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 2ixr_1_A DATA FIRST_RESID 34 DATA SEQUENCE AMTDDDLRAA GVDRRVPEQK LGAAIDEFAS LRLPDRIDGR FVDGRRANLT DATA SEQUENCE VFDDARVAVR GHARAQRNLL ERLETELLXX XXXXXXXXXX XQPDPILQGL DATA SEQUENCE VDVIGQGKSD IDAYATIVEG LTKYFQSVAD VMSKLQDYIS AKDDKNMKID DATA SEQUENCE GGKIKALIQQ VIDHLPTMQL PKGADIARWR KELGDAVSIS DSGVVTINPD DATA SEQUENCE KLIKMRDSLP PDGTVWDTAR YQAWNTAFSG QKDNIQNDVQ TLVEKYSHQN DATA SEQUENCE SNFDNLVKVL SGAISTLTD 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.574 177.584 -0.017 0.000 1.274 34 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 34 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 35 M N 3.479 123.066 119.600 -0.023 0.000 2.611 35 M HA 0.312 4.791 4.480 -0.002 0.000 0.361 35 M C 0.561 176.849 176.300 -0.020 0.000 1.761 35 M CA 1.117 56.403 55.300 -0.023 0.000 1.145 35 M CB -0.005 32.573 32.600 -0.037 0.000 2.121 35 M HN 0.791 nan 8.290 nan 0.000 0.465 36 T N 0.484 115.032 114.554 -0.011 0.000 2.912 36 T HA 0.288 4.637 4.350 -0.002 0.000 0.280 36 T C 0.807 175.506 174.700 -0.001 0.000 0.989 36 T CA -0.854 61.242 62.100 -0.007 0.000 0.995 36 T CB 1.054 69.920 68.868 -0.004 0.000 1.077 36 T HN 0.649 nan 8.240 nan 0.000 0.531 37 D N 0.432 120.833 120.400 0.001 0.000 2.092 37 D HA -0.115 4.524 4.640 -0.002 0.000 0.193 37 D C 1.552 177.862 176.300 0.016 0.000 0.994 37 D CA 1.438 55.444 54.000 0.009 0.000 0.828 37 D CB -0.202 40.601 40.800 0.005 0.000 0.963 37 D HN 0.616 nan 8.370 nan 0.000 0.450 38 D N 0.352 120.759 120.400 0.012 0.000 2.264 38 D HA -0.099 4.540 4.640 -0.002 0.000 0.208 38 D C 1.439 177.749 176.300 0.017 0.000 0.966 38 D CA 0.450 54.458 54.000 0.015 0.000 0.864 38 D CB -0.125 40.681 40.800 0.010 0.000 0.933 38 D HN 0.152 nan 8.370 nan 0.000 0.499 39 D N -0.298 120.111 120.400 0.014 0.000 2.117 39 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 39 D C 2.063 178.378 176.300 0.025 0.000 0.987 39 D CA 0.472 54.480 54.000 0.014 0.000 0.829 39 D CB 0.068 40.872 40.800 0.006 0.000 0.961 39 D HN 0.161 nan 8.370 nan 0.000 0.460 40 L N 0.407 121.651 121.223 0.035 0.000 2.023 40 L HA -0.026 4.313 4.340 -0.002 0.000 0.205 40 L C 2.461 179.370 176.870 0.065 0.000 1.073 40 L CA 1.226 56.103 54.840 0.062 0.000 0.745 40 L CB -0.600 41.510 42.059 0.085 0.000 0.900 40 L HN -0.130 nan 8.230 nan 0.000 0.435 41 R N -0.493 120.039 120.500 0.053 0.000 2.103 41 R HA -0.216 4.123 4.340 -0.002 0.000 0.242 41 R C 2.303 178.626 176.300 0.039 0.000 1.142 41 R CA 1.556 57.685 56.100 0.047 0.000 0.960 41 R CB -0.625 29.695 30.300 0.033 0.000 0.858 41 R HN 0.426 nan 8.270 nan 0.000 0.439 42 A N 0.660 123.499 122.820 0.032 0.000 1.902 42 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 42 A C 2.174 179.775 177.584 0.029 0.000 1.181 42 A CA 1.661 53.714 52.037 0.026 0.000 0.623 42 A CB -0.656 18.356 19.000 0.020 0.000 0.818 42 A HN 0.417 nan 8.150 nan 0.000 0.443 43 A N -1.640 121.201 122.820 0.035 0.000 2.239 43 A HA 0.382 4.701 4.320 -0.002 0.000 0.209 43 A C 1.728 179.336 177.584 0.040 0.000 1.171 43 A CA 1.257 53.317 52.037 0.038 0.000 0.768 43 A CB -1.178 17.850 19.000 0.046 0.000 0.790 43 A HN 1.984 nan 8.150 nan 0.000 0.478 44 G N -2.048 106.777 108.800 0.042 0.000 2.132 44 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.228 44 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.228 44 G C 0.005 174.941 174.900 0.060 0.000 1.000 44 G CA 0.105 45.231 45.100 0.044 0.000 0.693 44 G HN 0.856 nan 8.290 nan 0.000 0.515 45 V N 1.125 121.087 119.914 0.080 0.000 2.293 45 V HA 0.554 4.673 4.120 -0.002 0.000 0.275 45 V C -0.558 175.631 176.094 0.159 0.000 1.021 45 V CA -0.437 61.937 62.300 0.123 0.000 0.815 45 V CB 1.618 33.523 31.823 0.137 0.000 1.025 45 V HN 0.313 nan 8.190 nan 0.000 0.448 46 D N 3.649 124.155 120.400 0.177 0.000 2.421 46 D HA 0.314 4.953 4.640 -0.002 0.000 0.254 46 D C 1.310 177.591 176.300 -0.032 0.000 1.238 46 D CA -0.657 53.393 54.000 0.084 0.000 0.919 46 D CB 1.320 42.146 40.800 0.042 0.000 1.152 46 D HN 0.507 nan 8.370 nan 0.000 0.552 47 R N 2.529 122.978 120.500 -0.084 0.000 2.120 47 R HA -0.044 4.295 4.340 -0.002 0.000 0.234 47 R C 1.569 177.715 176.300 -0.258 0.000 1.123 47 R CA 0.635 56.509 56.100 -0.377 0.000 0.975 47 R CB -0.073 30.100 30.300 -0.211 0.000 0.866 47 R HN 0.211 nan 8.270 nan 0.000 0.446 48 R N 1.103 121.529 120.500 -0.124 0.000 2.127 48 R HA -0.102 4.237 4.340 -0.002 0.000 0.238 48 R C 2.276 178.535 176.300 -0.069 0.000 1.134 48 R CA 1.617 57.671 56.100 -0.077 0.000 0.975 48 R CB -0.519 29.757 30.300 -0.040 0.000 0.865 48 R HN 0.086 nan 8.270 nan 0.000 0.447 49 V N 1.752 121.620 119.914 -0.076 0.000 2.220 49 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 49 V C -0.851 175.219 176.094 -0.041 0.000 1.049 49 V CA 2.026 64.298 62.300 -0.046 0.000 1.003 49 V CB -1.264 30.545 31.823 -0.024 0.000 0.634 49 V HN 0.285 nan 8.190 nan 0.000 0.444 50 P HA -0.140 nan 4.420 nan 0.000 0.220 50 P C 1.417 178.753 177.300 0.059 0.000 1.148 50 P CA 1.405 64.511 63.100 0.010 0.000 0.803 50 P CB 0.154 31.878 31.700 0.040 0.000 0.782 51 E N -0.280 119.930 120.200 0.016 0.000 2.072 51 E HA -0.166 4.183 4.350 -0.002 0.000 0.190 51 E C 2.357 178.971 176.600 0.023 0.000 0.982 51 E CA 0.860 57.284 56.400 0.041 0.000 0.803 51 E CB -0.462 29.223 29.700 -0.025 0.000 0.755 51 E HN 0.132 nan 8.360 nan 0.000 0.453 52 Q N 0.844 120.643 119.800 -0.002 0.000 2.079 52 Q HA -0.180 4.159 4.340 -0.002 0.000 0.200 52 Q C 1.666 177.662 176.000 -0.006 0.000 0.974 52 Q CA 1.256 57.056 55.803 -0.004 0.000 0.840 52 Q CB 0.098 28.829 28.738 -0.011 0.000 0.898 52 Q HN 0.143 nan 8.270 nan 0.000 0.430 53 K N 0.418 120.814 120.400 -0.007 0.000 2.057 53 K HA -0.090 4.229 4.320 -0.002 0.000 0.207 53 K C 2.373 178.959 176.600 -0.023 0.000 1.049 53 K CA 0.873 57.148 56.287 -0.020 0.000 0.931 53 K CB -0.203 32.289 32.500 -0.012 0.000 0.714 53 K HN 0.267 nan 8.250 nan 0.000 0.440 54 L N 0.238 121.464 121.223 0.005 0.000 2.027 54 L HA -0.112 4.227 4.340 -0.002 0.000 0.206 54 L C 2.601 179.489 176.870 0.029 0.000 1.074 54 L CA 1.438 56.289 54.840 0.018 0.000 0.745 54 L CB -0.889 41.188 42.059 0.029 0.000 0.898 54 L HN 0.300 nan 8.230 nan 0.000 0.433 55 G N -0.613 108.204 108.800 0.027 0.000 2.432 55 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.219 55 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.219 55 G C 1.737 176.647 174.900 0.017 0.000 1.135 55 G CA 0.794 45.913 45.100 0.032 0.000 0.767 55 G HN 0.472 nan 8.290 nan 0.000 0.550 56 A N 1.078 123.888 122.820 -0.018 0.000 1.930 56 A HA 0.353 4.672 4.320 -0.002 0.000 0.217 56 A C 2.762 180.274 177.584 -0.119 0.000 1.175 56 A CA 2.006 54.010 52.037 -0.055 0.000 0.627 56 A CB -0.633 18.326 19.000 -0.069 0.000 0.815 56 A HN 0.717 nan 8.150 nan 0.000 0.443 57 A N -0.307 122.413 122.820 -0.166 0.000 2.015 57 A HA 0.039 4.358 4.320 -0.002 0.000 0.219 57 A C 2.045 179.624 177.584 -0.008 0.000 1.163 57 A CA 1.260 53.058 52.037 -0.398 0.000 0.646 57 A CB -0.497 18.270 19.000 -0.389 0.000 0.806 57 A HN 0.500 nan 8.150 nan 0.000 0.448 58 I N -0.437 120.242 120.570 0.182 0.000 2.286 58 I HA -0.168 4.001 4.170 -0.002 0.000 0.245 58 I C 1.687 177.955 176.117 0.251 0.000 1.104 58 I CA 1.183 62.692 61.300 0.349 0.000 1.397 58 I CB -0.396 37.741 38.000 0.228 0.000 1.072 58 I HN 0.181 nan 8.210 nan 0.000 0.417 59 D N 0.630 121.101 120.400 0.118 0.000 2.144 59 D HA -0.213 4.426 4.640 -0.002 0.000 0.199 59 D C 1.972 178.309 176.300 0.062 0.000 0.984 59 D CA 1.142 55.189 54.000 0.078 0.000 0.834 59 D CB -0.070 40.748 40.800 0.031 0.000 0.955 59 D HN 0.294 nan 8.370 nan 0.000 0.465 60 E N -0.108 120.106 120.200 0.024 0.000 2.028 60 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 60 E C 1.925 178.582 176.600 0.094 0.000 0.988 60 E CA 0.713 57.119 56.400 0.011 0.000 0.799 60 E CB -0.539 29.095 29.700 -0.110 0.000 0.755 60 E HN 0.251 nan 8.360 nan 0.000 0.447 61 F N 0.919 120.884 119.950 0.026 0.000 2.065 61 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 61 F C 2.094 177.889 175.800 -0.008 0.000 1.112 61 F CA 2.092 60.065 58.000 -0.045 0.000 1.212 61 F CB -0.664 38.131 39.000 -0.342 0.000 0.975 61 F HN 0.138 nan 8.300 nan 0.000 0.476 62 A N -0.608 122.343 122.820 0.218 0.000 2.076 62 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 62 A C 2.226 179.800 177.584 -0.016 0.000 1.160 62 A CA 1.866 53.972 52.037 0.115 0.000 0.653 62 A CB -1.268 17.833 19.000 0.168 0.000 0.801 62 A HN 0.546 nan 8.150 nan 0.000 0.455 63 S N -1.054 114.630 115.700 -0.028 0.000 2.528 63 S HA 0.252 4.721 4.470 -0.002 0.000 0.219 63 S C 0.546 175.095 174.600 -0.084 0.000 0.985 63 S CA -0.336 57.840 58.200 -0.040 0.000 0.914 63 S CB -0.497 62.692 63.200 -0.018 0.000 0.776 63 S HN 0.373 nan 8.310 nan 0.000 0.526 64 L N 2.674 123.801 121.223 -0.160 0.000 2.371 64 L HA 0.550 4.889 4.340 -0.002 0.000 0.272 64 L C 0.487 177.253 176.870 -0.173 0.000 1.124 64 L CA -0.584 54.145 54.840 -0.185 0.000 0.816 64 L CB 0.802 42.689 42.059 -0.287 0.000 1.129 64 L HN 0.451 nan 8.230 nan 