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 2fy6_1_A DATA FIRST_RESID 33 DATA SEQUENCE VPHTLSTLKT ADNRPASVYL KKDKPTLIKF WASWCPLCLS ELGQTEKWAQ DATA SEQUENCE DAKFSSANLI TVASPGFLHE KKDGDFQKWY AGLNYPKLPV VTDNGGTIAQ DATA SEQUENCE SLNISVYPSW ALIGKDGDVQ RIVKGSINEA QALALIRDPN ADL 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.132 176.094 0.064 0.000 1.182 33 V CA 0.000 62.339 62.300 0.065 0.000 1.235 33 V CB 0.000 31.872 31.823 0.081 0.000 1.184 34 P HA -0.180 nan 4.420 nan 0.000 0.217 34 P C 1.379 178.733 177.300 0.089 0.000 1.148 34 P CA 2.101 65.245 63.100 0.074 0.000 0.828 34 P CB 0.061 31.806 31.700 0.076 0.000 0.783 35 H N -0.990 118.090 119.070 0.017 0.000 2.317 35 H HA -0.036 4.519 4.556 -0.001 0.000 0.304 35 H C 1.660 176.993 175.328 0.008 0.000 1.067 35 H CA 2.169 58.224 56.048 0.011 0.000 1.352 35 H CB -0.827 28.939 29.762 0.008 0.000 1.398 35 H HN -0.119 nan 8.280 nan 0.000 0.510 36 T N 1.375 115.841 114.554 -0.146 0.000 2.759 36 T HA -0.150 4.199 4.350 -0.001 0.000 0.269 36 T C 2.005 176.614 174.700 -0.152 0.000 1.042 36 T CA 1.275 63.260 62.100 -0.192 0.000 1.140 36 T CB -0.422 68.405 68.868 -0.067 0.000 0.864 36 T HN 0.143 nan 8.240 nan 0.000 0.455 37 L N 1.995 123.171 121.223 -0.078 0.000 2.046 37 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 37 L C 2.614 179.452 176.870 -0.054 0.000 1.077 37 L CA 2.057 56.868 54.840 -0.048 0.000 0.747 37 L CB -1.012 41.042 42.059 -0.008 0.000 0.896 37 L HN 0.363 nan 8.230 nan 0.000 0.432 38 S N -2.466 113.196 115.700 -0.064 0.000 2.474 38 S HA -0.143 4.327 4.470 -0.001 0.000 0.235 38 S C 1.738 176.291 174.600 -0.078 0.000 0.997 38 S CA 1.144 59.318 58.200 -0.044 0.000 0.949 38 S CB -1.171 62.027 63.200 -0.003 0.000 0.766 38 S HN 0.657 nan 8.310 nan 0.000 0.517 39 T N -0.647 113.814 114.554 -0.155 0.000 3.081 39 T HA 0.402 4.752 4.350 -0.001 0.000 0.250 39 T C 0.526 175.178 174.700 -0.080 0.000 1.100 39 T CA -0.375 61.642 62.100 -0.138 0.000 1.038 39 T CB -0.435 68.299 68.868 -0.224 0.000 0.962 39 T HN 0.329 nan 8.240 nan 0.000 0.516 40 L N 0.440 121.624 121.223 -0.065 0.000 2.400 40 L HA 0.619 4.958 4.340 -0.001 0.000 0.264 40 L C 0.242 177.108 176.870 -0.007 0.000 1.061 40 L CA -1.197 53.618 54.840 -0.041 0.000 0.799 40 L CB 1.252 43.279 42.059 -0.052 0.000 1.240 40 L HN -0.022 nan 8.230 nan 0.000 0.461 41 K N -0.580 119.823 120.400 0.005 0.000 2.350 41 K HA 0.474 4.793 4.320 -0.001 0.000 0.241 41 K C -0.589 176.039 176.600 0.046 0.000 0.994 41 K CA -0.756 55.554 56.287 0.039 0.000 0.839 41 K CB 2.159 34.684 32.500 0.041 0.000 1.244 41 K HN 0.702 nan 8.250 nan 0.000 0.443 42 T N -1.914 112.692 114.554 0.087 0.000 2.816 42 T HA 0.232 4.582 4.350 -0.001 0.000 0.282 42 T C 1.336 176.097 174.700 0.101 0.000 0.993 42 T CA -0.242 61.907 62.100 0.082 0.000 0.994 42 T CB 1.226 70.170 68.868 0.127 0.000 1.025 42 T HN 0.595 nan 8.240 nan 0.000 0.529 43 A N 0.962 123.856 122.820 0.124 0.000 2.032 43 A HA -0.098 4.222 4.320 -0.001 0.000 0.221 43 A C 1.766 179.459 177.584 0.181 0.000 1.165 43 A CA 1.709 53.865 52.037 0.198 0.000 0.645 43 A CB -0.889 18.273 19.000 0.270 0.000 0.807 43 A HN 0.976 nan 8.150 nan 0.000 0.453 44 D N -1.984 118.514 120.400 0.163 0.000 2.460 44 D HA 0.049 4.688 4.640 -0.001 0.000 0.229 44 D C 0.253 176.617 176.300 0.105 0.000 1.170 44 D CA 0.012 54.090 54.000 0.130 0.000 0.827 44 D CB -1.019 39.859 40.800 0.129 0.000 0.973 44 D HN 0.278 nan 8.370 nan 0.000 0.496 45 N N 0.389 119.149 118.700 0.100 0.000 2.741 45 N HA -0.201 4.539 4.740 -0.001 0.000 0.250 45 N C -1.045 174.511 175.510 0.077 0.000 1.115 45 N CA 0.569 53.666 53.050 0.079 0.000 0.724 45 N CB -0.806 37.718 38.487 0.062 0.000 1.090 45 N HN 0.410 nan 8.380 nan 0.000 0.558 46 R N -0.191 120.371 120.500 0.104 0.000 2.604 46 R HA 0.509 4.849 4.340 -0.001 0.000 0.287 46 R C -2.504 173.857 176.300 0.101 0.000 0.970 46 R CA -1.892 54.268 56.100 0.100 0.000 0.946 46 R CB 0.975 31.358 30.300 0.139 0.000 1.127 46 R HN 0.035 nan 8.270 nan 0.000 0.473 47 P HA -0.045 nan 4.420 nan 0.000 0.267 47 P C 0.024 177.379 177.300 0.092 0.000 1.205 47 P CA 0.371 63.501 63.100 0.049 0.000 0.765 47 P CB 0.871 32.580 31.700 0.015 0.000 0.828 48 A N 3.223 126.104 122.820 0.103 0.000 1.978 48 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 48 A C 2.122 179.798 177.584 0.154 0.000 1.170 48 A CA 1.955 54.091 52.037 0.164 0.000 0.636 48 A CB -1.446 17.599 19.000 0.075 0.000 0.810 48 A HN 0.508 nan 8.150 nan 0.000 0.448 49 S N -0.417 115.320 115.700 0.062 0.000 2.440 49 S HA -0.126 4.344 4.470 -0.001 0.000 0.238 49 S C 1.680 176.266 174.600 -0.024 0.000 1.010 49 S CA 1.204 59.422 58.200 0.029 0.000 0.972 49 S CB -0.430 62.777 63.200 0.012 0.000 0.774 49 S HN 0.389 nan 8.310 nan 0.000 0.501 50 V N 0.057 119.908 119.914 -0.106 0.000 2.568 50 V HA -0.170 3.950 4.120 -0.001 0.000 0.253 50 V C 1.151 176.969 176.094 -0.460 0.000 1.072 50 V CA 1.485 63.588 62.300 -0.329 0.000 1.084 50 V CB -0.732 30.773 31.823 -0.530 0.000 0.676 50 V HN 