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 2uy6_1_C DATA FIRST_RESID 20 DATA SEQUENCE APcSISQKSA DQSIDFGQLS KSFLEAGGVS KPMDLDIELV NcDITAFKGG DATA SEQUENCE NGAKKGTVKL AFTGPIVNGH SDELDTNGGT GLAIVVQGAG KNVVFDGSEG DATA SEQUENCE DANTLKDGEN VLHYTAVVKK SSAVGAAVTE GAFSAVANFN LTYQ 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.301 177.584 -0.472 0.000 1.274 20 A CA 0.000 51.849 52.037 -0.313 0.000 0.836 20 A CB 0.000 18.890 19.000 -0.183 0.000 0.831 21 P HA -0.037 nan 4.420 nan 0.000 0.216 21 P C 0.699 177.727 177.300 -0.454 0.000 1.157 21 P CA 1.810 64.431 63.100 -0.798 0.000 0.880 21 P CB -0.063 30.850 31.700 -1.312 0.000 0.791 22 c N -2.685 115.665 118.600 -0.416 0.000 3.082 22 c HA 0.763 5.333 4.570 0.000 0.000 0.384 22 c C -0.135 173.932 174.090 -0.039 0.000 1.832 22 c CA -0.282 55.983 56.329 -0.107 0.000 1.605 22 c CB 1.157 43.710 42.510 0.072 0.000 2.303 22 c HN 0.244 nan 8.230 nan 0.000 0.473 23 S N 0.112 115.828 115.700 0.028 0.000 2.543 23 S HA 0.563 5.033 4.470 0.000 0.000 0.273 23 S C -1.217 173.421 174.600 0.064 0.000 1.152 23 S CA -0.532 57.694 58.200 0.043 0.000 0.910 23 S CB 0.424 63.632 63.200 0.013 0.000 1.105 23 S HN 0.516 nan 8.310 nan 0.000 0.465 24 I N 3.530 124.152 120.570 0.087 0.000 2.752 24 I HA 0.149 4.320 4.170 0.000 0.000 0.287 24 I C 1.438 177.601 176.117 0.075 0.000 1.188 24 I CA 0.273 61.633 61.300 0.100 0.000 1.427 24 I CB 0.374 38.468 38.000 0.156 0.000 1.365 24 I HN 1.005 nan 8.210 nan 0.000 0.585 25 S N 5.845 121.586 115.700 0.068 0.000 2.562 25 S HA 0.030 4.501 4.470 0.000 0.000 0.281 25 S C 0.952 175.587 174.600 0.060 0.000 1.333 25 S CA -0.390 57.842 58.200 0.053 0.000 1.052 25 S CB 1.427 64.654 63.200 0.046 0.000 0.884 25 S HN 0.625 nan 8.310 nan 0.000 0.506 26 Q N 1.717 121.544 119.800 0.045 0.000 2.173 26 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 26 Q C 1.887 177.916 176.000 0.049 0.000 0.989 26 Q CA 1.952 57.779 55.803 0.041 0.000 0.872 26 Q CB -0.230 28.525 28.738 0.029 0.000 0.909 26 Q HN 0.902 nan 8.270 nan 0.000 0.420 27 K N -0.706 119.723 120.400 0.049 0.000 2.167 27 K HA -0.015 4.305 4.320 0.000 0.000 0.203 27 K C 1.994 178.638 176.600 0.073 0.000 1.052 27 K CA 1.073 57.390 56.287 0.051 0.000 0.956 27 K CB 0.208 32.732 32.500 0.040 0.000 0.735 27 K HN 0.011 nan 8.250 nan 0.000 0.451 28 S N 0.422 116.176 115.700 0.089 0.000 2.446 28 S HA 0.012 4.482 4.470 0.000 0.000 0.225 28 S C 1.856 176.597 174.600 0.235 0.000 1.016 28 S CA 0.705 58.980 58.200 0.125 0.000 0.943 28 S CB 0.185 63.439 63.200 0.090 0.000 0.786 28 S HN 0.431 nan 8.310 nan 0.000 0.508 29 A N 1.019 123.955 122.820 0.193 0.000 1.972 29 A HA -0.081 4.239 4.320 0.000 0.000 0.219 29 A C 1.065 178.724 177.584 0.124 0.000 1.169 29 A CA 1.315 53.464 52.037 0.187 0.000 0.635 29 A CB -0.057 18.995 19.000 0.087 0.000 0.810 29 A HN 0.373 nan 8.150 nan 0.000 0.446 30 D N -0.333 120.131 120.400 0.107 0.000 2.346 30 D HA 0.298 4.938 4.640 0.000 0.000 0.255 30 D C -0.761 175.589 176.300 0.084 0.000 1.276 30 D CA -0.337 53.706 54.000 0.073 0.000 0.941 30 D CB 0.318 41.137 40.800 0.033 0.000 1.199 30 D HN 0.639 nan 8.370 nan 0.000 0.537 31 Q N 0.339 120.206 119.800 0.113 0.000 2.416 31 Q HA 0.799 5.139 4.340 0.000 0.000 0.279 31 Q C -1.023 175.017 176.000 0.066 0.000 1.101 31 Q CA -1.006 54.847 55.803 0.084 0.000 0.830 31 Q CB 1.989 30.782 28.738 0.091 0.000 1.402 31 Q HN 0.030 nan 8.270 nan 0.000 0.445 32 S N 0.700 116.419 115.700 0.032 0.000 2.526 32 S HA 0.645 5.115 4.470 0.000 0.000 0.293 32 S C -0.843 173.736 174.600 -0.034 0.000 1.092 32 S CA -0.675 57.532 58.200 0.011 0.000 0.980 32 S CB 0.937 64.142 63.200 0.008 0.000 1.048 32 S HN 0.511 nan 8.310 nan 0.000 0.483 33 I N 2.144 122.672 120.570 -0.071 0.000 2.466 33 I HA 0.368 4.538 4.170 0.000 0.000 0.289 33 I C -1.135 174.834 176.117 -0.247 0.000 1.026 33 I CA -0.535 60.637 61.300 -0.213 0.000 1.078 33 I CB 1.894 39.704 38.000 -0.316 0.000 1.249 33 I HN 0.439 nan 8.210 nan 0.000 0.429 34 D N 5.625 125.867 120.400 -0.263 0.000 2.440 34 D HA 0.303 4.943 4.640 0.000 0.000 0.239 34 D C 0.198 176.384 176.300 -0.190 0.000 1.084 34 D CA -0.336 53.580 54.000 -0.140 0.000 0.843 34 D CB 1.028 41.798 40.800 -0.050 0.000 1.097 34 D HN 0.281 nan 8.370 nan 0.000 0.531 35 F N 2.107 122.071 119.950 0.023 0.000 2.710 35 F HA 0.222 4.749 4.527 0.000 0.000 0.298 35 F C 1.974 177.782 175.800 0.014 0.000 1.137 35 F CA 0.753 58.763 58.000 0.018 0.000 1.444 35 F CB 0.050 39.062 39.000 0.019 0.000 1.111 35 F HN 0.607 nan 8.300 nan 0.000 0.580 36 G N 0.350 109.249 108.800 0.165 0.000 2.584 36 G HA2 -0.289 3.672 3.960 0.000 0.000 0.229 36 G HA3 -0.289 3.672 3.960 0.000 0.000 0.229 36 G C -0.557 174.407 174.900 0.106 0.000 1.320 36 G CA -0.548 44.614 45.100 0.103 0.000 0.891 36 G HN 0.274 nan 8.290 nan 0.000 0.573 37 Q N 0.006 119.846 119.800 0.066 0.000 2.296 37 Q HA 0.635 4.975 4.340 0.000 0.000 0.257 37 Q C -0.196 175.825 176.000 0.035 0.000 0.942 37 Q CA -0.483 55.354 55.803 0.057 0.000 0.939 37 Q CB 0.453 29.213 28.738 