0.000 0.448 65 R N 2.290 122.722 120.500 -0.114 0.000 2.752 65 R HA 0.714 5.053 4.340 -0.002 0.000 0.271 65 R C -1.687 174.587 176.300 -0.045 0.000 1.026 65 R CA -1.109 54.943 56.100 -0.080 0.000 0.901 65 R CB 1.140 31.401 30.300 -0.065 0.000 1.243 65 R HN 0.323 nan 8.270 nan 0.000 0.463 66 L N 0.837 122.049 121.223 -0.019 0.000 2.379 66 L HA 0.526 4.865 4.340 -0.002 0.000 0.269 66 L C -2.064 174.824 176.870 0.030 0.000 1.084 66 L CA -2.430 52.434 54.840 0.039 0.000 0.802 66 L CB 1.003 43.092 42.059 0.050 0.000 1.175 66 L HN 0.422 nan 8.230 nan 0.000 0.448 67 P HA 0.076 nan 4.420 nan 0.000 0.269 67 P C -1.171 175.980 177.300 -0.247 0.000 1.211 67 P CA 0.225 63.167 63.100 -0.264 0.000 0.781 67 P CB 0.512 32.047 31.700 -0.275 0.000 0.877 68 D N -0.592 119.403 120.400 -0.675 0.000 2.808 68 D HA 0.141 4.780 4.640 -0.002 0.000 0.294 68 D C -1.243 174.888 176.300 -0.281 0.000 1.278 68 D CA -0.624 53.219 54.000 -0.261 0.000 0.756 68 D CB 1.042 41.868 40.800 0.045 0.000 1.271 68 D HN 0.069 nan 8.370 nan 0.000 0.425 69 R N 1.483 122.001 120.500 0.030 0.000 2.235 69 R HA 0.485 4.824 4.340 -0.002 0.000 0.338 69 R C -0.555 175.768 176.300 0.039 0.000 1.087 69 R CA -0.278 55.872 56.100 0.083 0.000 0.948 69 R CB 0.131 30.527 30.300 0.159 0.000 1.099 69 R HN 0.286 nan 8.270 nan 0.000 0.483 70 I N 3.615 124.188 120.570 0.005 0.000 2.437 70 I HA 0.111 4.280 4.170 -0.002 0.000 0.279 70 I C -0.604 175.519 176.117 0.011 0.000 1.028 70 I CA -0.314 60.988 61.300 0.003 0.000 1.142 70 I CB 1.467 39.455 38.000 -0.020 0.000 1.266 70 I HN 0.482 nan 8.210 nan 0.000 0.461 71 D N 5.233 125.646 120.400 0.021 0.000 2.760 71 D HA -0.134 4.505 4.640 -0.002 0.000 0.244 71 D C 0.951 177.266 176.300 0.025 0.000 1.096 71 D CA 1.610 55.621 54.000 0.020 0.000 0.716 71 D CB -1.015 39.791 40.800 0.012 0.000 1.075 71 D HN 1.085 nan 8.370 nan 0.000 0.434 72 G N 0.282 109.103 108.800 0.035 0.000 2.273 72 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.280 72 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.280 72 G C 0.243 175.170 174.900 0.045 0.000 1.047 72 G CA 0.710 45.833 45.100 0.039 0.000 0.869 72 G HN 0.664 nan 8.290 nan 0.000 0.502 73 R N -1.518 119.016 120.500 0.057 0.000 2.536 73 R HA 0.403 4.742 4.340 -0.002 0.000 0.269 73 R C -1.092 175.269 176.300 0.103 0.000 1.113 73 R CA -1.029 55.114 56.100 0.071 0.000 0.948 73 R CB 0.669 30.993 30.300 0.039 0.000 1.237 73 R HN 0.199 nan 8.270 nan 0.000 0.441 74 F N 6.024 125.960 119.950 -0.024 0.000 2.541 74 F HA 0.201 4.730 4.527 0.003 0.000 0.347 74 F C -0.317 175.467 175.800 -0.027 0.000 1.242 74 F CA -0.200 57.779 58.000 -0.035 0.000 1.123 74 F CB 0.444 39.405 39.000 -0.065 0.000 1.354 74 F HN 0.126 nan 8.300 nan 0.000 0.621 75 V N 4.118 123.865 119.914 -0.278 0.000 2.408 75 V HA 0.148 4.267 4.120 -0.002 0.000 0.267 75 V C 0.311 176.201 176.094 -0.339 0.000 1.047 75 V CA -1.043 61.128 62.300 -0.215 0.000 0.937 75 V CB 0.555 32.301 31.823 -0.128 0.000 0.999 75 V HN 0.431 nan 8.190 nan 0.000 0.472 76 D N 3.630 123.911 120.400 -0.199 0.000 2.419 76 D HA 0.327 4.966 4.640 -0.002 0.000 0.236 76 D C 0.865 177.088 176.300 -0.128 0.000 1.165 76 D CA 1.120 55.026 54.000 -0.156 0.000 0.882 76 D CB 1.350 42.121 40.800 -0.049 0.000 1.201 76 D HN 0.808 nan 8.370 nan 0.000 0.443 77 G N 1.844 110.585 108.800 -0.098 0.000 2.712 77 G HA2 0.200 4.159 3.960 -0.002 0.000 0.258 77 G HA3 0.200 4.159 3.960 -0.002 0.000 0.258 77 G C -0.165 174.701 174.900 -0.057 0.000 1.241 77 G CA -0.558 44.499 45.100 -0.070 0.000 0.923 77 G HN 0.424 nan 8.290 nan 0.000 0.548 78 R N -0.234 120.233 120.500 -0.055 0.000 2.428 78 R HA 0.436 4.775 4.340 -0.002 0.000 0.294 78 R C -0.482 175.794 176.300 -0.041 0.000 1.000 78 R CA -0.931 55.141 56.100 -0.046 0.000 0.960 78 R CB 1.030 31.301 30.300 -0.048 0.000 1.076 78 R HN 0.370 nan 8.270 nan 0.000 0.475 79 R N 0.896 121.379 120.500 -0.029 0.000 2.265 79 R HA 0.368 4.707 4.340 -0.002 0.000 0.314 79 R C -0.419 175.876 176.300 -0.008 0.000 1.053 79 R CA 0.002 56.089 56.100 -0.021 0.000 0.931 79 R CB 1.261 31.551 30.300 -0.016 0.000 1.024 79 R HN 0.848 nan 8.270 nan 0.000 0.457 80 A N 3.274 126.094 122.820 0.000 0.000 2.354 80 A HA 0.190 4.509 4.320 -0.002 0.000 0.269 80 A C -0.269 177.355 177.584 0.067 0.000 1.109 80 A CA -0.422 51.640 52.037 0.042 0.000 0.800 80 A CB 0.314 19.347 19.000 0.055 0.000 1.045 80 A HN 0.726 nan 8.150 nan 0.000 0.489 81 N N 2.717 121.470 118.700 0.088 0.000 2.602 81 N HA 0.210 4.949 4.740 -0.002 0.000 0.238 81 N C 0.676 176.286 175.510 0.167 0.000 1.084 81 N CA -0.315 52.784 53.050 0.082 0.000 0.952 81 N CB -0.159 38.348 38.487 0.033 0.000 1.244 81 N HN 0.585 nan 8.380 nan 0.000 0.512 82 L N 1.253 122.592 121.223 0.194 0.000 2.187 82 L HA -0.172 4.167 4.340 -0.002 0.000 0.213 82 L C 2.292 179.337 176.870 0.290 0.000 1.100 82 L CA 1.521 56.550 54.840 0.315 0.000 0.765 82 L CB -1.168 40.976 42.059 0.142 0.000 0.904 82 L HN 0.567 nan 8.230 nan 0.000 0.437 83 T N -2.446 112.192 114.554 0.140 0.000 2.822 83 T HA -0.149 4.200 4.350 -0.002 0.000 0.270 83 T C 1.773 176.505 174.700 0.053 0.000 1.064 83 T CA 1.366 63.518 62.100 0.087 0.000 1.131 83 T CB -0.763 68.132 68.868 0.046 0.000 0.858 83 T HN 0.153 nan 8.240 nan 0.000 0.483 84 V N 0.576 120.484 119.914 -0.010 0.000 2.343 84 V HA -0.077 4.042 4.120 -0.002 0.000 0.247 84 V C 2.366 178.320 176.094 -0.232 0.000 1.051 84 V CA 1.782 63.975 62.300 -0.178 0.000 1.036 84 V CB -1.014 30.602 31.823 -0.344 0.000 0.654 84 V HN 0.463 nan 8.190 nan 0.000 0.451 85 F N 0.382 120.350 119.950 0.030 0.000 2.146 85 F HA -0.108 4.418 4.527 -0.001 0.000 0.298 85 F C 2.370 178.194 175.800 0.040 0.000 1.096 85 F CA 1.535 59.563 58.000 0.047 0.000 1.275 85 F CB -0.708 38.318 39.000 0.043 0.000 1.008 85 F HN 0.148 nan 8.300 nan 0.000 0.480 86 D N 0.474 120.992 120.400 0.196 0.000 2.133 86 D HA -0.181 4.458 4.640 -0.002 0.000 0.195 86 D C 1.772 178.113 176.300 0.067 0.000 0.997 86 D CA 1.586 55.655 54.000 0.115 0.000 0.840 86 D CB -0.527 40.327 40.800 0.091 0.000 0.947 86 D HN 0.218 nan 8.370 nan 0.000 0.452 87 D N 0.343 120.766 120.400 0.038 0.000 2.123 87 D HA -0.119 4.520 4.640 -0.002 0.000 0.196 87 D C 1.998 178.307 176.300 0.015 0.000 0.992 87 D CA 1.350 55.359 54.000 0.015 0.000 0.833 87 D CB -0.335 40.459 40.800 -0.010 0.000 0.954 87 D HN 0.166 nan 8.370 nan 0.000 0.455 88 A N 0.733 123.560 122.820 0.011 0.000 1.933 88 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 88 A C 2.177 179.775 177.584 0.024 0.000 1.175 88 A CA 1.154 53.199 52.037 0.013 0.000 0.628 88 A CB -0.298 18.710 19.000 0.013 0.000 0.814 88 A HN 0.120 nan 8.150 nan 0.000 0.444 89 R N -0.870 119.658 120.500 0.047 0.000 2.066 89 R HA -0.073 4.266 4.340 -0.002 0.000 0.232 89 R C 2.202 178.521 176.300 0.031 0.000 1.131 89 R CA 1.424 57.546 56.100 0.038 0.000 0.955 89 R CB -0.827 29.508 30.300 0.058 0.000 0.851 89 R HN 0.464 nan 8.270 nan 0.000 0.432 90 V N 0.917 120.853 119.914 0.036 0.000 2.490 90 V HA -0.150 3.969 4.120 -0.002 0.000 0.250 90 V C 2.108 178.226 176.094 0.039 0.000 1.061 90 V CA 2.060 64.380 62.300 0.034 0.000 1.064 90 V CB -0.338 31.503 31.823 0.031 0.000 0.670 90 V HN 0.345 nan 8.190 nan 0.000 0.461 91 A N -0.280 122.563 122.820 0.039 0.000 1.898 91 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 91 A C 2.361 179.996 177.584 0.086 0.000 1.181 91 A CA 2.053 54.121 52.037 0.051 0.000 0.620 91 A CB -0.813 18.207 19.000 0.034 0.000 0.819 91 A HN 0.490 nan 8.150 nan 0.000 0.442 92 V N 0.051 120.007 119.914 0.069 0.000 2.343 92 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 92 V C 2.640 178.804 176.094 0.117 0.000 1.051 92 V CA 2.268 64.628 62.300 0.101 0.000 1.036 92 V CB -0.808 30.990 31.823 -0.042 0.000 0.654 92 V HN 0.533 nan 8.190 nan 0.000 0.451 93 R N 0.078 120.617 120.500 0.065 0.000 2.096 93 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 93 R C 2.443 178.773 176.300 0.051 0.000 1.127 93 R CA 1.500 57.630 56.100 0.049 0.000 0.968 93 R CB -0.775 29.543 30.300 0.030 0.000 0.861 93 R HN 0.593 nan 8.270 nan 0.000 0.440 94 G N -0.307 108.532 108.800 0.065 0.000 2.403 94 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.216 94 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.216 94 G C 1.156 176.098 174.900 0.070 0.000 1.154 94 G CA 0.858 45.992 45.100 0.057 0.000 0.784 94 G HN 0.334 nan 8.290 nan 0.000 0.538 95 H N 1.258 120.331 119.070 0.005 0.000 2.321 95 H HA 0.106 4.661 4.556 -0.002 0.000 0.300 95 H C 2.692 177.978 175.328 -0.071 0.000 1.087 95 H CA 1.817 57.852 56.048 -0.023 0.000 1.319 95 H CB -0.330 29.443 29.762 0.018 0.000 1.379 95 H HN 0.268 nan 8.280 nan 0.000 0.501 96 A N 1.064 123.853 122.820 -0.051 0.000 1.883 96 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 96 A C 2.473 179.974 177.584 -0.139 0.000 1.186 96 A CA 1.827 53.795 52.037 -0.115 0.000 0.624 96 A CB -0.499 18.506 19.000 0.008 0.000 0.822 96 A HN 0.482 nan 8.150 nan 0.000 0.444 97 R N -0.748 119.708 120.500 -0.074 0.000 2.081 97 R HA -0.084 4.255 4.340 -0.002 0.000 0.235 97 R C 2.488 178.739 