0.601 nan 8.190 nan 0.000 0.469 51 Y N -1.031 119.281 120.300 0.021 0.000 2.524 51 Y HA 0.496 5.045 4.550 -0.001 0.000 0.266 51 Y C 0.348 176.263 175.900 0.025 0.000 1.180 51 Y CA -0.274 57.841 58.100 0.025 0.000 1.244 51 Y CB 0.147 38.620 38.460 0.023 0.000 1.125 51 Y HN 0.112 nan 8.280 nan 0.000 0.524 52 L N 1.424 122.706 121.223 0.098 0.000 2.377 52 L HA 0.420 4.759 4.340 -0.001 0.000 0.270 52 L C -0.564 176.335 176.870 0.047 0.000 0.991 52 L CA -0.678 54.209 54.840 0.079 0.000 0.851 52 L CB 1.535 43.637 42.059 0.072 0.000 1.218 52 L HN -0.060 nan 8.230 nan 0.000 0.420 53 K N 2.686 123.116 120.400 0.050 0.000 2.205 53 K HA 0.286 4.605 4.320 -0.001 0.000 0.279 53 K C 0.468 177.090 176.600 0.038 0.000 1.027 53 K CA -0.831 55.478 56.287 0.037 0.000 0.932 53 K CB 1.786 34.309 32.500 0.038 0.000 1.032 53 K HN 0.340 nan 8.250 nan 0.000 0.466 54 K N 1.792 122.210 120.400 0.030 0.000 2.074 54 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 54 K C 0.755 177.374 176.600 0.031 0.000 1.048 54 K CA 1.921 58.226 56.287 0.030 0.000 0.926 54 K CB -0.236 32.279 32.500 0.024 0.000 0.713 54 K HN 0.728 nan 8.250 nan 0.000 0.444 55 D N 0.219 120.637 120.400 0.029 0.000 2.370 55 D HA 0.075 4.714 4.640 -0.001 0.000 0.230 55 D C -0.239 176.081 176.300 0.033 0.000 1.143 55 D CA -0.054 53.963 54.000 0.029 0.000 0.834 55 D CB 0.020 40.834 40.800 0.023 0.000 0.944 55 D HN -0.050 nan 8.370 nan 0.000 0.504 56 K N 0.935 121.359 120.400 0.041 0.000 2.318 56 K HA 0.417 4.737 4.320 -0.001 0.000 0.249 56 K C -2.708 173.924 176.600 0.054 0.000 0.942 56 K CA -2.252 54.063 56.287 0.048 0.000 0.808 56 K CB 2.370 34.904 32.500 0.055 0.000 1.189 56 K HN -0.044 nan 8.250 nan 0.000 0.428 57 P HA 0.085 nan 4.420 nan 0.000 0.274 57 P C -0.806 176.538 177.300 0.075 0.000 1.246 57 P CA -0.282 62.856 63.100 0.063 0.000 0.795 57 P CB 0.737 32.474 31.700 0.062 0.000 1.006 58 T N 1.879 116.480 114.554 0.079 0.000 2.812 58 T HA 0.371 4.720 4.350 -0.001 0.000 0.282 58 T C -0.416 174.345 174.700 0.101 0.000 0.990 58 T CA -0.323 61.827 62.100 0.083 0.000 0.960 58 T CB 0.595 69.503 68.868 0.068 0.000 0.948 58 T HN 0.191 nan 8.240 nan 0.000 0.438 59 L N 5.274 126.568 121.223 0.119 0.000 2.272 59 L HA 0.626 4.966 4.340 -0.001 0.000 0.289 59 L C -1.019 175.938 176.870 0.146 0.000 1.032 59 L CA -0.424 54.528 54.840 0.185 0.000 0.810 59 L CB 0.305 42.491 42.059 0.210 0.000 1.205 59 L HN 0.609 nan 8.230 nan 0.000 0.422 60 I N 4.937 125.569 120.570 0.103 0.000 2.433 60 I HA 0.400 4.569 4.170 -0.001 0.000 0.292 60 I C -0.298 175.575 176.117 -0.406 0.000 1.001 60 I CA -0.764 60.421 61.300 -0.193 0.000 1.119 60 I CB 1.651 39.446 38.000 -0.342 0.000 1.289 60 I HN 0.518 nan 8.210 nan 0.000 0.438 61 K N 6.546 126.497 120.400 -0.748 0.000 2.293 61 K HA 0.491 4.811 4.320 -0.001 0.000 0.267 61 K C -1.434 174.775 176.600 -0.651 0.000 1.010 61 K CA -0.468 55.139 56.287 -1.133 0.000 0.875 61 K CB 0.849 32.399 32.500 -1.583 0.000 1.106 61 K HN 0.315 nan 8.250 nan 0.000 0.450 62 F N 5.469 125.255 119.950 -0.273 0.000 2.404 62 F HA 0.450 4.977 4.527 -0.001 0.000 0.345 62 F C 0.173 175.899 175.800 -0.124 0.000 1.110 62 F CA -0.069 57.879 58.000 -0.086 0.000 1.130 62 F CB 0.739 39.816 39.000 0.128 0.000 1.129 62 F HN 0.502 nan 8.300 nan 0.000 0.500 63 W N 1.478 122.447 121.300 -0.552 0.000 2.961 63 W HA 0.872 5.532 4.660 -0.001 0.000 0.368 63 W C -2.063 173.749 176.519 -1.177 0.000 1.213 63 W CA -1.884 54.917 57.345 -0.907 0.000 1.173 63 W CB 1.204 30.347 29.460 -0.529 0.000 1.487 63 W HN 0.713 nan 8.180 nan 0.000 0.585 64 A N 0.562 122.810 122.820 -0.953 0.000 2.572 64 A HA 0.512 4.832 4.320 -0.001 0.000 0.295 64 A C 0.635 177.915 177.584 -0.507 0.000 1.072 64 A CA 0.115 51.574 52.037 -0.963 0.000 0.691 64 A CB 1.340 19.679 19.000 -1.103 0.000 1.291 64 A HN 1.087 nan 8.150 nan 0.000 0.404 65 S N 0.710 116.179 115.700 -0.385 0.000 2.399 65 S HA -0.157 4.312 4.470 -0.001 0.000 0.231 65 S C 1.456 175.915 174.600 -0.235 0.000 1.022 65 S CA 1.709 59.701 58.200 -0.347 0.000 0.983 65 S CB -0.597 61.974 63.200 -1.049 0.000 0.803 65 S HN 1.186 nan 8.310 nan 0.000 0.480 66 W N 0.634 121.864 121.300 -0.118 0.000 2.800 66 W HA 0.353 5.013 4.660 -0.001 0.000 0.249 66 W C 0.646 177.181 176.519 0.027 0.000 1.294 66 W CA -0.546 56.767 57.345 -0.054 0.000 1.402 66 W CB -1.234 28.202 29.460 -0.040 0.000 1.126 66 W HN 0.324 nan 8.180 nan 0.000 0.652 67 C N 6.400 125.465 119.300 -0.392 0.000 2.349 67 C HA 0.215 4.674 4.460 -0.001 0.000 0.348 67 C C 0.263 175.225 174.990 -0.045 0.000 1.223 67 C CA -1.985 56.862 59.018 -0.284 0.000 1.746 67 C CB 0.294 27.675 27.740 -0.598 0.000 2.360 67 C HN 0.054 nan 8.230 nan 0.000 0.533 68 P HA -0.150 nan 4.420 nan 0.000 0.218 68 P C 1.591 178.904 177.300 0.020 0.000 1.148 68 P CA 1.569 64.703 63.100 0.056 0.000 0.822 68 P CB 0.119 31.867 31.700 0.079 0.000 0.784 69 L N -0.592 120.640 121.223 0.013 0.000 2.017 69 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 69 L C 3.024 179.866 176.870 -0.048 