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 2dxb_1_U DATA FIRST_RESID 23 DATA SEQUENCE EVSDFEILEM AVRELAIEKG LFSAEDHRVW KDYVHTLGPL PAARLVAKAW DATA SEQUENCE LDPEYKKLCI EDGVEASKAV GVNWVTSPPT QFGTPSDYCN LRVLADSPTL DATA SEQUENCE KHVVVCTLXS XYPRPILGQS PEWYRSPNYR RRLVRWPRQV LAEFGLQLPS DATA SEQUENCE EVQIRVADSN QKTRYIVMPV RPEGTDGWTE DQLAEIVTRD CLIGVAVPKP DATA SEQUENCE GITVNAKRPV LKANRPV 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.615 176.600 0.025 0.000 1.382 23 E CA 0.000 56.411 56.400 0.019 0.000 0.976 23 E CB 0.000 29.713 29.700 0.021 0.000 0.812 24 V N 2.850 122.778 119.914 0.023 0.000 2.483 24 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 24 V C 0.504 176.617 176.094 0.031 0.000 1.035 24 V CA -0.294 62.024 62.300 0.030 0.000 0.896 24 V CB 1.725 33.561 31.823 0.022 0.000 0.986 24 V HN 0.672 nan 8.190 nan 0.000 0.447 25 S N 2.241 117.974 115.700 0.055 0.000 2.693 25 S HA 0.279 4.749 4.470 -0.000 0.000 0.276 25 S C 0.661 175.262 174.600 0.003 0.000 1.192 25 S CA -0.609 57.625 58.200 0.057 0.000 0.994 25 S CB 1.208 64.507 63.200 0.165 0.000 1.012 25 S HN 0.687 nan 8.310 nan 0.000 0.550 26 D N 0.269 120.600 120.400 -0.114 0.000 2.178 26 D HA -0.051 4.588 4.640 -0.000 0.000 0.201 26 D C 1.378 177.558 176.300 -0.199 0.000 0.980 26 D CA 1.213 55.086 54.000 -0.211 0.000 0.842 26 D CB -0.256 40.328 40.800 -0.360 0.000 0.948 26 D HN 0.586 nan 8.370 nan 0.000 0.472 27 F N 1.676 121.634 119.950 0.013 0.000 2.146 27 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 27 F C 2.459 178.269 175.800 0.018 0.000 1.096 27 F CA 0.775 58.785 58.000 0.016 0.000 1.275 27 F CB -0.452 38.559 39.000 0.017 0.000 1.008 27 F HN -0.068 nan 8.300 nan 0.000 0.480 28 E N 0.048 120.365 120.200 0.195 0.000 2.106 28 E HA -0.162 4.187 4.350 -0.000 0.000 0.192 28 E C 2.328 178.970 176.600 0.070 0.000 0.984 28 E CA 0.917 57.387 56.400 0.117 0.000 0.806 28 E CB -0.121 29.634 29.700 0.092 0.000 0.750 28 E HN 0.250 nan 8.360 nan 0.000 0.458 29 I N 1.019 121.614 120.570 0.042 0.000 2.127 29 I HA -0.234 3.935 4.170 -0.000 0.000 0.241 29 I C 2.514 178.642 176.117 0.019 0.000 1.075 29 I CA 0.993 62.302 61.300 0.016 0.000 1.334 29 I CB -0.851 37.142 38.000 -0.011 0.000 1.040 29 I HN 0.198 nan 8.210 nan 0.000 0.405 30 L N 1.053 122.289 121.223 0.022 0.000 2.083 30 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 30 L C 2.531 179.434 176.870 0.055 0.000 1.083 30 L CA 1.837 56.696 54.840 0.031 0.000 0.752 30 L CB -0.850 41.228 42.059 0.031 0.000 0.899 30 L HN 0.221 nan 8.230 nan 0.000 0.433 31 E N -0.480 119.768 120.200 0.081 0.000 2.051 31 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 31 E C 2.068 178.699 176.600 0.051 0.000 0.991 31 E CA 1.579 58.028 56.400 0.082 0.000 0.799 31 E CB -0.140 29.619 29.700 0.098 0.000 0.748 31 E HN 0.425 nan 8.360 nan 0.000 0.449 32 M N 0.250 119.873 119.600 0.037 0.000 2.108 32 M HA -0.140 4.339 4.480 -0.000 0.000 0.261 32 M C 2.389 178.691 176.300 0.002 0.000 1.066 32 M CA 1.439 56.748 55.300 0.014 0.000 1.107 32 M CB -1.179 31.429 32.600 0.012 0.000 1.356 32 M HN 0.142 nan 8.290 nan 0.000 0.406 33 A N -0.237 122.587 122.820 0.007 0.000 1.877 33 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 33 A C 2.396 179.977 177.584 -0.005 0.000 1.186 33 A CA 1.738 53.773 52.037 -0.003 0.000 0.620 33 A CB -0.958 18.041 19.000 -0.001 0.000 0.822 33 A HN 0.295 nan 8.150 nan 0.000 0.443 34 V N 0.004 119.927 119.914 0.014 0.000 2.295 34 V HA -0.253 3.866 4.120 -0.000 0.000 0.246 34 V C 2.672 178.773 176.094 0.011 0.000 1.049 34 V CA 2.373 64.687 62.300 0.022 0.000 1.024 34 V CB -0.811 31.047 31.823 0.058 0.000 0.648 34 V HN 0.693 nan 8.190 nan 0.000 0.447 35 R N 0.079 120.593 120.500 0.022 0.000 2.073 35 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 35 R C 2.288 178.532 176.300 -0.094 0.000 1.134 35 R CA 1.852 57.956 56.100 0.007 0.000 0.952 35 R CB -0.240 30.038 30.300 -0.037 0.000 0.850 35 R HN 0.601 nan 8.270 nan 0.000 0.433 36 E N 0.375 120.532 120.200 -0.072 0.000 2.077 36 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 36 E C 2.104 178.638 176.600 -0.109 0.000 0.989 36 E CA 1.476 57.826 56.400 -0.084 0.000 0.800 36 E CB -0.107 29.561 29.700 -0.052 0.000 0.746 36 E HN 0.379 nan 8.360 nan 0.000 0.452 37 L N 0.579 121.747 121.223 -0.093 0.000 2.017 37 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 37 L C 2.651 179.426 176.870 -0.159 0.000 1.073 37 L CA 1.051 55.833 54.840 -0.097 0.000 0.745 37 L CB -0.540 41.482 42.059 -0.062 0.000 0.894 37 L HN 0.138 nan 8.230 nan 0.000 0.432 38 A N 0.316 123.000 122.820 -0.226 0.000 1.908 38 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 38 A C 2.208 179.466 177.584 -0.543 0.000 1.181 38 A CA 1.694 53.487 52.037 -0.407 0.000 0.627 38 A CB -0.677 17.972 19.000 -0.585 0.000 0.818 38 A HN 0.372 nan 8.150 nan 0.000 0.445 39 I N -0.729 119.531 120.570 -0.516 0.000 2.252 39 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 39 I C 2.444 178.437 176.117 -0.206 0.000 1.102 39 I CA 1.474 62.548 61.300 -0.376 0.000 1.385 39 I CB -0.485 37.375 38.000 -0.234 0.000 1.064 39 I HN 0.413 nan 8.210 nan 0.000 0.414 40 E N 0.787 120.892 120.200 -0.159 0.000 2.160 40 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 