0.036 0.000 1.198 37 Q HN 0.519 nan 8.270 nan 0.000 0.429 38 L N 1.747 122.998 121.223 0.047 0.000 2.319 38 L HA 0.478 4.818 4.340 0.000 0.000 0.267 38 L C -0.066 176.827 176.870 0.038 0.000 1.011 38 L CA -0.929 53.925 54.840 0.024 0.000 0.818 38 L CB 2.025 44.110 42.059 0.043 0.000 1.316 38 L HN 0.512 nan 8.230 nan 0.000 0.432 39 S N 0.638 116.360 115.700 0.037 0.000 2.499 39 S HA 0.103 4.573 4.470 0.000 0.000 0.275 39 S C 0.932 175.597 174.600 0.109 0.000 1.257 39 S CA -0.442 57.799 58.200 0.068 0.000 1.050 39 S CB 0.802 64.041 63.200 0.064 0.000 0.937 39 S HN 0.720 nan 8.310 nan 0.000 0.490 40 K N 3.807 124.250 120.400 0.072 0.000 2.044 40 K HA -0.116 4.204 4.320 0.000 0.000 0.210 40 K C 2.037 178.669 176.600 0.052 0.000 1.049 40 K CA 2.041 58.359 56.287 0.051 0.000 0.927 40 K CB -0.495 32.030 32.500 0.042 0.000 0.713 40 K HN 0.637 nan 8.250 nan 0.000 0.443 41 S N 0.528 116.269 115.700 0.067 0.000 2.359 41 S HA -0.190 4.280 4.470 0.000 0.000 0.223 41 S C 1.545 176.196 174.600 0.086 0.000 1.039 41 S CA 1.605 59.843 58.200 0.063 0.000 1.042 41 S CB -0.564 62.677 63.200 0.069 0.000 0.915 41 S HN 0.447 nan 8.310 nan 0.000 0.439 42 F N 2.085 122.019 119.950 -0.026 0.000 2.065 42 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 42 F C 1.805 177.577 175.800 -0.047 0.000 1.112 42 F CA 1.282 59.263 58.000 -0.032 0.000 1.212 42 F CB -0.500 38.484 39.000 -0.028 0.000 0.975 42 F HN 0.089 nan 8.300 nan 0.000 0.476 43 L N 0.622 121.850 121.223 0.008 0.000 1.994 43 L HA -0.198 4.142 4.340 0.000 0.000 0.208 43 L C 2.454 179.222 176.870 -0.170 0.000 1.071 43 L CA 2.059 56.818 54.840 -0.134 0.000 0.745 43 L CB -1.656 40.372 42.059 -0.052 0.000 0.892 43 L HN 0.203 nan 8.230 nan 0.000 0.431 44 E N -0.206 119.934 120.200 -0.100 0.000 2.209 44 E HA -0.142 4.208 4.350 0.000 0.000 0.196 44 E C 1.697 178.232 176.600 -0.109 0.000 0.993 44 E CA 1.135 57.480 56.400 -0.091 0.000 0.819 44 E CB -0.115 29.555 29.700 -0.050 0.000 0.745 44 E HN 0.381 nan 8.360 nan 0.000 0.477 45 A N -1.018 121.721 122.820 -0.134 0.000 2.370 45 A HA 0.490 4.810 4.320 0.000 0.000 0.238 45 A C 1.484 178.947 177.584 -0.202 0.000 1.289 45 A CA 0.589 52.544 52.037 -0.137 0.000 0.885 45 A CB -0.599 18.338 19.000 -0.104 0.000 0.961 45 A HN 0.390 nan 8.150 nan 0.000 0.499 46 G N -1.510 107.143 108.800 -0.245 0.000 2.157 46 G HA2 -0.060 3.901 3.960 0.000 0.000 0.248 46 G HA3 -0.060 3.901 3.960 0.000 0.000 0.248 46 G C 0.731 175.380 174.900 -0.418 0.000 0.979 46 G CA 0.137 45.077 45.100 -0.266 0.000 0.650 46 G HN 1.435 nan 8.290 nan 0.000 0.529 47 G N -0.815 107.536 108.800 -0.748 0.000 2.491 47 G HA2 0.557 4.517 3.960 0.000 0.000 0.242 47 G HA3 0.557 4.517 3.960 0.000 0.000 0.242 47 G C -0.091 174.317 174.900 -0.820 0.000 1.266 47 G CA 0.458 44.664 45.100 -1.491 0.000 0.844 47 G HN 1.022 nan 8.290 nan 0.000 0.571 48 V N 1.461 121.165 119.914 -0.350 0.000 2.604 48 V HA 0.461 4.582 4.120 0.000 0.000 0.305 48 V C 0.710 176.992 176.094 0.314 0.000 1.043 48 V CA -0.598 61.709 62.300 0.012 0.000 0.888 48 V CB 1.649 33.458 31.823 -0.023 0.000 0.995 48 V HN 1.131 nan 8.190 nan 0.000 0.429 49 S N 4.277 120.088 115.700 0.185 0.000 2.596 49 S HA 0.275 4.745 4.470 0.000 0.000 0.260 49 S C 0.111 174.794 174.600 0.138 0.000 1.336 49 S CA -0.516 57.774 58.200 0.150 0.000 0.993 49 S CB 0.301 63.502 63.200 0.001 0.000 0.923 49 S HN 0.834 nan 8.310 nan 0.000 0.567 50 K N 0.719 121.203 120.400 0.140 0.000 2.319 50 K HA 0.323 4.644 4.320 0.000 0.000 0.265 50 K C -2.520 174.200 176.600 0.200 0.000 1.000 50 K CA -1.338 55.030 56.287 0.135 0.000 0.943 50 K CB -0.434 32.128 32.500 0.104 0.000 0.950 50 K HN 0.448 nan 8.250 nan 0.000 0.485 51 P HA 0.176 nan 4.420 nan 0.000 0.276 51 P C -0.767 176.632 177.300 0.165 0.000 1.244 51 P CA -0.365 62.848 63.100 0.187 0.000 0.801 51 P CB 0.908 32.682 31.700 0.124 0.000 1.006 52 M N 1.014 120.705 119.600 0.151 0.000 2.446 52 M HA 0.262 4.743 4.480 0.000 0.000 0.294 52 M C -0.712 175.590 176.300 0.004 0.000 1.158 52 M CA -0.623 54.679 55.300 0.004 0.000 0.899 52 M CB 2.095 34.544 32.600 -0.252 0.000 1.687 52 M HN 0.229 nan 8.290 nan 0.000 0.455 53 D N 2.755 123.158 120.400 0.006 0.000 2.424 53 D HA 0.331 4.971 4.640 0.000 0.000 0.244 53 D C -0.643 175.645 176.300 -0.020 0.000 1.134 53 D CA 0.245 54.253 54.000 0.014 0.000 0.881 53 D CB 1.098 41.955 40.800 0.096 0.000 1.191 53 D HN 0.444 nan 8.370 nan 0.000 0.445 54 L N 2.872 124.070 121.223 -0.042 0.000 2.427 54 L HA 0.275 4.615 4.340 0.000 0.000 0.264 54 L C -1.487 175.399 176.870 0.027 0.000 0.989 54 L CA -0.659 54.176 54.840 -0.009 0.000 0.865 54 L CB 0.970 43.018 42.059 -0.018 0.000 1.209 54 L HN 0.165 nan 8.230 nan 0.000 0.430 55 D N 5.700 126.128 120.400 0.047 0.000 2.256 55 D HA 0.456 5.097 4.640 0.000 0.000 0.246 55 D C -0.277 176.038 176.300 0.026 0.000 1.042 55 D CA -0.235 53.815 54.000 0.083 0.000 0.841 55 D CB 2.961 43.828 40.800 0.111 0.000 1.223 55 D HN 0.271 nan 8.370 nan 0.000 0.470 56 I N 1.871 122.447 120.570 0.010 0.000 2.328 56 I HA 