0.000 1.073 69 L CA 1.667 56.507 54.840 0.001 0.000 0.745 69 L CB -1.330 40.746 42.059 0.029 0.000 0.894 69 L HN 0.052 nan 8.230 nan 0.000 0.432 70 C N -0.134 119.125 119.300 -0.069 0.000 2.432 70 C HA -0.138 4.322 4.460 -0.001 0.000 0.277 70 C C 2.775 177.646 174.990 -0.197 0.000 1.249 70 C CA 0.413 59.353 59.018 -0.131 0.000 1.725 70 C CB -0.837 26.878 27.740 -0.041 0.000 2.028 70 C HN 0.425 nan 8.230 nan 0.000 0.477 71 L N 1.738 122.918 121.223 -0.072 0.000 2.046 71 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 71 L C 2.680 179.486 176.870 -0.107 0.000 1.077 71 L CA 2.057 56.872 54.840 -0.042 0.000 0.747 71 L CB -0.828 41.290 42.059 0.099 0.000 0.896 71 L HN 0.487 nan 8.230 nan 0.000 0.432 72 S N -1.126 114.527 115.700 -0.077 0.000 2.547 72 S HA -0.122 4.348 4.470 -0.001 0.000 0.235 72 S C 1.381 175.896 174.600 -0.143 0.000 0.980 72 S CA 0.836 58.991 58.200 -0.075 0.000 0.941 72 S CB -0.186 62.993 63.200 -0.034 0.000 0.763 72 S HN 0.524 nan 8.310 nan 0.000 0.532 73 E N 0.049 120.109 120.200 -0.232 0.000 2.526 73 E HA 0.325 4.674 4.350 -0.001 0.000 0.208 73 E C 1.353 177.666 176.600 -0.478 0.000 0.997 73 E CA -0.170 56.042 56.400 -0.314 0.000 0.961 73 E CB 0.099 29.633 29.700 -0.277 0.000 1.030 73 E HN 0.430 nan 8.360 nan 0.000 0.483 74 L N 0.435 121.299 121.223 -0.598 0.000 2.042 74 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 74 L C 2.459 178.832 176.870 -0.829 0.000 1.076 74 L CA 1.628 55.910 54.840 -0.929 0.000 0.749 74 L CB -0.543 40.723 42.059 -1.320 0.000 0.893 74 L HN 0.261 nan 8.230 nan 0.000 0.432 75 G N -1.115 107.383 108.800 -0.502 0.000 2.402 75 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.216 75 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.216 75 G C 1.502 176.297 174.900 -0.176 0.000 1.162 75 G CA 0.676 45.720 45.100 -0.094 0.000 0.777 75 G HN 0.417 nan 8.290 nan 0.000 0.539 76 Q N -0.070 119.551 119.800 -0.299 0.000 2.084 76 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 76 Q C 2.491 178.078 176.000 -0.689 0.000 0.978 76 Q CA 1.891 57.432 55.803 -0.436 0.000 0.844 76 Q CB -0.321 28.108 28.738 -0.515 0.000 0.898 76 Q HN 0.409 nan 8.270 nan 0.000 0.426 77 T N 0.875 115.042 114.554 -0.645 0.000 2.867 77 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 77 T C 1.512 176.079 174.700 -0.221 0.000 1.057 77 T CA 1.410 63.206 62.100 -0.507 0.000 1.136 77 T CB -0.164 68.436 68.868 -0.447 0.000 0.874 77 T HN 0.454 nan 8.240 nan 0.000 0.466 78 E N 1.240 121.323 120.200 -0.194 0.000 2.072 78 E HA -0.185 4.165 4.350 -0.001 0.000 0.191 78 E C 2.252 178.884 176.600 0.053 0.000 0.985 78 E CA 1.060 57.438 56.400 -0.036 0.000 0.801 78 E CB -0.063 29.665 29.700 0.048 0.000 0.750 78 E HN 0.447 nan 8.360 nan 0.000 0.452 79 K N -0.103 120.325 120.400 0.045 0.000 2.032 79 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 79 K C 1.882 178.679 176.600 0.327 0.000 1.048 79 K CA 1.730 58.111 56.287 0.158 0.000 0.927 79 K CB -0.264 32.327 32.500 0.151 0.000 0.712 79 K HN 0.169 nan 8.250 nan 0.000 0.441 80 W N 0.670 122.016 121.300 0.077 0.000 2.335 80 W HA -0.084 4.575 4.660 -0.000 0.000 0.311 80 W C 2.499 179.081 176.519 0.106 0.000 1.213 80 W CA 1.161 58.564 57.345 0.096 0.000 1.274 80 W CB -1.216 28.120 29.460 -0.205 0.000 1.148 80 W HN 0.300 nan 8.180 nan 0.000 0.498 81 A N -0.393 122.587 122.820 0.266 0.000 2.024 81 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 81 A C 1.881 179.583 177.584 0.196 0.000 1.164 81 A CA 1.578 53.724 52.037 0.182 0.000 0.643 81 A CB -0.445 18.615 19.000 0.100 0.000 0.806 81 A HN 0.270 nan 8.150 nan 0.000 0.451 82 Q N -0.204 119.715 119.800 0.199 0.000 2.282 82 Q HA 0.082 4.422 4.340 -0.001 0.000 0.206 82 Q C -0.375 175.730 176.000 0.174 0.000 0.878 82 Q CA -0.029 55.873 55.803 0.165 0.000 0.944 82 Q CB 0.210 29.027 28.738 0.131 0.000 1.100 82 Q HN 0.621 nan 8.270 nan 0.000 0.509 83 D N 0.101 120.648 120.400 0.245 0.000 2.308 83 D HA 0.214 4.853 4.640 -0.001 0.000 0.251 83 D C 0.710 177.089 176.300 0.131 0.000 1.127 83 D CA 0.009 54.131 54.000 0.203 0.000 0.876 83 D CB 1.604 42.577 40.800 0.287 0.000 1.176 83 D HN 0.063 nan 8.370 nan 0.000 0.446 84 A N 4.863 127.710 122.820 0.044 0.000 2.024 84 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 84 A C 1.941 179.471 177.584 -0.090 0.000 1.164 84 A CA 1.326 53.362 52.037 -0.002 0.000 0.643 84 A CB -0.241 18.750 19.000 -0.016 0.000 0.806 84 A HN 0.687 nan 8.150 nan 0.000 0.451 85 K N -1.527 118.742 120.400 -0.218 0.000 2.218 85 K HA -0.151 4.169 4.320 -0.001 0.000 0.205 85 K C 0.262 176.465 176.600 -0.661 0.000 1.046 85 K CA 1.464 57.444 56.287 -0.511 0.000 0.933 85 K CB -0.249 31.760 32.500 -0.818 0.000 0.728 85 K HN 0.590 nan 8.250 nan 0.000 0.454 86 F N -0.071 119.845 119.950 -0.057 0.000 2.668 86 F HA 0.094 4.621 4.527 -0.000 0.000 0.301 86 F C 1.736 177.537 175.800 0.002 0.000 1.106 86 F CA -0.334 57.641 58.000 -0.042 0.000 1.289 86 F CB 0.108 39.090 39.000 -0.031 0.000 1.006 86 F HN -0.071 nan 8.300 nan 0.000 