40 E C 1.626 178.170 176.600 -0.094 0.000 0.991 40 E CA 0.891 57.230 56.400 -0.102 0.000 0.810 40 E CB 0.093 29.744 29.700 -0.080 0.000 0.742 40 E HN 0.258 nan 8.360 nan 0.000 0.466 41 K N -0.556 119.775 120.400 -0.116 0.000 2.444 41 K HA 0.075 4.395 4.320 -0.000 0.000 0.193 41 K C 0.941 177.487 176.600 -0.090 0.000 1.024 41 K CA 0.674 56.907 56.287 -0.090 0.000 1.077 41 K CB 0.770 33.219 32.500 -0.086 0.000 0.833 41 K HN 0.261 nan 8.250 nan 0.000 0.517 42 G N 1.912 110.641 108.800 -0.117 0.000 2.160 42 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.251 42 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.251 42 G C 0.829 175.679 174.900 -0.084 0.000 1.008 42 G CA 0.456 45.503 45.100 -0.089 0.000 0.724 42 G HN 0.306 nan 8.290 nan 0.000 0.514 43 L N -1.680 119.450 121.223 -0.155 0.000 2.056 43 L HA 0.245 4.585 4.340 -0.000 0.000 0.207 43 L C 1.509 178.401 176.870 0.036 0.000 1.078 43 L CA 1.731 56.522 54.840 -0.082 0.000 0.749 43 L CB -0.403 41.584 42.059 -0.120 0.000 0.901 43 L HN 0.595 nan 8.230 nan 0.000 0.433 44 F N -2.564 117.396 119.950 0.017 0.000 2.662 44 F HA 0.598 5.125 4.527 -0.000 0.000 0.312 44 F C -0.172 175.648 175.800 0.034 0.000 1.113 44 F CA -1.666 56.352 58.000 0.030 0.000 0.951 44 F CB 0.718 39.739 39.000 0.035 0.000 1.344 44 F HN -0.176 nan 8.300 nan 0.000 0.462 45 S N 0.696 116.618 115.700 0.371 0.000 2.713 45 S HA 0.711 5.181 4.470 -0.000 0.000 0.283 45 S C 0.891 175.693 174.600 0.336 0.000 1.161 45 S CA -0.261 58.079 58.200 0.232 0.000 0.999 45 S CB 1.320 64.609 63.200 0.149 0.000 1.039 45 S HN 1.360 nan 8.310 nan 0.000 0.548 46 A N 0.323 123.259 122.820 0.194 0.000 1.972 46 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 46 A C 2.053 179.755 177.584 0.198 0.000 1.169 46 A CA 1.845 53.996 52.037 0.190 0.000 0.635 46 A CB -1.185 17.873 19.000 0.097 0.000 0.810 46 A HN 0.961 nan 8.150 nan 0.000 0.446 47 E N 0.512 120.804 120.200 0.153 0.000 2.047 47 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 47 E C 1.411 178.094 176.600 0.138 0.000 0.987 47 E CA 1.513 57.984 56.400 0.120 0.000 0.799 47 E CB -0.185 29.566 29.700 0.085 0.000 0.752 47 E HN 0.526 nan 8.360 nan 0.000 0.449 48 D N -0.400 120.102 120.400 0.170 0.000 2.116 48 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 48 D C 1.855 178.229 176.300 0.123 0.000 0.998 48 D CA 1.299 55.385 54.000 0.143 0.000 0.836 48 D CB -0.499 40.397 40.800 0.159 0.000 0.951 48 D HN 0.370 nan 8.370 nan 0.000 0.449 49 H N 1.045 120.141 119.070 0.042 0.000 2.353 49 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 49 H C 2.160 177.534 175.328 0.076 0.000 1.090 49 H CA 1.276 57.321 56.048 -0.005 0.000 1.327 49 H CB 0.294 30.092 29.762 0.060 0.000 1.383 49 H HN 0.073 nan 8.280 nan 0.000 0.508 50 R N -0.221 120.390 120.500 0.185 0.000 2.075 50 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 50 R C 2.564 178.894 176.300 0.049 0.000 1.126 50 R CA 1.095 57.260 56.100 0.109 0.000 0.963 50 R CB -0.136 30.221 30.300 0.095 0.000 0.858 50 R HN 0.124 nan 8.270 nan 0.000 0.435 51 V N 0.310 120.258 119.914 0.057 0.000 2.343 51 V HA -0.267 3.852 4.120 -0.000 0.000 0.247 51 V C 1.988 178.079 176.094 -0.006 0.000 1.051 51 V CA 1.469 63.780 62.300 0.018 0.000 1.036 51 V CB -0.518 31.318 31.823 0.023 0.000 0.654 51 V HN 0.538 nan 8.190 nan 0.000 0.451 52 W N 1.086 122.322 121.300 -0.107 0.000 2.381 52 W HA -0.141 4.519 4.660 -0.000 0.000 0.301 52 W C 2.407 178.883 176.519 -0.072 0.000 1.205 52 W CA 1.764 59.044 57.345 -0.107 0.000 1.285 52 W CB -0.160 29.163 29.460 -0.227 0.000 1.133 52 W HN 0.247 nan 8.180 nan 0.000 0.521 53 K N -0.137 120.280 120.400 0.028 0.000 2.097 53 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 53 K C 1.458 178.037 176.600 -0.036 0.000 1.049 53 K CA 1.713 57.995 56.287 -0.009 0.000 0.933 53 K CB -0.326 32.165 32.500 -0.014 0.000 0.717 53 K HN -0.043 nan 8.250 nan 0.000 0.442 54 D N -0.019 120.354 120.400 -0.046 0.000 2.117 54 D HA -0.169 4.470 4.640 -0.000 0.000 0.198 54 D C 1.729 177.992 176.300 -0.062 0.000 0.982 54 D CA 0.976 54.947 54.000 -0.049 0.000 0.828 54 D CB -0.215 40.556 40.800 -0.049 0.000 0.967 54 D HN 0.170 nan 8.370 nan 0.000 0.464 55 Y N 1.888 122.017 120.300 -0.286 0.000 2.114 55 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 55 Y C 2.207 177.901 175.900 -0.343 0.000 1.143 55 Y CA 1.037 58.899 58.100 -0.398 0.000 1.135 55 Y CB -0.588 37.438 38.460 -0.723 0.000 0.980 55 Y HN -0.218 nan 8.280 nan 0.000 0.499 56 V N 0.650 120.266 119.914 -0.497 0.000 2.392 56 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 56 V C 2.537 178.443 176.094 -0.313 0.000 1.059 56 V CA 2.407 64.445 62.300 -0.436 0.000 1.051 56 V CB -1.010 30.714 31.823 -0.165 0.000 0.658 56 V HN 0.592 nan 8.190 nan 0.000 0.455 57 H N 0.766 119.678 119.070 -0.263 0.000 2.456 57 H HA -0.126 4.429 4.556 -0.000 0.000 0.296 57 H C 2.338 177.540 175.328 -0.209 0.000 1.079 57 H CA 1.928 57.863 56.048 -0.189 0.000 1.322 57 H CB 0.135 29.820 29.762 -0.128 0.000 1.388 57 H HN 0.645 nan 8.280 nan 0.000 0.538 58 T N -1.422 113.004 114.554 -0.213 0.000 3.088 58 T HA 0.141 4.491 4.350 -0.000 0.000 0.259 58 T C 1.116 175.631 174.700 -0.309 0.000 1.122 58 T CA -0.209 61.758 62.100 -0.222 0.000 1.095 58 T