176.300 -0.082 0.000 1.131 97 R CA 1.225 57.291 56.100 -0.057 0.000 0.960 97 R CB -0.525 29.762 30.300 -0.023 0.000 0.856 97 R HN 0.523 nan 8.270 nan 0.000 0.436 98 A N 1.220 123.975 122.820 -0.108 0.000 1.972 98 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 98 A C 2.053 179.537 177.584 -0.167 0.000 1.169 98 A CA 1.203 53.176 52.037 -0.107 0.000 0.635 98 A CB -0.293 18.657 19.000 -0.082 0.000 0.810 98 A HN 0.350 nan 8.150 nan 0.000 0.446 99 Q N -0.594 118.992 119.800 -0.357 0.000 2.046 99 Q HA -0.135 4.204 4.340 -0.002 0.000 0.200 99 Q C 2.355 178.288 176.000 -0.112 0.000 0.975 99 Q CA 1.358 56.865 55.803 -0.494 0.000 0.836 99 Q CB -0.212 27.880 28.738 -1.078 0.000 0.896 99 Q HN 0.645 nan 8.270 nan 0.000 0.428 100 R N 0.697 121.140 120.500 -0.096 0.000 2.091 100 R HA -0.115 4.224 4.340 -0.002 0.000 0.238 100 R C 1.878 178.195 176.300 0.027 0.000 1.136 100 R CA 1.327 57.428 56.100 0.003 0.000 0.959 100 R CB -0.519 29.774 30.300 -0.012 0.000 0.856 100 R HN 0.247 nan 8.270 nan 0.000 0.437 101 N N 1.251 119.954 118.700 0.004 0.000 2.043 101 N HA -0.155 4.584 4.740 -0.002 0.000 0.193 101 N C 1.754 177.289 175.510 0.042 0.000 1.037 101 N CA 0.972 54.032 53.050 0.017 0.000 0.851 101 N CB -0.403 38.088 38.487 0.006 0.000 1.027 101 N HN 0.123 nan 8.380 nan 0.000 0.422 102 L N -0.003 121.261 121.223 0.068 0.000 2.046 102 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 102 L C 1.912 178.841 176.870 0.099 0.000 1.077 102 L CA 1.140 56.038 54.840 0.098 0.000 0.747 102 L CB -0.347 41.811 42.059 0.165 0.000 0.896 102 L HN 0.204 nan 8.230 nan 0.000 0.432 103 L N 0.245 121.556 121.223 0.147 0.000 2.131 103 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 103 L C 2.332 179.238 176.870 0.060 0.000 1.092 103 L CA 1.705 56.613 54.840 0.114 0.000 0.759 103 L CB -0.602 41.565 42.059 0.179 0.000 0.903 103 L HN 0.263 nan 8.230 nan 0.000 0.435 104 E N -1.307 118.925 120.200 0.053 0.000 2.107 104 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 104 E C 2.292 178.907 176.600 0.024 0.000 0.982 104 E CA 0.612 57.032 56.400 0.034 0.000 0.809 104 E CB 0.034 29.751 29.700 0.028 0.000 0.756 104 E HN 0.417 nan 8.360 nan 0.000 0.459 105 R N 0.158 120.673 120.500 0.025 0.000 2.066 105 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 105 R C 2.239 178.546 176.300 0.012 0.000 1.131 105 R CA 0.794 56.905 56.100 0.018 0.000 0.955 105 R CB -0.257 30.055 30.300 0.019 0.000 0.851 105 R HN 0.098 nan 8.270 nan 0.000 0.432 106 L N 1.346 122.576 121.223 0.011 0.000 2.012 106 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 106 L C 2.445 179.314 176.870 -0.002 0.000 1.073 106 L CA 1.908 56.747 54.840 -0.002 0.000 0.748 106 L CB -0.917 41.133 42.059 -0.014 0.000 0.891 106 L HN 0.279 nan 8.230 nan 0.000 0.431 107 E N -1.784 118.419 120.200 0.005 0.000 2.110 107 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 107 E C 2.106 178.709 176.600 0.005 0.000 0.988 107 E CA 1.699 58.103 56.400 0.005 0.000 0.804 107 E CB -0.174 29.534 29.700 0.013 0.000 0.745 107 E HN 0.371 nan 8.360 nan 0.000 0.458 108 T N -0.079 114.479 114.554 0.007 0.000 2.857 108 T HA -0.162 4.187 4.350 -0.002 0.000 0.266 108 T C 1.751 176.453 174.700 0.003 0.000 1.048 108 T CA 1.515 63.619 62.100 0.006 0.000 1.139 108 T CB -0.235 68.637 68.868 0.008 0.000 0.874 108 T HN 0.447 nan 8.240 nan 0.000 0.455 109 E N 0.070 120.271 120.200 0.002 0.000 2.208 109 E HA -0.036 4.313 4.350 -0.002 0.000 0.193 109 E C 1.952 178.551 176.600 -0.002 0.000 0.988 109 E CA 0.702 57.102 56.400 -0.000 0.000 0.828 109 E CB -0.326 29.373 29.700 -0.001 0.000 0.763 109 E HN 0.521 nan 8.360 nan 0.000 0.478 110 L N 0.456 121.677 121.223 -0.003 0.000 2.558 110 L HA 0.301 4.640 4.340 -0.002 0.000 0.225 110 L C -0.056 176.812 176.870 -0.003 0.000 1.128 110 L CA 0.248 55.085 54.840 -0.005 0.000 0.868 110 L CB 0.250 42.304 42.059 -0.008 0.000 1.006 110 L HN 0.091 nan 8.230 nan 0.000 0.454 126 P HA 0.169 nan 4.420 nan 0.000 0.535 126 P C -0.737 176.563 177.300 -0.001 0.000 1.034 126 P CA -0.011 63.088 63.100 -0.000 0.000 2.508 126 P CB 1.135 32.835 31.700 -0.000 0.000 1.142 127 D N 1.440 121.839 120.400 -0.001 0.000 3.916 127 D HA -0.072 4.567 4.640 -0.002 0.000 0.250 127 D C -1.511 174.788 176.300 -0.002 0.000 1.058 127 D CA 0.736 54.735 54.000 -0.002 0.000 1.130 127 D CB 0.030 40.829 40.800 -0.002 0.000 0.913 127 D HN 0.150 nan 8.370 nan 0.000 0.418 128 P HA -0.162 nan 4.420 nan 0.000 0.219 128 P C 1.894 179.192 177.300 -0.003 0.000 1.146 128 P CA 0.763 63.862 63.100 -0.002 0.000 0.808 128 P CB 0.220 31.919 31.700 -0.002 0.000 0.779 129 I N -0.712 119.856 120.570 -0.004 0.000 2.252 129 I HA -0.199 3.970 4.170 -0.002 0.000 0.245 129 I C 2.756 178.869 176.117 -0.006 0.000 1.102 129 I CA 1.216 62.512 61.300 -0.006 0.000 1.385 129 I CB -1.052 36.944 38.000 -0.007 0.000 1.064 129 I HN -0.174 nan 8.210 nan 0.000 0.414 130 L N -0.441 120.779 121.223 -0.004 0.000 2.017 130 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 130 L C 2.715 179.584 176.870 -0.001 0.000 1.073 130 L CA 1.206 56.044 54.840 -0.003 0.000 0.745 130 L CB -0.654 41.404 42.059 -0.002 0.000 0.894 130 L HN 0.282 nan 8.230 nan 0.000 0.432 131 Q N 0.197 119.997 119.800 -0.000 0.000 2.050 131 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 131 Q C 2.158 178.160 176.000 0.002 0.000 0.980 131 Q CA 1.882 57.686 55.803 0.002 0.000 0.840 131 Q CB -0.787 27.952 28.738 0.002 0.000 0.898 131 Q HN 0.524 nan 8.270 nan 0.000 0.424 132 G N 1.207 110.006 108.800 -0.000 0.000 2.586 132 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 132 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 132 G C 1.576 176.475 174.900 -0.001 0.000 1.216 132 G CA 1.155 46.255 45.100 -0.001 0.000 0.786 132 G HN 0.373 nan 8.290 nan 0.000 0.583 133 L N -0.035 121.185 121.223 -0.005 0.000 2.081 133 L HA -0.142 4.197 4.340 -0.002 0.000 0.212 133 L C 2.990 179.859 176.870 -0.002 0.000 1.080 133 L CA 0.764 55.599 54.840 -0.008 0.000 0.754 133 L CB -0.673 41.379 42.059 -0.012 0.000 0.893 133 L HN 0.145 nan 8.230 nan 0.000 0.433 134 V N 0.040 119.955 119.914 0.002 0.000 2.407 134 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 134 V C 2.057 178.159 176.094 0.013 0.000 1.055 134 V CA 2.032 64.336 62.300 0.007 0.000 1.049 134 V CB -0.337 31.490 31.823 0.007 0.000 0.662 134 V HN 0.450 nan 8.190 nan 0.000 0.455 135 D N -0.536 119.871 120.400 0.012 0.000 2.117 135 D HA -0.117 4.522 4.640 -0.002 0.000 0.198 135 D C 2.141 178.454 176.300 0.022 0.000 0.982 135 D CA 1.247 55.258 54.000 0.018 0.000 0.828 135 D CB -0.407 40.402 40.800 0.015 0.000 0.967 135 D HN 0.315 nan 8.370 nan 0.000 0.464 136 V N 1.240 121.163 119.914 0.015 0.000 2.287 136 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 136 V C 2.500 178.609 176.094 0.026 0.000 1.053 136 V CA 1.231 63.541 62.300 0.016 0.000 1.027 136 V CB -0.449 31.374 31.823 -0.000 0.000 0.646 136 V HN 0.206 nan 8.190 nan 0.000 0.447 137 I N 0.687 121.269 120.570 0.020 0.000 2.151 137 I HA -0.236 3.933 4.170 -0.002 0.000 0.243 137 I C 2.626 178.774 176.117 0.052 0.000 1.080 137 I CA 1.886 63.205 61.300 0.031 0.000 1.339 137 I CB -1.010 37.003 38.000 0.022 0.000 1.039 137 I HN 0.429 nan 8.210 nan 0.000 0.409 138 G N -0.263 108.564 108.800 0.045 0.000 2.440 138 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 138 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 138 G C 1.614 176.557 174.900 0.072 0.000 1.154 138 G CA 0.465 45.596 45.100 0.052 0.000 0.767 138 G HN 0.257 nan 8.290 nan 0.000 0.552 139 Q N 0.534 120.378 119.800 0.073 0.000 2.079 139 Q HA -0.035 4.304 4.340 -0.002 0.000 0.200 139 Q C 2.817 178.893 176.000 0.127 0.000 0.974 139 Q CA 1.552 57.413 55.803 0.096 0.000 0.840 139 Q CB -1.117 27.666 28.738 0.075 0.000 0.898 139 Q HN 0.405 nan 8.270 nan 0.000 0.430 140 G N 0.757 109.626 108.800 0.115 0.000 2.459 140 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.217 140 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.217 140 G C 1.553 176.559 174.900 0.177 0.000 1.183 140 G CA 1.101 46.295 45.100 0.157 0.000 0.776 140 G HN 0.334 nan 8.290 nan 0.000 0.552 141 K N 0.061 120.543 120.400 0.136 0.000 2.127 141 K HA -0.101 4.218 4.320 -0.002 0.000 0.208 141 K C 2.847 179.510 176.600 0.106 0.000 1.047 141 K CA 1.485 57.838 56.287 0.110 0.000 0.927 141 K CB -0.217 32.330 32.500 0.078 0.000 0.716 141 K HN 0.289 nan 8.250 nan 0.000 0.450 142 S N 0.347 116.121 115.700 0.124 0.000 2.395 142 S HA -0.109 4.360 4.470 -0.002 0.000 0.225 142 S C 1.195 175.905 174.600 0.183 0.000 1.027 142 S CA 1.153 59.427 58.200 0.124 0.000 0.965 142 S CB -0.153 63.133 63.200 0.142 0.000 0.812 142 S HN 0.242 nan 8.310 nan 0.000 0.482 143 D N 1.564 122.134 120.400 0.284 0.000 2.117 143 D HA -0.064 4.575 4.640 -0.002 0.000 0.197 143 D C 1.827 178.343 176.300 0.361 0.000 0.987 143 D CA 0.961 55.218 54.000 0.429 0.000 0.829 143 D CB -0.438 40.611 40.800 0.415 0.000 0.961 143 D HN 0.404 nan 8.370 nan 0.000 0.460 144 I N 1.316 122.025 120.570 0.231 0.000 2.118 144 I HA -0.286 3.883 