0.535 87 S N -0.564 115.191 115.700 0.093 0.000 2.440 87 S HA -0.207 4.262 4.470 -0.001 0.000 0.238 87 S C 2.052 176.695 174.600 0.072 0.000 1.010 87 S CA 1.326 59.574 58.200 0.081 0.000 0.972 87 S CB -0.801 62.422 63.200 0.037 0.000 0.774 87 S HN 0.400 nan 8.310 nan 0.000 0.501 88 S N 0.865 116.601 115.700 0.060 0.000 2.607 88 S HA 0.589 5.058 4.470 -0.001 0.000 0.224 88 S C 0.494 175.138 174.600 0.073 0.000 0.969 88 S CA -0.062 58.169 58.200 0.051 0.000 0.927 88 S CB -0.356 62.861 63.200 0.028 0.000 0.772 88 S HN 0.924 nan 8.310 nan 0.000 0.533 89 A N 1.068 123.952 122.820 0.106 0.000 2.515 89 A HA 0.692 5.011 4.320 -0.001 0.000 0.296 89 A C -0.856 176.798 177.584 0.118 0.000 1.094 89 A CA -1.011 51.091 52.037 0.108 0.000 0.718 89 A CB 0.832 19.904 19.000 0.121 0.000 1.307 89 A HN 0.257 nan 8.150 nan 0.000 0.408 90 N N 0.383 119.145 118.700 0.104 0.000 2.530 90 N HA 0.440 5.179 4.740 -0.001 0.000 0.277 90 N C -1.209 174.365 175.510 0.108 0.000 1.168 90 N CA 0.017 53.132 53.050 0.108 0.000 0.979 90 N CB 1.667 40.212 38.487 0.097 0.000 1.141 90 N HN 0.590 nan 8.380 nan 0.000 0.459 91 L N 3.244 124.531 121.223 0.106 0.000 2.446 91 L HA 0.530 4.869 4.340 -0.001 0.000 0.268 91 L C -0.768 176.117 176.870 0.025 0.000 0.975 91 L CA -0.555 54.337 54.840 0.086 0.000 0.848 91 L CB 0.718 42.837 42.059 0.100 0.000 1.225 91 L HN 0.553 nan 8.230 nan 0.000 0.410 92 I N 0.939 121.488 120.570 -0.036 0.000 3.145 92 I HA 0.793 4.962 4.170 -0.001 0.000 0.313 92 I C -0.579 175.410 176.117 -0.214 0.000 1.122 92 I CA -0.524 60.699 61.300 -0.128 0.000 0.987 92 I CB 2.601 40.533 38.000 -0.113 0.000 1.236 92 I HN 0.503 nan 8.210 nan 0.000 0.453 93 T N 0.229 114.648 114.554 -0.224 0.000 2.907 93 T HA 0.775 5.125 4.350 -0.001 0.000 0.292 93 T C -0.964 173.608 174.700 -0.213 0.000 1.043 93 T CA -0.693 61.272 62.100 -0.226 0.000 1.003 93 T CB 1.888 70.714 68.868 -0.070 0.000 1.084 93 T HN 0.536 nan 8.240 nan 0.000 0.483 94 V N 1.652 121.363 119.914 -0.338 0.000 2.531 94 V HA 0.788 4.908 4.120 -0.001 0.000 0.301 94 V C 0.144 175.930 176.094 -0.513 0.000 1.034 94 V CA -0.823 61.245 62.300 -0.387 0.000 0.865 94 V CB 1.281 32.825 31.823 -0.465 0.000 0.995 94 V HN 1.350 nan 8.190 nan 0.000 0.424 95 A N 3.369 125.796 122.820 -0.655 0.000 2.324 95 A HA 0.836 5.156 4.320 -0.001 0.000 0.330 95 A C -0.012 177.156 177.584 -0.694 0.000 1.165 95 A CA -0.502 50.910 52.037 -1.040 0.000 0.813 95 A CB 1.357 19.426 19.000 -1.552 0.000 1.197 95 A HN 0.725 nan 8.150 nan 0.000 0.484 96 S N 3.530 118.911 115.700 -0.533 0.000 2.406 96 S HA 0.420 4.890 4.470 -0.001 0.000 0.224 96 S C -2.811 171.666 174.600 -0.206 0.000 1.426 96 S CA -0.894 57.153 58.200 -0.254 0.000 1.179 96 S CB 0.659 63.871 63.200 0.020 0.000 1.042 96 S HN 0.535 nan 8.310 nan 0.000 0.479 97 P HA 0.152 nan 4.420 nan 0.000 0.265 97 P C 1.066 178.354 177.300 -0.020 0.000 1.187 97 P CA 0.967 63.968 63.100 -0.164 0.000 0.766 97 P CB 0.320 31.947 31.700 -0.121 0.000 0.820 98 G N 1.150 109.962 108.800 0.020 0.000 2.166 98 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.260 98 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.260 98 G C -0.234 174.724 174.900 0.096 0.000 0.986 98 G CA -0.092 45.033 45.100 0.043 0.000 0.683 98 G HN 0.530 nan 8.290 nan 0.000 0.527 99 F N -0.103 119.802 119.950 -0.075 0.000 2.565 99 F HA 0.654 5.181 4.527 -0.001 0.000 0.313 99 F C 0.749 176.519 175.800 -0.049 0.000 1.091 99 F CA -1.206 56.746 58.000 -0.080 0.000 0.915 99 F CB 1.028 39.987 39.000 -0.067 0.000 1.208 99 F HN 0.211 nan 8.300 nan 0.000 0.453 100 L N 8.366 128.990 121.223 -0.998 0.000 3.762 100 L HA -0.353 3.986 4.340 -0.001 0.000 0.460 100 L C -0.032 176.641 176.870 -0.329 0.000 1.255 100 L CA 1.006 55.352 54.840 -0.823 0.000 0.783 100 L CB -1.485 40.225 42.059 -0.582 0.000 1.600 100 L HN 0.953 nan 8.230 nan 0.000 0.862 101 H N -2.864 116.112 119.070 -0.158 0.000 3.211 101 H HA -0.180 4.375 4.556 -0.001 0.000 0.240 101 H C 0.951 176.285 175.328 0.009 0.000 1.148 101 H CA 1.223 57.138 56.048 -0.221 0.000 1.160 101 H CB -0.893 28.457 29.762 -0.687 0.000 1.232 101 H HN 0.696 nan 8.280 nan 0.000 0.321 102 E N 2.052 122.373 120.200 0.203 0.000 2.349 102 E HA 0.342 4.692 4.350 -0.001 0.000 0.265 102 E C 0.014 176.670 176.600 0.094 0.000 1.064 102 E CA -0.539 55.977 56.400 0.193 0.000 0.886 102 E CB 0.760 30.482 29.700 0.036 0.000 1.036 102 E HN 0.223 nan 8.360 nan 0.000 0.413 103 K N 2.647 123.111 120.400 0.105 0.000 2.469 103 K HA -0.010 4.309 4.320 -0.001 0.000 0.274 103 K C 0.171 176.833 176.600 0.103 0.000 0.983 103 K CA 0.193 56.544 56.287 0.106 0.000 0.974 103 K CB 0.157 32.749 32.500 0.152 0.000 0.913 103 K HN 0.516 nan 8.250 nan 0.000 0.493 104 K N 1.221 121.672 120.400 0.084 0.000 2.276 104 K HA -0.005 4.314 4.320 -0.001 0.000 0.259 104 K C -0.298 176.362 176.600 0.099 0.000 1.001 104 K CA -0.568 55.760 56.287 0.069 0.000 0.927 104 K CB 0.391 32.923 32.500 0.053 0.000 0.969 104 K HN 0.423 nan 8.250 nan 0.000 0.490 105 D N -0.008 