CB -0.193 68.568 68.868 -0.179 0.000 0.930 58 T HN 0.041 nan 8.240 nan 0.000 0.508 59 L N 1.286 122.262 121.223 -0.411 0.000 2.436 59 L HA 0.669 5.009 4.340 -0.000 0.000 0.265 59 L C 0.964 177.680 176.870 -0.257 0.000 1.168 59 L CA -0.176 54.440 54.840 -0.373 0.000 0.815 59 L CB 0.741 42.528 42.059 -0.453 0.000 1.109 59 L HN 0.470 nan 8.230 nan 0.000 0.462 60 G N 1.036 109.719 108.800 -0.195 0.000 2.441 60 G HA2 0.286 4.245 3.960 -0.000 0.000 0.294 60 G HA3 0.286 4.245 3.960 -0.000 0.000 0.294 60 G C -2.767 172.075 174.900 -0.098 0.000 1.393 60 G CA -0.367 44.651 45.100 -0.137 0.000 0.796 60 G HN 0.342 nan 8.290 nan 0.000 0.494 61 P HA 0.106 nan 4.420 nan 0.000 0.245 61 P C 1.792 179.064 177.300 -0.047 0.000 1.206 61 P CA 0.122 63.193 63.100 -0.049 0.000 0.781 61 P CB 0.380 32.066 31.700 -0.024 0.000 0.994 62 L N 0.167 121.358 121.223 -0.052 0.000 2.012 62 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 62 L C -0.216 176.630 176.870 -0.041 0.000 1.073 62 L CA 2.093 56.907 54.840 -0.044 0.000 0.748 62 L CB -2.584 39.447 42.059 -0.047 0.000 0.891 62 L HN 0.055 nan 8.230 nan 0.000 0.431 63 P HA -0.166 nan 4.420 nan 0.000 0.215 63 P C 1.509 178.801 177.300 -0.013 0.000 1.153 63 P CA 1.797 64.880 63.100 -0.027 0.000 0.853 63 P CB 0.002 31.682 31.700 -0.033 0.000 0.788 64 A N -0.069 122.737 122.820 -0.023 0.000 1.898 64 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 64 A C 2.314 179.863 177.584 -0.060 0.000 1.181 64 A CA 1.990 54.011 52.037 -0.026 0.000 0.620 64 A CB -1.596 17.380 19.000 -0.039 0.000 0.819 64 A HN 0.185 nan 8.150 nan 0.000 0.442 65 A N -0.352 122.431 122.820 -0.063 0.000 1.933 65 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 65 A C 2.170 179.692 177.584 -0.104 0.000 1.175 65 A CA 2.039 54.023 52.037 -0.088 0.000 0.628 65 A CB -0.411 18.562 19.000 -0.045 0.000 0.814 65 A HN 0.432 nan 8.150 nan 0.000 0.444 66 R N -0.078 120.387 120.500 -0.059 0.000 2.096 66 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 66 R C 1.958 178.235 176.300 -0.039 0.000 1.127 66 R CA 1.663 57.735 56.100 -0.045 0.000 0.968 66 R CB -0.865 29.418 30.300 -0.029 0.000 0.861 66 R HN 0.545 nan 8.270 nan 0.000 0.440 67 L N -0.441 120.776 121.223 -0.009 0.000 2.056 67 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 67 L C 1.801 178.675 176.870 0.007 0.000 1.078 67 L CA 1.250 56.142 54.840 0.087 0.000 0.749 67 L CB -0.220 41.890 42.059 0.085 0.000 0.901 67 L HN 0.055 nan 8.230 nan 0.000 0.433 68 V N 0.340 120.138 119.914 -0.194 0.000 2.295 68 V HA -0.287 3.832 4.120 -0.000 0.000 0.246 68 V C 2.846 178.529 176.094 -0.684 0.000 1.049 68 V CA 1.717 63.722 62.300 -0.490 0.000 1.024 68 V CB -1.050 30.387 31.823 -0.643 0.000 0.648 68 V HN 0.616 nan 8.190 nan 0.000 0.447 69 A N -0.275 122.280 122.820 -0.440 0.000 1.902 69 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 69 A C 2.278 179.872 177.584 0.018 0.000 1.181 69 A CA 2.002 53.935 52.037 -0.173 0.000 0.623 69 A CB -0.442 18.548 19.000 -0.015 0.000 0.818 69 A HN 0.549 nan 8.150 nan 0.000 0.443 70 K N -0.346 120.054 120.400 0.001 0.000 2.147 70 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 70 K C 2.230 178.955 176.600 0.208 0.000 1.049 70 K CA 0.989 57.287 56.287 0.018 0.000 0.936 70 K CB -0.274 32.099 32.500 -0.212 0.000 0.722 70 K HN 0.454 nan 8.250 nan 0.000 0.446 71 A N 0.753 123.735 122.820 0.269 0.000 1.930 71 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 71 A C 1.582 179.327 177.584 0.270 0.000 1.175 71 A CA 0.890 53.088 52.037 0.268 0.000 0.627 71 A CB -0.622 18.402 19.000 0.039 0.000 0.815 71 A HN 0.354 nan 8.150 nan 0.000 0.443 72 W N -0.048 121.315 121.300 0.104 0.000 2.402 72 W HA 0.029 4.689 4.660 -0.000 0.000 0.286 72 W C 1.645 178.200 176.519 0.060 0.000 1.221 72 W CA 0.601 57.984 57.345 0.064 0.000 1.257 72 W CB -0.826 28.663 29.460 0.049 0.000 1.120 72 W HN 0.247 nan 8.180 nan 0.000 0.551 73 L N -0.540 120.862 121.223 0.298 0.000 2.592 73 L HA 0.116 4.456 4.340 -0.000 0.000 0.227 73 L C 0.053 177.005 176.870 0.137 0.000 1.127 73 L CA 0.551 55.502 54.840 0.185 0.000 0.884 73 L CB -0.131 42.019 42.059 0.152 0.000 1.065 73 L HN -0.292 nan 8.230 nan 0.000 0.457 74 D N -0.528 119.971 120.400 0.165 0.000 2.336 74 D HA 0.197 4.836 4.640 -0.000 0.000 0.248 74 D C -2.118 174.282 176.300 0.167 0.000 1.326 74 D CA -1.591 52.496 54.000 0.146 0.000 0.973 74 D CB 1.994 42.875 40.800 0.135 0.000 1.255 74 D HN -0.248 nan 8.370 nan 0.000 0.558 75 P HA -0.133 nan 4.420 nan 0.000 0.217 75 P C 1.080 178.431 177.300 0.086 0.000 1.148 75 P CA 0.963 64.121 63.100 0.097 0.000 0.828 75 P CB 0.565 32.307 31.700 0.070 0.000 0.783 76 E N -1.783 118.474 120.200 0.096 0.000 2.107 76 E HA -0.174 4.175 4.350 -0.000 0.000 0.191 76 E C 1.957 178.624 176.600 0.111 0.000 0.982 76 E CA 1.031 57.481 56.400 0.084 0.000 0.809 76 E CB -1.076 28.672 29.700 0.080 0.000 0.756 76 E HN 0.372 nan 8.360 nan 0.000 0.459 77 Y N 2.102 122.413 120.300 0.019 0.000 2.200 77 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 77 Y C 2.341 178.245 175.900 0.007 0.000 1.137 77 Y CA 1.745 59.851 58.100 0.010 0.000 1.163 77 Y CB -0.054 38.413 38.460 0.011 0.000 0.988 77 Y HN -0.085 nan 8.280 nan 0.000 0.518 78 K N 0.508 120.904 120.400 -0.008 0.000 