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 1vhm_1_A DATA FIRST_RESID 20 DATA SEQUENCE NKTEFYADLN RDFNALMAGE TSFLATLANT SALLYERLTD INWAGFYLLE DATA SEQUENCE DDTLVLGPFQ GKIAcVRIPV GRGVCGTAVA RNQVQRIEDV HVFDGHIAcD DATA SEQUENCE AASNSEIVLP LVVKNQIIGV LDIDSTVFGR FTDEDEQGLR QLVAQLEKVL DATA SEQUENCE ATTDYKKFF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 20 N C 0.000 175.566 175.510 0.093 0.000 1.280 20 N CA 0.000 53.081 53.050 0.052 0.000 0.885 20 N CB 0.000 38.499 38.487 0.019 0.000 1.341 21 K N 0.637 121.094 120.400 0.095 0.000 2.057 21 K HA 0.022 4.343 4.320 0.002 0.000 0.206 21 K C 1.773 178.559 176.600 0.311 0.000 1.050 21 K CA 2.109 58.503 56.287 0.178 0.000 0.935 21 K CB -0.368 32.246 32.500 0.189 0.000 0.715 21 K HN 0.445 nan 8.250 nan 0.000 0.439 22 T N 1.107 115.793 114.554 0.221 0.000 2.737 22 T HA -0.172 4.179 4.350 0.002 0.000 0.265 22 T C 1.774 176.576 174.700 0.171 0.000 1.038 22 T CA 1.322 63.546 62.100 0.207 0.000 1.144 22 T CB -0.120 68.822 68.868 0.124 0.000 0.866 22 T HN 0.383 nan 8.240 nan 0.000 0.434 23 E N 0.269 120.545 120.200 0.126 0.000 2.058 23 E HA -0.181 4.170 4.350 0.002 0.000 0.194 23 E C 1.987 178.631 176.600 0.074 0.000 0.997 23 E CA 1.094 57.545 56.400 0.086 0.000 0.801 23 E CB -0.278 29.463 29.700 0.068 0.000 0.746 23 E HN 0.524 nan 8.360 nan 0.000 0.450 24 F N 0.374 120.296 119.950 -0.046 0.000 2.069 24 F HA -0.267 4.261 4.527 0.002 0.000 0.298 24 F C 1.832 177.523 175.800 -0.182 0.000 1.113 24 F CA 1.787 59.696 58.000 -0.152 0.000 1.214 24 F CB -0.518 38.325 39.000 -0.262 0.000 0.978 24 F HN 0.067 nan 8.300 nan 0.000 0.474 25 Y N 0.390 120.719 120.300 0.049 0.000 2.293 25 Y HA -0.070 4.481 4.550 0.001 0.000 0.291 25 Y C 2.596 178.434 175.900 -0.103 0.000 1.137 25 Y CA 1.095 59.161 58.100 -0.057 0.000 1.202 25 Y CB -1.277 37.237 38.460 0.091 0.000 0.990 25 Y HN 0.201 nan 8.280 nan 0.000 0.537 26 A N -0.179 122.684 122.820 0.071 0.000 1.933 26 A HA -0.249 4.072 4.320 0.002 0.000 0.218 26 A C 1.885 179.448 177.584 -0.035 0.000 1.175 26 A CA 2.140 54.194 52.037 0.029 0.000 0.628 26 A CB -0.803 18.217 19.000 0.033 0.000 0.814 26 A HN 0.461 nan 8.150 nan 0.000 0.444 27 D N -0.935 119.397 120.400 -0.114 0.000 2.123 27 D HA -0.095 4.546 4.640 0.002 0.000 0.200 27 D C 1.780 177.969 176.300 -0.185 0.000 0.976 27 D CA 1.008 54.921 54.000 -0.144 0.000 0.831 27 D CB -0.160 40.533 40.800 -0.179 0.000 0.974 27 D HN 0.224 nan 8.370 nan 0.000 0.469 28 L N 0.722 121.738 121.223 -0.345 0.000 2.012 28 L HA -0.141 4.200 4.340 0.002 0.000 0.210 28 L C 1.813 178.662 176.870 -0.035 0.000 1.073 28 L CA 1.699 56.372 54.840 -0.279 0.000 0.748 28 L CB -0.818 40.976 42.059 -0.441 0.000 0.891 28 L HN 0.074 nan 8.230 nan 0.000 0.431 29 N N -0.403 118.298 118.700 0.002 0.000 2.120 29 N HA -0.239 4.502 4.740 0.002 0.000 0.188 29 N C 2.038 177.611 175.510 0.106 0.000 1.024 29 N CA 1.402 54.491 53.050 0.065 0.000 0.852 29 N CB -0.200 38.313 38.487 0.044 0.000 1.003 29 N HN 0.264 nan 8.380 nan 0.000 0.424 30 R N 1.616 122.146 120.500 0.051 0.000 2.073 30 R HA -0.067 4.274 4.340 0.002 0.000 0.234 30 R C 1.289 177.618 176.300 0.049 0.000 1.134 30 R CA 1.576 57.703 56.100 0.044 0.000 0.952 30 R CB -0.514 29.793 30.300 0.012 0.000 0.850 30 R HN 0.101 nan 8.270 nan 0.000 0.433 31 D N -0.432 119.989 120.400 0.035 0.000 2.144 31 D HA -0.152 4.489 4.640 0.002 0.000 0.200 31 D C 1.605 177.939 176.300 0.057 0.000 0.978 31 D CA 1.148 55.163 54.000 0.025 0.000 0.833 31 D CB -0.366 40.433 40.800 -0.001 0.000 0.961 31 D HN 0.237 nan 8.370 nan 0.000 0.470 32 F N 1.914 121.852 119.950 -0.020 0.000 2.095 32 F HA -0.219 4.309 4.527 0.001 0.000 0.298 32 F C 1.982 177.781 175.800 -0.000 0.000 1.104 32 F CA 1.537 59.536 58.000 -0.002 0.000 1.232 32 F CB -0.291 38.717 39.000 0.014 0.000 0.987 32 F HN -0.100 nan 8.300 nan 0.000 0.475 33 N N 0.737 119.534 118.700 0.161 0.000 2.069 33 N HA -0.237 4.504 4.740 0.002 0.000 0.191 33 N C 1.990 177.460 175.510 -0.067 0.000 1.031 33 N CA 1.549 54.625 53.050 0.044 0.000 0.852 33 N CB -0.350 38.202 38.487 0.107 0.000 1.018 33 N HN 0.430 nan 8.380 nan 0.000 0.423 34 A N 1.203 123.997 122.820 -0.044 0.000 1.940 34 A HA -0.128 4.193 4.320 0.002 0.000 0.219 34 A C 2.216 179.740 177.584 -0.099 0.000 1.176 34 A CA 0.986 52.990 52.037 -0.056 0.000 0.631 34 A CB -0.665 18.314 19.000 -0.035 0.000 0.814 34 A HN 0.399 nan 8.150 nan 0.000 0.446 35 L N -1.384 119.749 121.223 -0.150 0.000 2.072 35 L HA 0.001 4.342 4.340 0.002 0.000 0.205 35 L C 1.971 178.695 176.870 -0.244 0.000 1.079 35 L CA 1.719 56.450 54.840 -0.183 0.000 0.752 35 L CB -0.224 41.722 42.059 -0.188 0.000 0.906 35 L HN 0.290 nan 8.230 nan 0.000 0.436 36 M N -0.420 118.948 119.600 -0.387 0.000 2.371 36 M HA 0.327 4.808 4.480 0.002 0.000 0.246 36 M C 0.842 177.023 176.300 -0.198 0.000 1.103 36 M CA 0.103 55.183 55.300 -0.366 0.000 1.010 36 M CB -1.087 31.097 32.600 -0.694 0.000 1.457 36 M HN 0.216 nan 8.290 nan 0.000 0.486 37 A N 0.604 123.340 122.820 -0.140 0.000 2.520 37 A HA 0.441 4.762 4.320 0.002 0.000 0.245 37 A C 1.498 179.053 177.584 -0.049 0.000 1.072 37 A CA 0.937 52.934 52.037 -0.068 0.000 0.761 37 A CB -0.495 18.478 19.000 -0.045 0.000 1.004 37 A HN 0.865 nan 8.150 nan 0.000 0.499 38 G N 1.176 109.961 108.800 -0.025 0.000 2.184 38 G HA2 -0.245 3.716 3.960 0.002 0.000 0.264 38 G HA3 -0.245 3.716 3.960 0.002 0.000 0.264 38 G C 0.255 175.149 174.900 -0.011 0.000 0.975 38 G CA 0.639 45.732 45.100 -0.013 0.000 0.642 38 G HN 1.118 nan 8.290 nan 0.000 0.536 39 E N 1.221 121.406 120.200 -0.026 0.000 2.465 39 E HA 