120.434 120.400 0.070 0.000 2.506 105 D HA 0.124 4.764 4.640 -0.001 0.000 0.234 105 D C 1.157 177.523 176.300 0.109 0.000 1.143 105 D CA 2.264 56.315 54.000 0.084 0.000 0.871 105 D CB 0.368 41.194 40.800 0.043 0.000 1.190 105 D HN 0.753 nan 8.370 nan 0.000 0.459 106 G N 3.392 112.278 108.800 0.143 0.000 3.206 106 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.217 106 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.217 106 G C 1.217 176.208 174.900 0.151 0.000 1.350 106 G CA 0.495 45.671 45.100 0.126 0.000 0.836 106 G HN 0.581 nan 8.290 nan 0.000 0.548 107 D N 0.162 120.654 120.400 0.154 0.000 2.144 107 D HA 0.076 4.716 4.640 -0.001 0.000 0.199 107 D C 1.894 178.337 176.300 0.237 0.000 0.984 107 D CA 1.420 55.518 54.000 0.164 0.000 0.834 107 D CB -0.257 40.623 40.800 0.133 0.000 0.955 107 D HN 0.406 nan 8.370 nan 0.000 0.465 108 F N 1.377 121.404 119.950 0.129 0.000 2.084 108 F HA -0.200 4.326 4.527 -0.001 0.000 0.296 108 F C 2.165 178.150 175.800 0.309 0.000 1.111 108 F CA 1.393 59.508 58.000 0.190 0.000 1.224 108 F CB -0.344 38.696 39.000 0.066 0.000 0.991 108 F HN -0.174 nan 8.300 nan 0.000 0.471 109 Q N 0.758 120.709 119.800 0.253 0.000 2.135 109 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 109 Q C 2.097 178.134 176.000 0.061 0.000 0.981 109 Q CA 2.154 58.043 55.803 0.143 0.000 0.856 109 Q CB -0.318 28.544 28.738 0.207 0.000 0.902 109 Q HN 0.438 nan 8.270 nan 0.000 0.425 110 K N -0.934 119.519 120.400 0.090 0.000 2.097 110 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 110 K C 1.777 178.397 176.600 0.033 0.000 1.050 110 K CA 1.272 57.594 56.287 0.057 0.000 0.938 110 K CB -0.300 32.249 32.500 0.082 0.000 0.718 110 K HN 0.321 nan 8.250 nan 0.000 0.442 111 W N 0.682 121.930 121.300 -0.087 0.000 2.379 111 W HA -0.245 4.415 4.660 -0.001 0.000 0.307 111 W C 1.991 178.440 176.519 -0.115 0.000 1.200 111 W CA 1.185 58.476 57.345 -0.091 0.000 1.297 111 W CB -0.483 28.925 29.460 -0.086 0.000 1.140 111 W HN 0.084 nan 8.180 nan 0.000 0.507 112 Y N 1.416 121.390 120.300 -0.545 0.000 2.352 112 Y HA -0.037 4.512 4.550 -0.001 0.000 0.292 112 Y C 2.320 177.911 175.900 -0.516 0.000 1.136 112 Y CA 1.951 59.551 58.100 -0.832 0.000 1.227 112 Y CB -0.961 37.158 38.460 -0.568 0.000 0.991 112 Y HN 0.023 nan 8.280 nan 0.000 0.545 113 A N -0.240 122.371 122.820 -0.349 0.000 2.131 113 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 113 A C 2.363 179.718 177.584 -0.381 0.000 1.158 113 A CA 1.450 53.304 52.037 -0.304 0.000 0.665 113 A CB -1.439 17.479 19.000 -0.137 0.000 0.795 113 A HN 0.550 nan 8.150 nan 0.000 0.460 114 G N -1.371 107.147 108.800 -0.470 0.000 2.712 114 G HA2 0.340 4.299 3.960 -0.001 0.000 0.212 114 G HA3 0.340 4.299 3.960 -0.001 0.000 0.212 114 G C 0.450 175.071 174.900 -0.465 0.000 1.142 114 G CA 0.143 44.999 45.100 -0.407 0.000 0.789 114 G HN 0.324 nan 8.290 nan 0.000 0.535 115 L N -0.570 120.263 121.223 -0.650 0.000 2.416 115 L HA 0.521 4.860 4.340 -0.001 0.000 0.263 115 L C -0.183 176.332 176.870 -0.592 0.000 1.065 115 L CA -0.873 53.618 54.840 -0.582 0.000 0.798 115 L CB 1.423 43.143 42.059 -0.565 0.000 1.267 115 L HN 0.011 nan 8.230 nan 0.000 0.467 116 N N -0.386 117.904 118.700 -0.683 0.000 2.648 116 N HA 0.328 5.067 4.740 -0.001 0.000 0.261 116 N C -1.854 173.118 175.510 -0.897 0.000 1.138 116 N CA -0.222 52.446 53.050 -0.636 0.000 0.804 116 N CB 0.232 38.437 38.487 -0.471 0.000 1.237 116 N HN 0.385 nan 8.380 nan 0.000 0.532 117 Y N 3.254 123.445 120.300 -0.181 0.000 2.512 117 Y HA 0.342 4.891 4.550 -0.001 0.000 0.326 117 Y C -1.619 174.261 175.900 -0.034 0.000 1.008 117 Y CA -1.441 56.606 58.100 -0.088 0.000 1.139 117 Y CB 1.239 39.663 38.460 -0.059 0.000 1.137 117 Y HN 0.424 nan 8.280 nan 0.000 0.630 118 P HA -0.224 nan 4.420 nan 0.000 0.217 118 P C 0.856 178.206 177.300 0.084 0.000 1.148 118 P CA 1.554 64.678 63.100 0.040 0.000 0.828 118 P CB 0.586 32.285 31.700 -0.003 0.000 0.783 119 K N -0.827 119.625 120.400 0.087 0.000 2.387 119 K HA 0.167 4.487 4.320 -0.001 0.000 0.198 119 K C 0.548 177.184 176.600 0.061 0.000 1.022 119 K CA -0.563 55.781 56.287 0.094 0.000 1.128 119 K CB -0.232 32.324 32.500 0.092 0.000 0.853 119 K HN 0.196 nan 8.250 nan 0.000 0.523 120 L N 2.496 123.751 121.223 0.053 0.000 2.257 120 L HA 0.347 4.687 4.340 -0.001 0.000 0.290 120 L C -2.698 174.102 176.870 -0.116 0.000 1.044 120 L CA -2.017 52.809 54.840 -0.022 0.000 0.810 120 L CB 1.075 43.132 42.059 -0.002 0.000 1.193 120 L HN -0.179 nan 8.230 nan 0.000 0.425 121 P HA 0.172 nan 4.420 nan 0.000 0.276 121 P C -1.205 175.934 177.300 -0.269 0.000 1.253 121 P CA -0.070 62.694 63.100 -0.559 0.000 0.766 121 P CB 0.950 32.176 31.700 -0.790 0.000 0.845 122 V N 5.519 125.328 119.914 -0.175 0.000 2.305 122 V HA 0.137 4.257 4.120 -0.001 0.000 0.275 122 V C 0.123 176.169 176.094 -0.079 0.000 1.020 122 V CA -0.656 61.599 62.300 -0.074 0.000 0.811 122 V CB 1.601 33.368 31.823 -0.093 0.000 1.031 122 V HN 0.236 nan 8.190 nan 0.000 0.439 123 V N 4.184 