0.157 4.327 4.170 0.000 0.000 0.287 56 I C 0.318 176.433 176.117 -0.003 0.000 1.012 56 I CA -0.468 60.786 61.300 -0.078 0.000 1.195 56 I CB 0.884 38.750 38.000 -0.225 0.000 1.350 56 I HN 0.144 nan 8.210 nan 0.000 0.464 57 E N 7.057 127.268 120.200 0.019 0.000 2.115 57 E HA 0.449 4.799 4.350 0.000 0.000 0.282 57 E C -0.815 175.808 176.600 0.037 0.000 0.987 57 E CA -0.529 55.890 56.400 0.032 0.000 0.797 57 E CB 1.785 31.507 29.700 0.037 0.000 1.086 57 E HN 0.438 nan 8.360 nan 0.000 0.397 58 L N 4.214 125.458 121.223 0.035 0.000 2.264 58 L HA 0.380 4.721 4.340 0.000 0.000 0.289 58 L C 0.137 177.028 176.870 0.035 0.000 1.044 58 L CA -0.881 53.987 54.840 0.046 0.000 0.807 58 L CB 0.714 42.807 42.059 0.057 0.000 1.192 58 L HN 0.359 nan 8.230 nan 0.000 0.425 59 V N 0.262 120.195 119.914 0.031 0.000 3.096 59 V HA 0.519 4.639 4.120 0.000 0.000 0.319 59 V C 0.413 176.510 176.094 0.005 0.000 1.103 59 V CA -1.024 61.287 62.300 0.018 0.000 1.016 59 V CB 1.672 33.505 31.823 0.018 0.000 1.090 59 V HN 0.876 nan 8.190 nan 0.000 0.449 60 N N -0.630 118.069 118.700 -0.002 0.000 2.707 60 N HA -0.181 4.559 4.740 0.000 0.000 0.253 60 N C 0.024 175.515 175.510 -0.031 0.000 0.998 60 N CA 1.066 54.108 53.050 -0.013 0.000 0.751 60 N CB -1.480 36.999 38.487 -0.013 0.000 0.920 60 N HN 0.872 nan 8.380 nan 0.000 0.539 61 c N 0.479 119.062 118.600 -0.029 0.000 2.593 61 c HA 0.176 4.746 4.570 0.000 0.000 0.409 61 c C 1.227 175.281 174.090 -0.059 0.000 1.304 61 c CA -0.456 55.839 56.329 -0.057 0.000 2.007 61 c CB 0.820 43.311 42.510 -0.031 0.000 2.614 61 c HN 0.296 nan 8.230 nan 0.000 0.585 62 D N 1.890 122.232 120.400 -0.097 0.000 2.441 62 D HA 0.322 4.962 4.640 0.000 0.000 0.287 62 D C 0.592 176.857 176.300 -0.057 0.000 1.198 62 D CA -0.328 53.637 54.000 -0.058 0.000 0.894 62 D CB 0.286 41.059 40.800 -0.046 0.000 1.070 62 D HN 0.324 nan 8.370 nan 0.000 0.499 63 I N 1.473 122.025 120.570 -0.029 0.000 2.439 63 I HA -0.028 4.143 4.170 0.000 0.000 0.251 63 I C 2.764 178.957 176.117 0.125 0.000 1.139 63 I CA 1.444 62.768 61.300 0.040 0.000 1.438 63 I CB -0.720 37.312 38.000 0.052 0.000 1.085 63 I HN 0.445 nan 8.210 nan 0.000 0.427 64 T N 0.068 114.664 114.554 0.071 0.000 2.635 64 T HA -0.181 4.169 4.350 0.000 0.000 0.267 64 T C 1.930 176.681 174.700 0.084 0.000 1.040 64 T CA 2.076 64.217 62.100 0.067 0.000 1.156 64 T CB -0.693 68.198 68.868 0.038 0.000 0.863 64 T HN 0.315 nan 8.240 nan 0.000 0.430 65 A N -0.524 122.344 122.820 0.081 0.000 2.248 65 A HA 0.345 4.665 4.320 0.000 0.000 0.210 65 A C 1.400 179.086 177.584 0.170 0.000 1.174 65 A CA -0.045 52.045 52.037 0.088 0.000 0.750 65 A CB -0.735 18.299 19.000 0.056 0.000 0.780 65 A HN 0.646 nan 8.150 nan 0.000 0.478 66 F N 0.533 120.471 119.950 -0.020 0.000 2.913 66 F HA 0.281 4.809 4.527 0.000 0.000 0.306 66 F C 1.407 177.202 175.800 -0.007 0.000 1.205 66 F CA 0.272 58.260 58.000 -0.020 0.000 1.359 66 F CB -0.215 38.775 39.000 -0.016 0.000 1.260 66 F HN 0.208 nan 8.300 nan 0.000 0.545 67 K N 1.069 121.487 120.400 0.030 0.000 3.010 67 K HA 0.432 4.752 4.320 0.000 0.000 0.211 67 K C 0.380 176.946 176.600 -0.056 0.000 1.146 67 K CA 0.160 56.429 56.287 -0.030 0.000 1.070 67 K CB 0.374 32.879 32.500 0.008 0.000 0.908 67 K HN 0.370 nan 8.250 nan 0.000 0.463 68 G N 0.433 109.170 108.800 -0.105 0.000 4.232 68 G HA2 0.514 4.474 3.960 0.000 0.000 0.304 68 G HA3 0.514 4.474 3.960 0.000 0.000 0.304 68 G C 0.462 175.289 174.900 -0.121 0.000 1.295 68 G CA -0.117 44.931 45.100 -0.086 0.000 1.398 68 G HN 1.351 nan 8.290 nan 0.000 0.571 69 G N 1.324 110.062 108.800 -0.103 0.000 3.017 69 G HA2 -0.142 3.818 3.960 0.000 0.000 0.680 69 G HA3 -0.142 3.818 3.960 0.000 0.000 0.680 69 G C 0.378 175.205 174.900 -0.123 0.000 1.179 69 G CA -0.202 44.839 45.100 -0.099 0.000 1.142 69 G HN 0.963 nan 8.290 nan 0.000 0.489 70 N N 0.300 118.950 118.700 -0.084 0.000 2.680 70 N HA 0.134 4.874 4.740 0.000 0.000 0.197 70 N C 2.041 177.508 175.510 -0.071 0.000 1.288 70 N CA 1.590 54.595 53.050 -0.075 0.000 0.924 70 N CB 0.195 38.658 38.487 -0.041 0.000 1.025 70 N HN 0.858 nan 8.380 nan 0.000 0.447 71 G N -0.178 108.573 108.800 -0.082 0.000 2.448 71 G HA2 -0.129 3.831 3.960 0.000 0.000 0.219 71 G HA3 -0.129 3.831 3.960 0.000 0.000 0.219 71 G C 0.676 175.533 174.900 -0.072 0.000 1.127 71 G CA 0.287 45.349 45.100 -0.064 0.000 0.766 71 G HN 0.599 nan 8.290 nan 0.000 0.552 72 A N 0.787 123.527 122.820 -0.134 0.000 2.701 72 A HA 0.466 4.786 4.320 0.000 0.000 0.290 72 A C 1.157 178.722 177.584 -0.031 0.000 1.534 72 A CA 0.766 52.712 52.037 -0.151 0.000 1.137 72 A CB -1.143 17.604 19.000 -0.422 0.000 1.032 72 A HN 0.772 nan 8.150 nan 0.000 0.580 73 K N 1.926 122.333 120.400 0.011 0.000 2.036 73 K HA 0.437 4.757 4.320 0.000 0.000 0.246 73 K C 1.006 177.650 176.600 0.073 0.000 1.148 73 K CA 1.491 57.799 56.287 0.036 0.000 1.200 73 K CB -1.991 30.530 32.500 0.035 0.000 0.964 73 K HN 2.463 nan 8.250 nan 0.000 0.364 74 K N -0.566 119.877 120.400 0.072 0.000 1.662 74 K HA -0.051 4.269 4.320 0.000 0.000 