0.414 4.765 4.350 0.002 0.000 0.260 39 E C 1.728 178.339 176.600 0.018 0.000 0.980 39 E CA 0.890 57.279 56.400 -0.018 0.000 0.927 39 E CB 0.615 30.285 29.700 -0.050 0.000 0.934 39 E HN 0.528 nan 8.360 nan 0.000 0.459 40 T N -0.233 114.339 114.554 0.030 0.000 2.990 40 T HA 0.141 4.492 4.350 0.002 0.000 0.250 40 T C 0.797 175.552 174.700 0.091 0.000 1.041 40 T CA 0.046 62.182 62.100 0.059 0.000 1.010 40 T CB 0.192 69.087 68.868 0.046 0.000 1.003 40 T HN 0.213 nan 8.240 nan 0.000 0.499 41 S N 0.939 116.685 115.700 0.077 0.000 2.430 41 S HA 0.403 4.874 4.470 0.002 0.000 0.289 41 S C 0.556 175.243 174.600 0.144 0.000 1.143 41 S CA -1.003 57.260 58.200 0.106 0.000 1.067 41 S CB -0.085 63.146 63.200 0.052 0.000 0.964 41 S HN 0.383 nan 8.310 nan 0.000 0.485 42 F N 5.727 125.712 119.950 0.058 0.000 2.102 42 F HA -0.101 4.427 4.527 0.001 0.000 0.298 42 F C 1.421 177.204 175.800 -0.028 0.000 1.105 42 F CA 1.368 59.396 58.000 0.046 0.000 1.239 42 F CB -0.144 38.947 39.000 0.150 0.000 0.991 42 F HN 0.607 nan 8.300 nan 0.000 0.474 43 L N 1.005 122.161 121.223 -0.111 0.000 2.012 43 L HA -0.172 4.169 4.340 0.002 0.000 0.210 43 L C 2.778 179.513 176.870 -0.225 0.000 1.073 43 L CA 2.047 56.718 54.840 -0.282 0.000 0.748 43 L CB -1.592 40.424 42.059 -0.072 0.000 0.891 43 L HN 0.289 nan 8.230 nan 0.000 0.431 44 A N -1.932 120.822 122.820 -0.109 0.000 1.933 44 A HA -0.212 4.109 4.320 0.002 0.000 0.218 44 A C 2.326 179.841 177.584 -0.115 0.000 1.175 44 A CA 2.248 54.229 52.037 -0.094 0.000 0.628 44 A CB -0.987 17.982 19.000 -0.051 0.000 0.814 44 A HN 0.459 nan 8.150 nan 0.000 0.444 45 T N 0.540 115.018 114.554 -0.126 0.000 2.708 45 T HA -0.090 4.261 4.350 0.002 0.000 0.266 45 T C 1.814 176.424 174.700 -0.149 0.000 1.037 45 T CA 1.495 63.526 62.100 -0.115 0.000 1.146 45 T CB -0.373 68.449 68.868 -0.077 0.000 0.865 45 T HN 0.386 nan 8.240 nan 0.000 0.435 46 L N 0.656 121.671 121.223 -0.346 0.000 2.056 46 L HA -0.063 4.278 4.340 0.002 0.000 0.207 46 L C 3.098 179.911 176.870 -0.095 0.000 1.078 46 L CA 1.252 55.830 54.840 -0.437 0.000 0.749 46 L CB -0.784 40.775 42.059 -0.834 0.000 0.901 46 L HN 0.246 nan 8.230 nan 0.000 0.433 47 A N 0.313 123.046 122.820 -0.145 0.000 1.858 47 A HA -0.215 4.106 4.320 0.002 0.000 0.216 47 A C 2.061 179.616 177.584 -0.048 0.000 1.190 47 A CA 1.963 53.941 52.037 -0.098 0.000 0.617 47 A CB -0.592 18.329 19.000 -0.132 0.000 0.827 47 A HN 0.397 nan 8.150 nan 0.000 0.443 48 N N -0.441 118.234 118.700 -0.041 0.000 2.309 48 N HA -0.081 4.660 4.740 0.002 0.000 0.182 48 N C 1.689 177.237 175.510 0.063 0.000 1.018 48 N CA 1.664 54.708 53.050 -0.011 0.000 0.876 48 N CB -0.610 37.854 38.487 -0.039 0.000 0.972 48 N HN 0.509 nan 8.380 nan 0.000 0.434 49 T N 0.030 114.666 114.554 0.136 0.000 2.746 49 T HA -0.143 4.208 4.350 0.002 0.000 0.267 49 T C 2.132 176.969 174.700 0.230 0.000 1.039 49 T CA 1.677 63.951 62.100 0.289 0.000 1.142 49 T CB -0.372 68.774 68.868 0.464 0.000 0.866 49 T HN 0.455 nan 8.240 nan 0.000 0.444 50 S N 1.823 117.639 115.700 0.193 0.000 2.382 50 S HA -0.002 4.469 4.470 0.002 0.000 0.228 50 S C 2.376 176.990 174.600 0.024 0.000 1.027 50 S CA 1.050 59.276 58.200 0.044 0.000 0.991 50 S CB -0.517 62.660 63.200 -0.040 0.000 0.823 50 S HN 0.487 nan 8.310 nan 0.000 0.469 51 A N 1.573 124.407 122.820 0.023 0.000 1.897 51 A HA 0.186 4.507 4.320 0.002 0.000 0.215 51 A C 2.226 179.873 177.584 0.105 0.000 1.181 51 A CA 1.328 53.390 52.037 0.041 0.000 0.620 51 A CB -0.882 18.117 19.000 -0.002 0.000 0.821 51 A HN 0.556 nan 8.150 nan 0.000 0.443 52 L N -0.126 121.160 121.223 0.106 0.000 2.012 52 L HA -0.136 4.205 4.340 0.002 0.000 0.210 52 L C 2.300 179.256 176.870 0.143 0.000 1.073 52 L CA 1.779 56.691 54.840 0.120 0.000 0.748 52 L CB -0.431 41.719 42.059 0.152 0.000 0.891 52 L HN 0.400 nan 8.230 nan 0.000 0.431 53 L N -2.064 119.255 121.223 0.161 0.000 2.046 53 L HA -0.246 4.095 4.340 0.002 0.000 0.208 53 L C 2.478 179.459 176.870 0.186 0.000 1.077 53 L CA 1.462 56.407 54.840 0.175 0.000 0.747 53 L CB -0.870 41.277 42.059 0.147 0.000 0.896 53 L HN 0.287 nan 8.230 nan 0.000 0.432 54 Y N 0.819 121.140 120.300 0.035 0.000 2.224 54 Y HA -0.291 4.259 4.550 0.001 0.000 0.289 54 Y C 2.692 178.609 175.900 0.029 0.000 1.146 54 Y CA 1.994 60.104 58.100 0.017 0.000 1.182 54 Y CB -0.077 38.362 38.460 -0.035 0.000 0.983 54 Y HN 0.285 nan 8.280 nan 0.000 0.524 55 E N -0.722 119.539 120.200 0.103 0.000 2.107 55 E HA -0.210 4.141 4.350 0.002 0.000 0.191 55 E C 2.177 178.789 176.600 0.019 0.000 0.982 55 E CA 0.938 57.356 56.400 0.030 0.000 0.809 55 E CB -0.020 29.720 29.700 0.067 0.000 0.756 55 E HN 0.218 nan 8.360 nan 0.000 0.459 56 R N -0.177 120.375 120.500 0.086 0.000 2.075 56 R HA 0.199 4.540 4.340 0.002 0.000 0.220 56 R C 0.205 176.632 176.300 0.211 0.000 1.118 56 R CA 0.269 56.478 56.100 0.180 0.000 0.986 56 R CB -0.202 30.220 30.300 0.203 0.000 0.884 56 R HN 0.078 nan 8.270 nan 0.000 0.439 57 L N 1.477 122.794 121.223 0.157 0.000 2.453 57 L HA 0.125 4.466 4.340 0.002 0.000 0.272 57 L C 0.356 177.143 176.870 -0.137 0.000 1.182 57 L CA 0.433 55.262 54.840 -0.018 0.000 0.858 57 L CB 0.961 43.075 42.059 0.092 0.000 1.120 57 L HN 0.271 nan 8.230 nan 0.000 0.474 58 T N -1.284 113.114 114.554 -0.260 0.000 2.909 58 T HA 0.312 4.663 4.350 0.002 0.000 0.286 58 T C -0.024 174.562 174.700 -0.190 0.000 1.002 58 T CA -0.734 61.238 62.100 -0.213 0.000 1.074 58 T CB 0.987 69.713 68.868 -0.237 0.000 0.984 58 T HN 0.639 nan 8.240 nan 0.000 0.495 59 D N 0.390 120.696 120.400 -0.157 0.000 2.699 59 D HA -0.142 4.499 4.640 0.002 