124.028 119.914 -0.117 0.000 2.530 123 V HA 0.377 4.497 4.120 -0.001 0.000 0.282 123 V C 0.807 176.809 176.094 -0.154 0.000 1.048 123 V CA -0.142 62.097 62.300 -0.101 0.000 0.997 123 V CB 1.761 33.520 31.823 -0.107 0.000 0.987 123 V HN 0.940 nan 8.190 nan 0.000 0.477 124 T N 0.270 114.753 114.554 -0.119 0.000 2.767 124 T HA 0.433 4.782 4.350 -0.001 0.000 0.284 124 T C -0.577 174.028 174.700 -0.157 0.000 0.973 124 T CA -0.709 61.275 62.100 -0.193 0.000 0.996 124 T CB 1.364 70.167 68.868 -0.108 0.000 0.927 124 T HN 0.602 nan 8.240 nan 0.000 0.456 125 D N 3.128 123.409 120.400 -0.198 0.000 2.460 125 D HA 0.176 4.815 4.640 -0.001 0.000 0.268 125 D C -0.124 176.084 176.300 -0.154 0.000 1.153 125 D CA -0.598 53.312 54.000 -0.150 0.000 0.929 125 D CB 0.187 40.906 40.800 -0.136 0.000 1.015 125 D HN 0.577 nan 8.370 nan 0.000 0.502 126 N N 1.890 120.521 118.700 -0.116 0.000 2.374 126 N HA 0.202 4.941 4.740 -0.001 0.000 0.269 126 N C 1.332 176.791 175.510 -0.085 0.000 1.310 126 N CA 1.804 54.803 53.050 -0.085 0.000 0.877 126 N CB 0.259 38.717 38.487 -0.048 0.000 1.096 126 N HN 0.612 nan 8.380 nan 0.000 0.484 127 G N 2.141 110.903 108.800 -0.064 0.000 2.213 127 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.236 127 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.236 127 G C 0.708 175.453 174.900 -0.258 0.000 0.991 127 G CA 0.227 45.288 45.100 -0.065 0.000 0.629 127 G HN 1.614 nan 8.290 nan 0.000 0.517 128 G N -0.597 107.983 108.800 -0.366 0.000 2.314 128 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.292 128 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.292 128 G C 1.023 175.512 174.900 -0.684 0.000 1.059 128 G CA 1.415 46.054 45.100 -0.769 0.000 0.982 128 G HN 1.444 nan 8.290 nan 0.000 0.505 129 T N 0.281 114.626 114.554 -0.349 0.000 2.684 129 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 129 T C 2.596 177.171 174.700 -0.209 0.000 1.036 129 T CA 1.532 63.489 62.100 -0.238 0.000 1.148 129 T CB -0.094 68.690 68.868 -0.139 0.000 0.863 129 T HN 0.515 nan 8.240 nan 0.000 0.436 130 I N 1.247 121.728 120.570 -0.149 0.000 2.202 130 I HA -0.154 4.016 4.170 -0.001 0.000 0.242 130 I C 2.983 179.003 176.117 -0.161 0.000 1.091 130 I CA 1.073 62.338 61.300 -0.058 0.000 1.368 130 I CB -0.602 37.463 38.000 0.107 0.000 1.058 130 I HN 0.190 nan 8.210 nan 0.000 0.410 131 A N 0.468 123.115 122.820 -0.288 0.000 1.908 131 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 131 A C 2.270 179.658 177.584 -0.326 0.000 1.181 131 A CA 1.807 53.575 52.037 -0.448 0.000 0.627 131 A CB -0.689 18.089 19.000 -0.370 0.000 0.818 131 A HN 0.492 nan 8.150 nan 0.000 0.445 132 Q N -0.984 118.593 119.800 -0.371 0.000 2.079 132 Q HA -0.132 4.208 4.340 -0.001 0.000 0.200 132 Q C 2.471 178.396 176.000 -0.124 0.000 0.974 132 Q CA 1.557 57.249 55.803 -0.185 0.000 0.840 132 Q CB -0.283 28.336 28.738 -0.198 0.000 0.898 132 Q HN 0.663 nan 8.270 nan 0.000 0.430 133 S N 0.467 116.088 115.700 -0.132 0.000 2.383 133 S HA -0.098 4.372 4.470 -0.001 0.000 0.229 133 S C 1.668 176.226 174.600 -0.070 0.000 1.030 133 S CA 0.974 59.127 58.200 -0.078 0.000 1.002 133 S CB -0.043 63.123 63.200 -0.057 0.000 0.829 133 S HN 0.310 nan 8.310 nan 0.000 0.467 134 L N 0.903 122.060 121.223 -0.111 0.000 2.592 134 L HA 0.263 4.602 4.340 -0.001 0.000 0.227 134 L C 0.791 177.595 176.870 -0.111 0.000 1.127 134 L CA 0.250 55.027 54.840 -0.105 0.000 0.884 134 L CB -0.611 41.357 42.059 -0.153 0.000 1.065 134 L HN 0.377 nan 8.230 nan 0.000 0.457 135 N N 0.857 119.494 118.700 -0.105 0.000 2.758 135 N HA -0.191 4.549 4.740 -0.001 0.000 0.248 135 N C -0.289 175.164 175.510 -0.096 0.000 1.076 135 N CA 0.179 53.186 53.050 -0.071 0.000 0.696 135 N CB -0.768 37.692 38.487 -0.044 0.000 0.979 135 N HN 0.070 nan 8.380 nan 0.000 0.550 136 I N 0.769 121.240 120.570 -0.165 0.000 2.533 136 I HA 0.059 4.228 4.170 -0.001 0.000 0.284 136 I C 1.617 177.646 176.117 -0.148 0.000 1.109 136 I CA 0.767 61.940 61.300 -0.212 0.000 1.412 136 I CB 0.920 38.665 38.000 -0.424 0.000 1.396 136 I HN 0.487 nan 8.210 nan 0.000 0.543 137 S N 4.379 119.973 115.700 -0.178 0.000 2.679 137 S HA 0.196 4.665 4.470 -0.001 0.000 0.258 137 S C 0.099 174.547 174.600 -0.253 0.000 1.068 137 S CA -0.296 57.787 58.200 -0.195 0.000 1.115 137 S CB 0.665 63.802 63.200 -0.106 0.000 1.078 137 S HN 0.391 nan 8.310 nan 0.000 0.603 138 V N 1.467 121.232 119.914 -0.248 0.000 2.914 138 V HA 0.750 4.869 4.120 -0.001 0.000 0.314 138 V C -2.185 173.799 176.094 -0.183 0.000 1.084 138 V CA -0.928 61.273 62.300 -0.166 0.000 0.963 138 V CB 2.047 33.865 31.823 -0.009 0.000 1.025 138 V HN 0.392 nan 8.190 nan 0.000 0.432 139 Y N 5.327 125.673 120.300 0.076 0.000 2.425 139 Y HA 0.687 5.237 4.550 -0.001 0.000 0.344 139 Y C -2.086 173.821 175.900 0.011 0.000 0.969 139 Y CA -2.629 55.476 58.100 0.009 0.000 1.052 139 Y CB 1.873 40.247 38.460 -0.143 0.000 1.215 139 Y HN 0.521 nan 8.280 nan 0.000 0.451 140 P HA 0.462 nan 4.420 nan 0.000 0.279 140 P C -0.905 176.566 177.300 