4.170 -0.002 0.000 0.241 144 I C 1.837 178.036 176.117 0.137 0.000 1.070 144 I CA 1.323 62.713 61.300 0.150 0.000 1.327 144 I CB -0.158 37.864 38.000 0.038 0.000 1.034 144 I HN -0.064 nan 8.210 nan 0.000 0.405 145 D N 1.003 121.450 120.400 0.080 0.000 2.084 145 D HA -0.117 4.522 4.640 -0.002 0.000 0.196 145 D C 2.277 178.557 176.300 -0.033 0.000 0.985 145 D CA 1.532 55.543 54.000 0.018 0.000 0.826 145 D CB -0.484 40.308 40.800 -0.013 0.000 0.978 145 D HN 0.338 nan 8.370 nan 0.000 0.456 146 A N 0.341 123.098 122.820 -0.106 0.000 1.917 146 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 146 A C 2.155 179.561 177.584 -0.297 0.000 1.182 146 A CA 1.405 53.210 52.037 -0.386 0.000 0.633 146 A CB -1.077 17.418 19.000 -0.842 0.000 0.819 146 A HN 0.224 nan 8.150 nan 0.000 0.448 147 Y N -0.471 119.858 120.300 0.048 0.000 2.220 147 Y HA 0.039 4.588 4.550 -0.002 0.000 0.291 147 Y C 2.902 178.850 175.900 0.081 0.000 1.129 147 Y CA 0.610 58.810 58.100 0.167 0.000 1.161 147 Y CB -0.583 38.096 38.460 0.365 0.000 0.997 147 Y HN 0.329 nan 8.280 nan 0.000 0.522 148 A N -0.900 122.050 122.820 0.217 0.000 1.902 148 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 148 A C 2.298 179.887 177.584 0.008 0.000 1.181 148 A CA 2.305 54.403 52.037 0.101 0.000 0.623 148 A CB -1.204 17.850 19.000 0.090 0.000 0.818 148 A HN 0.404 nan 8.150 nan 0.000 0.443 149 T N 0.208 114.745 114.554 -0.029 0.000 2.708 149 T HA -0.110 4.239 4.350 -0.002 0.000 0.266 149 T C 1.804 176.459 174.700 -0.075 0.000 1.037 149 T CA 1.681 63.740 62.100 -0.068 0.000 1.146 149 T CB -0.390 68.408 68.868 -0.116 0.000 0.865 149 T HN 0.403 nan 8.240 nan 0.000 0.435 150 I N 0.588 121.100 120.570 -0.096 0.000 2.202 150 I HA -0.141 4.028 4.170 -0.002 0.000 0.242 150 I C 2.482 178.573 176.117 -0.044 0.000 1.091 150 I CA 0.845 62.093 61.300 -0.087 0.000 1.368 150 I CB -0.417 37.509 38.000 -0.123 0.000 1.058 150 I HN 0.060 nan 8.210 nan 0.000 0.410 151 V N 0.390 120.280 119.914 -0.041 0.000 2.287 151 V HA -0.331 3.788 4.120 -0.002 0.000 0.248 151 V C 2.463 178.514 176.094 -0.071 0.000 1.053 151 V CA 2.032 64.267 62.300 -0.109 0.000 1.027 151 V CB -0.646 30.973 31.823 -0.340 0.000 0.646 151 V HN 0.448 nan 8.190 nan 0.000 0.447 152 E N 0.000 120.168 120.200 -0.054 0.000 2.070 152 E HA -0.242 4.107 4.350 -0.002 0.000 0.197 152 E C 2.287 178.898 176.600 0.017 0.000 1.004 152 E CA 1.584 57.977 56.400 -0.012 0.000 0.805 152 E CB -0.480 29.213 29.700 -0.011 0.000 0.744 152 E HN 0.637 nan 8.360 nan 0.000 0.451 153 G N 0.954 109.755 108.800 0.001 0.000 2.418 153 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 153 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 153 G C 1.476 176.416 174.900 0.067 0.000 1.158 153 G CA 0.237 45.347 45.100 0.017 0.000 0.771 153 G HN 0.143 nan 8.290 nan 0.000 0.545 154 L N 1.080 122.336 121.223 0.056 0.000 2.156 154 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 154 L C 2.972 179.954 176.870 0.187 0.000 1.095 154 L CA 1.636 56.556 54.840 0.132 0.000 0.770 154 L CB -1.359 40.721 42.059 0.035 0.000 0.914 154 L HN 0.214 nan 8.230 nan 0.000 0.439 155 T N -0.640 113.993 114.554 0.133 0.000 2.821 155 T HA -0.166 4.183 4.350 -0.002 0.000 0.267 155 T C 1.973 176.803 174.700 0.217 0.000 1.046 155 T CA 1.087 63.318 62.100 0.218 0.000 1.139 155 T CB 0.080 69.048 68.868 0.167 0.000 0.871 155 T HN 0.169 nan 8.240 nan 0.000 0.454 156 K N 0.366 120.858 120.400 0.154 0.000 2.097 156 K HA -0.029 4.290 4.320 -0.002 0.000 0.205 156 K C 1.997 178.672 176.600 0.125 0.000 1.050 156 K CA 1.015 57.371 56.287 0.115 0.000 0.938 156 K CB -0.302 32.254 32.500 0.094 0.000 0.718 156 K HN 0.544 nan 8.250 nan 0.000 0.442 157 Y N -0.430 119.895 120.300 0.041 0.000 2.200 157 Y HA -0.207 4.341 4.550 -0.002 0.000 0.290 157 Y C 1.913 177.856 175.900 0.072 0.000 1.137 157 Y CA 1.072 59.196 58.100 0.040 0.000 1.163 157 Y CB -0.172 38.304 38.460 0.027 0.000 0.988 157 Y HN -0.016 nan 8.280 nan 0.000 0.518 158 F N 1.826 121.573 119.950 -0.338 0.000 2.102 158 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 158 F C 2.640 178.109 175.800 -0.552 0.000 1.105 158 F CA 2.130 59.819 58.000 -0.519 0.000 1.239 158 F CB -1.030 37.821 39.000 -0.249 0.000 0.991 158 F HN 0.270 nan 8.300 nan 0.000 0.474 159 Q N -0.631 118.876 119.800 -0.489 0.000 2.084 159 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 159 Q C 2.327 178.022 176.000 -0.508 0.000 0.978 159 Q CA 1.865 57.111 55.803 -0.929 0.000 0.844 159 Q CB -0.171 28.328 28.738 -0.398 0.000 0.898 159 Q HN 0.323 nan 8.270 nan 0.000 0.426 160 S N -0.317 115.238 115.700 -0.242 0.000 2.382 160 S HA -0.116 4.353 4.470 -0.002 0.000 0.228 160 S C 1.896 176.420 174.600 -0.127 0.000 1.027 160 S CA 1.186 59.313 58.200 -0.121 0.000 0.991 160 S CB -0.092 63.103 63.200 -0.008 0.000 0.823 160 S HN 0.259 nan 8.310 nan 0.000 0.469 161 V N 1.761 121.564 119.914 -0.184 0.000 2.358 161 V HA -0.150 3.969 4.120 -0.002 0.000 0.246 161 V C 2.586 178.626 176.094 -0.090 0.000 1.047 161 V CA 1.572 63.816 62.300 -0.094 0.000 1.035 161 V CB -1.149 30.634 31.823 -0.068 0.000 0.658 161 V HN 0.528 nan 8.190 nan 0.000 0.452 162 A N 0.055 122.742 122.820 -0.221 0.000 1.972 162 A HA -0.297 4.022 4.320 -0.002 0.000 0.219 162 A C 2.026 179.514 177.584 -0.161 0.000 1.169 162 A CA 2.158 54.043 52.037 -0.253 0.000 0.635 162 A CB -0.629 18.090 19.000 -0.469 0.000 0.810 162 A HN 0.583 nan 8.150 nan 0.000 0.446 163 D N -0.276 120.035 120.400 -0.149 0.000 2.097 163 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 163 D C 2.005 178.296 176.300 -0.015 0.000 0.984 163 D CA 2.046 56.005 54.000 -0.067 0.000 0.826 163 D CB -0.139 40.628 40.800 -0.055 0.000 0.973 163 D HN 0.383 nan 8.370 nan 0.000 0.460 164 V N -1.351 118.564 119.914 0.002 0.000 2.667 164 V HA -0.045 4.074 4.120 -0.002 0.000 0.252 164 V C 2.158 178.297 176.094 0.074 0.000 1.065 164 V CA 1.257 63.592 62.300 0.060 0.000 1.083 164 V CB -0.635 31.240 31.823 0.088 0.000 0.692 164 V HN 0.083 nan 8.190 nan 0.000 0.468 165 M N 2.167 121.782 119.600 0.025 0.000 2.460 165 M HA -0.028 4.451 4.480 -0.002 0.000 0.263 165 M C 2.097 178.395 176.300 -0.003 0.000 1.071 165 M CA 1.863 57.170 55.300 0.011 0.000 1.096 165 M CB -0.504 32.029 32.600 -0.112 0.000 1.408 165 M HN 0.758 nan 8.290 nan 0.000 0.463 166 S N -1.594 114.101 115.700 -0.008 0.000 2.527 166 S HA 0.094 4.563 4.470 -0.002 0.000 0.227 166 S C 1.818 176.419 174.600 0.002 0.000 1.059 166 S CA -0.064 58.129 58.200 -0.012 0.000 0.919 166 S CB -0.149 63.038 63.200 -0.021 0.000 0.805 166 S HN 0.469 nan 8.310 nan 0.000 0.500 167 K N 1.624 122.040 120.400 0.028 0.000 2.217 167 K HA 0.168 4.487 4.320 -0.002 0.000 0.202 167 K C 2.021 178.661 176.600 0.067 0.000 1.051 167 K CA 1.202 57.513 56.287 0.040 0.000 0.952 167 K CB -0.352 32.202 32.500 0.091 0.000 0.736 167 K HN 0.608 nan 8.250 nan 0.000 0.453 168 L N -1.019 120.283 121.223 0.132 0.000 2.552 168 L HA 0.026 4.365 4.340 -0.002 0.000 0.227 168 L C 1.611 178.546 176.870 0.109 0.000 1.146 168 L CA 0.879 55.852 54.840 0.223 0.000 0.858 168 L CB -0.150 42.025 42.059 0.193 0.000 0.969 168 L HN -0.010 nan 8.230 nan 0.000 0.451 169 Q N 0.879 120.694 119.800 0.024 0.000 2.291 169 Q HA -0.123 4.216 4.340 -0.002 0.000 0.205 169 Q C 1.301 177.264 176.000 -0.061 0.000 0.970 169 Q CA 1.631 57.435 55.803 0.002 0.000 0.876 169 Q CB 0.080 28.808 28.738 -0.017 0.000 0.935 169 Q HN 0.609 nan 8.270 nan 0.000 0.455 170 D N -1.401 118.874 120.400 -0.207 0.000 2.340 170 D HA -0.051 4.588 4.640 -0.002 0.000 0.220 170 D C 0.178 176.217 176.300 -0.434 0.000 1.039 170 D CA 0.517 54.310 54.000 -0.345 0.000 0.866 170 D CB 0.237 40.747 40.800 -0.483 0.000 0.913 170 D HN 0.429 nan 8.370 nan 0.000 0.523 171 Y N 0.031 120.319 120.300 -0.020 0.000 2.531 171 Y HA 0.302 4.850 4.550 -0.004 0.000 0.249 171 Y C 0.714 176.568 175.900 -0.077 0.000 1.168 171 Y CA -0.314 57.754 58.100 -0.052 0.000 1.226 171 Y CB 1.535 39.961 38.460 -0.057 0.000 1.177 171 Y HN -0.139 nan 8.280 nan 0.000 0.527 172 I N 1.590 122.195 120.570 0.058 0.000 2.512 172 I HA 0.368 4.537 4.170 -0.002 0.000 0.287 172 I C -0.852 175.305 176.117 0.068 0.000 1.069 172 I CA -0.187 61.135 61.300 0.037 0.000 1.056 172 I CB 1.237 39.306 38.000 0.115 0.000 1.229 172 I HN 0.035 nan 8.210 nan 0.000 0.429 173 S N 5.798 121.453 115.700 -0.075 0.000 2.806 173 S HA 0.907 5.376 4.470 -0.002 0.000 0.306 173 S C -0.483 173.717 174.600 -0.667 0.000 1.167 173 S CA -0.806 57.284 58.200 -0.184 0.000 0.847 173 S CB 1.821 64.936 63.200 -0.141 0.000 1.216 173 S HN 0.752 nan 8.310 nan 0.000 0.532 174 A N 0.287 122.572 122.820 -0.892 0.000 2.306 174 A HA 0.788 5.107 4.320 -0.002 0.000 0.330 174 A C 0.374 177.691 177.584 -0.445 0.000 1.146 174 A CA -0.570 50.910 52.037 -0.929 0.000 0.827 174 A CB 0.858 19.210 19.000 -1.079 0.000 1.178 174 A HN 0.644 nan 8.150 nan 0.000 0.490 175 K N 0.231 120.426 120.400 -0.342 0.000 2.157 175 K HA 0.085 4.404 4.320 -0.002 0.000 0.207 175 K C 0.982 177.489 176.600 -0.156 0.000 1.030 175 K CA 1.857 58.019 56.287 -0.207 0.000 