0.000 0.239 59 D C -0.051 176.173 176.300 -0.126 0.000 1.136 59 D CA 1.074 54.989 54.000 -0.142 0.000 0.668 59 D CB -1.473 39.226 40.800 -0.167 0.000 1.060 59 D HN 0.895 nan 8.370 nan 0.000 0.429 60 I N -2.927 117.602 120.570 -0.067 0.000 2.934 60 I HA 0.531 4.702 4.170 0.002 0.000 0.306 60 I C 0.680 176.853 176.117 0.094 0.000 1.110 60 I CA -0.935 60.398 61.300 0.053 0.000 1.019 60 I CB 2.064 40.165 38.000 0.169 0.000 1.227 60 I HN -0.186 nan 8.210 nan 0.000 0.434 61 N N 1.932 120.766 118.700 0.223 0.000 2.160 61 N HA 0.176 4.917 4.740 0.002 0.000 0.226 61 N C -1.125 174.715 175.510 0.551 0.000 1.256 61 N CA -0.166 53.072 53.050 0.313 0.000 0.890 61 N CB 0.536 39.150 38.487 0.212 0.000 1.116 61 N HN 0.921 nan 8.380 nan 0.000 0.517 62 W N 0.400 121.871 121.300 0.283 0.000 3.571 62 W HA 0.636 5.297 4.660 0.002 0.000 0.294 62 W C -2.046 174.580 176.519 0.179 0.000 1.257 62 W CA -0.331 57.145 57.345 0.218 0.000 1.206 62 W CB 1.510 31.026 29.460 0.093 0.000 1.325 62 W HN 0.146 nan 8.180 nan 0.000 0.546 63 A N 3.594 126.437 122.820 0.038 0.000 2.466 63 A HA 0.870 5.191 4.320 0.002 0.000 0.284 63 A C -0.600 176.695 177.584 -0.483 0.000 1.049 63 A CA 0.116 52.136 52.037 -0.029 0.000 0.760 63 A CB 0.850 19.898 19.000 0.079 0.000 1.274 63 A HN 1.525 nan 8.150 nan 0.000 0.412 64 G N 0.266 108.813 108.800 -0.421 0.000 2.428 64 G HA2 0.612 4.573 3.960 0.002 0.000 0.304 64 G HA3 0.612 4.573 3.960 0.002 0.000 0.304 64 G C -1.807 172.860 174.900 -0.390 0.000 1.303 64 G CA -0.558 44.232 45.100 -0.517 0.000 0.825 64 G HN 0.612 nan 8.290 nan 0.000 0.484 65 F N -0.510 119.479 119.950 0.064 0.000 2.546 65 F HA 0.741 5.269 4.527 0.001 0.000 0.320 65 F C -0.731 175.092 175.800 0.038 0.000 1.076 65 F CA -0.639 57.423 58.000 0.103 0.000 0.928 65 F CB 2.338 41.340 39.000 0.004 0.000 1.189 65 F HN 0.345 nan 8.300 nan 0.000 0.465 66 Y N 2.450 122.946 120.300 0.328 0.000 2.393 66 Y HA 0.618 5.169 4.550 0.001 0.000 0.341 66 Y C -0.927 175.122 175.900 0.247 0.000 0.988 66 Y CA -0.997 57.241 58.100 0.230 0.000 1.078 66 Y CB 1.553 40.100 38.460 0.145 0.000 1.203 66 Y HN 0.231 nan 8.280 nan 0.000 0.453 67 L N 3.818 125.257 121.223 0.360 0.000 2.329 67 L HA 0.398 4.739 4.340 0.002 0.000 0.279 67 L C -0.739 176.363 176.870 0.388 0.000 1.014 67 L CA -0.936 54.141 54.840 0.394 0.000 0.814 67 L CB 1.377 43.612 42.059 0.293 0.000 1.257 67 L HN 0.510 nan 8.230 nan 0.000 0.424 68 L N 3.940 125.437 121.223 0.457 0.000 2.418 68 L HA 0.238 4.579 4.340 0.002 0.000 0.274 68 L C -0.117 176.969 176.870 0.360 0.000 1.135 68 L CA 0.662 55.708 54.840 0.343 0.000 0.870 68 L CB -0.022 42.188 42.059 0.252 0.000 1.154 68 L HN 0.608 nan 8.230 nan 0.000 0.462 69 E N 5.601 125.943 120.200 0.237 0.000 2.331 69 E HA 0.282 4.633 4.350 0.002 0.000 0.243 69 E C -0.517 176.164 176.600 0.136 0.000 0.925 69 E CA -0.492 56.019 56.400 0.185 0.000 0.760 69 E CB 0.711 30.502 29.700 0.153 0.000 1.254 69 E HN 0.745 nan 8.360 nan 0.000 0.419 70 D N 1.942 122.418 120.400 0.127 0.000 4.744 70 D HA -0.231 4.410 4.640 0.002 0.000 0.141 70 D C 0.215 176.566 176.300 0.085 0.000 0.668 70 D CA 1.494 55.549 54.000 0.092 0.000 1.194 70 D CB -0.524 40.319 40.800 0.071 0.000 0.713 70 D HN 0.545 nan 8.370 nan 0.000 0.567 71 D N 0.436 120.879 120.400 0.071 0.000 2.650 71 D HA 0.287 4.928 4.640 0.002 0.000 0.265 71 D C -1.261 175.074 176.300 0.058 0.000 1.339 71 D CA 0.319 54.355 54.000 0.059 0.000 0.816 71 D CB 0.567 41.393 40.800 0.043 0.000 1.091 71 D HN 0.061 nan 8.370 nan 0.000 0.483 72 T N 0.190 114.791 114.554 0.077 0.000 2.881 72 T HA 0.401 4.752 4.350 0.002 0.000 0.290 72 T C -0.285 174.481 174.700 0.111 0.000 1.000 72 T CA -0.584 61.562 62.100 0.076 0.000 0.978 72 T CB 1.617 70.530 68.868 0.075 0.000 0.997 72 T HN -0.016 nan 8.240 nan 0.000 0.443 73 L N 3.130 124.408 121.223 0.093 0.000 2.319 73 L HA 0.541 4.882 4.340 0.002 0.000 0.280 73 L C -0.393 176.631 176.870 0.258 0.000 1.099 73 L CA -0.654 54.283 54.840 0.163 0.000 0.828 73 L CB 0.845 42.940 42.059 0.060 0.000 1.150 73 L HN 0.338 nan 8.230 nan 0.000 0.442 74 V N 4.470 124.575 119.914 0.318 0.000 2.495 74 V HA 0.230 4.351 4.120 0.002 0.000 0.298 74 V C 0.079 176.337 176.094 0.273 0.000 1.031 74 V CA -0.872 61.603 62.300 0.291 0.000 0.871 74 V CB 1.837 33.779 31.823 0.198 0.000 0.988 74 V HN 0.462 nan 8.190 nan 0.000 0.432 75 L N 4.969 126.292 121.223 0.166 0.000 2.578 75 L HA 0.467 4.808 4.340 0.002 0.000 0.279 75 L C 0.733 177.566 176.870 -0.063 0.000 1.227 75 L CA 1.458 56.169 54.840 -0.215 0.000 0.900 75 L CB 0.120 42.075 42.059 -0.173 0.000 1.144 75 L HN 0.831 nan 8.230 nan 0.000 0.496 76 G N 4.257 113.012 108.800 -0.075 0.000 3.257 76 G HA2 0.588 4.549 3.960 0.002 0.000 0.205 76 G HA3 0.588 4.549 3.960 0.002 0.000 0.205 76 G C -2.871 172.070 174.900 0.068 0.000 1.234 76 G CA -0.871 44.213 45.100 -0.027 0.000 0.918 76 G HN 0.519 nan 8.290 nan 0.000 0.602 77 P HA 0.388 nan 4.420 nan 0.000 0.266 77 P C -0.971 176.360 177.300 0.051 0.000 1.195 77 P CA 0.311 63.387 63.100 -0.040 0.000 0.768 77 P CB 0.275 31.910 31.700 -0.108 0.000 0.838 78 F N -0.856 118.904 119.950 -0.316 0.000 2.807 78 F HA 0.659 5.187 4.527 0.001 0.000 0.316 78 F C -1.533 173.859 175.800 -0.680 0.000 1.162 78 F CA -1.258 56.352 58.000 -0.650 0.000 0.910 78 F CB 1.251 39.534 39.000 -1.196 0.000 1.314 78 F HN 0.079 nan 8.300 nan 0.000 0.454 79 Q N 1.027 120.358 119.800 -0.781 0.000 2.353 79 Q HA 0.781 5.122 4.340 0.002 0.000 0.268 79 Q C -0.103 175.312 176.000 -0.975 0.000 1.045 79 Q CA 0.166 55.401 55.803 -0.946 0.000 0.811 79 Q CB 2.244 30.375 