0.286 0.000 1.276 140 P CA -0.425 62.826 63.100 0.253 0.000 0.801 140 P CB 1.725 33.486 31.700 0.102 0.000 1.127 141 S N -1.303 114.556 115.700 0.265 0.000 2.556 141 S HA 0.517 4.987 4.470 -0.001 0.000 0.271 141 S C -1.729 173.038 174.600 0.278 0.000 1.135 141 S CA -0.308 58.080 58.200 0.312 0.000 0.858 141 S CB 0.759 64.098 63.200 0.232 0.000 1.114 141 S HN 0.386 nan 8.310 nan 0.000 0.468 142 W N 1.246 122.704 121.300 0.263 0.000 2.819 142 W HA 0.778 5.437 4.660 -0.001 0.000 0.337 142 W C -0.311 176.354 176.519 0.242 0.000 1.077 142 W CA -0.514 56.979 57.345 0.246 0.000 1.226 142 W CB 1.626 31.179 29.460 0.154 0.000 1.419 142 W HN 0.759 nan 8.180 nan 0.000 0.502 143 A N 2.825 125.935 122.820 0.482 0.000 2.386 143 A HA 0.824 5.143 4.320 -0.001 0.000 0.311 143 A C -2.119 175.629 177.584 0.272 0.000 1.068 143 A CA -0.758 51.493 52.037 0.356 0.000 0.743 143 A CB 1.418 20.672 19.000 0.425 0.000 1.258 143 A HN 0.646 nan 8.150 nan 0.000 0.429 144 L N 3.752 125.095 121.223 0.200 0.000 2.298 144 L HA 0.596 4.935 4.340 -0.001 0.000 0.284 144 L C -1.140 175.802 176.870 0.120 0.000 1.013 144 L CA -0.429 54.502 54.840 0.152 0.000 0.824 144 L CB 1.055 43.187 42.059 0.121 0.000 1.221 144 L HN 0.538 nan 8.230 nan 0.000 0.418 145 I N 4.704 125.338 120.570 0.108 0.000 2.336 145 I HA 0.414 4.584 4.170 -0.001 0.000 0.292 145 I C 1.075 177.236 176.117 0.072 0.000 0.991 145 I CA -0.425 60.927 61.300 0.088 0.000 1.227 145 I CB 0.942 38.993 38.000 0.085 0.000 1.366 145 I HN 0.695 nan 8.210 nan 0.000 0.466 146 G N 5.076 113.913 108.800 0.062 0.000 2.614 146 G HA2 0.082 4.041 3.960 -0.001 0.000 0.239 146 G HA3 0.082 4.041 3.960 -0.001 0.000 0.239 146 G C 1.025 175.954 174.900 0.049 0.000 1.240 146 G CA -0.417 44.714 45.100 0.051 0.000 0.842 146 G HN 0.842 nan 8.290 nan 0.000 0.584 147 K N -0.094 120.333 120.400 0.044 0.000 2.218 147 K HA -0.128 4.191 4.320 -0.001 0.000 0.205 147 K C 0.677 177.300 176.600 0.038 0.000 1.046 147 K CA 1.729 58.041 56.287 0.041 0.000 0.933 147 K CB 0.067 32.589 32.500 0.036 0.000 0.728 147 K HN 0.290 nan 8.250 nan 0.000 0.454 148 D N 0.017 120.438 120.400 0.035 0.000 2.349 148 D HA 0.061 4.701 4.640 -0.001 0.000 0.224 148 D C 1.118 177.440 176.300 0.036 0.000 1.029 148 D CA 1.028 55.047 54.000 0.032 0.000 0.879 148 D CB 0.753 41.569 40.800 0.026 0.000 0.906 148 D HN 0.575 nan 8.370 nan 0.000 0.528 149 G N 1.323 110.149 108.800 0.043 0.000 2.195 149 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.224 149 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.224 149 G C -0.079 174.850 174.900 0.049 0.000 0.990 149 G CA 0.068 45.197 45.100 0.049 0.000 0.639 149 G HN 0.422 nan 8.290 nan 0.000 0.514 150 D N 1.018 121.444 120.400 0.044 0.000 2.304 150 D HA 0.392 5.032 4.640 -0.001 0.000 0.250 150 D C 0.489 176.821 176.300 0.052 0.000 1.107 150 D CA -0.494 53.532 54.000 0.043 0.000 0.885 150 D CB 2.039 42.859 40.800 0.035 0.000 1.192 150 D HN 0.154 nan 8.370 nan 0.000 0.436 151 V N 2.627 122.574 119.914 0.054 0.000 2.479 151 V HA -0.039 4.080 4.120 -0.001 0.000 0.281 151 V C 1.311 177.440 176.094 0.058 0.000 1.031 151 V CA 0.206 62.545 62.300 0.065 0.000 1.038 151 V CB 0.498 32.359 31.823 0.063 0.000 0.981 151 V HN 0.555 nan 8.190 nan 0.000 0.478 152 Q N 3.352 123.191 119.800 0.066 0.000 2.396 152 Q HA 0.274 4.614 4.340 -0.001 0.000 0.220 152 Q C 0.726 176.763 176.000 0.061 0.000 0.900 152 Q CA 0.082 55.919 55.803 0.057 0.000 0.925 152 Q CB 0.818 29.588 28.738 0.054 0.000 1.065 152 Q HN 0.594 nan 8.270 nan 0.000 0.535 153 R N 0.380 120.928 120.500 0.080 0.000 2.604 153 R HA 0.435 4.774 4.340 -0.001 0.000 0.261 153 R C -2.217 174.154 176.300 0.118 0.000 1.080 153 R CA -0.135 56.016 56.100 0.085 0.000 0.917 153 R CB 1.174 31.521 30.300 0.079 0.000 1.252 153 R HN -0.016 nan 8.270 nan 0.000 0.456 154 I N 4.281 124.916 120.570 0.110 0.000 2.447 154 I HA 0.440 4.609 4.170 -0.001 0.000 0.287 154 I C -0.741 175.458 176.117 0.137 0.000 1.023 154 I CA -1.186 60.196 61.300 0.135 0.000 1.083 154 I CB 2.195 40.246 38.000 0.086 0.000 1.245 154 I HN 0.235 nan 8.210 nan 0.000 0.434 155 V N 6.406 126.439 119.914 0.200 0.000 2.417 155 V HA 0.349 4.468 4.120 -0.001 0.000 0.291 155 V C 0.049 176.277 176.094 0.225 0.000 1.024 155 V CA -0.891 61.522 62.300 0.189 0.000 0.861 155 V CB 1.733 33.669 31.823 0.189 0.000 0.985 155 V HN 0.619 nan 8.190 nan 0.000 0.436 156 K N 3.351 123.846 120.400 0.158 0.000 2.205 156 K HA 0.665 4.985 4.320 -0.001 0.000 0.279 156 K C 0.605 177.311 176.600 0.176 0.000 1.027 156 K CA 0.453 56.830 56.287 0.149 0.000 0.932 156 K CB 1.397 33.949 32.500 0.088 0.000 1.032 156 K HN 1.118 nan 8.250 nan 0.000 0.466 157 G N 1.460 110.386 108.800 0.209 0.000 2.710 157 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.668 157 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.668 157 G C -0.626 174.458 174.900 0.306 0.000 1.320 157 G CA -0.978 44.248 45.100 0.210 0.000 0.860 157 G HN 0.489 nan 8.290 nan 0.000 0.538 158 S N -0.452 115.398 115.700 