0.965 175 K CB -0.123 32.279 32.500 -0.163 0.000 0.877 175 K HN 0.864 nan 8.250 nan 0.000 0.460 176 D N -1.412 118.905 120.400 -0.139 0.000 2.931 176 D HA 0.061 4.700 4.640 -0.002 0.000 0.241 176 D C 0.432 176.677 176.300 -0.092 0.000 1.494 176 D CA 0.228 54.172 54.000 -0.093 0.000 1.260 176 D CB 0.507 41.269 40.800 -0.063 0.000 0.953 176 D HN -0.043 nan 8.370 nan 0.000 0.240 177 D N -1.818 118.538 120.400 -0.074 0.000 2.424 177 D HA 0.056 4.695 4.640 -0.002 0.000 0.428 177 D C 0.068 176.353 176.300 -0.026 0.000 1.148 177 D CA 0.048 54.020 54.000 -0.048 0.000 0.986 177 D CB 1.267 42.054 40.800 -0.022 0.000 1.461 177 D HN -0.100 nan 8.370 nan 0.000 0.447 178 K N 0.946 121.328 120.400 -0.029 0.000 2.619 178 K HA 0.350 4.669 4.320 -0.002 0.000 0.201 178 K C -0.731 175.869 176.600 -0.000 0.000 1.090 178 K CA -0.098 56.190 56.287 0.002 0.000 1.063 178 K CB 0.353 32.862 32.500 0.016 0.000 0.810 178 K HN 0.031 nan 8.250 nan 0.000 0.506 179 N N 0.105 118.773 118.700 -0.055 0.000 2.405 179 N HA 0.391 5.130 4.740 -0.002 0.000 0.274 179 N C -1.240 174.152 175.510 -0.197 0.000 1.170 179 N CA -0.495 52.518 53.050 -0.063 0.000 0.848 179 N CB 1.756 40.220 38.487 -0.039 0.000 1.629 179 N HN -0.167 nan 8.380 nan 0.000 0.481 180 M N 0.895 120.369 119.600 -0.210 0.000 2.591 180 M HA 0.406 4.885 4.480 -0.002 0.000 0.306 180 M C -0.255 175.857 176.300 -0.314 0.000 1.190 180 M CA -0.511 54.550 55.300 -0.398 0.000 0.889 180 M CB 1.946 34.194 32.600 -0.586 0.000 1.728 180 M HN 0.119 nan 8.290 nan 0.000 0.458 181 K N 2.342 122.539 120.400 -0.338 0.000 2.206 181 K HA 0.692 5.011 4.320 -0.002 0.000 0.264 181 K C -1.837 174.584 176.600 -0.297 0.000 0.967 181 K CA -0.387 55.730 56.287 -0.283 0.000 0.844 181 K CB 1.204 33.577 32.500 -0.212 0.000 1.099 181 K HN 0.886 nan 8.250 nan 0.000 0.441 182 I N 3.106 123.453 120.570 -0.372 0.000 2.500 182 I HA 0.179 4.348 4.170 -0.002 0.000 0.286 182 I C -1.259 174.665 176.117 -0.323 0.000 1.063 182 I CA -0.610 60.459 61.300 -0.386 0.000 1.062 182 I CB 1.528 39.128 38.000 -0.667 0.000 1.223 182 I HN 0.493 nan 8.210 nan 0.000 0.435 183 D N 6.163 126.457 120.400 -0.177 0.000 2.508 183 D HA 0.242 4.881 4.640 -0.002 0.000 0.224 183 D C 1.313 177.483 176.300 -0.216 0.000 1.171 183 D CA 0.377 54.284 54.000 -0.155 0.000 1.006 183 D CB 1.311 42.078 40.800 -0.054 0.000 1.073 183 D HN 0.739 nan 8.370 nan 0.000 0.513 184 G N 1.593 110.247 108.800 -0.244 0.000 2.440 184 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 184 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 184 G C 1.648 176.452 174.900 -0.160 0.000 1.154 184 G CA 0.711 45.680 45.100 -0.217 0.000 0.767 184 G HN 0.540 nan 8.290 nan 0.000 0.552 185 G N 0.737 109.447 108.800 -0.149 0.000 2.491 185 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.218 185 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.218 185 G C 1.823 176.603 174.900 -0.200 0.000 1.180 185 G CA 1.317 46.337 45.100 -0.133 0.000 0.774 185 G HN 0.489 nan 8.290 nan 0.000 0.562 186 K N -0.229 119.965 120.400 -0.343 0.000 2.063 186 K HA 0.014 4.333 4.320 -0.002 0.000 0.208 186 K C 2.486 178.753 176.600 -0.555 0.000 1.048 186 K CA 1.069 56.987 56.287 -0.616 0.000 0.928 186 K CB -0.225 31.517 32.500 -1.263 0.000 0.713 186 K HN 0.372 nan 8.250 nan 0.000 0.442 187 I N 0.774 121.108 120.570 -0.394 0.000 2.163 187 I HA -0.282 3.887 4.170 -0.002 0.000 0.240 187 I C 2.413 178.505 176.117 -0.041 0.000 1.081 187 I CA 1.111 62.330 61.300 -0.135 0.000 1.353 187 I CB -0.222 37.754 38.000 -0.041 0.000 1.054 187 I HN 0.111 nan 8.210 nan 0.000 0.407 188 K N 1.144 121.520 120.400 -0.040 0.000 2.077 188 K HA -0.279 4.040 4.320 -0.002 0.000 0.213 188 K C 2.099 178.695 176.600 -0.007 0.000 1.051 188 K CA 2.000 58.293 56.287 0.011 0.000 0.929 188 K CB -0.206 32.292 32.500 -0.004 0.000 0.715 188 K HN 0.365 nan 8.250 nan 0.000 0.451 189 A N 0.242 123.028 122.820 -0.056 0.000 2.015 189 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 189 A C 1.899 179.463 177.584 -0.033 0.000 1.163 189 A CA 0.945 52.951 52.037 -0.052 0.000 0.646 189 A CB -0.321 18.632 19.000 -0.078 0.000 0.806 189 A HN 0.242 nan 8.150 nan 0.000 0.448 190 L N -0.156 121.053 121.223 -0.023 0.000 2.056 190 L HA -0.058 4.281 4.340 -0.002 0.000 0.207 190 L C 2.315 179.208 176.870 0.038 0.000 1.078 190 L CA 1.517 56.370 54.840 0.021 0.000 0.749 190 L CB -0.613 41.483 42.059 0.062 0.000 0.901 190 L HN 0.414 nan 8.230 nan 0.000 0.433 191 I N -1.478 119.129 120.570 0.061 0.000 2.439 191 I HA -0.252 3.917 4.170 -0.002 0.000 0.251 191 I C 2.397 178.539 176.117 0.040 0.000 1.139 191 I CA 0.625 61.972 61.300 0.078 0.000 1.438 191 I CB -0.160 37.917 38.000 0.129 0.000 1.085 191 I HN 0.302 nan 8.210 nan 0.000 0.427 192 Q N 0.948 120.756 119.800 0.013 0.000 2.167 192 Q HA -0.234 4.105 4.340 -0.002 0.000 0.202 192 Q C 2.213 178.169 176.000 -0.072 0.000 0.970 192 Q CA 1.470 57.263 55.803 -0.017 0.000 0.855 192 Q CB -0.259 28.466 28.738 -0.023 0.000 0.911 192 Q HN 0.343 nan 8.270 nan 0.000 0.438 193 Q N -0.209 119.539 119.800 -0.086 0.000 2.096 193 Q HA -0.128 4.211 4.340 -0.002 0.000 0.204 193 Q C 1.890 177.788 176.000 -0.171 0.000 0.982 193 Q CA 1.958 57.650 55.803 -0.184 0.000 0.850 193 Q CB -0.179 28.504 28.738 -0.092 0.000 0.901 193 Q HN 0.401 nan 8.270 nan 0.000 0.422 194 V N 1.153 121.048 119.914 -0.032 0.000 2.295 194 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 194 V C 2.605 178.727 176.094 0.047 0.000 1.049 194 V CA 1.782 64.106 62.300 0.040 0.000 1.024 194 V CB -0.673 31.196 31.823 0.077 0.000 0.648 194 V HN 0.277 nan 8.190 nan 0.000 0.447 195 I N 0.523 121.109 120.570 0.026 0.000 2.163 195 I HA -0.271 3.898 4.170 -0.002 0.000 0.243 195 I C 2.282 178.399 176.117 0.000 0.000 1.085 195 I CA 1.831 63.146 61.300 0.025 0.000 1.347 195 I CB -0.590 37.422 38.000 0.019 0.000 1.044 195 I HN 0.311 nan 8.210 nan 0.000 0.408 196 D N -0.295 120.063 120.400 -0.070 0.000 2.178 196 D HA -0.159 4.480 4.640 -0.002 0.000 0.201 196 D C 1.342 177.687 176.300 0.075 0.000 0.980 196 D CA 1.475 55.428 54.000 -0.079 0.000 0.842 196 D CB -0.290 40.359 40.800 -0.250 0.000 0.948 196 D HN 0.550 nan 8.370 nan 0.000 0.472 197 H N -0.790 118.297 119.070 0.029 0.000 2.469 197 H HA 0.290 4.845 4.556 -0.001 0.000 0.286 197 H C 0.078 175.425 175.328 0.032 0.000 1.106 197 H CA -0.696 55.368 56.048 0.026 0.000 1.055 197 H CB 0.436 30.214 29.762 0.028 0.000 1.618 197 H HN -0.047 nan 8.280 nan 0.000 0.559 198 L N 3.664 124.965 121.223 0.130 0.000 2.490 198 L HA 0.075 4.414 4.340 -0.002 0.000 0.274 198 L C -1.620 175.280 176.870 0.050 0.000 1.201 198 L CA -1.667 53.222 54.840 0.081 0.000 0.869 198 L CB 0.230 42.300 42.059 0.018 0.000 1.123 198 L HN 0.154 nan 8.230 nan 0.000 0.484 199 P HA 0.154 nan 4.420 nan 0.000 0.278 199 P C -0.689 176.599 177.300 -0.021 0.000 1.238 199 P CA -0.362 62.747 63.100 0.015 0.000 0.794 199 P CB 1.189 32.907 31.700 0.028 0.000 0.955 200 T N 2.837 117.376 114.554 -0.026 0.000 2.855 200 T HA 0.598 4.947 4.350 -0.002 0.000 0.281 200 T C -0.095 174.574 174.700 -0.051 0.000 1.007 200 T CA -0.295 61.779 62.100 -0.042 0.000 1.009 200 T CB 0.446 69.293 68.868 -0.035 0.000 0.983 200 T HN 0.292 nan 8.240 nan 0.000 0.455 201 M N 2.884 122.442 119.600 -0.070 0.000 2.465 201 M HA 0.506 4.985 4.480 -0.002 0.000 0.316 201 M C -0.679 175.559 176.300 -0.103 0.000 1.121 201 M CA -0.851 54.397 55.300 -0.087 0.000 0.934 201 M CB 2.209 34.747 32.600 -0.104 0.000 1.692 201 M HN 0.335 nan 8.290 nan 0.000 0.444 202 Q N 2.559 122.293 119.800 -0.109 0.000 2.333 202 Q HA 0.628 4.967 4.340 -0.002 0.000 0.265 202 Q C -1.625 174.276 176.000 -0.165 0.000 0.989 202 Q CA -0.284 55.449 55.803 -0.116 0.000 0.842 202 Q CB 1.147 29.834 28.738 -0.085 0.000 1.262 202 Q HN 0.763 nan 8.270 nan 0.000 0.451 203 L N 4.939 126.035 121.223 -0.211 0.000 2.476 203 L HA 0.382 4.721 4.340 -0.002 0.000 0.264 203 L C -1.746 175.000 176.870 -0.208 0.000 1.224 203 L CA -1.873 52.785 54.840 -0.304 0.000 0.821 203 L CB 0.145 41.959 42.059 -0.409 0.000 1.101 203 L HN 0.617 nan 8.230 nan 0.000 0.488 204 P HA 0.080 nan 4.420 nan 0.000 0.271 204 P C -0.923 176.332 177.300 -0.074 0.000 1.216 204 P CA -0.393 62.637 63.100 -0.116 0.000 0.776 204 P CB 0.485 32.130 31.700 -0.092 0.000 0.881 205 K N 1.890 122.263 120.400 -0.044 0.000 2.550 205 K HA 0.238 4.557 4.320 -0.002 0.000 0.280 205 K C 0.884 177.481 176.600 -0.006 0.000 0.987 205 K CA 1.531 57.804 56.287 -0.024 0.000 1.048 205 K CB -0.629 31.863 32.500 -0.014 0.000 0.879 205 K HN 0.761 nan 8.250 nan 0.000 0.491 206 G N 1.884 110.685 108.800 0.002 0.000 2.374 206 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.289 206 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.289 206 G C -0.348 174.580 174.900 0.047 0.000 1.004 206 G CA 0.155 45.269 45.100 0.023 0.000 1.292 206 G HN 0.729 nan 8.290 nan 0.000 0.502 207 A N 0.601 123.452 122.820 0.051 0.000 2.365 207 A HA 0.694 5.013 4.320 -0.002 0.000 0.318 207 A C 0.009 177.704 177.584 0.184 0.000 1.091 207 A CA -0.346 51.766 52.037 0.125 