28.738 -1.013 0.000 1.305 79 Q HN 1.427 nan 8.270 nan 0.000 0.447 80 G N 1.770 110.161 108.800 -0.682 0.000 2.293 80 G HA2 -0.047 3.914 3.960 0.002 0.000 0.282 80 G HA3 -0.047 3.914 3.960 0.002 0.000 0.282 80 G C -1.342 173.702 174.900 0.239 0.000 1.299 80 G CA -1.020 43.992 45.100 -0.147 0.000 1.018 80 G HN 0.459 nan 8.290 nan 0.000 0.478 81 K N -0.445 120.214 120.400 0.432 0.000 2.107 81 K HA 0.573 4.894 4.320 0.002 0.000 0.251 81 K C 0.616 177.489 176.600 0.455 0.000 1.012 81 K CA -0.582 55.922 56.287 0.362 0.000 0.920 81 K CB 1.125 33.771 32.500 0.244 0.000 1.033 81 K HN 0.408 nan 8.250 nan 0.000 0.478 82 I N 1.703 122.459 120.570 0.309 0.000 2.996 82 I HA -0.206 3.965 4.170 0.002 0.000 0.311 82 I C 0.333 176.515 176.117 0.109 0.000 1.219 82 I CA 0.692 62.145 61.300 0.254 0.000 1.452 82 I CB 0.258 38.357 38.000 0.165 0.000 1.319 82 I HN 0.610 nan 8.210 nan 0.000 0.564 83 A N 5.616 128.426 122.820 -0.018 0.000 2.430 83 A HA 0.637 4.958 4.320 0.002 0.000 0.300 83 A C -0.419 177.133 177.584 -0.053 0.000 1.124 83 A CA -0.754 51.197 52.037 -0.144 0.000 0.766 83 A CB 1.044 19.823 19.000 -0.368 0.000 1.328 83 A HN 0.959 nan 8.150 nan 0.000 0.424 84 c N 0.774 119.348 118.600 -0.042 0.000 2.653 84 c HA 0.432 5.003 4.570 0.002 0.000 0.421 84 c C 1.499 175.666 174.090 0.127 0.000 1.334 84 c CA -0.097 56.248 56.329 0.027 0.000 1.885 84 c CB -0.841 41.665 42.510 -0.008 0.000 2.645 84 c HN 0.609 nan 8.230 nan 0.000 0.601 85 V N 2.873 122.859 119.914 0.118 0.000 2.591 85 V HA 0.049 4.170 4.120 0.002 0.000 0.249 85 V C 1.572 177.803 176.094 0.227 0.000 1.053 85 V CA 1.455 63.852 62.300 0.162 0.000 1.068 85 V CB -0.728 31.161 31.823 0.111 0.000 0.689 85 V HN 0.875 nan 8.190 nan 0.000 0.462 86 R N -0.413 120.173 120.500 0.143 0.000 2.599 86 R HA 0.712 5.053 4.340 0.002 0.000 0.295 86 R C -1.202 175.107 176.300 0.015 0.000 0.963 86 R CA -0.412 55.751 56.100 0.105 0.000 0.883 86 R CB 2.234 32.579 30.300 0.075 0.000 1.171 86 R HN 0.185 nan 8.270 nan 0.000 0.450 87 I N 3.835 124.382 120.570 -0.038 0.000 2.503 87 I HA 0.290 4.461 4.170 0.002 0.000 0.282 87 I C -2.393 173.689 176.117 -0.058 0.000 1.059 87 I CA -2.498 58.730 61.300 -0.121 0.000 1.081 87 I CB 2.250 40.057 38.000 -0.322 0.000 1.210 87 I HN 0.256 nan 8.210 nan 0.000 0.450 88 P HA 0.040 nan 4.420 nan 0.000 0.267 88 P C 0.049 177.345 177.300 -0.007 0.000 1.205 88 P CA -0.073 63.025 63.100 -0.003 0.000 0.765 88 P CB 0.553 32.255 31.700 0.004 0.000 0.828 89 V N 3.601 123.521 119.914 0.010 0.000 2.644 89 V HA 0.146 4.267 4.120 0.002 0.000 0.305 89 V C 1.783 177.880 176.094 0.006 0.000 1.053 89 V CA 2.266 64.573 62.300 0.011 0.000 1.186 89 V CB -0.456 31.383 31.823 0.026 0.000 0.895 89 V HN 1.056 nan 8.190 nan 0.000 0.490 90 G N 4.269 113.071 108.800 0.002 0.000 2.217 90 G HA2 -0.189 3.772 3.960 0.002 0.000 0.246 90 G HA3 -0.189 3.772 3.960 0.002 0.000 0.246 90 G C 0.294 175.194 174.900 0.000 0.000 0.990 90 G CA -0.107 44.994 45.100 0.001 0.000 0.627 90 G HN 0.557 nan 8.290 nan 0.000 0.522 91 R N 0.621 121.122 120.500 0.002 0.000 2.604 91 R HA 0.621 4.962 4.340 0.002 0.000 0.287 91 R C 0.846 177.160 176.300 0.023 0.000 0.970 91 R CA 0.373 56.481 56.100 0.015 0.000 0.946 91 R CB 1.146 31.452 30.300 0.011 0.000 1.127 91 R HN 1.559 nan 8.270 nan 0.000 0.473 92 G N 0.159 109.007 108.800 0.080 0.000 2.888 92 G HA2 -0.267 3.694 3.960 0.002 0.000 0.441 92 G HA3 -0.267 3.694 3.960 0.002 0.000 0.441 92 G C 0.738 175.719 174.900 0.134 0.000 1.461 92 G CA -0.340 44.821 45.100 0.101 0.000 0.897 92 G HN 0.311 nan 8.290 nan 0.000 0.547 93 V N -0.035 119.848 119.914 -0.052 0.000 2.343 93 V HA -0.274 3.847 4.120 0.002 0.000 0.247 93 V C 3.151 179.133 176.094 -0.186 0.000 1.051 93 V CA 2.837 64.943 62.300 -0.324 0.000 1.036 93 V CB -1.101 30.391 31.823 -0.552 0.000 0.654 93 V HN 0.918 nan 8.190 nan 0.000 0.451 94 C N 0.859 120.042 119.300 -0.195 0.000 2.432 94 C HA -0.033 4.428 4.460 0.002 0.000 0.277 94 C C 2.973 177.895 174.990 -0.113 0.000 1.249 94 C CA 0.843 59.750 59.018 -0.185 0.000 1.725 94 C CB -1.679 25.862 27.740 -0.332 0.000 2.028 94 C HN 0.673 nan 8.230 nan 0.000 0.477 95 G N -0.105 108.638 108.800 -0.094 0.000 2.422 95 G HA2 -0.165 3.796 3.960 0.002 0.000 0.218 95 G HA3 -0.165 3.796 3.960 0.002 0.000 0.218 95 G C 1.663 176.562 174.900 -0.002 0.000 1.140 95 G CA 1.617 46.691 45.100 -0.042 0.000 0.775 95 G HN 0.520 nan 8.290 nan 0.000 0.545 96 T N 1.487 116.061 114.554 0.032 0.000 2.812 96 T HA 0.097 4.448 4.350 0.002 0.000 0.264 96 T C 2.835 177.558 174.700 0.038 0.000 1.042 96 T CA 1.265 63.407 62.100 0.069 0.000 1.140 96 T CB -0.283 68.718 68.868 0.222 0.000 0.870 96 T HN 0.346 nan 8.240 nan 0.000 0.445 97 A N 0.754 123.576 122.820 0.004 0.000 1.933 97 A HA -0.031 4.290 4.320 0.002 0.000 0.218 97 A C 2.546 180.129 177.584 -0.002 0.000 1.175 97 A CA 1.400 53.430 52.037 -0.013 0.000 0.628 97 A CB -1.030 17.942 19.000 -0.048 0.000 0.814 97 A HN 0.350 nan 8.150 nan 0.000 0.444 98 V N -0.542 119.373 119.914 0.003 0.000 2.488 98 V HA -0.029 4.092 4.120 0.002 0.000 0.246 98 V C 2.739 178.841 176.094 0.015 0.000 1.046 98 V CA 1.969 64.278 62.300 0.015 0.000 1.053 98 V CB -0.546 31.294 31.823 0.029 0.000 0.679 98 V HN 0.582 nan 8.190 nan 0.000 0.458 99 A N 0.264 123.092 122.820 0.012 0.000 1.877 99 A HA -0.187 4.134 4.320 0.002 0.000 0.216 99 A C 2.261 179.850 177.584 0.008 0.000 1.186 99 A CA 1.876 53.920 52.037 0.011 0.000 0.620 99 A CB -0.489 18.516 19.000 0.008 0.000 0.822 99 A HN 0.588 nan 8.150 nan 0.000 0.443 100 R N -1.560 118.945 120.500 0.008 0.000 2.297 100 R HA 