0.250 0.000 2.585 158 S HA 0.634 5.103 4.470 -0.001 0.000 0.273 158 S C 0.774 175.495 174.600 0.202 0.000 1.339 158 S CA 0.499 58.875 58.200 0.294 0.000 1.028 158 S CB 0.660 63.969 63.200 0.181 0.000 0.906 158 S HN 1.329 nan 8.310 nan 0.000 0.528 159 I N -0.417 120.242 120.570 0.148 0.000 2.828 159 I HA 0.678 4.847 4.170 -0.001 0.000 0.302 159 I C -0.746 175.464 176.117 0.156 0.000 1.101 159 I CA -1.234 60.063 61.300 -0.005 0.000 1.031 159 I CB 2.184 39.984 38.000 -0.332 0.000 1.231 159 I HN 0.578 nan 8.210 nan 0.000 0.427 160 N N 1.905 120.686 118.700 0.135 0.000 2.530 160 N HA 0.236 4.976 4.740 -0.001 0.000 0.283 160 N C 0.483 176.059 175.510 0.110 0.000 1.238 160 N CA -0.674 52.532 53.050 0.261 0.000 0.971 160 N CB 0.682 39.257 38.487 0.146 0.000 1.195 160 N HN 0.844 nan 8.380 nan 0.000 0.583 161 E N -0.470 119.800 120.200 0.117 0.000 2.070 161 E HA -0.295 4.055 4.350 -0.001 0.000 0.197 161 E C 1.652 178.132 176.600 -0.201 0.000 1.004 161 E CA 1.789 58.036 56.400 -0.255 0.000 0.805 161 E CB -0.392 29.271 29.700 -0.062 0.000 0.744 161 E HN 0.669 nan 8.360 nan 0.000 0.451 162 A N 0.629 123.392 122.820 -0.094 0.000 1.908 162 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 162 A C 2.071 179.596 177.584 -0.098 0.000 1.181 162 A CA 1.826 53.811 52.037 -0.088 0.000 0.627 162 A CB -0.563 18.409 19.000 -0.046 0.000 0.818 162 A HN 0.375 nan 8.150 nan 0.000 0.445 163 Q N -0.816 118.926 119.800 -0.097 0.000 2.119 163 Q HA -0.009 4.331 4.340 -0.001 0.000 0.201 163 Q C 2.378 178.278 176.000 -0.167 0.000 0.972 163 Q CA 1.146 56.885 55.803 -0.106 0.000 0.847 163 Q CB -0.339 28.346 28.738 -0.088 0.000 0.903 163 Q HN 0.688 nan 8.270 nan 0.000 0.433 164 A N 0.831 123.492 122.820 -0.266 0.000 1.930 164 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 164 A C 2.031 179.568 177.584 -0.078 0.000 1.175 164 A CA 0.940 52.775 52.037 -0.336 0.000 0.627 164 A CB -0.533 18.014 19.000 -0.756 0.000 0.815 164 A HN 0.269 nan 8.150 nan 0.000 0.443 165 L N -0.860 120.328 121.223 -0.057 0.000 2.093 165 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 165 L C 3.061 179.892 176.870 -0.065 0.000 1.085 165 L CA 0.921 55.717 54.840 -0.074 0.000 0.755 165 L CB -0.491 41.458 42.059 -0.184 0.000 0.904 165 L HN 0.439 nan 8.230 nan 0.000 0.435 166 A N -0.014 122.765 122.820 -0.070 0.000 1.898 166 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 166 A C 2.188 179.752 177.584 -0.033 0.000 1.181 166 A CA 1.399 53.406 52.037 -0.050 0.000 0.620 166 A CB -0.644 18.327 19.000 -0.048 0.000 0.819 166 A HN 0.298 nan 8.150 nan 0.000 0.442 167 L N -0.149 121.050 121.223 -0.041 0.000 2.042 167 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 167 L C 2.021 178.895 176.870 0.007 0.000 1.076 167 L CA 1.696 56.524 54.840 -0.020 0.000 0.749 167 L CB -0.371 41.660 42.059 -0.047 0.000 0.893 167 L HN 0.342 nan 8.230 nan 0.000 0.432 168 I N -0.657 119.921 120.570 0.013 0.000 2.406 168 I HA -0.175 3.994 4.170 -0.001 0.000 0.249 168 I C 2.621 178.746 176.117 0.013 0.000 1.122 168 I CA 1.068 62.389 61.300 0.035 0.000 1.431 168 I CB -1.176 36.868 38.000 0.073 0.000 1.087 168 I HN 0.410 nan 8.210 nan 0.000 0.424 169 R N 0.791 121.286 120.500 -0.008 0.000 2.073 169 R HA -0.151 4.189 4.340 -0.001 0.000 0.234 169 R C -0.007 176.290 176.300 -0.005 0.000 1.134 169 R CA 1.608 57.699 56.100 -0.015 0.000 0.952 169 R CB 0.195 30.477 30.300 -0.030 0.000 0.850 169 R HN 0.234 nan 8.270 nan 0.000 0.433 170 D N -1.833 118.566 120.400 -0.001 0.000 2.613 170 D HA 0.217 4.857 4.640 -0.001 0.000 0.230 170 D C -2.271 174.035 176.300 0.011 0.000 1.365 170 D CA -2.146 51.857 54.000 0.005 0.000 0.976 170 D CB 2.143 42.943 40.800 0.000 0.000 1.415 170 D HN -0.196 nan 8.370 nan 0.000 0.589 171 P HA -0.076 nan 4.420 nan 0.000 0.218 171 P C 0.473 177.789 177.300 0.028 0.000 1.146 171 P CA 0.936 64.054 63.100 0.031 0.000 0.813 171 P CB 0.292 32.014 31.700 0.037 0.000 0.778 172 N N -1.777 116.935 118.700 0.020 0.000 2.205 172 N HA 0.154 4.893 4.740 -0.001 0.000 0.201 172 N C 0.559 176.077 175.510 0.013 0.000 1.128 172 N CA -0.035 53.027 53.050 0.019 0.000 0.867 172 N CB 0.139 38.636 38.487 0.017 0.000 0.996 172 N HN 0.037 nan 8.380 nan 0.000 0.503 173 A N 0.775 123.600 122.820 0.008 0.000 2.448 173 A HA 0.075 4.395 4.320 -0.001 0.000 0.239 173 A C 0.044 177.629 177.584 0.002 0.000 1.080 173 A CA 0.143 52.181 52.037 0.002 0.000 0.779 173 A CB 0.266 19.263 19.000 -0.005 0.000 1.026 173 A HN 0.075 nan 8.150 nan 0.000 0.499 174 D N 1.881 122.280 120.400 -0.001 0.000 2.393 174 D HA 0.329 4.968 4.640 -0.001 0.000 0.232 174 D C 0.502 176.798 176.300 -0.007 0.000 1.192 174 D CA 0.177 54.177 54.000 -0.000 0.000 0.882 174 D CB 0.564 41.365 40.800 0.001 0.000 1.038 174 D HN 0.385 nan 8.370 nan 0.000 0.499 175 L N 0.000 121.218 121.223 -0.009 0.000 2.949 175 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 175 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 175 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502