0.637 74 K C 0.991 177.702 176.600 0.185 0.000 1.779 74 K CA 1.248 57.596 56.287 0.101 0.000 1.097 74 K CB -1.500 31.044 32.500 0.073 0.000 1.876 74 K HN 2.071 nan 8.250 nan 0.000 0.629 75 G N 1.912 110.820 108.800 0.180 0.000 3.714 75 G HA2 0.503 4.464 3.960 0.000 0.000 0.276 75 G HA3 0.503 4.464 3.960 0.000 0.000 0.276 75 G C 0.508 175.505 174.900 0.161 0.000 1.058 75 G CA 0.928 46.164 45.100 0.226 0.000 1.700 75 G HN 1.602 nan 8.290 nan 0.000 0.605 76 T N -2.040 112.615 114.554 0.170 0.000 2.918 76 T HA 0.656 5.006 4.350 0.000 0.000 0.283 76 T C -0.371 174.363 174.700 0.056 0.000 1.001 76 T CA -0.962 61.192 62.100 0.090 0.000 1.041 76 T CB 2.571 71.479 68.868 0.066 0.000 1.028 76 T HN 0.345 nan 8.240 nan 0.000 0.511 77 V N 1.149 121.029 119.914 -0.058 0.000 2.808 77 V HA 0.594 4.714 4.120 0.000 0.000 0.308 77 V C -1.422 174.566 176.094 -0.176 0.000 1.099 77 V CA -0.918 61.237 62.300 -0.241 0.000 0.920 77 V CB 2.070 33.630 31.823 -0.438 0.000 1.014 77 V HN 0.990 nan 8.190 nan 0.000 0.425 78 K N 5.940 126.227 120.400 -0.188 0.000 2.323 78 K HA 0.580 4.901 4.320 0.000 0.000 0.259 78 K C -1.074 175.439 176.600 -0.144 0.000 0.947 78 K CA -0.540 55.679 56.287 -0.113 0.000 0.819 78 K CB 2.387 34.850 32.500 -0.062 0.000 1.109 78 K HN 0.645 nan 8.250 nan 0.000 0.429 79 L N 2.008 123.163 121.223 -0.112 0.000 2.322 79 L HA 0.687 5.027 4.340 0.000 0.000 0.279 79 L C -1.089 175.679 176.870 -0.171 0.000 1.036 79 L CA -0.335 54.400 54.840 -0.175 0.000 0.807 79 L CB 1.368 43.307 42.059 -0.200 0.000 1.226 79 L HN 0.804 nan 8.230 nan 0.000 0.433 80 A N 4.105 126.789 122.820 -0.227 0.000 2.371 80 A HA 0.726 5.046 4.320 0.000 0.000 0.311 80 A C -1.511 175.935 177.584 -0.231 0.000 1.068 80 A CA -0.427 51.522 52.037 -0.148 0.000 0.744 80 A CB 0.947 19.915 19.000 -0.054 0.000 1.239 80 A HN 0.604 nan 8.150 nan 0.000 0.435 81 F N 0.871 120.805 119.950 -0.028 0.000 2.492 81 F HA 0.704 5.232 4.527 0.001 0.000 0.327 81 F C 0.917 176.778 175.800 0.102 0.000 1.079 81 F CA 0.099 58.123 58.000 0.040 0.000 0.967 81 F CB 2.800 41.728 39.000 -0.120 0.000 1.169 81 F HN 0.647 nan 8.300 nan 0.000 0.472 82 T N -0.471 114.324 114.554 0.402 0.000 2.909 82 T HA 0.923 5.273 4.350 0.000 0.000 0.299 82 T C -0.553 174.329 174.700 0.303 0.000 1.073 82 T CA -0.790 61.486 62.100 0.294 0.000 0.999 82 T CB 1.807 70.765 68.868 0.150 0.000 1.098 82 T HN 1.137 nan 8.240 nan 0.000 0.477 83 G N 1.444 110.380 108.800 0.225 0.000 2.316 83 G HA2 0.558 4.518 3.960 0.000 0.000 0.296 83 G HA3 0.558 4.518 3.960 0.000 0.000 0.296 83 G C -3.353 171.576 174.900 0.050 0.000 1.399 83 G CA -0.975 44.188 45.100 0.103 0.000 0.833 83 G HN 0.741 nan 8.290 nan 0.000 0.565 84 P HA 0.396 nan 4.420 nan 0.000 0.268 84 P C -0.447 176.830 177.300 -0.038 0.000 1.204 84 P CA 0.210 63.303 63.100 -0.013 0.000 0.768 84 P CB 0.991 32.676 31.700 -0.024 0.000 0.842 85 I N 2.182 122.757 120.570 0.009 0.000 2.603 85 I HA 0.258 4.429 4.170 0.000 0.000 0.300 85 I C 0.263 176.396 176.117 0.026 0.000 1.017 85 I CA -1.498 59.818 61.300 0.026 0.000 1.098 85 I CB 2.211 40.264 38.000 0.089 0.000 1.279 85 I HN 0.043 nan 8.210 nan 0.000 0.437 86 V N 3.959 123.897 119.914 0.040 0.000 2.555 86 V HA 0.064 4.185 4.120 0.000 0.000 0.286 86 V C 0.272 176.418 176.094 0.086 0.000 1.044 86 V CA -0.527 61.810 62.300 0.061 0.000 1.026 86 V CB 0.431 32.300 31.823 0.078 0.000 0.981 86 V HN 0.649 nan 8.190 nan 0.000 0.480 87 N N 3.134 121.870 118.700 0.060 0.000 2.412 87 N HA 0.338 5.079 4.740 0.000 0.000 0.258 87 N C 1.238 176.725 175.510 -0.038 0.000 1.236 87 N CA 1.616 54.678 53.050 0.020 0.000 0.882 87 N CB 0.621 39.115 38.487 0.013 0.000 1.066 87 N HN 1.089 nan 8.380 nan 0.000 0.465 88 G N 1.396 110.108 108.800 -0.147 0.000 2.234 88 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 88 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 88 G C -0.428 174.062 174.900 -0.685 0.000 0.987 88 G CA 0.087 44.948 45.100 -0.399 0.000 0.625 88 G HN 0.747 nan 8.290 nan 0.000 0.532 89 H N 0.345 119.427 119.070 0.020 0.000 2.854 89 H HA 0.457 5.013 4.556 0.001 0.000 0.275 89 H C 1.135 176.498 175.328 0.059 0.000 1.198 89 H CA 0.199 56.265 56.048 0.030 0.000 1.489 89 H CB 1.115 30.887 29.762 0.016 0.000 1.519 89 H HN 0.349 nan 8.280 nan 0.000 0.503 90 S N 0.558 116.335 115.700 0.128 0.000 2.561 90 S HA -0.128 4.342 4.470 0.000 0.000 0.225 90 S C 0.972 175.707 174.600 0.225 0.000 0.977 90 S CA 0.498 58.790 58.200 0.152 0.000 0.926 90 S CB -0.004 63.252 63.200 0.094 0.000 0.769 90 S HN 0.578 nan 8.310 nan 0.000 0.533 91 D N 0.837 121.360 120.400 0.205 0.000 2.342 91 D HA 0.077 4.717 4.640 0.000 0.000 0.221 91 D C -0.206 176.283 176.300 0.315 0.000 1.101 91 D CA -0.157 53.967 54.000 0.206 0.000 0.837 91 D CB -0.200 40.664 40.800 0.108 0.000 0.938 91 D HN 0.528 nan 8.370 nan 0.000 0.508 92 E N 0.735 121.103 120.200 0.280 0.000 2.185 92 E HA 0.272 4.622 4.350 0.000 0.000 0.261 92 E C -0.985 175.562 176.600 -0.088 0.000 0.879 92 E CA -1.115 55.350 56.400 0.108 0.000 0.756 92 E CB 2.372 