0.028 4.369 4.340 0.002 0.000 0.197 100 R C 0.436 176.738 176.300 0.003 0.000 0.943 100 R CA 0.449 56.553 56.100 0.006 0.000 1.038 100 R CB -0.070 30.236 30.300 0.011 0.000 0.957 100 R HN 0.563 nan 8.270 nan 0.000 0.484 101 N N 1.674 120.376 118.700 0.003 0.000 2.735 101 N HA -0.206 4.535 4.740 0.002 0.000 0.248 101 N C -1.433 174.074 175.510 -0.005 0.000 1.083 101 N CA 0.912 53.961 53.050 -0.001 0.000 0.703 101 N CB -0.771 37.714 38.487 -0.002 0.000 1.005 101 N HN 0.385 nan 8.380 nan 0.000 0.550 102 Q N -0.843 118.954 119.800 -0.005 0.000 2.331 102 Q HA 0.497 4.838 4.340 0.002 0.000 0.272 102 Q C -0.417 175.571 176.000 -0.021 0.000 1.062 102 Q CA -1.006 54.791 55.803 -0.010 0.000 0.806 102 Q CB 2.205 30.942 28.738 -0.002 0.000 1.312 102 Q HN 0.059 nan 8.270 nan 0.000 0.431 103 V N 2.897 122.791 119.914 -0.032 0.000 2.720 103 V HA -0.094 4.028 4.120 0.002 0.000 0.307 103 V C -0.067 175.992 176.094 -0.058 0.000 1.071 103 V CA 0.531 62.799 62.300 -0.054 0.000 1.199 103 V CB 0.432 32.219 31.823 -0.060 0.000 0.900 103 V HN 0.656 nan 8.190 nan 0.000 0.494 104 Q N 4.831 124.573 119.800 -0.097 0.000 2.413 104 Q HA 0.365 4.706 4.340 0.002 0.000 0.258 104 Q C -0.214 175.682 176.000 -0.173 0.000 1.037 104 Q CA -0.263 55.463 55.803 -0.128 0.000 0.764 104 Q CB 1.300 29.921 28.738 -0.194 0.000 1.217 104 Q HN 0.660 nan 8.270 nan 0.000 0.490 105 R N 3.936 124.368 120.500 -0.114 0.000 2.278 105 R HA 0.359 4.700 4.340 0.002 0.000 0.322 105 R C -0.638 175.631 176.300 -0.052 0.000 1.058 105 R CA -0.281 55.766 56.100 -0.088 0.000 0.991 105 R CB 0.333 30.616 30.300 -0.028 0.000 1.140 105 R HN 0.338 nan 8.270 nan 0.000 0.518 106 I N 3.850 124.365 120.570 -0.092 0.000 2.339 106 I HA 0.103 4.274 4.170 0.002 0.000 0.290 106 I C 1.215 177.353 176.117 0.036 0.000 0.994 106 I CA -0.301 60.961 61.300 -0.063 0.000 1.191 106 I CB 1.472 39.326 38.000 -0.243 0.000 1.343 106 I HN 0.765 nan 8.210 nan 0.000 0.458 107 E N 3.942 124.189 120.200 0.079 0.000 2.072 107 E HA -0.165 4.186 4.350 0.002 0.000 0.190 107 E C -0.108 176.594 176.600 0.171 0.000 0.982 107 E CA 1.112 57.587 56.400 0.125 0.000 0.803 107 E CB 0.440 30.213 29.700 0.123 0.000 0.755 107 E HN 0.633 nan 8.360 nan 0.000 0.453 108 D N -0.324 120.174 120.400 0.164 0.000 2.479 108 D HA 0.006 4.647 4.640 0.002 0.000 0.246 108 D C 0.769 177.118 176.300 0.081 0.000 1.336 108 D CA -0.270 53.861 54.000 0.218 0.000 0.967 108 D CB 1.888 42.914 40.800 0.377 0.000 1.275 108 D HN 0.006 nan 8.370 nan 0.000 0.577 109 V N 2.378 122.221 119.914 -0.119 0.000 2.913 109 V HA -0.078 4.043 4.120 0.002 0.000 0.260 109 V C 1.488 177.511 176.094 -0.118 0.000 1.098 109 V CA 1.115 63.308 62.300 -0.179 0.000 1.121 109 V CB -0.778 30.843 31.823 -0.336 0.000 0.714 109 V HN 0.560 nan 8.190 nan 0.000 0.487 110 H N 1.137 120.302 119.070 0.158 0.000 2.555 110 H HA 0.172 4.730 4.556 0.002 0.000 0.269 110 H C 1.979 177.397 175.328 0.150 0.000 0.988 110 H CA 1.730 57.866 56.048 0.147 0.000 1.178 110 H CB 0.435 30.282 29.762 0.142 0.000 1.373 110 H HN 0.669 nan 8.280 nan 0.000 0.588 111 V N -3.188 116.867 119.914 0.235 0.000 3.477 111 V HA 0.192 4.313 4.120 0.002 0.000 0.297 111 V C 0.547 176.746 176.094 0.175 0.000 1.433 111 V CA -0.575 61.834 62.300 0.181 0.000 1.052 111 V CB -0.878 31.031 31.823 0.145 0.000 0.895 111 V HN 0.010 nan 8.190 nan 0.000 0.438 112 F N 4.113 124.093 119.950 0.049 0.000 2.612 112 F HA 0.079 4.607 4.527 0.002 0.000 0.389 112 F C 1.823 177.625 175.800 0.003 0.000 1.055 112 F CA 0.725 58.730 58.000 0.009 0.000 1.232 112 F CB 0.767 39.751 39.000 -0.026 0.000 1.044 112 F HN 0.426 nan 8.300 nan 0.000 0.560 113 D N 3.745 123.705 120.400 -0.733 0.000 2.263 113 D HA -0.136 4.505 4.640 0.002 0.000 0.208 113 D C 1.763 177.403 176.300 -1.099 0.000 0.971 113 D CA 1.254 54.834 54.000 -0.702 0.000 0.867 113 D CB -0.530 39.998 40.800 -0.452 0.000 0.929 113 D HN 0.685 nan 8.370 nan 0.000 0.492 114 G N -1.164 106.514 108.800 -1.871 0.000 2.813 114 G HA2 0.051 4.012 3.960 0.002 0.000 0.209 114 G HA3 0.051 4.012 3.960 0.002 0.000 0.209 114 G C -0.216 174.371 174.900 -0.521 0.000 1.150 114 G CA 0.300 44.771 45.100 -1.048 0.000 0.785 114 G HN 0.595 nan 8.290 nan 0.000 0.535 115 H N -2.055 116.920 119.070 -0.158 0.000 4.827 115 H HA -0.151 4.406 4.556 0.002 0.000 0.256 115 H C -0.538 174.882 175.328 0.155 0.000 0.525 115 H CA -0.137 55.934 56.048 0.039 0.000 0.694 115 H CB -0.658 29.098 29.762 -0.011 0.000 0.862 115 H HN 0.159 nan 8.280 nan 0.000 0.305 116 I N 0.730 121.440 120.570 0.235 0.000 2.359 116 I HA 0.342 4.513 4.170 0.002 0.000 0.294 116 I C 1.030 177.182 176.117 0.058 0.000 0.987 116 I CA 0.385 61.752 61.300 0.112 0.000 1.225 116 I CB 1.666 39.710 38.000 0.073 0.000 1.366 116 I HN 0.724 nan 8.210 nan 0.000 0.466 117 A N 4.465 127.285 122.820 -0.000 0.000 1.997 117 A HA 0.178 4.499 4.320 0.002 0.000 0.212 117 A C 0.606 178.164 177.584 -0.044 0.000 1.178 117 A CA 0.537 52.560 52.037 -0.023 0.000 0.698 117 A CB 0.017 18.980 19.000 -0.062 0.000 0.842 117 A HN 0.680 nan 8.150 nan 0.000 0.458 118 c N -0.300 118.255 118.600 -0.075 0.000 2.634 118 c HA 0.555 5.126 4.570 0.002 0.000 0.313 118 c C -0.589 173.457 174.090 -0.074 0.000 1.198 118 c CA -1.058 55.221 56.329 -0.082 0.000 1.605 118 c CB 1.313 43.742 42.510 -0.135 0.000 2.196 118 c HN 0.572 nan 8.230 nan 0.000 0.486 119 D N 1.179 121.547 120.400 -0.053 0.000 2.348 119 D HA 0.570 5.211 4.640 0.002 0.000 0.253 119 D C -0.077 176.180 176.300 -0.072 0.000 1.161 119 D CA 0.647 54.626 54.000 -0.036 0.000 0.876 119 D CB 0.686 41.477 40.800 -0.016 0.000 