0.000 0.763 207 A CB 1.273 20.285 19.000 0.021 0.000 1.248 207 A HN 0.503 nan 8.150 nan 0.000 0.442 208 D N 2.458 123.022 120.400 0.274 0.000 2.357 208 D HA 0.133 4.772 4.640 -0.002 0.000 0.265 208 D C 1.014 177.501 176.300 0.311 0.000 1.334 208 D CA 0.192 54.318 54.000 0.211 0.000 0.984 208 D CB -0.153 40.718 40.800 0.118 0.000 1.077 208 D HN 0.424 nan 8.370 nan 0.000 0.514 209 I N 2.743 123.431 120.570 0.198 0.000 2.226 209 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 209 I C 2.261 178.470 176.117 0.153 0.000 1.100 209 I CA 1.027 62.434 61.300 0.178 0.000 1.374 209 I CB -0.062 37.987 38.000 0.083 0.000 1.057 209 I HN 0.470 nan 8.210 nan 0.000 0.413 210 A N 1.389 124.264 122.820 0.092 0.000 1.908 210 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 210 A C 2.311 179.910 177.584 0.026 0.000 1.181 210 A CA 2.188 54.254 52.037 0.049 0.000 0.627 210 A CB -0.637 18.379 19.000 0.025 0.000 0.818 210 A HN 0.519 nan 8.150 nan 0.000 0.445 211 R N -1.805 118.696 120.500 0.002 0.000 2.115 211 R HA -0.120 4.219 4.340 -0.002 0.000 0.230 211 R C 1.687 177.862 176.300 -0.210 0.000 1.111 211 R CA 1.655 57.673 56.100 -0.136 0.000 0.976 211 R CB -0.665 29.495 30.300 -0.233 0.000 0.870 211 R HN 0.572 nan 8.270 nan 0.000 0.445 212 W N 0.811 122.097 121.300 -0.025 0.000 2.518 212 W HA 0.227 4.886 4.660 -0.002 0.000 0.273 212 W C 2.243 178.737 176.519 -0.042 0.000 1.247 212 W CA 0.371 57.689 57.345 -0.045 0.000 1.288 212 W CB 0.073 29.493 29.460 -0.068 0.000 1.107 212 W HN 0.012 nan 8.180 nan 0.000 0.586 213 R N 0.703 121.297 120.500 0.156 0.000 2.073 213 R HA -0.182 4.157 4.340 -0.002 0.000 0.234 213 R C 2.024 178.350 176.300 0.042 0.000 1.134 213 R CA 1.865 58.015 56.100 0.084 0.000 0.952 213 R CB -0.455 29.878 30.300 0.055 0.000 0.850 213 R HN 0.143 nan 8.270 nan 0.000 0.433 214 K N 0.903 121.309 120.400 0.011 0.000 2.116 214 K HA -0.087 4.232 4.320 -0.002 0.000 0.203 214 K C 1.889 178.476 176.600 -0.023 0.000 1.052 214 K CA 1.123 57.402 56.287 -0.014 0.000 0.952 214 K CB 0.119 32.599 32.500 -0.033 0.000 0.729 214 K HN 0.025 nan 8.250 nan 0.000 0.446 215 E N 0.832 121.001 120.200 -0.052 0.000 2.031 215 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 215 E C 2.026 178.651 176.600 0.043 0.000 0.994 215 E CA 1.512 57.878 56.400 -0.055 0.000 0.800 215 E CB -0.073 29.497 29.700 -0.217 0.000 0.752 215 E HN 0.378 nan 8.360 nan 0.000 0.447 216 L N -0.403 120.874 121.223 0.091 0.000 2.056 216 L HA -0.047 4.292 4.340 -0.002 0.000 0.207 216 L C 1.503 178.405 176.870 0.054 0.000 1.078 216 L CA 0.910 55.811 54.840 0.101 0.000 0.749 216 L CB -0.637 41.488 42.059 0.110 0.000 0.901 216 L HN 0.266 nan 8.230 nan 0.000 0.433 217 G N -0.142 108.678 108.800 0.034 0.000 2.549 217 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.404 217 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.404 217 G C -0.363 174.541 174.900 0.005 0.000 1.292 217 G CA -0.079 45.030 45.100 0.015 0.000 0.935 217 G HN 0.120 nan 8.290 nan 0.000 0.512 218 D N 0.140 120.538 120.400 -0.002 0.000 2.183 218 D HA 0.180 4.819 4.640 -0.002 0.000 0.203 218 D C 2.665 178.954 176.300 -0.018 0.000 0.969 218 D CA 1.793 55.788 54.000 -0.008 0.000 0.842 218 D CB -0.588 40.208 40.800 -0.007 0.000 0.957 218 D HN 0.967 nan 8.370 nan 0.000 0.484 219 A N 0.403 123.211 122.820 -0.020 0.000 2.131 219 A HA 0.006 4.325 4.320 -0.002 0.000 0.220 219 A C 1.327 178.869 177.584 -0.071 0.000 1.158 219 A CA 0.728 52.743 52.037 -0.037 0.000 0.665 219 A CB -0.021 18.962 19.000 -0.027 0.000 0.795 219 A HN 0.158 nan 8.150 nan 0.000 0.460 220 V N -1.804 118.079 119.914 -0.053 0.000 3.181 220 V HA 0.710 4.829 4.120 -0.002 0.000 0.314 220 V C -0.391 175.676 176.094 -0.045 0.000 1.173 220 V CA -0.405 61.855 62.300 -0.067 0.000 1.052 220 V CB 2.339 34.130 31.823 -0.053 0.000 1.123 220 V HN 0.185 nan 8.190 nan 0.000 0.454 221 S N 1.178 116.850 115.700 -0.047 0.000 2.546 221 S HA 0.680 5.149 4.470 -0.002 0.000 0.272 221 S C -1.275 173.308 174.600 -0.029 0.000 1.140 221 S CA -0.403 57.779 58.200 -0.031 0.000 0.920 221 S CB 1.354 64.533 63.200 -0.035 0.000 1.083 221 S HN 0.483 nan 8.310 nan 0.000 0.476 222 I N 2.370 122.933 120.570 -0.012 0.000 2.646 222 I HA 0.561 4.730 4.170 -0.002 0.000 0.299 222 I C 0.306 176.417 176.117 -0.009 0.000 1.036 222 I CA -0.762 60.531 61.300 -0.012 0.000 1.074 222 I CB 2.242 40.249 38.000 0.012 0.000 1.258 222 I HN 0.677 nan 8.210 nan 0.000 0.430 223 S N 1.733 117.423 115.700 -0.017 0.000 2.747 223 S HA 0.320 4.789 4.470 -0.002 0.000 0.300 223 S C 0.417 175.012 174.600 -0.008 0.000 1.121 223 S CA -0.739 57.454 58.200 -0.013 0.000 0.995 223 S CB 1.856 65.044 63.200 -0.019 0.000 1.113 223 S HN 0.609 nan 8.310 nan 0.000 0.547 224 D N 1.193 121.590 120.400 -0.004 0.000 2.264 224 D HA -0.054 4.585 4.640 -0.002 0.000 0.208 224 D C 1.534 177.830 176.300 -0.007 0.000 0.966 224 D CA 1.229 55.229 54.000 -0.000 0.000 0.864 224 D CB -0.378 40.423 40.800 0.001 0.000 0.933 224 D HN 0.599 nan 8.370 nan 0.000 0.499 225 S N -0.254 115.437 115.700 -0.015 0.000 2.522 225 S HA 0.215 4.684 4.470 -0.002 0.000 0.227 225 S C 1.842 176.420 174.600 -0.036 0.000 0.986 225 S CA 0.516 58.702 58.200 -0.022 0.000 0.929 225 S CB 0.365 63.551 63.200 -0.024 0.000 0.769 225 S HN 0.433 nan 8.310 nan 0.000 0.529 226 G N 0.926 109.702 108.800 -0.040 0.000 2.141 226 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.242 226 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.242 226 G C 0.006 174.853 174.900 -0.089 0.000 0.982 226 G CA -0.052 45.007 45.100 -0.070 0.000 0.662 226 G HN 0.476 nan 8.290 nan 0.000 0.527 227 V N 1.584 121.459 119.914 -0.065 0.000 2.387 227 V HA 0.461 4.580 4.120 -0.002 0.000 0.260 227 V C 1.023 177.076 176.094 -0.068 0.000 1.054 227 V CA 0.017 62.277 62.300 -0.067 0.000 0.967 227 V CB 1.254 33.047 31.823 -0.050 0.000 1.036 227 V HN 0.906 nan 8.190 nan 0.000 0.481 228 V N 5.579 125.440 119.914 -0.087 0.000 2.465 228 V HA 0.841 4.960 4.120 -0.002 0.000 0.279 228 V C 0.256 176.301 176.094 -0.081 0.000 1.045 228 V CA 0.287 62.537 62.300 -0.084 0.000 0.938 228 V CB 1.679 33.439 31.823 -0.104 0.000 0.986 228 V HN 0.994 nan 8.190 nan 0.000 0.467 229 T N 3.948 118.455 114.554 -0.078 0.000 2.916 229 T HA 0.718 5.067 4.350 -0.002 0.000 0.292 229 T C -0.518 174.108 174.700 -0.123 0.000 1.064 229 T CA -0.778 61.268 62.100 -0.090 0.000 1.011 229 T CB 1.593 70.421 68.868 -0.068 0.000 1.152 229 T HN 0.646 nan 8.240 nan 0.000 0.510 230 I N 2.674 123.139 120.570 -0.174 0.000 2.331 230 I HA 0.293 4.462 4.170 -0.002 0.000 0.292 230 I C 0.417 176.398 176.117 -0.226 0.000 0.998 230 I CA -0.794 60.337 61.300 -0.281 0.000 1.267 230 I CB 1.088 38.761 38.000 -0.545 0.000 1.386 230 I HN 0.644 nan 8.210 nan 0.000 0.476 231 N N 9.144 127.738 118.700 -0.178 0.000 2.447 231 N HA 0.074 4.813 4.740 -0.002 0.000 0.263 231 N C -1.850 173.605 175.510 -0.091 0.000 1.226 231 N CA -1.510 51.477 53.050 -0.104 0.000 0.906 231 N CB 0.830 39.276 38.487 -0.068 0.000 1.060 231 N HN 0.314 nan 8.380 nan 0.000 0.468 232 P HA 0.100 nan 4.420 nan 0.000 0.258 232 P C 0.051 177.362 177.300 0.018 0.000 1.416 232 P CA -0.066 63.032 63.100 -0.004 0.000 0.927 232 P CB 0.192 31.892 31.700 -0.000 0.000 1.444 233 D N 1.623 122.026 120.400 0.006 0.000 2.127 233 D HA -0.249 4.390 4.640 -0.002 0.000 0.190 233 D C 1.527 177.838 176.300 0.019 0.000 1.000 233 D CA 1.812 55.818 54.000 0.011 0.000 0.839 233 D CB -0.822 39.980 40.800 0.004 0.000 0.955 233 D HN 0.115 nan 8.370 nan 0.000 0.446 234 K N -0.096 120.322 120.400 0.030 0.000 2.057 234 K HA 0.089 4.408 4.320 -0.002 0.000 0.206 234 K C 2.392 178.994 176.600 0.002 0.000 1.050 234 K CA 0.683 56.978 56.287 0.014 0.000 0.935 234 K CB -0.261 32.260 32.500 0.035 0.000 0.715 234 K HN 0.157 nan 8.250 nan 0.000 0.439 235 L N 0.527 121.782 121.223 0.052 0.000 2.042 235 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 235 L C 2.294 179.193 176.870 0.047 0.000 1.076 235 L CA 1.296 56.169 54.840 0.055 0.000 0.749 235 L CB -0.452 41.670 42.059 0.105 0.000 0.893 235 L HN 0.202 nan 8.230 nan 0.000 0.432 236 I N -0.547 120.049 120.570 0.043 0.000 2.142 236 I HA -0.287 3.882 4.170 -0.002 0.000 0.240 236 I C 2.700 178.851 176.117 0.056 0.000 1.078 236 I CA 1.213 62.541 61.300 0.047 0.000 1.343 236 I CB -0.273 37.747 38.000 0.034 0.000 1.046 236 I HN 0.177 nan 8.210 nan 0.000 0.405 237 K N 0.390 120.813 120.400 0.038 0.000 2.020 237 K HA -0.212 4.107 4.320 -0.002 0.000 0.212 237 K C 2.119 178.765 176.600 0.076 0.000 1.050 237 K CA 1.819 58.132 56.287 0.044 0.000 0.929 237 K CB -0.446 32.060 32.500 0.010 0.000 0.714 237 K HN 0.347 nan 8.250 nan 0.000 0.443 238 M N 0.201 119.807 119.600 0.010 0.000 2.149 238 M HA -0.186 4.293 4.480 -0.002 0.000 0.261 238 M C 2.389 178.886 176.300 0.328 0.000 1.064 238 M CA 1.474 56.788 55.300 0.024 0.000 1.102 238 M CB -0.304 32.083 32.600 -0.355 0.000 1.369 238 M HN 0.111 nan 8.290 nan 0.000 0.408 239 R N 0.731 121.355 120.500 0.206 0.000 2.066 239 R HA -0.136 4.203 4.340 -0.002 0.000 0.232 239 R C 0.718 