32.092 29.700 0.032 0.000 1.152 92 E HN 0.018 nan 8.360 nan 0.000 0.416 93 L N 3.425 124.363 121.223 -0.474 0.000 2.360 93 L HA 0.149 4.489 4.340 0.000 0.000 0.276 93 L C 0.066 176.726 176.870 -0.349 0.000 1.121 93 L CA 0.196 54.560 54.840 -0.793 0.000 0.845 93 L CB 0.531 41.832 42.059 -1.263 0.000 1.143 93 L HN 0.468 nan 8.230 nan 0.000 0.452 94 D N 2.999 123.260 120.400 -0.231 0.000 2.345 94 D HA 0.074 4.714 4.640 0.000 0.000 0.247 94 D C -0.733 175.508 176.300 -0.099 0.000 1.108 94 D CA -0.054 53.872 54.000 -0.123 0.000 0.894 94 D CB 1.076 41.837 40.800 -0.065 0.000 1.203 94 D HN 0.586 nan 8.370 nan 0.000 0.430 95 T N 2.961 117.483 114.554 -0.052 0.000 2.845 95 T HA 0.188 4.539 4.350 0.000 0.000 0.288 95 T C 0.092 174.829 174.700 0.063 0.000 0.980 95 T CA -0.523 61.586 62.100 0.014 0.000 1.071 95 T CB 0.274 69.171 68.868 0.049 0.000 0.941 95 T HN 0.291 nan 8.240 nan 0.000 0.487 96 N N 2.204 120.944 118.700 0.066 0.000 2.483 96 N HA 0.413 5.153 4.740 0.000 0.000 0.264 96 N C 0.775 176.331 175.510 0.076 0.000 1.197 96 N CA -0.122 52.959 53.050 0.051 0.000 0.927 96 N CB 0.490 38.994 38.487 0.029 0.000 1.065 96 N HN 0.925 nan 8.380 nan 0.000 0.461 97 G N 1.083 109.914 108.800 0.051 0.000 2.855 97 G HA2 0.133 4.093 3.960 0.000 0.000 0.352 97 G HA3 0.133 4.093 3.960 0.000 0.000 0.352 97 G C 0.366 175.351 174.900 0.142 0.000 1.415 97 G CA -0.437 44.684 45.100 0.035 0.000 0.871 97 G HN 1.140 nan 8.290 nan 0.000 0.543 98 G N -2.107 106.778 108.800 0.141 0.000 2.601 98 G HA2 0.291 4.251 3.960 0.000 0.000 0.261 98 G HA3 0.291 4.251 3.960 0.000 0.000 0.261 98 G C 1.118 176.145 174.900 0.211 0.000 1.289 98 G CA 2.492 47.821 45.100 0.381 0.000 0.920 98 G HN 2.908 nan 8.290 nan 0.000 0.571 99 T N -4.858 109.795 114.554 0.164 0.000 3.739 99 T HA 0.313 4.663 4.350 0.000 0.000 0.306 99 T C 2.218 176.907 174.700 -0.018 0.000 0.912 99 T CA 1.221 63.353 62.100 0.053 0.000 1.117 99 T CB -0.182 68.712 68.868 0.044 0.000 1.129 99 T HN 1.982 nan 8.240 nan 0.000 0.514 100 G N 1.447 110.211 108.800 -0.060 0.000 2.623 100 G HA2 0.390 4.350 3.960 0.000 0.000 0.214 100 G HA3 0.390 4.350 3.960 0.000 0.000 0.214 100 G C 0.553 175.345 174.900 -0.180 0.000 1.138 100 G CA 0.005 45.039 45.100 -0.111 0.000 0.794 100 G HN 0.467 nan 8.290 nan 0.000 0.535 101 L N 0.415 121.476 121.223 -0.270 0.000 2.456 101 L HA 0.623 4.963 4.340 0.000 0.000 0.257 101 L C 0.275 177.016 176.870 -0.214 0.000 1.162 101 L CA -0.570 54.085 54.840 -0.309 0.000 0.808 101 L CB 1.407 43.160 42.059 -0.509 0.000 1.136 101 L HN 0.135 nan 8.230 nan 0.000 0.466 102 A N 1.860 124.551 122.820 -0.215 0.000 2.589 102 A HA 0.706 5.026 4.320 0.000 0.000 0.296 102 A C -1.468 175.996 177.584 -0.200 0.000 1.062 102 A CA -0.455 51.472 52.037 -0.182 0.000 0.686 102 A CB 1.282 20.193 19.000 -0.149 0.000 1.282 102 A HN 0.379 nan 8.150 nan 0.000 0.404 103 I N 1.238 121.691 120.570 -0.196 0.000 2.377 103 I HA 0.532 4.703 4.170 0.000 0.000 0.293 103 I C -0.331 175.736 176.117 -0.082 0.000 0.987 103 I CA -0.455 60.742 61.300 -0.172 0.000 1.185 103 I CB 1.826 39.735 38.000 -0.151 0.000 1.341 103 I HN 0.330 nan 8.210 nan 0.000 0.455 104 V N 6.928 126.827 119.914 -0.025 0.000 2.487 104 V HA 0.528 4.649 4.120 0.000 0.000 0.298 104 V C -0.325 175.816 176.094 0.078 0.000 1.028 104 V CA -0.757 61.582 62.300 0.065 0.000 0.860 104 V CB 1.946 33.779 31.823 0.016 0.000 0.991 104 V HN 0.385 nan 8.190 nan 0.000 0.427 105 V N 5.069 125.044 119.914 0.100 0.000 2.513 105 V HA 0.523 4.643 4.120 0.000 0.000 0.299 105 V C -0.259 175.846 176.094 0.019 0.000 1.035 105 V CA -0.511 61.796 62.300 0.012 0.000 0.889 105 V CB 1.826 33.546 31.823 -0.171 0.000 0.988 105 V HN 0.906 nan 8.190 nan 0.000 0.440 106 Q N 1.639 121.487 119.800 0.080 0.000 2.377 106 Q HA 0.753 5.093 4.340 0.000 0.000 0.271 106 Q C -0.296 175.786 176.000 0.137 0.000 1.077 106 Q CA -0.705 55.155 55.803 0.096 0.000 0.820 106 Q CB 2.771 31.540 28.738 0.051 0.000 1.347 106 Q HN 0.937 nan 8.270 nan 0.000 0.444 107 G N -0.203 108.624 108.800 0.045 0.000 2.732 107 G HA2 0.499 4.459 3.960 0.000 0.000 0.295 107 G HA3 0.499 4.459 3.960 0.000 0.000 0.295 107 G C -0.205 174.629 174.900 -0.110 0.000 1.456 107 G CA -0.071 44.914 45.100 -0.192 0.000 1.050 107 G HN 0.802 nan 8.290 nan 0.000 0.525 108 A N 0.567 123.323 122.820 -0.106 0.000 2.745 108 A HA 0.262 4.582 4.320 0.000 0.000 0.296 108 A C 2.250 179.820 177.584 -0.023 0.000 1.500 108 A CA 2.000 54.004 52.037 -0.055 0.000 0.766 108 A CB -1.316 17.646 19.000 -0.063 0.000 1.030 108 A HN 3.060 nan 8.150 nan 0.000 0.489 109 G N -1.806 106.989 108.800 -0.008 0.000 2.205 109 G HA2 -0.353 3.607 3.960 0.000 0.000 0.269 109 G HA3 -0.353 3.607 3.960 0.000 0.000 0.269 109 G C 0.161 175.065 174.900 0.006 0.000 0.977 109 G CA 1.415 46.517 45.100 0.005 0.000 0.652 109 G HN 1.273 nan 8.290 nan 0.000 0.539 110 K N 0.493 120.895 120.400 0.003 0.000 2.138 110 K HA 0.458 4.779 4.320 0.000 0.000 0.263 110 K C 0.039 176.652 176.600 0.022 0.000 0.965 110 K CA -0.987 55.306 56.287 0.010 