1.160 119 D HN 0.887 nan 8.370 nan 0.000 0.459 120 A N 2.548 125.326 122.820 -0.070 0.000 2.568 120 A HA 0.708 5.029 4.320 0.002 0.000 0.291 120 A C -0.419 177.138 177.584 -0.045 0.000 1.159 120 A CA -0.191 51.783 52.037 -0.106 0.000 0.679 120 A CB 0.875 19.741 19.000 -0.224 0.000 1.285 120 A HN 0.537 nan 8.150 nan 0.000 0.428 121 A N 0.394 123.196 122.820 -0.031 0.000 2.462 121 A HA 0.528 4.849 4.320 0.002 0.000 0.261 121 A C 0.550 178.123 177.584 -0.018 0.000 1.323 121 A CA 0.381 52.420 52.037 0.004 0.000 0.913 121 A CB -0.885 18.131 19.000 0.026 0.000 1.028 121 A HN 0.893 nan 8.150 nan 0.000 0.511 122 S N 0.978 116.641 115.700 -0.063 0.000 2.549 122 S HA 0.137 4.608 4.470 0.002 0.000 0.283 122 S C 0.792 175.286 174.600 -0.178 0.000 1.320 122 S CA -0.352 57.779 58.200 -0.115 0.000 1.058 122 S CB 0.747 63.850 63.200 -0.162 0.000 0.882 122 S HN 0.582 nan 8.310 nan 0.000 0.498 123 N N 0.810 119.347 118.700 -0.270 0.000 2.612 123 N HA 0.088 4.829 4.740 0.002 0.000 0.224 123 N C 0.338 175.602 175.510 -0.410 0.000 1.051 123 N CA 0.468 53.196 53.050 -0.538 0.000 0.889 123 N CB 0.224 38.059 38.487 -1.087 0.000 1.449 123 N HN 0.693 nan 8.380 nan 0.000 0.442 124 S N -0.559 115.004 115.700 -0.229 0.000 2.638 124 S HA 0.709 5.180 4.470 0.002 0.000 0.302 124 S C -0.622 174.038 174.600 0.100 0.000 1.096 124 S CA -0.604 57.577 58.200 -0.032 0.000 0.953 124 S CB 3.206 66.430 63.200 0.041 0.000 1.107 124 S HN 0.164 nan 8.310 nan 0.000 0.503 125 E N -0.106 120.153 120.200 0.100 0.000 2.388 125 E HA 0.555 4.906 4.350 0.002 0.000 0.280 125 E C -2.112 174.284 176.600 -0.340 0.000 1.019 125 E CA -0.734 55.611 56.400 -0.092 0.000 0.806 125 E CB 2.019 31.604 29.700 -0.192 0.000 1.246 125 E HN 0.774 nan 8.360 nan 0.000 0.443 126 I N 3.264 123.441 120.570 -0.655 0.000 2.534 126 I HA 0.473 4.644 4.170 0.002 0.000 0.288 126 I C -1.818 174.066 176.117 -0.388 0.000 1.077 126 I CA -0.739 60.221 61.300 -0.567 0.000 1.051 126 I CB 1.545 39.105 38.000 -0.733 0.000 1.234 126 I HN 0.300 nan 8.210 nan 0.000 0.425 127 V N 7.896 127.650 119.914 -0.267 0.000 2.444 127 V HA 0.483 4.604 4.120 0.002 0.000 0.294 127 V C -0.626 175.391 176.094 -0.129 0.000 1.022 127 V CA -0.515 61.677 62.300 -0.181 0.000 0.850 127 V CB 1.644 33.367 31.823 -0.166 0.000 0.992 127 V HN 0.486 nan 8.190 nan 0.000 0.426 128 L N 7.169 128.336 121.223 -0.092 0.000 2.322 128 L HA 0.620 4.961 4.340 0.002 0.000 0.281 128 L C -2.566 174.301 176.870 -0.005 0.000 1.014 128 L CA -1.690 53.116 54.840 -0.056 0.000 0.815 128 L CB 1.535 43.557 42.059 -0.062 0.000 1.247 128 L HN 0.384 nan 8.230 nan 0.000 0.421 129 P HA 0.122 nan 4.420 nan 0.000 0.271 129 P C -0.826 176.497 177.300 0.040 0.000 1.216 129 P CA -0.188 62.926 63.100 0.023 0.000 0.776 129 P CB 0.641 32.344 31.700 0.006 0.000 0.881 130 L N 4.234 125.499 121.223 0.070 0.000 2.257 130 L HA 0.373 4.714 4.340 0.002 0.000 0.290 130 L C -0.892 175.976 176.870 -0.004 0.000 1.044 130 L CA -0.703 54.179 54.840 0.069 0.000 0.810 130 L CB 0.868 43.013 42.059 0.143 0.000 1.193 130 L HN 0.082 nan 8.230 nan 0.000 0.425 131 V N 5.731 125.626 119.914 -0.033 0.000 2.409 131 V HA 0.433 4.554 4.120 0.002 0.000 0.291 131 V C -0.238 175.790 176.094 -0.111 0.000 1.020 131 V CA -0.568 61.691 62.300 -0.069 0.000 0.848 131 V CB 2.157 33.953 31.823 -0.046 0.000 0.990 131 V HN 0.428 nan 8.190 nan 0.000 0.430 132 V N 4.826 124.639 119.914 -0.168 0.000 2.487 132 V HA 0.481 4.602 4.120 0.002 0.000 0.298 132 V C 0.210 176.227 176.094 -0.128 0.000 1.028 132 V CA -1.150 61.014 62.300 -0.228 0.000 0.860 132 V CB 1.465 32.976 31.823 -0.521 0.000 0.991 132 V HN 0.931 nan 8.190 nan 0.000 0.427 133 K N 3.883 124.237 120.400 -0.077 0.000 3.148 133 K HA -0.253 4.068 4.320 0.002 0.000 0.267 133 K C 0.568 177.158 176.600 -0.018 0.000 0.996 133 K CA 0.842 57.118 56.287 -0.019 0.000 0.737 133 K CB -1.207 31.315 32.500 0.036 0.000 1.308 133 K HN 0.965 nan 8.250 nan 0.000 0.470 134 N N -0.972 117.710 118.700 -0.031 0.000 2.815 134 N HA -0.261 4.480 4.740 0.002 0.000 0.247 134 N C -0.144 175.348 175.510 -0.029 0.000 1.030 134 N CA 1.779 54.814 53.050 -0.025 0.000 0.881 134 N CB -0.454 38.026 38.487 -0.012 0.000 1.134 134 N HN 0.708 nan 8.380 nan 0.000 0.582 135 Q N 0.963 120.737 119.800 -0.044 0.000 2.278 135 Q HA 0.480 4.821 4.340 0.002 0.000 0.257 135 Q C -0.567 175.382 176.000 -0.086 0.000 0.928 135 Q CA -0.618 55.152 55.803 -0.054 0.000 0.932 135 Q CB 0.730 29.436 28.738 -0.053 0.000 1.221 135 Q HN 0.304 nan 8.270 nan 0.000 0.434 136 I N 6.526 127.060 120.570 -0.059 0.000 2.421 136 I HA 0.002 4.173 4.170 0.002 0.000 0.291 136 I C 0.917 176.983 176.117 -0.085 0.000 1.089 136 I CA 0.254 61.525 61.300 -0.050 0.000 1.354 136 I CB 0.412 38.405 38.000 -0.011 0.000 1.413 136 I HN 0.718 nan 8.210 nan 0.000 0.513 137 I N 2.622 123.108 120.570 -0.140 0.000 4.057 137 I HA 0.631 4.802 4.170 0.002 0.000 0.334 137 I C 0.828 176.971 176.117 0.043 0.000 1.308 137 I CA -0.103 61.036 61.300 -0.269 0.000 1.125 137 I CB 0.192 37.750 38.000 -0.738 0.000 1.034 137 I HN 0.622 nan 8.210 nan 0.000 0.401 138 G N 1.142 110.007 108.800 0.109 0.000 2.368 138 G HA2 0.404 4.365 3.960 0.002 0.000 0.269 138 G HA3 0.404 4.365 3.960 0.002 0.000 0.269 138 G C -1.390 173.630 174.900 0.199 0.000 1.291 138 G CA -0.013 45.221 45.100 0.224 0.000 0.903 138 G HN 0.581 nan 8.290 nan 0.000 0.483 139 V N -2.565 117.511 119.914 0.270 0.000 3.114 139 V HA 0.887 5.008 4.120 0.002 0.000 0.308 139 V C -1.171 175.082 176.094 0.266 0.000 1.168 139 V CA -1.109 61.318 62.300 0.212 0.000 1.015 139 V CB 1.751 33.646 