177.133 176.300 0.193 0.000 1.131 239 R CA 1.634 57.855 56.100 0.201 0.000 0.955 239 R CB -0.285 30.087 30.300 0.119 0.000 0.851 239 R HN 0.300 nan 8.270 nan 0.000 0.432 240 D N 0.165 120.662 120.400 0.161 0.000 2.352 240 D HA -0.046 4.593 4.640 -0.002 0.000 0.232 240 D C 1.416 177.830 176.300 0.191 0.000 1.055 240 D CA 0.771 54.856 54.000 0.141 0.000 0.891 240 D CB 0.402 41.262 40.800 0.100 0.000 0.897 240 D HN 0.334 nan 8.370 nan 0.000 0.529 241 S N -0.823 115.053 115.700 0.293 0.000 2.503 241 S HA 0.043 4.512 4.470 -0.002 0.000 0.215 241 S C 0.977 175.836 174.600 0.432 0.000 1.003 241 S CA -0.343 58.108 58.200 0.418 0.000 0.910 241 S CB 0.389 63.945 63.200 0.592 0.000 0.790 241 S HN -0.080 nan 8.310 nan 0.000 0.514 242 L N 2.737 124.150 121.223 0.316 0.000 2.468 242 L HA 0.565 4.904 4.340 -0.002 0.000 0.253 242 L C -1.989 174.950 176.870 0.115 0.000 1.237 242 L CA -1.293 53.621 54.840 0.123 0.000 0.823 242 L CB -0.623 41.477 42.059 0.068 0.000 1.124 242 L HN 0.234 nan 8.230 nan 0.000 0.504 243 P HA 0.482 nan 4.420 nan 0.000 0.297 243 P C -2.988 174.308 177.300 -0.006 0.000 1.272 243 P CA -2.118 61.038 63.100 0.093 0.000 1.052 243 P CB 1.468 33.334 31.700 0.276 0.000 1.498 244 P HA 0.041 nan 4.420 nan 0.000 0.268 244 P C -0.219 177.043 177.300 -0.063 0.000 1.205 244 P CA 0.423 63.513 63.100 -0.016 0.000 0.771 244 P CB 0.180 31.886 31.700 0.010 0.000 0.858 245 D N 1.756 122.110 120.400 -0.078 0.000 2.525 245 D HA 0.123 4.762 4.640 -0.002 0.000 0.235 245 D C 1.614 177.864 176.300 -0.083 0.000 1.137 245 D CA 2.110 56.051 54.000 -0.099 0.000 0.868 245 D CB 0.006 40.753 40.800 -0.088 0.000 1.180 245 D HN 0.721 nan 8.370 nan 0.000 0.465 246 G N 1.815 110.552 108.800 -0.104 0.000 2.141 246 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.231 246 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.231 246 G C 0.621 175.459 174.900 -0.102 0.000 0.984 246 G CA 0.529 45.575 45.100 -0.089 0.000 0.660 246 G HN 0.750 nan 8.290 nan 0.000 0.525 247 T N -0.460 114.004 114.554 -0.149 0.000 2.860 247 T HA 0.583 4.932 4.350 -0.002 0.000 0.299 247 T C 0.428 174.978 174.700 -0.250 0.000 1.045 247 T CA 0.696 62.708 62.100 -0.147 0.000 1.071 247 T CB 1.363 70.160 68.868 -0.119 0.000 0.985 247 T HN 1.728 nan 8.240 nan 0.000 0.537 248 V N 2.388 122.231 119.914 -0.118 0.000 2.532 248 V HA 0.696 4.815 4.120 -0.002 0.000 0.294 248 V C -1.468 174.734 176.094 0.180 0.000 1.036 248 V CA -1.059 61.183 62.300 -0.097 0.000 0.876 248 V CB 0.898 32.688 31.823 -0.055 0.000 1.012 248 V HN 0.841 nan 8.190 nan 0.000 0.432 249 W N 2.277 123.556 121.300 -0.035 0.000 2.647 249 W HA 0.662 5.313 4.660 -0.015 0.000 0.353 249 W C 0.204 176.734 176.519 0.019 0.000 1.080 249 W CA -0.830 56.520 57.345 0.008 0.000 1.208 249 W CB 1.328 30.817 29.460 0.049 0.000 1.396 249 W HN 0.825 nan 8.180 nan 0.000 0.573 250 D N -0.494 120.070 120.400 0.274 0.000 2.398 250 D HA 0.067 4.706 4.640 -0.002 0.000 0.247 250 D C 0.948 177.378 176.300 0.215 0.000 1.227 250 D CA -0.151 53.950 54.000 0.168 0.000 0.980 250 D CB 0.359 41.225 40.800 0.111 0.000 1.106 250 D HN 0.164 nan 8.370 nan 0.000 0.493 251 T N 0.221 114.870 114.554 0.159 0.000 2.778 251 T HA -0.154 4.195 4.350 -0.002 0.000 0.269 251 T C 1.765 176.609 174.700 0.240 0.000 1.050 251 T CA 1.993 64.212 62.100 0.198 0.000 1.137 251 T CB -0.285 68.666 68.868 0.138 0.000 0.860 251 T HN 0.604 nan 8.240 nan 0.000 0.468 252 A N 1.111 124.038 122.820 0.179 0.000 1.930 252 A HA 0.033 4.352 4.320 -0.002 0.000 0.215 252 A C 2.375 180.062 177.584 0.172 0.000 1.176 252 A CA 0.818 52.946 52.037 0.150 0.000 0.632 252 A CB -0.290 18.764 19.000 0.091 0.000 0.819 252 A HN 0.121 nan 8.150 nan 0.000 0.445 253 R N -1.395 119.217 120.500 0.187 0.000 2.075 253 R HA -0.097 4.242 4.340 -0.002 0.000 0.232 253 R C 1.924 178.465 176.300 0.401 0.000 1.126 253 R CA 1.722 57.908 56.100 0.143 0.000 0.963 253 R CB -1.027 29.289 30.300 0.027 0.000 0.858 253 R HN 0.698 nan 8.270 nan 0.000 0.435 254 Y N 1.089 121.658 120.300 0.449 0.000 2.200 254 Y HA -0.192 4.356 4.550 -0.004 0.000 0.290 254 Y C 2.391 178.593 175.900 0.503 0.000 1.137 254 Y CA 1.878 60.314 58.100 0.560 0.000 1.163 254 Y CB -0.106 38.580 38.460 0.377 0.000 0.988 254 Y HN 0.099 nan 8.280 nan 0.000 0.518 255 Q N -0.104 119.947 119.800 0.418 0.000 2.124 255 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 255 Q C 2.395 178.477 176.000 0.138 0.000 0.977 255 Q CA 1.563 57.508 55.803 0.237 0.000 0.850 255 Q CB -0.321 28.553 28.738 0.226 0.000 0.901 255 Q HN 0.622 nan 8.270 nan 0.000 0.429 256 A N -0.115 122.806 122.820 0.169 0.000 1.858 256 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 256 A C 1.739 179.411 177.584 0.147 0.000 1.190 256 A CA 1.509 53.619 52.037 0.120 0.000 0.617 256 A CB -1.232 17.821 19.000 0.090 0.000 0.827 256 A HN 0.746 nan 8.150 nan 0.000 0.443 257 W N 1.843 123.162 121.300 0.031 0.000 2.380 257 W HA -0.260 4.405 4.660 0.009 0.000 0.317 257 W C 1.872 178.397 176.519 0.011 0.000 1.196 257 W CA 2.118 59.507 57.345 0.073 0.000 1.307 257 W CB -0.538 29.081 29.460 0.265 0.000 1.157 257 W HN 0.492 nan 8.180 nan 0.000 0.483 258 N N -0.443 118.082 118.700 -0.293 0.000 2.258 258 N HA -0.217 4.522 4.740 -0.002 0.000 0.187 258 N C 1.413 176.659 175.510 -0.441 0.000 1.012 258 N CA 2.734 55.285 53.050 -0.832 0.000 0.870 258 N CB -0.823 37.341 38.487 -0.539 0.000 0.977 258 N HN 0.206 nan 8.380 nan 0.000 0.434 259 T N -0.928 113.497 114.554 -0.215 0.000 2.937 259 T HA 0.198 4.547 4.350 -0.002 0.000 0.260 259 T C 1.776 176.401 174.700 -0.126 0.000 1.051 259 T CA 0.936 62.965 62.100 -0.119 0.000 1.141 259 T CB -0.485 68.360 68.868 -0.039 0.000 0.879 259 T HN 0.492 nan 8.240 nan 0.000 0.459 260 A N 1.076 123.816 122.820 -0.133 0.000 1.845 260 A HA -0.043 4.276 4.320 -0.002 0.000 0.215 260 A C 1.969 179.462 177.584 -0.150 0.000 1.195 260 A CA 1.464 53.442 52.037 -0.099 0.000 0.616 260 A CB -1.201 17.780 19.000 -0.032 0.000 0.832 260 A HN 0.459 nan 8.150 nan 0.000 0.443 261 F N 1.329 120.966 119.950 -0.522 0.000 2.043 261 F HA -0.251 4.277 4.527 0.001 0.000 0.297 261 F C 2.775 178.380 175.800 -0.325 0.000 1.118 261 F CA 2.250 59.935 58.000 -0.526 0.000 1.202 261 F CB -0.416 37.936 39.000 -1.081 0.000 0.965 261 F HN 0.210 nan 8.300 nan 0.000 0.482 262 S N -0.108 115.515 115.700 -0.127 0.000 2.387 262 S HA -0.193 4.276 4.470 -0.002 0.000 0.230 262 S C 2.266 176.812 174.600 -0.090 0.000 1.035 262 S CA 1.139 59.283 58.200 -0.094 0.000 1.014 262 S CB -1.212 61.933 63.200 -0.092 0.000 0.836 262 S HN 0.639 nan 8.310 nan 0.000 0.466 263 G N 1.083 109.825 108.800 -0.095 0.000 2.422 263 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.218 263 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.218 263 G C 1.399 176.259 174.900 -0.067 0.000 1.146 263 G CA 0.498 45.561 45.100 -0.062 0.000 0.769 263 G HN 0.362 nan 8.290 nan 0.000 0.547 264 Q N 0.232 119.953 119.800 -0.132 0.000 2.119 264 Q HA -0.037 4.302 4.340 -0.002 0.000 0.201 264 Q C 2.408 178.353 176.000 -0.093 0.000 0.972 264 Q CA 1.164 56.885 55.803 -0.137 0.000 0.847 264 Q CB -0.334 28.255 28.738 -0.249 0.000 0.903 264 Q HN 0.584 nan 8.270 nan 0.000 0.433 265 K N 0.783 121.110 120.400 -0.122 0.000 2.097 265 K HA -0.160 4.159 4.320 -0.002 0.000 0.205 265 K C 1.008 177.734 176.600 0.211 0.000 1.050 265 K CA 1.399 57.715 56.287 0.049 0.000 0.938 265 K CB 0.165 32.644 32.500 -0.035 0.000 0.718 265 K HN 0.011 nan 8.250 nan 0.000 0.442 266 D N 0.688 121.154 120.400 0.111 0.000 2.224 266 D HA -0.095 4.544 4.640 -0.002 0.000 0.205 266 D C 1.504 177.867 176.300 0.105 0.000 0.965 266 D CA 0.694 54.777 54.000 0.138 0.000 0.852 266 D CB -0.182 40.659 40.800 0.069 0.000 0.947 266 D HN 0.233 nan 8.370 nan 0.000 0.494 267 N N 0.398 119.134 118.700 0.060 0.000 2.216 267 N HA -0.013 4.726 4.740 -0.002 0.000 0.183 267 N C 1.971 177.506 175.510 0.041 0.000 1.017 267 N CA 0.299 53.371 53.050 0.036 0.000 0.861 267 N CB -0.057 38.438 38.487 0.013 0.000 0.986 267 N HN 0.276 nan 8.380 nan 0.000 0.428 268 I N 1.007 121.618 120.570 0.069 0.000 2.226 268 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 268 I C 2.466 178.546 176.117 -0.062 0.000 1.100 268 I CA 1.053 62.380 61.300 0.046 0.000 1.374 268 I CB -0.284 37.761 38.000 0.075 0.000 1.057 268 I HN 0.235 nan 8.210 nan 0.000 0.413 269 Q N 1.133 120.953 119.800 0.034 0.000 2.224 269 Q HA -0.194 4.145 4.340 -0.002 0.000 0.203 269 Q C 1.794 177.762 176.000 -0.053 0.000 0.970 269 Q CA 1.374 57.173 55.803 -0.006 0.000 0.865 269 Q CB 0.088 29.010 28.738 0.306 0.000 0.922 269 Q HN 0.480 nan 8.270 nan 0.000 0.445 270 N N 1.141 119.837 118.700 -0.007 0.000 2.171 270 N HA -0.123 4.616 4.740 -0.002 0.000 0.184 270 N C 1.141 176.621 175.510 -0.050 0.000 1.021 270 N CA 1.363 54.404 53.050 -0.015 0.000 0.854 270 N CB -0.313 38.178 38.487 0.008 0.000 0.994 270 N HN 0.308 nan 8.380 nan 0.000 0.426 271 D N 0.468 120.831 120.400 -0.061 0.000 2.104 271 D HA -0.098 4.541 4.640 -0.002 0.000 0.194 271 D C 2.010 178.239 176.300 -0.118 0.000 0.994 271 D CA 