0.000 0.868 110 K CB 0.815 33.319 32.500 0.006 0.000 1.083 110 K HN 0.089 nan 8.250 nan 0.000 0.443 111 N N 0.501 119.212 118.700 0.018 0.000 2.354 111 N HA 0.166 4.906 4.740 0.000 0.000 0.246 111 N C -0.728 174.776 175.510 -0.009 0.000 1.285 111 N CA -0.267 52.790 53.050 0.012 0.000 0.925 111 N CB 0.693 39.189 38.487 0.014 0.000 1.174 111 N HN 0.177 nan 8.380 nan 0.000 0.478 112 V N 0.703 120.568 119.914 -0.082 0.000 2.667 112 V HA 0.469 4.589 4.120 0.000 0.000 0.308 112 V C -0.260 175.618 176.094 -0.360 0.000 1.048 112 V CA -0.825 61.354 62.300 -0.201 0.000 0.928 112 V CB 1.850 33.454 31.823 -0.365 0.000 1.004 112 V HN 0.468 nan 8.190 nan 0.000 0.444 113 V N 0.934 120.665 119.914 -0.305 0.000 2.630 113 V HA 0.589 4.709 4.120 0.000 0.000 0.305 113 V C -0.407 175.465 176.094 -0.370 0.000 1.046 113 V CA -0.475 61.686 62.300 -0.231 0.000 0.934 113 V CB 1.503 33.301 31.823 -0.042 0.000 1.003 113 V HN 0.631 nan 8.190 nan 0.000 0.451 114 F N 2.124 122.117 119.950 0.071 0.000 2.916 114 F HA 0.324 4.851 4.527 0.000 0.000 0.294 114 F C 0.885 176.734 175.800 0.082 0.000 1.189 114 F CA -0.575 57.482 58.000 0.095 0.000 1.369 114 F CB -0.013 39.022 39.000 0.059 0.000 0.961 114 F HN 0.743 nan 8.300 nan 0.000 0.508 115 D N -1.677 118.818 120.400 0.158 0.000 2.431 115 D HA 0.239 4.879 4.640 0.000 0.000 0.213 115 D C 1.716 178.067 176.300 0.084 0.000 1.130 115 D CA 0.299 54.368 54.000 0.114 0.000 0.834 115 D CB 0.277 41.126 40.800 0.081 0.000 0.985 115 D HN 0.276 nan 8.370 nan 0.000 0.504 116 G N -0.089 108.763 108.800 0.087 0.000 2.175 116 G HA2 -0.265 3.696 3.960 0.000 0.000 0.244 116 G HA3 -0.265 3.696 3.960 0.000 0.000 0.244 116 G C 0.255 175.175 174.900 0.033 0.000 0.982 116 G CA 0.097 45.232 45.100 0.058 0.000 0.641 116 G HN 0.370 nan 8.290 nan 0.000 0.527 117 S N 1.173 116.890 115.700 0.029 0.000 2.549 117 S HA 0.355 4.825 4.470 0.000 0.000 0.283 117 S C 0.510 175.116 174.600 0.009 0.000 1.320 117 S CA -0.182 58.028 58.200 0.017 0.000 1.058 117 S CB 0.985 64.195 63.200 0.015 0.000 0.882 117 S HN 0.480 nan 8.310 nan 0.000 0.498 118 E N 1.331 121.533 120.200 0.004 0.000 2.384 118 E HA 0.286 4.636 4.350 0.000 0.000 0.266 118 E C 0.908 177.510 176.600 0.003 0.000 1.012 118 E CA -0.319 56.078 56.400 -0.005 0.000 0.901 118 E CB 0.560 30.256 29.700 -0.007 0.000 0.967 118 E HN 0.687 nan 8.360 nan 0.000 0.435 119 G N 2.522 111.326 108.800 0.006 0.000 2.509 119 G HA2 0.045 4.006 3.960 0.000 0.000 0.269 119 G HA3 0.045 4.006 3.960 0.000 0.000 0.269 119 G C -0.159 174.747 174.900 0.011 0.000 1.416 119 G CA -0.522 44.595 45.100 0.029 0.000 1.052 119 G HN 0.433 nan 8.290 nan 0.000 0.542 120 D N -0.043 120.364 120.400 0.012 0.000 2.360 120 D HA 0.439 5.079 4.640 0.000 0.000 0.242 120 D C 0.649 176.941 176.300 -0.013 0.000 1.184 120 D CA 0.179 54.178 54.000 -0.003 0.000 0.930 120 D CB 1.220 42.015 40.800 -0.009 0.000 1.161 120 D HN 0.452 nan 8.370 nan 0.000 0.447 121 A N 1.770 124.583 122.820 -0.012 0.000 2.401 121 A HA 0.263 4.584 4.320 0.000 0.000 0.259 121 A C 0.088 177.660 177.584 -0.020 0.000 1.103 121 A CA -0.392 51.637 52.037 -0.014 0.000 0.789 121 A CB 0.164 19.165 19.000 0.002 0.000 1.035 121 A HN 0.456 nan 8.150 nan 0.000 0.491 122 N N 1.213 119.896 118.700 -0.027 0.000 2.342 122 N HA 0.324 5.064 4.740 0.000 0.000 0.293 122 N C -0.957 174.549 175.510 -0.007 0.000 1.026 122 N CA -0.301 52.732 53.050 -0.027 0.000 0.857 122 N CB 1.880 40.341 38.487 -0.044 0.000 1.256 122 N HN 0.573 nan 8.380 nan 0.000 0.484 123 T N 2.161 116.716 114.554 0.002 0.000 2.832 123 T HA 0.364 4.714 4.350 0.000 0.000 0.296 123 T C 0.444 175.156 174.700 0.021 0.000 0.968 123 T CA -0.128 61.984 62.100 0.020 0.000 1.107 123 T CB 0.435 69.313 68.868 0.017 0.000 0.916 123 T HN 0.168 nan 8.240 nan 0.000 0.517 124 L N 3.817 125.064 121.223 0.039 0.000 2.346 124 L HA 0.568 4.909 4.340 0.000 0.000 0.276 124 L C 0.306 177.198 176.870 0.036 0.000 1.006 124 L CA -1.040 53.822 54.840 0.037 0.000 0.817 124 L CB 1.698 43.790 42.059 0.054 0.000 1.272 124 L HN 0.619 nan 8.230 nan 0.000 0.421 125 K N 0.183 120.598 120.400 0.024 0.000 2.185 125 K HA 0.505 4.826 4.320 0.000 0.000 0.240 125 K C -1.020 175.589 176.600 0.014 0.000 0.983 125 K CA -1.007 55.292 56.287 0.021 0.000 0.873 125 K CB 1.524 34.033 32.500 0.015 0.000 1.118 125 K HN 0.224 nan 8.250 nan 0.000 0.441 126 D N 0.121 120.529 120.400 0.013 0.000 2.390 126 D HA 0.248 4.888 4.640 0.000 0.000 0.236 126 D C 1.044 177.345 176.300 0.002 0.000 1.189 126 D CA 1.895 55.898 54.000 0.004 0.000 0.887 126 D CB 0.695 41.499 40.800 0.007 0.000 1.198 126 D HN 0.858 nan 8.370 nan 0.000 0.444 127 G N 0.941 109.739 108.800 -0.003 0.000 2.742 127 G HA2 -0.159 3.801 3.960 0.000 0.000 0.255 127 G HA3 -0.159 3.801 3.960 0.000 0.000 0.255 127 G C -0.547 174.354 174.900 0.002 0.000 1.322 127 G CA 0.312 45.412 45.100 -0.000 0.000 0.967 127 G HN 0.739 nan 8.290 nan 0.000 0.556 128 E N 1.436 121.640 120.200 0.007 0.000 2.312 128 E HA 0.728 5.078 4.350 0.000 0.000 0.267 128 E C -0.968 175.640 