2.063 78 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 78 K C 2.046 178.572 176.600 -0.122 0.000 1.048 78 K CA 1.959 58.192 56.287 -0.089 0.000 0.928 78 K CB -0.117 32.408 32.500 0.041 0.000 0.713 78 K HN 0.308 nan 8.250 nan 0.000 0.442 79 K N 0.451 120.814 120.400 -0.061 0.000 2.063 79 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 79 K C 2.132 178.673 176.600 -0.099 0.000 1.048 79 K CA 1.299 57.552 56.287 -0.056 0.000 0.928 79 K CB -0.242 32.247 32.500 -0.019 0.000 0.713 79 K HN 0.109 nan 8.250 nan 0.000 0.442 80 L N 1.316 122.458 121.223 -0.134 0.000 2.046 80 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 80 L C 2.113 178.845 176.870 -0.231 0.000 1.077 80 L CA 1.712 56.458 54.840 -0.156 0.000 0.747 80 L CB -0.556 41.420 42.059 -0.138 0.000 0.896 80 L HN 0.207 nan 8.230 nan 0.000 0.432 81 C N -0.359 118.722 119.300 -0.365 0.000 2.413 81 C HA -0.164 4.296 4.460 -0.000 0.000 0.276 81 C C 2.682 177.553 174.990 -0.198 0.000 1.236 81 C CA 0.694 59.511 59.018 -0.336 0.000 1.735 81 C CB -0.999 26.503 27.740 -0.397 0.000 2.031 81 C HN 0.580 nan 8.230 nan 0.000 0.474 82 I N 1.056 121.535 120.570 -0.151 0.000 2.286 82 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 82 I C 2.464 178.529 176.117 -0.086 0.000 1.115 82 I CA 1.749 62.990 61.300 -0.098 0.000 1.392 82 I CB -1.475 36.488 38.000 -0.061 0.000 1.065 82 I HN 0.379 nan 8.210 nan 0.000 0.418 83 E N 0.345 120.492 120.200 -0.088 0.000 2.216 83 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 83 E C 0.358 176.906 176.600 -0.086 0.000 0.973 83 E CA 0.608 56.965 56.400 -0.072 0.000 0.851 83 E CB 0.297 29.963 29.700 -0.056 0.000 0.804 83 E HN 0.199 nan 8.360 nan 0.000 0.477 84 D N -0.742 119.592 120.400 -0.110 0.000 2.517 84 D HA 0.201 4.841 4.640 -0.000 0.000 0.263 84 D C 0.801 177.009 176.300 -0.153 0.000 1.233 84 D CA 0.184 54.114 54.000 -0.117 0.000 0.849 84 D CB 0.481 41.230 40.800 -0.084 0.000 1.261 84 D HN 0.186 nan 8.370 nan 0.000 0.516 85 G N 0.742 109.426 108.800 -0.193 0.000 2.469 85 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 85 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 85 G C 1.602 176.343 174.900 -0.265 0.000 1.150 85 G CA 1.089 46.045 45.100 -0.240 0.000 0.763 85 G HN 0.408 nan 8.290 nan 0.000 0.561 86 V N 0.830 120.559 119.914 -0.308 0.000 2.255 86 V HA -0.189 3.930 4.120 -0.000 0.000 0.247 86 V C 2.686 178.731 176.094 -0.081 0.000 1.051 86 V CA 2.419 64.551 62.300 -0.281 0.000 1.018 86 V CB -0.428 31.265 31.823 -0.217 0.000 0.641 86 V HN 0.478 nan 8.190 nan 0.000 0.445 87 E N 0.749 120.913 120.200 -0.061 0.000 2.051 87 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 87 E C 2.119 178.739 176.600 0.034 0.000 0.991 87 E CA 1.749 58.148 56.400 -0.002 0.000 0.799 87 E CB -0.572 29.120 29.700 -0.012 0.000 0.748 87 E HN 0.504 nan 8.360 nan 0.000 0.449 88 A N -0.075 122.739 122.820 -0.010 0.000 1.933 88 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 88 A C 2.431 180.105 177.584 0.150 0.000 1.175 88 A CA 1.905 53.963 52.037 0.035 0.000 0.628 88 A CB -1.032 17.838 19.000 -0.216 0.000 0.814 88 A HN 0.326 nan 8.150 nan 0.000 0.444 89 S N -0.419 115.341 115.700 0.099 0.000 2.419 89 S HA -0.190 4.279 4.470 -0.000 0.000 0.235 89 S C 1.909 176.622 174.600 0.188 0.000 1.019 89 S CA 1.776 60.090 58.200 0.191 0.000 0.982 89 S CB -0.360 63.038 63.200 0.330 0.000 0.789 89 S HN 0.635 nan 8.310 nan 0.000 0.490 90 K N 0.826 121.319 120.400 0.156 0.000 2.147 90 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 90 K C 2.193 178.846 176.600 0.089 0.000 1.049 90 K CA 1.139 57.495 56.287 0.116 0.000 0.936 90 K CB -0.330 32.226 32.500 0.093 0.000 0.722 90 K HN 0.426 nan 8.250 nan 0.000 0.446 91 A N 1.152 124.039 122.820 0.112 0.000 2.178 91 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 91 A C 1.772 179.360 177.584 0.007 0.000 1.157 91 A CA 1.271 53.334 52.037 0.042 0.000 0.689 91 A CB -0.328 18.677 19.000 0.007 0.000 0.787 91 A HN 0.203 nan 8.150 nan 0.000 0.465 92 V N -5.029 114.915 119.914 0.050 0.000 3.085 92 V HA 0.610 4.730 4.120 -0.000 0.000 0.345 92 V C 0.981 177.085 176.094 0.016 0.000 1.397 92 V CA 0.266 62.580 62.300 0.023 0.000 1.165 92 V CB -0.776 31.072 31.823 0.041 0.000 1.153 92 V HN 1.284 nan 8.190 nan 0.000 0.495 93 G N 0.325 109.137 108.800 0.020 0.000 2.143 93 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.248 93 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.248 93 G C 0.003 174.907 174.900 0.006 0.000 0.991 93 G CA 0.193 45.297 45.100 0.007 0.000 0.689 93 G HN 1.064 nan 8.290 nan 0.000 0.522 94 V N 1.459 121.395 119.914 0.037 0.000 2.325 94 V HA 0.396 4.516 4.120 -0.000 0.000 0.280 94 V C 0.020 176.175 176.094 0.101 0.000 1.016 94 V CA -1.210 61.099 62.300 0.016 0.000 0.818 94 V CB 1.510 33.325 31.823 -0.014 0.000 1.019 94 V HN 0.378 nan 8.190 nan 0.000 0.434 95 N N 3.541 122.275 118.700 0.057 0.000 2.462 95 N HA 0.112 4.851 4.740 -0.000 0.000 0.242 95 N C 0.575 176.151 175.510 0.110 0.000 1.010 95 N CA -0.335 52.789 53.050 0.122 0.000 0.939 95 N CB 0.959 39.483 38.487 0.061 0.000 1.127 95 N HN 0.632 nan 8.380 nan 0.000 0.509 96 W N 2.907 124.208 121.300 0.002 0.000 2.359 96 W HA -0.118 4.541 4.660 -0.000 0.000 0.275 96 W C 1.864 178.385 