31.823 0.120 0.000 1.050 139 V HN 1.700 nan 8.190 nan 0.000 0.433 140 L N 2.559 123.844 121.223 0.103 0.000 2.272 140 L HA 0.848 5.189 4.340 0.002 0.000 0.289 140 L C -0.838 175.968 176.870 -0.107 0.000 1.032 140 L CA 0.369 55.105 54.840 -0.172 0.000 0.810 140 L CB 0.909 42.857 42.059 -0.185 0.000 1.205 140 L HN 0.992 nan 8.230 nan 0.000 0.422 141 D N 5.420 125.791 120.400 -0.048 0.000 2.492 141 D HA 0.484 5.125 4.640 0.002 0.000 0.248 141 D C -1.122 175.250 176.300 0.120 0.000 1.101 141 D CA -0.082 53.944 54.000 0.044 0.000 0.840 141 D CB 0.953 41.857 40.800 0.174 0.000 1.209 141 D HN 0.516 nan 8.370 nan 0.000 0.524 142 I N 3.331 123.879 120.570 -0.036 0.000 2.466 142 I HA 0.346 4.517 4.170 0.002 0.000 0.289 142 I C -0.472 175.645 176.117 -0.000 0.000 1.026 142 I CA -0.918 60.400 61.300 0.030 0.000 1.078 142 I CB 1.877 39.833 38.000 -0.074 0.000 1.249 142 I HN 0.349 nan 8.210 nan 0.000 0.429 143 D N 4.135 124.682 120.400 0.244 0.000 2.533 143 D HA 0.662 5.303 4.640 0.002 0.000 0.247 143 D C -0.980 175.537 176.300 0.361 0.000 1.056 143 D CA -0.693 53.461 54.000 0.257 0.000 1.054 143 D CB 2.201 43.043 40.800 0.071 0.000 1.400 143 D HN 0.360 nan 8.370 nan 0.000 0.533 144 S N -1.978 113.859 115.700 0.228 0.000 2.556 144 S HA 0.477 4.948 4.470 0.002 0.000 0.271 144 S C 0.343 174.910 174.600 -0.055 0.000 1.135 144 S CA -0.116 58.112 58.200 0.048 0.000 0.858 144 S CB 1.212 64.329 63.200 -0.138 0.000 1.114 144 S HN 0.611 nan 8.310 nan 0.000 0.468 145 T N 0.127 114.637 114.554 -0.073 0.000 3.100 145 T HA 0.229 4.580 4.350 0.002 0.000 0.253 145 T C 0.407 174.992 174.700 -0.191 0.000 1.118 145 T CA 0.147 62.175 62.100 -0.120 0.000 1.058 145 T CB -0.208 68.630 68.868 -0.051 0.000 0.953 145 T HN 0.314 nan 8.240 nan 0.000 0.515 146 V N 2.962 122.778 119.914 -0.164 0.000 2.385 146 V HA 0.351 4.472 4.120 0.002 0.000 0.269 146 V C -0.053 175.958 176.094 -0.139 0.000 1.043 146 V CA -1.181 61.050 62.300 -0.115 0.000 0.906 146 V CB -0.408 31.354 31.823 -0.102 0.000 0.995 146 V HN 0.369 nan 8.190 nan 0.000 0.467 147 F N 3.062 123.003 119.950 -0.016 0.000 2.607 147 F HA 0.367 4.895 4.527 0.002 0.000 0.374 147 F C 1.583 177.368 175.800 -0.025 0.000 1.104 147 F CA 1.410 59.409 58.000 -0.001 0.000 1.296 147 F CB 0.279 39.289 39.000 0.017 0.000 1.085 147 F HN 0.777 nan 8.300 nan 0.000 0.584 148 G N 2.568 111.455 108.800 0.145 0.000 2.283 148 G HA2 -0.409 3.552 3.960 0.002 0.000 0.280 148 G HA3 -0.409 3.552 3.960 0.002 0.000 0.280 148 G C 1.270 176.151 174.900 -0.032 0.000 1.029 148 G CA 0.656 45.802 45.100 0.077 0.000 0.840 148 G HN 0.753 nan 8.290 nan 0.000 0.505 149 R N -0.429 119.966 120.500 -0.174 0.000 2.096 149 R HA 0.107 4.448 4.340 0.002 0.000 0.235 149 R C 0.782 176.753 176.300 -0.548 0.000 1.127 149 R CA 1.060 56.892 56.100 -0.446 0.000 0.968 149 R CB -0.284 29.543 30.300 -0.788 0.000 0.861 149 R HN 0.368 nan 8.270 nan 0.000 0.440 150 F N 1.390 121.339 119.950 -0.002 0.000 2.391 150 F HA 0.313 4.841 4.527 0.001 0.000 0.359 150 F C 0.774 176.576 175.800 0.003 0.000 1.122 150 F CA -0.336 57.666 58.000 0.003 0.000 1.120 150 F CB 1.225 40.218 39.000 -0.012 0.000 1.142 150 F HN 0.013 nan 8.300 nan 0.000 0.483 151 T N -1.930 112.707 114.554 0.139 0.000 2.876 151 T HA 0.244 4.595 4.350 0.002 0.000 0.277 151 T C 0.880 175.624 174.700 0.073 0.000 0.997 151 T CA -0.477 61.674 62.100 0.085 0.000 0.966 151 T CB 1.125 70.025 68.868 0.052 0.000 1.312 151 T HN 0.471 nan 8.240 nan 0.000 0.598 152 D N -0.011 120.416 120.400 0.044 0.000 2.123 152 D HA -0.137 4.504 4.640 0.002 0.000 0.196 152 D C 1.902 178.207 176.300 0.008 0.000 0.992 152 D CA 1.699 55.712 54.000 0.021 0.000 0.833 152 D CB -0.072 40.738 40.800 0.016 0.000 0.954 152 D HN 0.740 nan 8.370 nan 0.000 0.455 153 E N -0.046 120.172 120.200 0.031 0.000 2.110 153 E HA -0.155 4.196 4.350 0.002 0.000 0.193 153 E C 1.682 178.263 176.600 -0.031 0.000 0.988 153 E CA 1.008 57.429 56.400 0.034 0.000 0.804 153 E CB -0.017 29.745 29.700 0.103 0.000 0.745 153 E HN 0.434 nan 8.360 nan 0.000 0.458 154 D N 0.807 121.234 120.400 0.045 0.000 2.097 154 D HA -0.180 4.461 4.640 0.002 0.000 0.197 154 D C 1.902 178.086 176.300 -0.194 0.000 0.984 154 D CA 0.943 54.955 54.000 0.020 0.000 0.826 154 D CB -0.098 40.874 40.800 0.287 0.000 0.973 154 D HN 0.238 nan 8.370 nan 0.000 0.460 155 E N 0.841 120.993 120.200 -0.080 0.000 2.038 155 E HA -0.247 4.104 4.350 0.002 0.000 0.195 155 E C 2.061 178.566 176.600 -0.159 0.000 1.000 155 E CA 1.341 57.680 56.400 -0.100 0.000 0.803 155 E CB 0.107 29.777 29.700 -0.048 0.000 0.750 155 E HN 0.297 nan 8.360 nan 0.000 0.448 156 Q N -0.363 119.343 119.800 -0.157 0.000 2.050 156 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 156 Q C 2.345 178.195 176.000 -0.250 0.000 0.980 156 Q CA 1.383 57.094 55.803 -0.152 0.000 0.840 156 Q CB -0.354 28.328 28.738 -0.094 0.000 0.898 156 Q HN 0.426 nan 8.270 nan 0.000 0.424 157 G N 0.988 109.486 108.800 -0.505 0.000 2.418 157 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 157 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 157 G C 1.403 176.020 174.900 -0.472 0.000 1.158 157 G CA 0.581 45.256 45.100 -0.709 0.000 0.771 157 G HN 0.164 nan 8.290 nan 0.000 0.545 158 L N -0.470 120.475 121.223 -0.462 0.000 2.156 158 L HA 0.050 4.391 4.340 0.002 0.000 0.208 158 L C 3.117 179.896 176.870 -0.153 0.000 1.095 158 L CA 0.583 55.304 54.840 -0.197 0.000 0.770 158 L CB -0.240 41.741 42.059 -0.131 0.000 0.914 158 L HN 0.135 nan 8.230 nan 0.000 0.439 159 R N -0.460 119.948 120.500 -0.153 0.000 2.092 159 R HA -0.182 4.159 