176.600 0.013 0.000 0.894 128 E CA -0.953 55.455 56.400 0.012 0.000 0.773 128 E CB 1.843 31.551 29.700 0.013 0.000 1.241 128 E HN 0.560 nan 8.360 nan 0.000 0.432 129 N N -0.199 118.511 118.700 0.018 0.000 2.284 129 N HA 0.524 5.264 4.740 0.000 0.000 0.289 129 N C -1.447 174.075 175.510 0.019 0.000 1.179 129 N CA -0.713 52.346 53.050 0.016 0.000 0.774 129 N CB 2.427 40.924 38.487 0.016 0.000 1.548 129 N HN 0.284 nan 8.380 nan 0.000 0.473 130 V N 1.631 121.556 119.914 0.019 0.000 2.444 130 V HA 0.412 4.532 4.120 0.000 0.000 0.294 130 V C -0.519 175.599 176.094 0.040 0.000 1.022 130 V CA -0.736 61.584 62.300 0.033 0.000 0.850 130 V CB 1.174 33.021 31.823 0.040 0.000 0.992 130 V HN 0.473 nan 8.190 nan 0.000 0.426 131 L N 5.190 126.444 121.223 0.051 0.000 2.260 131 L HA 0.466 4.806 4.340 0.000 0.000 0.289 131 L C 0.150 177.092 176.870 0.121 0.000 1.057 131 L CA -0.254 54.619 54.840 0.055 0.000 0.811 131 L CB 0.489 42.615 42.059 0.111 0.000 1.184 131 L HN 0.669 nan 8.230 nan 0.000 0.429 132 H N 4.228 123.242 119.070 -0.094 0.000 2.488 132 H HA 0.402 4.958 4.556 0.000 0.000 0.322 132 H C -1.541 173.683 175.328 -0.175 0.000 1.078 132 H CA -0.264 55.757 56.048 -0.045 0.000 1.260 132 H CB 1.124 30.855 29.762 -0.050 0.000 1.425 132 H HN 0.409 nan 8.280 nan 0.000 0.471 133 Y N 0.957 120.911 120.300 -0.578 0.000 2.638 133 Y HA 0.326 4.876 4.550 0.000 0.000 0.339 133 Y C 0.148 175.755 175.900 -0.489 0.000 1.084 133 Y CA -0.726 57.133 58.100 -0.401 0.000 1.068 133 Y CB 2.187 40.553 38.460 -0.156 0.000 1.294 133 Y HN 0.630 nan 8.280 nan 0.000 0.480 134 T N -0.988 113.537 114.554 -0.049 0.000 2.900 134 T HA 0.949 5.299 4.350 0.000 0.000 0.295 134 T C -0.962 173.779 174.700 0.068 0.000 1.044 134 T CA -0.798 61.295 62.100 -0.011 0.000 0.995 134 T CB 1.805 70.690 68.868 0.028 0.000 1.072 134 T HN 0.948 nan 8.240 nan 0.000 0.473 135 A N 1.554 124.451 122.820 0.128 0.000 2.423 135 A HA 0.995 5.315 4.320 0.000 0.000 0.304 135 A C -0.270 177.514 177.584 0.333 0.000 1.104 135 A CA -0.680 51.485 52.037 0.213 0.000 0.757 135 A CB 1.650 20.816 19.000 0.277 0.000 1.313 135 A HN 2.022 nan 8.150 nan 0.000 0.423 136 V N -1.785 118.207 119.914 0.130 0.000 3.188 136 V HA 0.869 4.990 4.120 0.000 0.000 0.305 136 V C -0.870 174.935 176.094 -0.481 0.000 1.232 136 V CA -0.793 61.431 62.300 -0.126 0.000 1.043 136 V CB 1.202 33.002 31.823 -0.039 0.000 1.068 136 V HN 0.849 nan 8.190 nan 0.000 0.439 137 V N 2.346 121.846 119.914 -0.689 0.000 2.667 137 V HA 0.874 4.995 4.120 0.000 0.000 0.308 137 V C -0.077 175.839 176.094 -0.298 0.000 1.048 137 V CA -0.193 61.769 62.300 -0.565 0.000 0.928 137 V CB 1.641 33.051 31.823 -0.688 0.000 1.004 137 V HN 1.313 nan 8.190 nan 0.000 0.444 138 K N 1.870 122.121 120.400 -0.248 0.000 2.755 138 K HA 0.470 4.791 4.320 0.000 0.000 0.294 138 K C -1.315 175.165 176.600 -0.201 0.000 1.060 138 K CA -1.128 55.041 56.287 -0.196 0.000 0.845 138 K CB 1.673 34.071 32.500 -0.171 0.000 1.539 138 K HN 0.395 nan 8.250 nan 0.000 0.379 139 K N 1.468 121.756 120.400 -0.188 0.000 2.326 139 K HA 0.125 4.446 4.320 0.000 0.000 0.275 139 K C -0.077 176.420 176.600 -0.171 0.000 1.018 139 K CA -0.147 56.035 56.287 -0.176 0.000 0.962 139 K CB 0.826 33.231 32.500 -0.158 0.000 0.953 139 K HN 0.674 nan 8.250 nan 0.000 0.475 140 S N 2.104 117.707 115.700 -0.161 0.000 2.593 140 S HA 0.043 4.513 4.470 0.000 0.000 0.269 140 S C 0.596 175.074 174.600 -0.203 0.000 1.334 140 S CA -0.456 57.643 58.200 -0.167 0.000 1.015 140 S CB 1.533 64.660 63.200 -0.121 0.000 0.912 140 S HN 0.597 nan 8.310 nan 0.000 0.541 141 S N 0.972 116.468 115.700 -0.340 0.000 2.562 141 S HA 0.298 4.768 4.470 0.000 0.000 0.221 141 S C 1.053 175.486 174.600 -0.279 0.000 0.975 141 S CA 0.164 58.096 58.200 -0.447 0.000 0.918 141 S CB -0.679 61.984 63.200 -0.895 0.000 0.772 141 S HN 1.008 nan 8.310 nan 0.000 0.531 142 A N 2.246 124.994 122.820 -0.120 0.000 2.520 142 A HA 0.366 4.686 4.320 0.000 0.000 0.235 142 A C 0.705 178.304 177.584 0.024 0.000 1.065 142 A CA -0.434 51.643 52.037 0.066 0.000 0.764 142 A CB -0.085 18.953 19.000 0.062 0.000 1.002 142 A HN 0.433 nan 8.150 nan 0.000 0.502 143 V N 0.922 120.866 119.914 0.050 0.000 2.740 143 V HA 0.547 4.667 4.120 0.000 0.000 0.303 143 V C 1.378 177.476 176.094 0.007 0.000 1.054 143 V CA 0.122 62.435 62.300 0.022 0.000 1.106 143 V CB 0.027 31.866 31.823 0.026 0.000 0.957 143 V HN 2.525 nan 8.190 nan 0.000 0.486 144 G N 2.168 110.966 108.800 -0.005 0.000 2.212 144 G HA2 -0.122 3.838 3.960 0.000 0.000 0.266 144 G HA3 -0.122 3.838 3.960 0.000 0.000 0.266 144 G C 0.630 175.521 174.900 -0.015 0.000 0.978 144 G CA 0.229 45.325 45.100 -0.008 0.000 0.632 144 G HN 2.302 nan 8.290 nan 0.000 0.537 145 A N 0.104 122.910 122.820 -0.024 0.000 2.561 145 A HA 0.574 4.894 4.320 0.000 0.000 0.251 145 A C 0.816 178.374 177.584 -0.044 0.000 1.062 145 A CA 1.552 53.566 52.037 -0.038 0.000 0.761 145 A CB -0.006 18.957 19.000 -0.060 0.000 0.986 145 A HN 2.166 nan 8.150 nan 0.000 0.510 146 A N 3.464 126.262 122.820 -0.037 