176.519 0.003 0.000 1.217 96 W CA 0.416 57.766 57.345 0.008 0.000 1.196 96 W CB -0.111 29.360 29.460 0.017 0.000 1.129 96 W HN 0.408 nan 8.180 nan 0.000 0.566 97 V N -0.969 119.056 119.914 0.185 0.000 2.492 97 V HA -0.122 3.998 4.120 -0.000 0.000 0.241 97 V C 2.246 178.346 176.094 0.010 0.000 1.041 97 V CA 2.203 64.571 62.300 0.113 0.000 1.057 97 V CB -0.839 31.056 31.823 0.121 0.000 0.711 97 V HN 0.240 nan 8.190 nan 0.000 0.468 98 T N -4.014 110.536 114.554 -0.007 0.000 3.022 98 T HA 0.049 4.399 4.350 -0.000 0.000 0.250 98 T C 1.813 176.437 174.700 -0.126 0.000 1.060 98 T CA 0.919 62.982 62.100 -0.061 0.000 1.013 98 T CB 0.322 69.176 68.868 -0.024 0.000 0.982 98 T HN 0.241 nan 8.240 nan 0.000 0.508 99 S N 2.643 118.262 115.700 -0.134 0.000 2.368 99 S HA 0.118 4.588 4.470 -0.000 0.000 0.224 99 S C -1.632 172.726 174.600 -0.404 0.000 1.029 99 S CA 0.281 58.377 58.200 -0.173 0.000 0.988 99 S CB -0.862 62.277 63.200 -0.102 0.000 0.838 99 S HN 0.481 nan 8.310 nan 0.000 0.462 100 P HA 0.172 nan 4.420 nan 0.000 0.272 100 P C -2.077 174.771 177.300 -0.754 0.000 1.223 100 P CA -1.248 61.206 63.100 -1.075 0.000 0.784 100 P CB 0.259 31.538 31.700 -0.703 0.000 0.923 101 P HA -0.206 nan 4.420 nan 0.000 0.218 101 P C 1.453 178.580 177.300 -0.289 0.000 1.148 101 P CA 1.831 64.669 63.100 -0.437 0.000 0.822 101 P CB -0.506 30.979 31.700 -0.357 0.000 0.784 102 T N -4.405 109.936 114.554 -0.355 0.000 2.833 102 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 102 T C 1.119 175.498 174.700 -0.535 0.000 1.054 102 T CA 1.059 62.794 62.100 -0.609 0.000 1.135 102 T CB -0.762 67.282 68.868 -1.374 0.000 0.869 102 T HN 0.003 nan 8.240 nan 0.000 0.466 103 Q N -0.389 119.185 119.800 -0.377 0.000 2.429 103 Q HA -0.155 4.185 4.340 -0.000 0.000 0.232 103 Q C 0.129 176.134 176.000 0.008 0.000 0.724 103 Q CA 1.468 57.185 55.803 -0.143 0.000 1.287 103 Q CB -2.472 26.243 28.738 -0.038 0.000 1.429 103 Q HN 0.936 nan 8.270 nan 0.000 0.721 104 F N -2.619 117.341 119.950 0.017 0.000 2.802 104 F HA 0.615 5.142 4.527 -0.000 0.000 0.346 104 F C 0.878 176.717 175.800 0.065 0.000 1.229 104 F CA 0.027 58.053 58.000 0.044 0.000 1.142 104 F CB 0.409 39.437 39.000 0.047 0.000 1.146 104 F HN 0.219 nan 8.300 nan 0.000 0.510 105 G N 1.398 110.203 108.800 0.009 0.000 2.758 105 G HA2 0.081 4.041 3.960 -0.000 0.000 0.686 105 G HA3 0.081 4.041 3.960 -0.000 0.000 0.686 105 G C -0.222 174.659 174.900 -0.032 0.000 1.389 105 G CA -0.550 44.577 45.100 0.044 0.000 0.845 105 G HN 1.009 nan 8.290 nan 0.000 0.572 106 T N -0.267 114.291 114.554 0.008 0.000 2.926 106 T HA 0.512 4.862 4.350 -0.000 0.000 0.307 106 T C -0.817 173.894 174.700 0.018 0.000 1.059 106 T CA -0.289 61.875 62.100 0.106 0.000 1.122 106 T CB 1.539 70.515 68.868 0.179 0.000 0.972 106 T HN 0.332 nan 8.240 nan 0.000 0.545 107 P HA -0.024 nan 4.420 nan 0.000 0.216 107 P C 1.516 178.597 177.300 -0.365 0.000 1.150 107 P CA 0.837 63.891 63.100 -0.077 0.000 0.837 107 P CB 0.065 31.717 31.700 -0.080 0.000 0.786 108 S N -1.238 114.292 115.700 -0.282 0.000 2.486 108 S HA -0.004 4.466 4.470 -0.000 0.000 0.220 108 S C 1.174 175.578 174.600 -0.327 0.000 1.011 108 S CA 0.749 58.763 58.200 -0.309 0.000 0.921 108 S CB -0.341 62.802 63.200 -0.095 0.000 0.785 108 S HN 0.233 nan 8.310 nan 0.000 0.517 109 D N -0.293 119.990 120.400 -0.196 0.000 2.366 109 D HA 0.196 4.836 4.640 -0.000 0.000 0.205 109 D C -0.192 176.252 176.300 0.239 0.000 1.022 109 D CA 0.154 54.194 54.000 0.066 0.000 0.868 109 D CB 0.137 41.008 40.800 0.119 0.000 0.953 109 D HN 0.242 nan 8.370 nan 0.000 0.514 110 Y N -0.440 120.005 120.300 0.242 0.000 2.658 110 Y HA -0.345 4.204 4.550 -0.000 0.000 0.455 110 Y C 0.814 176.919 175.900 0.341 0.000 1.562 110 Y CA -0.563 57.677 58.100 0.234 0.000 1.748 110 Y CB -0.972 37.575 38.460 0.146 0.000 1.846 110 Y HN 0.066 nan 8.280 nan 0.000 0.407 111 C N 1.022 120.580 119.300 0.430 0.000 2.751 111 C HA 0.327 4.787 4.460 -0.000 0.000 0.248 111 C C 0.354 175.356 174.990 0.020 0.000 1.710 111 C CA -0.543 58.661 59.018 0.309 0.000 1.676 111 C CB -1.095 26.803 27.740 0.262 0.000 3.106 111 C HN 0.572 nan 8.230 nan 0.000 0.502 112 N N 1.955 120.588 118.700 -0.111 0.000 2.752 112 N HA 0.211 4.951 4.740 -0.000 0.000 0.260 112 N C -1.049 174.177 175.510 -0.473 0.000 1.562 112 N CA -0.178 52.713 53.050 -0.264 0.000 0.788 112 N CB 0.686 39.074 38.487 -0.165 0.000 1.192 112 N HN 0.434 nan 8.380 nan 0.000 0.503 113 L N 2.041 122.770 121.223 -0.824 0.000 2.331 113 L HA 0.427 4.767 4.340 -0.000 0.000 0.278 113 L C -0.325 176.240 176.870 -0.507 0.000 1.106 113 L CA 0.091 54.403 54.840 -0.880 0.000 0.824 113 L CB 0.459 41.667 42.059 -1.418 0.000 1.142 113 L HN 0.222 nan 8.230 nan 0.000 0.443 114 R N 3.829 124.104 120.500 -0.375 0.000 2.599 114 R HA 0.645 4.985 4.340 -0.000 0.000 0.295 114 R C -1.443 174.807 176.300 -0.085 0.000 0.963 114 R CA -0.986 54.999 56.100 -0.192 0.000 0.883 114 R CB 2.161 32.407 30.300 -0.091 0.000 1.171 114 R HN 0.492 nan 8.270 nan 0.000 0.450 115 V N 5.047 124.902 119.914 -0.097 0.000 2.394 115 V HA 0.327 4.447 4.120 -0.000 0.000 0.282 115 V C 0.005 176.029 176.094 -0.117 0.000 1.031 115 V CA -0.681 61.561 62.300 -0.096 0.000 0.881 115 V CB 1.458 33.202 31.823 -0.131 0.000 0.982 