4.340 0.002 0.000 0.231 159 R C 2.294 178.533 176.300 -0.101 0.000 1.119 159 R CA 1.219 57.254 56.100 -0.108 0.000 0.970 159 R CB -0.234 30.013 30.300 -0.089 0.000 0.864 159 R HN 0.399 nan 8.270 nan 0.000 0.440 160 Q N 0.961 120.694 119.800 -0.111 0.000 2.050 160 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 160 Q C 2.188 178.116 176.000 -0.121 0.000 0.980 160 Q CA 1.390 57.139 55.803 -0.089 0.000 0.840 160 Q CB -0.055 28.642 28.738 -0.069 0.000 0.898 160 Q HN 0.320 nan 8.270 nan 0.000 0.424 161 L N 0.061 121.188 121.223 -0.161 0.000 2.012 161 L HA -0.187 4.154 4.340 0.002 0.000 0.210 161 L C 2.272 178.938 176.870 -0.339 0.000 1.073 161 L CA 1.212 55.868 54.840 -0.307 0.000 0.748 161 L CB -0.318 41.577 42.059 -0.274 0.000 0.891 161 L HN 0.089 nan 8.230 nan 0.000 0.431 162 V N 0.219 120.020 119.914 -0.188 0.000 2.392 162 V HA -0.332 3.789 4.120 0.002 0.000 0.249 162 V C 2.779 178.825 176.094 -0.081 0.000 1.059 162 V CA 1.763 63.999 62.300 -0.105 0.000 1.051 162 V CB -1.087 30.706 31.823 -0.049 0.000 0.658 162 V HN 0.639 nan 8.190 nan 0.000 0.455 163 A N -1.006 121.767 122.820 -0.079 0.000 1.930 163 A HA -0.251 4.070 4.320 0.002 0.000 0.217 163 A C 2.170 179.736 177.584 -0.030 0.000 1.175 163 A CA 1.705 53.714 52.037 -0.047 0.000 0.627 163 A CB -0.389 18.588 19.000 -0.039 0.000 0.815 163 A HN 0.634 nan 8.150 nan 0.000 0.443 164 Q N -1.065 118.704 119.800 -0.052 0.000 2.079 164 Q HA -0.132 4.209 4.340 0.002 0.000 0.200 164 Q C 2.106 178.184 176.000 0.130 0.000 0.974 164 Q CA 1.368 57.194 55.803 0.039 0.000 0.840 164 Q CB -0.356 28.424 28.738 0.070 0.000 0.898 164 Q HN 0.599 nan 8.270 nan 0.000 0.430 165 L N 1.437 122.661 121.223 0.000 0.000 2.046 165 L HA -0.193 4.148 4.340 0.002 0.000 0.208 165 L C 1.793 178.721 176.870 0.097 0.000 1.077 165 L CA 1.871 56.807 54.840 0.160 0.000 0.747 165 L CB -0.263 41.824 42.059 0.047 0.000 0.896 165 L HN 0.117 nan 8.230 nan 0.000 0.432 166 E N -0.721 119.493 120.200 0.022 0.000 2.110 166 E HA -0.207 4.144 4.350 0.002 0.000 0.193 166 E C 1.975 178.563 176.600 -0.021 0.000 0.988 166 E CA 1.011 57.399 56.400 -0.020 0.000 0.804 166 E CB -0.024 29.653 29.700 -0.038 0.000 0.745 166 E HN 0.347 nan 8.360 nan 0.000 0.458 167 K N 0.421 120.832 120.400 0.017 0.000 2.057 167 K HA -0.073 4.248 4.320 0.002 0.000 0.206 167 K C 2.202 178.822 176.600 0.034 0.000 1.050 167 K CA 0.665 56.965 56.287 0.021 0.000 0.935 167 K CB -0.764 31.759 32.500 0.038 0.000 0.715 167 K HN 0.056 nan 8.250 nan 0.000 0.439 168 V N 1.959 121.919 119.914 0.076 0.000 2.343 168 V HA -0.205 3.916 4.120 0.002 0.000 0.247 168 V C 2.415 178.536 176.094 0.046 0.000 1.051 168 V CA 1.422 63.763 62.300 0.069 0.000 1.036 168 V CB -0.482 31.401 31.823 0.100 0.000 0.654 168 V HN 0.178 nan 8.190 nan 0.000 0.451 169 L N 0.153 121.391 121.223 0.024 0.000 2.131 169 L HA -0.167 4.174 4.340 0.002 0.000 0.210 169 L C 2.695 179.479 176.870 -0.145 0.000 1.092 169 L CA 1.410 56.235 54.840 -0.025 0.000 0.759 169 L CB -0.829 41.191 42.059 -0.064 0.000 0.903 169 L HN 0.370 nan 8.230 nan 0.000 0.435 170 A N -0.063 122.669 122.820 -0.147 0.000 2.024 170 A HA -0.194 4.127 4.320 0.002 0.000 0.220 170 A C 2.063 179.709 177.584 0.104 0.000 1.164 170 A CA 2.145 54.130 52.037 -0.086 0.000 0.643 170 A CB -0.773 18.202 19.000 -0.042 0.000 0.806 170 A HN 0.516 nan 8.150 nan 0.000 0.451 171 T N -2.180 112.429 114.554 0.091 0.000 3.214 171 T HA 0.309 4.660 4.350 0.002 0.000 0.264 171 T C 0.510 175.289 174.700 0.132 0.000 1.012 171 T CA 0.343 62.509 62.100 0.110 0.000 0.901 171 T CB -0.729 68.179 68.868 0.067 0.000 1.070 171 T HN 0.493 nan 8.240 nan 0.000 0.561 172 T N -0.508 114.162 114.554 0.195 0.000 2.897 172 T HA 0.381 4.732 4.350 0.002 0.000 0.278 172 T C 0.226 175.074 174.700 0.245 0.000 0.981 172 T CA -0.554 61.674 62.100 0.213 0.000 0.973 172 T CB 1.074 70.107 68.868 0.275 0.000 1.092 172 T HN 0.158 nan 8.240 nan 0.000 0.543 173 D N -0.268 120.252 120.400 0.200 0.000 2.663 173 D HA -0.019 4.622 4.640 0.002 0.000 0.243 173 D C 1.058 177.419 176.300 0.102 0.000 1.218 173 D CA -0.548 53.525 54.000 0.122 0.000 0.846 173 D CB -1.115 39.750 40.800 0.109 0.000 1.014 173 D HN 0.801 nan 8.370 nan 0.000 0.476 174 Y N -0.428 119.837 120.300 -0.058 0.000 2.403 174 Y HA -0.122 4.429 4.550 0.002 0.000 0.291 174 Y C 1.852 177.671 175.900 -0.136 0.000 1.143 174 Y CA 0.477 58.353 58.100 -0.372 0.000 1.257 174 Y CB -0.334 37.770 38.460 -0.594 0.000 0.984 174 Y HN -0.073 nan 8.280 nan 0.000 0.550 175 K N 0.842 120.859 120.400 -0.639 0.000 2.211 175 K HA -0.095 4.226 4.320 0.002 0.000 0.203 175 K C 2.589 179.077 176.600 -0.186 0.000 1.050 175 K CA 1.452 57.479 56.287 -0.433 0.000 0.945 175 K CB -0.835 31.421 32.500 -0.406 0.000 0.732 175 K HN 0.736 nan 8.250 nan 0.000 0.451 176 K N 0.084 120.402 120.400 -0.137 0.000 2.074 176 K HA -0.130 4.191 4.320 0.002 0.000 0.209 176 K C 1.954 178.406 176.600 -0.247 0.000 1.048 176 K CA 2.214 58.414 56.287 -0.144 0.000 0.926 176 K CB -1.068 31.377 32.500 -0.092 0.000 0.713 176 K HN 0.403 nan 8.250 nan 0.000 0.444 177 F N -1.041 118.777 119.950 -0.221 0.000 2.325 177 F HA 0.242 4.770 4.527 0.002 0.000 0.299 177 F C 0.603 176.023 175.800 -0.633 0.000 1.090 177 F CA 0.549 58.295 58.000 -0.424 0.000 1.392 177 F CB 0.162 38.846 39.000 -0.526 0.000 1.053 177 F HN 0.188 nan 8.300 nan 0.000 0.521 178 F N 0.000 119.958 119.950 0.013 0.000 2.286 178 F HA 0.000 4.528 4.527 0.002 0.000 0.279 178 F CA 0.000 58.004 58.000 0.007 0.000 1.383 178 F CB 0.000 39.023 39.000 0.039 0.000 1.145 178 F HN 0.000 nan 8.300 nan 0.000 0.574