0.000 2.335 146 A HA 0.587 4.907 4.320 0.000 0.000 0.304 146 A C -0.291 177.269 177.584 -0.040 0.000 1.118 146 A CA -0.515 51.502 52.037 -0.033 0.000 0.757 146 A CB 1.043 20.035 19.000 -0.014 0.000 1.188 146 A HN 1.033 nan 8.150 nan 0.000 0.460 147 V N 3.187 123.068 119.914 -0.055 0.000 2.508 147 V HA 0.449 4.570 4.120 0.000 0.000 0.281 147 V C 0.821 176.908 176.094 -0.012 0.000 1.041 147 V CA 0.557 62.814 62.300 -0.072 0.000 1.016 147 V CB 0.622 32.391 31.823 -0.089 0.000 0.984 147 V HN 1.036 nan 8.190 nan 0.000 0.478 148 T N 1.752 116.326 114.554 0.034 0.000 2.908 148 T HA 0.618 4.968 4.350 0.000 0.000 0.290 148 T C -0.521 174.320 174.700 0.235 0.000 1.034 148 T CA -0.974 61.197 62.100 0.118 0.000 1.010 148 T CB 2.092 71.041 68.868 0.135 0.000 1.068 148 T HN 0.691 nan 8.240 nan 0.000 0.481 149 E N 0.896 121.209 120.200 0.188 0.000 2.349 149 E HA 0.639 4.989 4.350 0.000 0.000 0.262 149 E C 0.498 177.218 176.600 0.199 0.000 1.088 149 E CA -0.680 55.852 56.400 0.220 0.000 0.899 149 E CB 0.773 30.542 29.700 0.115 0.000 1.044 149 E HN 1.351 nan 8.360 nan 0.000 0.420 150 G N -0.437 108.465 108.800 0.170 0.000 2.357 150 G HA2 0.382 4.343 3.960 0.000 0.000 0.289 150 G HA3 0.382 4.343 3.960 0.000 0.000 0.289 150 G C -1.618 173.156 174.900 -0.209 0.000 1.302 150 G CA -0.423 44.609 45.100 -0.114 0.000 0.936 150 G HN 0.761 nan 8.290 nan 0.000 0.513 151 A N -0.550 122.029 122.820 -0.402 0.000 2.290 151 A HA 0.894 5.214 4.320 0.000 0.000 0.310 151 A C -0.941 176.313 177.584 -0.549 0.000 1.202 151 A CA -0.265 51.617 52.037 -0.258 0.000 0.837 151 A CB 0.309 19.229 19.000 -0.135 0.000 1.139 151 A HN 1.079 nan 8.150 nan 0.000 0.509 152 F N 0.858 120.817 119.950 0.015 0.000 2.593 152 F HA 0.716 5.243 4.527 0.001 0.000 0.320 152 F C 0.608 176.421 175.800 0.022 0.000 1.060 152 F CA -0.215 57.791 58.000 0.010 0.000 0.940 152 F CB 2.631 41.630 39.000 -0.001 0.000 1.268 152 F HN 0.655 nan 8.300 nan 0.000 0.475 153 S N 0.814 116.630 115.700 0.194 0.000 2.533 153 S HA 0.938 5.409 4.470 0.000 0.000 0.271 153 S C -1.472 173.183 174.600 0.091 0.000 1.143 153 S CA -0.726 57.547 58.200 0.122 0.000 0.891 153 S CB 1.695 64.935 63.200 0.067 0.000 1.105 153 S HN 1.188 nan 8.310 nan 0.000 0.468 154 A N 1.754 124.614 122.820 0.067 0.000 2.449 154 A HA 0.848 5.168 4.320 0.000 0.000 0.302 154 A C -1.164 176.429 177.584 0.015 0.000 1.048 154 A CA -0.811 51.235 52.037 0.015 0.000 0.708 154 A CB 1.746 20.727 19.000 -0.031 0.000 1.274 154 A HN 1.213 nan 8.150 nan 0.000 0.410 155 V N 0.824 120.736 119.914 -0.002 0.000 2.604 155 V HA 0.841 4.961 4.120 0.000 0.000 0.305 155 V C 0.229 176.340 176.094 0.028 0.000 1.043 155 V CA -0.135 62.179 62.300 0.023 0.000 0.888 155 V CB 1.653 33.490 31.823 0.023 0.000 0.995 155 V HN 1.489 nan 8.190 nan 0.000 0.429 156 A N 3.875 126.756 122.820 0.101 0.000 2.435 156 A HA 0.854 5.174 4.320 0.000 0.000 0.304 156 A C -0.783 176.940 177.584 0.232 0.000 1.064 156 A CA -0.728 51.436 52.037 0.212 0.000 0.727 156 A CB 1.423 20.632 19.000 0.348 0.000 1.284 156 A HN 0.854 nan 8.150 nan 0.000 0.415 157 N N -0.483 118.336 118.700 0.198 0.000 2.362 157 N HA 0.834 5.574 4.740 0.000 0.000 0.299 157 N C -1.147 174.398 175.510 0.058 0.000 1.170 157 N CA -0.323 52.705 53.050 -0.036 0.000 0.825 157 N CB 1.728 40.161 38.487 -0.091 0.000 1.299 157 N HN 0.610 nan 8.380 nan 0.000 0.502 158 F N -1.001 118.919 119.950 -0.049 0.000 2.613 158 F HA 0.646 5.174 4.527 0.001 0.000 0.310 158 F C -1.190 174.493 175.800 -0.195 0.000 1.085 158 F CA -1.216 56.621 58.000 -0.272 0.000 0.945 158 F CB 0.994 39.592 39.000 -0.670 0.000 1.298 158 F HN 0.462 nan 8.300 nan 0.000 0.455 159 N N 1.260 119.966 118.700 0.010 0.000 2.242 159 N HA 0.734 5.474 4.740 0.000 0.000 0.292 159 N C -2.099 173.394 175.510 -0.029 0.000 1.125 159 N CA -0.902 52.151 53.050 0.005 0.000 0.783 159 N CB 2.420 40.897 38.487 -0.015 0.000 1.558 159 N HN 0.766 nan 8.380 nan 0.000 0.472 160 L N 0.241 121.454 121.223 -0.017 0.000 2.334 160 L HA 0.750 5.091 4.340 0.000 0.000 0.273 160 L C -0.309 176.506 176.870 -0.092 0.000 1.013 160 L CA -0.872 53.892 54.840 -0.127 0.000 0.816 160 L CB 2.098 44.036 42.059 -0.201 0.000 1.278 160 L HN 0.880 nan 8.230 nan 0.000 0.431 161 T N -1.939 112.496 114.554 -0.198 0.000 2.928 161 T HA 0.573 4.923 4.350 0.000 0.000 0.296 161 T C -1.023 173.599 174.700 -0.130 0.000 1.000 161 T CA -0.710 61.369 62.100 -0.035 0.000 0.989 161 T CB 0.887 69.756 68.868 0.002 0.000 1.005 161 T HN 0.194 nan 8.240 nan 0.000 0.442 162 Y N 1.615 121.955 120.300 0.066 0.000 2.361 162 Y HA 0.671 5.221 4.550 0.001 0.000 0.332 162 Y C 0.606 176.626 175.900 0.201 0.000 1.101 162 Y CA -0.867 57.296 58.100 0.105 0.000 1.137 162 Y CB 1.580 40.062 38.460 0.036 0.000 1.207 162 Y HN 0.632 nan 8.280 nan 0.000 0.463 163 Q N 0.000 119.995 119.800 0.326 0.000 2.315 163 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 163 Q CA 0.000 55.949 55.803 0.243 0.000 1.022 163 Q CB 0.000 28.812 28.738 0.123 0.000 1.108 163 Q HN 0.000 nan 8.270 nan 0.000 0.481