115 V HN 0.540 nan 8.190 nan 0.000 0.451 116 L N 4.915 126.027 121.223 -0.185 0.000 2.259 116 L HA 0.627 4.966 4.340 -0.000 0.000 0.288 116 L C 0.616 177.291 176.870 -0.326 0.000 1.051 116 L CA -0.341 54.224 54.840 -0.459 0.000 0.824 116 L CB 1.170 42.696 42.059 -0.889 0.000 1.206 116 L HN 0.725 nan 8.230 nan 0.000 0.429 117 A N 2.908 125.653 122.820 -0.125 0.000 2.302 117 A HA 0.345 4.665 4.320 -0.000 0.000 0.295 117 A C -0.213 177.517 177.584 0.243 0.000 1.235 117 A CA -0.606 51.468 52.037 0.063 0.000 0.876 117 A CB 0.077 19.110 19.000 0.054 0.000 1.133 117 A HN 0.605 nan 8.150 nan 0.000 0.533 118 D N 1.193 121.748 120.400 0.258 0.000 2.358 118 D HA 0.510 5.150 4.640 -0.000 0.000 0.244 118 D C 0.688 177.063 176.300 0.125 0.000 1.163 118 D CA 0.717 54.845 54.000 0.213 0.000 0.945 118 D CB 1.286 42.189 40.800 0.172 0.000 1.152 118 D HN 0.679 nan 8.370 nan 0.000 0.451 119 S N -1.123 114.613 115.700 0.061 0.000 2.671 119 S HA 0.498 4.968 4.470 -0.000 0.000 0.277 119 S C -2.526 172.079 174.600 0.007 0.000 1.165 119 S CA -1.034 57.188 58.200 0.036 0.000 0.822 119 S CB 1.647 64.864 63.200 0.028 0.000 1.150 119 S HN 0.003 nan 8.310 nan 0.000 0.479 120 P HA 0.045 nan 4.420 nan 0.000 0.228 120 P C 0.875 178.164 177.300 -0.019 0.000 1.151 120 P CA 1.405 64.496 63.100 -0.015 0.000 0.770 120 P CB -0.153 31.536 31.700 -0.019 0.000 0.786 121 T N -5.128 109.413 114.554 -0.022 0.000 3.145 121 T HA 0.425 4.774 4.350 -0.000 0.000 0.281 121 T C -0.103 174.565 174.700 -0.054 0.000 1.003 121 T CA -0.360 61.721 62.100 -0.031 0.000 0.901 121 T CB -0.240 68.613 68.868 -0.025 0.000 1.112 121 T HN -0.118 nan 8.240 nan 0.000 0.535 122 L N 0.957 122.140 121.223 -0.068 0.000 2.543 122 L HA 0.799 5.139 4.340 -0.000 0.000 0.265 122 L C -1.717 175.048 176.870 -0.175 0.000 0.945 122 L CA -0.755 53.996 54.840 -0.148 0.000 0.869 122 L CB 2.291 44.254 42.059 -0.160 0.000 1.294 122 L HN 0.113 nan 8.230 nan 0.000 0.405 123 K N 3.535 123.801 120.400 -0.223 0.000 2.426 123 K HA 0.590 4.910 4.320 -0.000 0.000 0.254 123 K C -1.472 175.001 176.600 -0.213 0.000 0.936 123 K CA -0.351 55.853 56.287 -0.139 0.000 0.801 123 K CB 0.908 33.382 32.500 -0.044 0.000 1.139 123 K HN 0.679 nan 8.250 nan 0.000 0.424 124 H N 1.947 121.017 119.070 -0.000 0.000 2.479 124 H HA 0.591 5.147 4.556 -0.000 0.000 0.335 124 H C -1.054 174.277 175.328 0.004 0.000 1.142 124 H CA -0.978 55.059 56.048 -0.019 0.000 1.234 124 H CB 2.108 31.844 29.762 -0.043 0.000 1.503 124 H HN 0.332 nan 8.280 nan 0.000 0.510 125 V N 3.296 123.289 119.914 0.132 0.000 2.733 125 V HA 0.292 4.412 4.120 -0.000 0.000 0.306 125 V C -1.026 175.145 176.094 0.128 0.000 1.084 125 V CA -0.582 61.796 62.300 0.129 0.000 0.905 125 V CB 1.871 33.760 31.823 0.110 0.000 1.010 125 V HN 0.486 nan 8.190 nan 0.000 0.424 126 V N 6.479 126.518 119.914 0.209 0.000 2.713 126 V HA 0.879 4.998 4.120 -0.000 0.000 0.307 126 V C -0.059 176.290 176.094 0.424 0.000 1.052 126 V CA -0.284 62.168 62.300 0.253 0.000 0.967 126 V CB 1.686 33.678 31.823 0.283 0.000 1.019 126 V HN 0.915 nan 8.190 nan 0.000 0.459 127 V N 2.515 122.620 119.914 0.319 0.000 3.282 127 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 127 V C -1.725 174.459 176.094 0.151 0.000 1.451 127 V CA -0.487 61.925 62.300 0.186 0.000 1.062 127 V CB 2.318 34.122 31.823 -0.030 0.000 1.128 127 V HN 1.097 nan 8.190 nan 0.000 0.456 128 C N 3.176 122.486 119.300 0.016 0.000 2.653 128 C HA 0.510 4.970 4.460 -0.000 0.000 0.291 128 C C 1.694 176.697 174.990 0.022 0.000 1.064 128 C CA 0.370 59.442 59.018 0.090 0.000 1.469 128 C CB -0.324 27.522 27.740 0.177 0.000 1.861 128 C HN 1.186 nan 8.230 nan 0.000 0.434 129 T N 2.372 116.938 114.554 0.020 0.000 2.881 129 T HA -0.026 4.324 4.350 -0.000 0.000 0.270 129 T C 0.994 175.712 174.700 0.029 0.000 1.068 129 T CA 0.971 63.075 62.100 0.007 0.000 1.131 129 T CB -0.178 68.688 68.868 -0.003 0.000 0.871 129 T HN 0.671 nan 8.240 nan 0.000 0.479 135 P HA 0.205 nan 4.420 nan 0.000 0.226 135 P C -0.024 177.252 177.300 -0.039 0.000 1.783 135 P CA 0.238 63.400 63.100 0.103 0.000 0.980 135 P CB 0.038 31.810 31.700 0.121 0.000 1.967 136 R N 1.150 121.662 120.500 0.020 0.000 2.113 136 R HA -0.161 4.179 4.340 -0.000 0.000 0.244 136 R C -0.680 175.475 176.300 -0.243 0.000 1.142 136 R CA 1.900 57.978 56.100 -0.036 0.000 0.953 136 R CB -2.219 28.082 30.300 0.001 0.000 0.860 136 R HN 0.353 nan 8.270 nan 0.000 0.438 137 P HA -0.176 nan 4.420 nan 0.000 0.216 137 P C 1.242 178.265 177.300 -0.462 0.000 1.153 137 P CA 1.349 64.086 63.100 -0.605 0.000 0.858 137 P CB 0.062 31.019 31.700 -1.238 0.000 0.789 138 I N -2.741 117.624 120.570 -0.342 0.000 4.035 138 I HA 0.064 4.234 4.170 -0.000 0.000 0.321 138 I C 1.326 177.391 176.117 -0.086 0.000 1.289 138 I CA 0.292 61.529 61.300 -0.105 0.000 1.236 138 I CB 0.372 38.469 38.000 0.161 0.000 1.076 138 I HN -0.151 nan 8.210 nan 0.000 0.418 139 L N 0.058 121.210 121.223 -0.118 0.000 2.749 139 L HA 0.530 4.870 4.340 -0.000 0.000 0.242 139 L C 0.751 177.602 176.870 -0.031 0.000 1.103 139 L CA 0.966 55.740 54.840 -0.109 0.000 0.906 139 L CB 0.408 42.307 42.059 -0.266 0.000 1.228 139 L HN 0.275 nan 8.230 nan 0.000 0.517 140 G N 0.067 108.840 108.800 -0.045 0.000 2.512 140 