0.789 54.751 54.000 -0.064 0.000 0.830 271 D CB -0.317 40.465 40.800 -0.031 0.000 0.959 271 D HN 0.050 nan 8.370 nan 0.000 0.452 272 V N 0.480 120.238 119.914 -0.260 0.000 2.453 272 V HA -0.201 3.918 4.120 -0.002 0.000 0.247 272 V C 2.442 178.399 176.094 -0.227 0.000 1.048 272 V CA 1.264 63.336 62.300 -0.380 0.000 1.049 272 V CB -0.492 30.734 31.823 -0.995 0.000 0.672 272 V HN 0.084 nan 8.190 nan 0.000 0.457 273 Q N 0.727 120.428 119.800 -0.165 0.000 2.084 273 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 273 Q C 2.178 178.163 176.000 -0.025 0.000 0.978 273 Q CA 2.547 58.311 55.803 -0.064 0.000 0.844 273 Q CB -0.608 28.114 28.738 -0.025 0.000 0.898 273 Q HN 0.630 nan 8.270 nan 0.000 0.426 274 T N 1.056 115.594 114.554 -0.025 0.000 2.821 274 T HA -0.080 4.269 4.350 -0.002 0.000 0.267 274 T C 1.629 176.350 174.700 0.035 0.000 1.046 274 T CA 1.033 63.135 62.100 0.004 0.000 1.139 274 T CB -0.289 68.579 68.868 -0.000 0.000 0.871 274 T HN 0.286 nan 8.240 nan 0.000 0.454 275 L N 1.234 122.472 121.223 0.025 0.000 2.017 275 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 275 L C 2.452 179.400 176.870 0.130 0.000 1.073 275 L CA 1.453 56.344 54.840 0.085 0.000 0.745 275 L CB -0.433 41.642 42.059 0.028 0.000 0.894 275 L HN 0.134 nan 8.230 nan 0.000 0.432 276 V N 0.284 120.237 119.914 0.065 0.000 2.343 276 V HA -0.291 3.828 4.120 -0.002 0.000 0.247 276 V C 2.370 178.551 176.094 0.145 0.000 1.051 276 V CA 1.979 64.350 62.300 0.118 0.000 1.036 276 V CB -0.502 31.350 31.823 0.049 0.000 0.654 276 V HN 0.491 nan 8.190 nan 0.000 0.451 277 E N -0.058 120.190 120.200 0.080 0.000 2.077 277 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 277 E C 2.312 178.950 176.600 0.063 0.000 0.989 277 E CA 1.309 57.743 56.400 0.057 0.000 0.800 277 E CB -0.144 29.575 29.700 0.031 0.000 0.746 277 E HN 0.580 nan 8.360 nan 0.000 0.452 278 K N -0.002 120.451 120.400 0.090 0.000 2.057 278 K HA -0.177 4.142 4.320 -0.002 0.000 0.206 278 K C 2.174 178.752 176.600 -0.038 0.000 1.050 278 K CA 1.150 57.494 56.287 0.096 0.000 0.935 278 K CB -0.303 32.322 32.500 0.209 0.000 0.715 278 K HN 0.166 nan 8.250 nan 0.000 0.439 279 Y N 2.493 122.695 120.300 -0.163 0.000 2.128 279 Y HA -0.285 4.264 4.550 -0.001 0.000 0.284 279 Y C 2.239 177.978 175.900 -0.268 0.000 1.154 279 Y CA 1.690 59.559 58.100 -0.385 0.000 1.149 279 Y CB -0.457 37.950 38.460 -0.089 0.000 0.976 279 Y HN -0.055 nan 8.280 nan 0.000 0.505 280 S N -0.469 115.091 115.700 -0.233 0.000 2.359 280 S HA -0.268 4.201 4.470 -0.002 0.000 0.224 280 S C 2.006 176.485 174.600 -0.202 0.000 1.035 280 S CA 1.345 59.378 58.200 -0.278 0.000 1.018 280 S CB -0.840 62.303 63.200 -0.095 0.000 0.876 280 S HN 0.695 nan 8.310 nan 0.000 0.448 281 H N 1.016 119.977 119.070 -0.183 0.000 2.426 281 H HA -0.085 4.470 4.556 -0.002 0.000 0.298 281 H C 2.352 177.587 175.328 -0.156 0.000 1.107 281 H CA 1.465 57.433 56.048 -0.134 0.000 1.298 281 H CB -0.074 29.635 29.762 -0.088 0.000 1.377 281 H HN 0.311 nan 8.280 nan 0.000 0.519 282 Q N 0.704 120.351 119.800 -0.255 0.000 2.079 282 Q HA -0.121 4.218 4.340 -0.002 0.000 0.200 282 Q C 1.854 177.740 176.000 -0.191 0.000 0.974 282 Q CA 0.960 56.609 55.803 -0.257 0.000 0.840 282 Q CB -0.087 28.359 28.738 -0.487 0.000 0.898 282 Q HN 0.515 nan 8.270 nan 0.000 0.430 283 N N -0.022 118.507 118.700 -0.285 0.000 2.166 283 N HA -0.095 4.644 4.740 -0.002 0.000 0.186 283 N C 1.879 177.372 175.510 -0.028 0.000 1.019 283 N CA 1.178 54.148 53.050 -0.133 0.000 0.856 283 N CB -0.370 37.963 38.487 -0.257 0.000 0.993 283 N HN 0.069 nan 8.380 nan 0.000 0.426 284 S N 1.116 116.731 115.700 -0.141 0.000 2.356 284 S HA -0.067 4.402 4.470 -0.002 0.000 0.223 284 S C 1.604 176.119 174.600 -0.142 0.000 1.032 284 S CA 0.943 59.057 58.200 -0.144 0.000 1.005 284 S CB -0.240 62.820 63.200 -0.232 0.000 0.867 284 S HN 0.378 nan 8.310 nan 0.000 0.449 285 N N 0.941 119.514 118.700 -0.211 0.000 2.104 285 N HA -0.081 4.658 4.740 -0.002 0.000 0.190 285 N C 1.414 176.893 175.510 -0.052 0.000 1.024 285 N CA 1.027 53.989 53.050 -0.147 0.000 0.853 285 N CB -0.629 37.775 38.487 -0.137 0.000 1.008 285 N HN 0.453 nan 8.380 nan 0.000 0.424 286 F N 2.023 121.917 119.950 -0.093 0.000 2.102 286 F HA -0.171 4.355 4.527 -0.002 0.000 0.298 286 F C 1.731 177.501 175.800 -0.051 0.000 1.105 286 F CA 1.462 59.429 58.000 -0.054 0.000 1.239 286 F CB -0.334 38.639 39.000 -0.045 0.000 0.991 286 F HN -0.102 nan 8.300 nan 0.000 0.474 287 D N 0.312 120.709 120.400 -0.005 0.000 2.190 287 D HA -0.191 4.448 4.640 -0.002 0.000 0.200 287 D C 1.915 178.105 176.300 -0.184 0.000 0.992 287 D CA 1.214 55.166 54.000 -0.080 0.000 0.854 287 D CB -0.399 40.421 40.800 0.034 0.000 0.936 287 D HN 0.306 nan 8.370 nan 0.000 0.462 288 N N -0.013 118.590 118.700 -0.162 0.000 2.109 288 N HA -0.079 4.660 4.740 -0.002 0.000 0.188 288 N C 1.876 177.281 175.510 -0.176 0.000 1.034 288 N CA 0.332 53.298 53.050 -0.141 0.000 0.846 288 N CB -0.537 37.884 38.487 -0.110 0.000 1.010 288 N HN 0.201 nan 8.380 nan 0.000 0.425 289 L N 0.779 121.872 121.223 -0.217 0.000 2.043 289 L HA -0.086 4.253 4.340 -0.002 0.000 0.212 289 L C 1.933 178.650 176.870 -0.256 0.000 1.075 289 L CA 1.481 56.195 54.840 -0.209 0.000 0.752 289 L CB -0.661 41.277 42.059 -0.202 0.000 0.891 289 L HN -0.081 nan 8.230 nan 0.000 0.432 290 V N -0.164 119.502 119.914 -0.413 0.000 2.515 290 V HA -0.233 3.886 4.120 -0.002 0.000 0.250 290 V C 2.626 178.602 176.094 -0.197 0.000 1.058 290 V CA 1.986 64.067 62.300 -0.365 0.000 1.064 290 V CB -0.544 30.933 31.823 -0.576 0.000 0.675 290 V HN 0.533 nan 8.190 nan 0.000 0.461 291 K N -0.137 120.161 120.400 -0.170 0.000 2.103 291 K HA -0.088 4.231 4.320 -0.002 0.000 0.204 291 K C 2.060 178.610 176.600 -0.084 0.000 1.052 291 K CA 1.581 57.806 56.287 -0.104 0.000 0.945 291 K CB -0.340 32.109 32.500 -0.085 0.000 0.722 291 K HN 0.538 nan 8.250 nan 0.000 0.443 292 V N -0.399 119.460 119.914 -0.091 0.000 2.719 292 V HA -0.077 4.042 4.120 -0.002 0.000 0.252 292 V C 1.858 177.915 176.094 -0.063 0.000 1.065 292 V CA 0.938 63.197 62.300 -0.068 0.000 1.086 292 V CB -0.322 31.465 31.823 -0.061 0.000 0.700 292 V HN 0.142 nan 8.190 nan 0.000 0.467 293 L N 1.135 122.310 121.223 -0.080 0.000 2.056 293 L HA -0.078 4.261 4.340 -0.002 0.000 0.207 293 L C 2.886 179.725 176.870 -0.052 0.000 1.078 293 L CA 2.552 57.353 54.840 -0.066 0.000 0.749 293 L CB -1.057 40.952 42.059 -0.083 0.000 0.901 293 L HN 0.673 nan 8.230 nan 0.000 0.433 294 S N -0.351 115.315 115.700 -0.057 0.000 2.368 294 S HA -0.121 4.348 4.470 -0.002 0.000 0.225 294 S C 2.046 176.626 174.600 -0.033 0.000 1.030 294 S CA 1.379 59.555 58.200 -0.041 0.000 0.999 294 S CB -0.356 62.818 63.200 -0.042 0.000 0.844 294 S HN 0.487 nan 8.310 nan 0.000 0.459 295 G N 0.903 109.682 108.800 -0.035 0.000 2.421 295 G HA2 0.003 3.962 3.960 -0.002 0.000 0.216 295 G HA3 0.003 3.962 3.960 -0.002 0.000 0.216 295 G C 1.766 176.651 174.900 -0.024 0.000 1.171 295 G CA 0.939 46.022 45.100 -0.028 0.000 0.775 295 G HN 0.764 nan 8.290 nan 0.000 0.543 296 A N 0.739 123.543 122.820 -0.027 0.000 1.883 296 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 296 A C 2.415 179.988 177.584 -0.018 0.000 1.186 296 A CA 1.519 53.543 52.037 -0.022 0.000 0.624 296 A CB -0.427 18.559 19.000 -0.024 0.000 0.822 296 A HN 0.377 nan 8.150 nan 0.000 0.444 297 I N -0.916 119.642 120.570 -0.020 0.000 2.179 297 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 297 I C 2.842 178.951 176.117 -0.013 0.000 1.088 297 I CA 1.469 62.760 61.300 -0.015 0.000 1.357 297 I CB -0.255 37.736 38.000 -0.015 0.000 1.051 297 I HN 0.281 nan 8.210 nan 0.000 0.409 298 S N -0.147 115.544 115.700 -0.014 0.000 2.359 298 S HA -0.238 4.231 4.470 -0.002 0.000 0.222 298 S C 2.098 176.692 174.600 -0.011 0.000 1.038 298 S CA 2.256 60.449 58.200 -0.012 0.000 1.051 298 S CB -0.357 62.835 63.200 -0.014 0.000 0.944 298 S HN 0.445 nan 8.310 nan 0.000 0.433 299 T N 1.836 116.383 114.554 -0.012 0.000 2.759 299 T HA -0.058 4.291 4.350 -0.002 0.000 0.269 299 T C 1.452 176.146 174.700 -0.009 0.000 1.042 299 T CA 0.995 63.088 62.100 -0.011 0.000 1.140 299 T CB -0.226 68.635 68.868 -0.012 0.000 0.864 299 T HN 0.088 nan 8.240 nan 0.000 0.455 300 L N 0.474 121.691 121.223 -0.010 0.000 2.492 300 L HA 0.199 4.538 4.340 -0.002 0.000 0.223 300 L C 0.745 177.611 176.870 -0.007 0.000 1.132 300 L CA 1.204 56.039 54.840 -0.008 0.000 0.850 300 L CB -0.168 41.886 42.059 -0.009 0.000 0.966 300 L HN 0.096 nan 8.230 nan 0.000 0.454 301 T N -0.508 114.042 114.554 -0.007 0.000 3.133 301 T HA 0.272 4.621 4.350 -0.002 0.000 0.368 301 T C -0.808 173.888 174.700 -0.006 0.000 1.190 301 T CA -0.596 61.500 62.100 -0.006 0.000 1.282 301 T CB 1.312 70.177 68.868 -0.006 0.000 1.042 301 T HN 0.054 nan 8.240 nan 0.000 0.536 302 D N 0.000 120.397 120.400 -0.005 0.000 6.856 302 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 302 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 302 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 302 D HN 0.000 nan 8.370 nan 0.000 0.683