.375 119.094 118.700 0.032 0.000 2.223 151 N HA -0.146 4.594 4.740 0.000 0.000 0.185 151 N C 2.070 177.596 175.510 0.027 0.000 1.016 151 N CA 1.714 54.816 53.050 0.086 0.000 0.863 151 N CB -0.457 38.086 38.487 0.094 0.000 0.983 151 N HN 0.654 nan 8.380 nan 0.000 0.429 152 S N -0.285 115.353 115.700 -0.104 0.000 2.382 152 S HA -0.146 4.324 4.470 0.000 0.000 0.228 152 S C 1.850 176.364 174.600 -0.143 0.000 1.027 152 S CA 0.807 58.895 58.200 -0.186 0.000 0.991 152 S CB -0.521 62.471 63.200 -0.346 0.000 0.823 152 S HN 0.303 nan 8.310 nan 0.000 0.469 153 Y N 1.135 121.475 120.300 0.067 0.000 2.206 153 Y HA 0.209 4.759 4.550 -0.000 0.000 0.292 153 Y C 2.428 178.436 175.900 0.180 0.000 1.123 153 Y CA 0.142 58.298 58.100 0.093 0.000 1.142 153 Y CB -0.909 37.577 38.460 0.043 0.000 1.006 153 Y HN 0.196 nan 8.280 nan 0.000 0.518 154 L N 0.444 121.839 121.223 0.287 0.000 2.013 154 L HA -0.246 4.094 4.340 0.000 0.000 0.212 154 L C 1.920 178.914 176.870 0.206 0.000 1.073 154 L CA 1.774 56.759 54.840 0.241 0.000 0.753 154 L CB -1.265 40.917 42.059 0.206 0.000 0.890 154 L HN 0.239 nan 8.230 nan 0.000 0.432 155 D N -1.878 118.621 120.400 0.166 0.000 2.117 155 D HA -0.260 4.380 4.640 0.000 0.000 0.197 155 D C 2.115 178.517 176.300 0.171 0.000 0.987 155 D CA 1.170 55.252 54.000 0.137 0.000 0.829 155 D CB -0.240 40.617 40.800 0.095 0.000 0.961 155 D HN 0.352 nan 8.370 nan 0.000 0.460 156 Y N 1.910 122.257 120.300 0.077 0.000 2.069 156 Y HA -0.321 4.229 4.550 0.000 0.000 0.278 156 Y C 2.355 178.323 175.900 0.114 0.000 1.175 156 Y CA 2.177 60.331 58.100 0.090 0.000 1.134 156 Y CB -0.433 38.097 38.460 0.116 0.000 0.965 156 Y HN -0.033 nan 8.280 nan 0.000 0.498 157 A N 0.335 123.330 122.820 0.292 0.000 1.892 157 A HA -0.243 4.077 4.320 0.000 0.000 0.218 157 A C 2.286 179.938 177.584 0.113 0.000 1.188 157 A CA 2.277 54.448 52.037 0.224 0.000 0.631 157 A CB -1.281 17.941 19.000 0.371 0.000 0.822 157 A HN 0.603 nan 8.150 nan 0.000 0.447 158 I N 0.047 120.680 120.570 0.105 0.000 2.163 158 I HA -0.315 3.855 4.170 0.000 0.000 0.243 158 I C 2.292 178.418 176.117 0.014 0.000 1.085 158 I CA 1.424 62.760 61.300 0.060 0.000 1.347 158 I CB -0.522 37.520 38.000 0.070 0.000 1.044 158 I HN 0.361 nan 8.210 nan 0.000 0.408 159 N N 0.881 119.573 118.700 -0.012 0.000 2.137 159 N HA -0.180 4.560 4.740 0.000 0.000 0.190 159 N C 1.824 177.269 175.510 -0.107 0.000 1.017 159 N CA 1.754 54.767 53.050 -0.061 0.000 0.859 159 N CB -0.172 38.265 38.487 -0.082 0.000 1.002 159 N HN 0.408 nan 8.380 nan 0.000 0.428 160 A N 0.329 123.053 122.820 -0.160 0.000 2.016 160 A HA 0.067 4.387 4.320 0.000 0.000 0.217 160 A C 1.989 179.533 177.584 -0.066 0.000 1.162 160 A CA 0.567 52.509 52.037 -0.159 0.000 0.662 160 A CB -0.129 18.752 19.000 -0.198 0.000 0.812 160 A HN 0.206 nan 8.150 nan 0.000 0.450 161 L N -0.131 121.077 121.223 -0.026 0.000 2.700 161 L HA 0.158 4.498 4.340 0.000 0.000 0.234 161 L C 0.729 177.595 176.870 -0.007 0.000 1.156 161 L CA -0.372 54.466 54.840 -0.003 0.000 0.946 161 L CB 0.192 42.268 42.059 0.029 0.000 1.216 161 L HN 0.180 nan 8.230 nan 0.000 0.493 162 S N 0.000 115.691 115.700 -0.014 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 162 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517