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.210 140 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.210 140 G C -0.881 174.049 174.900 0.050 0.000 1.295 140 G CA -0.073 44.997 45.100 -0.050 0.000 0.934 140 G HN 0.372 nan 8.290 nan 0.000 0.554 141 Q N 0.469 120.222 119.800 -0.079 0.000 2.299 141 Q HA 0.603 4.942 4.340 -0.000 0.000 0.246 141 Q C 0.964 176.644 176.000 -0.534 0.000 0.935 141 Q CA 0.479 56.155 55.803 -0.211 0.000 0.887 141 Q CB 1.037 29.658 28.738 -0.195 0.000 1.223 141 Q HN 1.474 nan 8.270 nan 0.000 0.439 142 S N 3.551 118.673 115.700 -0.964 0.000 2.576 142 S HA 0.483 4.953 4.470 -0.000 0.000 0.276 142 S C -2.280 171.821 174.600 -0.832 0.000 1.339 142 S CA -1.116 56.160 58.200 -1.541 0.000 1.039 142 S CB 0.434 62.863 63.200 -1.285 0.000 0.902 142 S HN 0.514 nan 8.310 nan 0.000 0.516 143 P HA 0.252 nan 4.420 nan 0.000 0.272 143 P C 0.722 177.650 177.300 -0.620 0.000 1.230 143 P CA -0.364 62.270 63.100 -0.778 0.000 0.788 143 P CB 0.487 31.360 31.700 -1.379 0.000 0.949 144 E N 2.217 122.195 120.200 -0.369 0.000 2.051 144 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 144 E C 1.480 178.028 176.600 -0.088 0.000 0.991 144 E CA 1.685 57.987 56.400 -0.163 0.000 0.799 144 E CB -0.619 29.062 29.700 -0.031 0.000 0.748 144 E HN 0.611 nan 8.360 nan 0.000 0.449 145 W N -0.277 121.030 121.300 0.011 0.000 2.392 145 W HA -0.187 4.473 4.660 -0.000 0.000 0.279 145 W C 1.688 178.185 176.519 -0.037 0.000 1.225 145 W CA 0.601 57.954 57.345 0.014 0.000 1.233 145 W CB -1.294 28.188 29.460 0.036 0.000 1.122 145 W HN 0.146 nan 8.180 nan 0.000 0.561 146 Y N 2.791 122.711 120.300 -0.635 0.000 2.333 146 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 146 Y C 2.557 178.394 175.900 -0.105 0.000 1.144 146 Y CA 2.288 60.038 58.100 -0.585 0.000 1.228 146 Y CB -0.340 37.583 38.460 -0.895 0.000 0.985 146 Y HN -0.169 nan 8.280 nan 0.000 0.542 147 R N 0.175 120.677 120.500 0.003 0.000 2.275 147 R HA 0.055 4.395 4.340 -0.000 0.000 0.199 147 R C 0.999 177.338 176.300 0.065 0.000 0.989 147 R CA 0.560 56.679 56.100 0.033 0.000 1.016 147 R CB -0.225 30.075 30.300 0.001 0.000 0.918 147 R HN 0.250 nan 8.270 nan 0.000 0.473 148 S N 1.248 117.018 115.700 0.117 0.000 2.560 148 S HA 0.097 4.567 4.470 -0.000 0.000 0.284 148 S C -1.879 172.814 174.600 0.155 0.000 1.327 148 S CA -1.206 57.081 58.200 0.145 0.000 1.055 148 S CB 1.238 64.557 63.200 0.198 0.000 0.868 148 S HN -0.180 nan 8.310 nan 0.000 0.506 149 P HA -0.137 nan 4.420 nan 0.000 0.216 149 P C 1.616 178.990 177.300 0.124 0.000 1.150 149 P CA 0.940 64.100 63.100 0.101 0.000 0.837 149 P CB -0.032 31.715 31.700 0.078 0.000 0.786 150 N N -1.089 117.698 118.700 0.144 0.000 2.043 150 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 150 N C 1.813 177.450 175.510 0.211 0.000 1.037 150 N CA 1.465 54.608 53.050 0.155 0.000 0.851 150 N CB -0.754 37.818 38.487 0.141 0.000 1.027 150 N HN 0.079 nan 8.380 nan 0.000 0.422 151 Y N 1.644 122.032 120.300 0.146 0.000 2.200 151 Y HA -0.021 4.529 4.550 -0.000 0.000 0.290 151 Y C 2.458 178.429 175.900 0.118 0.000 1.137 151 Y CA 1.493 59.704 58.100 0.185 0.000 1.163 151 Y CB -0.187 38.446 38.460 0.288 0.000 0.988 151 Y HN 0.031 nan 8.280 nan 0.000 0.518 152 R N -0.387 120.193 120.500 0.133 0.000 2.189 152 R HA -0.079 4.261 4.340 -0.000 0.000 0.223 152 R C 2.255 178.555 176.300 -0.000 0.000 1.092 152 R CA 1.296 57.404 56.100 0.013 0.000 0.989 152 R CB -0.106 30.226 30.300 0.052 0.000 0.876 152 R HN 0.349 nan 8.270 nan 0.000 0.457 153 R N -0.197 120.337 120.500 0.056 0.000 2.090 153 R HA 0.062 4.402 4.340 -0.000 0.000 0.219 153 R C 2.115 178.494 176.300 0.132 0.000 1.100 153 R CA 0.886 57.039 56.100 0.088 0.000 0.991 153 R CB 0.121 30.500 30.300 0.133 0.000 0.893 153 R HN 0.104 nan 8.270 nan 0.000 0.443 154 R N 0.087 120.690 120.500 0.172 0.000 2.112 154 R HA 0.033 4.373 4.340 -0.000 0.000 0.216 154 R C 2.116 178.515 176.300 0.164 0.000 1.080 154 R CA 0.359 56.660 56.100 0.334 0.000 0.996 154 R CB -0.343 30.144 30.300 0.312 0.000 0.902 154 R HN 0.032 nan 8.270 nan 0.000 0.449 155 L N 1.561 122.735 121.223 -0.081 0.000 2.013 155 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 155 L C 2.194 179.001 176.870 -0.105 0.000 1.073 155 L CA 1.700 56.445 54.840 -0.159 0.000 0.753 155 L CB -0.367 41.395 42.059 -0.495 0.000 0.890 155 L HN 0.115 nan 8.230 nan 0.000 0.432 156 V N -2.563 117.270 119.914 -0.134 0.000 2.720 156 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 156 V C 2.501 178.475 176.094 -0.201 0.000 1.082 156 V CA 2.014 64.232 62.300 -0.136 0.000 1.101 156 V CB -1.024 30.726 31.823 -0.122 0.000 0.693 156 V HN 0.600 nan 8.190 nan 0.000 0.479 157 R N -1.508 118.811 120.500 -0.302 0.000 2.221 157 R HA 0.142 4.482 4.340 -0.000 0.000 0.195 157 R C 0.813 176.715 176.300 -0.663 0.000 0.956 157 R CA 0.283 56.004 56.100 -0.631 0.000 1.064 157 R CB 0.410 30.005 30.300 -1.174 0.000 1.049 157 R HN 0.609 nan 8.270 nan 0.000 0.534 158 W N 1.875 123.160 121.300 -0.025 0.000 1.505 158 W HA 0.315 4.975 4.660 -0.000 0.000 0.300 158 W C -2.175 174.340 176.519 -0.007 0.000 0.826 158 W CA -1.686 55.652 57.345 -0.013 0.000 2.485 158 W CB 1.186 30.642 29.460 -0.008 0.000 2.163 158 W HN 0.055 nan 8.180 nan 0.000 0.518 159 P HA -0.232 nan 4.420 nan 0.000 0.215 159 P C 1.633 179.001 177.300 0.113 0.000 1.153 159 P CA 1.719 64.873 63.100 0.089 0.000 0.853 159 P CB 0.369 32.085 31.700 0.027 0.000 0.788 160 R N -0.140 120.422 120.500 0.103 0.000 2.091 160 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 160 R C 2.450 178.814 176.300 0.106 0.000 1.136 160 R CA 1.494 57.649 56.100 0.091 0.000 0.959 160 R CB -1.024 29.321 30.300 0.076 0.000 0.856 160 R HN 0.292 nan 8.270 nan 0.000 0.437 161 Q N 0.092 119.972 119.800 0.133 0.000 2.046 161 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 161 Q C 2.317 178.377 176.000 0.100 0.000 0.975 161 Q CA 1.073 56.934 55.803 0.097 0.000 0.836 161 Q CB -0.485 28.302 28.738 0.082 0.000 0.896 161 Q HN 0.064 nan 8.270 nan 0.000 0.428 162 V N 0.616 120.622 119.914 0.154 0.000 2.287 162 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 162 V C 2.138 178.409 176.094 0.294 0.000 1.053 162 V CA 1.607 64.027 62.300 0.200 0.000 1.027 162 V CB -0.620 31.352 31.823 0.247 0.000 0.646 162 V HN 0.321 nan 8.190 nan 0.000 0.447 163 L N 0.043 121.418 121.223 0.254 0.000 2.046 163 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 163 L C 2.718 179.713 176.870 0.209 0.000 1.077 163 L CA 1.548 56.542 54.840 0.257 0.000 0.747 163 L CB -0.783 41.363 42.059 0.145 0.000 0.896 163 L HN 0.368 nan 8.230 nan 0.000 0.432 164 A N -0.224 122.672 122.820 0.127 0.000 1.972 164 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 164 A C 2.142 179.754 177.584 0.047 0.000 1.169 164 A CA 1.617 53.699 52.037 0.076 0.000 0.635 164 A CB -0.408 18.620 19.000 0.046 0.000 0.810 164 A HN 0.454 nan 8.150 nan 0.000 0.446 165 E N -1.442 118.771 120.200 0.020 0.000 2.153 165 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 165 E C 1.102 177.601 176.600 -0.168 0.000 0.988 165 E CA 0.965 57.303 56.400 -0.102 0.000 0.811 165 E CB -0.193 29.399 29.700 -0.180 0.000 0.746 165 E HN 0.715 nan 8.360 nan 0.000 0.466 166 F N -0.441 119.477 119.950 -0.053 0.000 2.811 166 F HA 0.159 4.686 4.527 -0.000 0.000 0.301 166 F C 1.558 177.333 175.800 -0.041 0.000 1.151 166 F CA 0.809 58.761 58.000 -0.079 0.000 1.412 166 F CB 0.723 39.672 39.000 -0.084 0.000 1.113 166 F HN 0.060 nan 8.300 nan 0.000 0.579 167 G N 0.881 109.755 108.800 0.122 0.000 2.132 167 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.234 167 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.234 167 G C -0.388 174.564 174.900 0.085 0.000 0.989 167 G CA 0.044 45.192 45.100 0.079 0.000 0.676 167 G HN 0.244 nan 8.290 nan 0.000 0.522 168 L N 0.243 121.531 121.223 0.107 0.000 2.341 168 L HA 0.881 5.221 4.340 -0.000 0.000 0.278 168 L C -0.394 176.517 176.870 0.068 0.000 1.005 168 L CA -0.916 53.973 54.840 0.082 0.000 0.818 168 L CB 1.901 44.011 42.059 0.084 0.000 1.259 168 L HN 0.283 nan 8.230 nan 0.000 0.418 169 Q N 4.164 123.992 119.800 0.047 0.000 2.289 169 Q HA 0.584 4.924 4.340 -0.000 0.000 0.270 169 Q C -2.064 173.951 176.000 0.025 0.000 1.038 169 Q CA -0.744 55.081 55.803 0.037 0.000 0.812 169 Q CB 1.910 30.666 28.738 0.030 0.000 1.300 169 Q HN 0.583 nan 8.270 nan 0.000 0.427 170 L N 3.383 124.618 121.223 0.020 0.000 2.319 170 L HA 0.654 4.993 4.340 -0.000 0.000 0.267 170 L C -2.127 174.745 176.870 0.004 0.000 1.011 170 L CA -2.061 52.784 54.840 0.009 0.000 0.818 170 L CB 0.989 43.050 42.059 0.003 0.000 1.316 170 L HN 0.662 nan 8.230 nan 0.000 0.432 171 P HA 0.036 nan 4.420 nan 0.000 0.266 171 P C 0.786 178.083 177.300 -0.005 0.000 1.193 171 P CA 0.035 63.133 63.100 -0.004 0.000 0.770 171 P CB 0.583 32.278 31.700 -0.008 0.000 0.836 172 S N 1.520 117.219 115.700 -0.003 0.000 2.419 172 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 172 S C 1.425 176.019 174.600 -0.009 0.000 1.016 172 S CA 1.080 59.278 58.200 -0.003 0.000 0.974 172 S CB -0.698 62.502 63.200 0.000 0.000 0.786 172 S HN 0.649 nan 8.310 nan 0.000 0.492 173 E N 1.544 121.738 120.200 -0.011 0.000 2.274 173 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 173 E C 0.451 177.038 176.600 -0.020 0.000 0.996 173 E CA 0.273 56.664 56.400 -0.014 0.000 0.840 173 E CB -0.755 28.938 29.700 -0.013 0.000 0.772 173 E HN 0.418 nan 8.360 nan 0.000 0.491 174 V N 2.607 122.508 119.914 -0.022 0.000 2.655 174 V HA -0.067 4.053 4.120 -0.000 0.000 0.300 174 V C 0.594 176.662 176.094 -0.042 0.000 1.044 174 V CA 0.123 62.404 62.300 -0.032 0.000 1.095 174 V CB 0.899 32.705 31.823 -0.029 0.000 0.952 174 V HN 0.285 nan 8.190 nan 0.000 0.485 175 Q N 4.620 124.385 119.800 -0.059 0.000 2.307 175 Q HA 0.196 4.536 4.340 -0.000 0.000 0.261 175 Q C -0.764 175.174 176.000 -0.105 0.000 1.051 175 Q CA -0.462 55.295 55.803 -0.076 0.000 0.911 175 Q CB 0.460 29.147 28.738 -0.085 0.000 1.227 175 Q HN 0.546 nan 8.270 nan 0.000 0.418 176 I N 5.079 125.601 120.570 -0.080 0.000 2.325 176 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 176 I C 0.179 176.238 176.117 -0.096 0.000 1.019 176 I CA 0.100 61.351 61.300 -0.082 0.000 1.302 176 I CB 1.081 39.059 38.000 -0.036 0.000 1.401 176 I HN 0.631 nan 8.210 nan 0.000 0.485 177 R N 6.060 126.475 120.500 -0.141 0.000 2.393 177 R HA 0.570 4.910 4.340 -0.000 0.000 0.315 177 R C -1.504 174.773 176.300 -0.038 0.000 0.952 177 R CA -0.489 55.549 56.100 -0.102 0.000 0.842 177 R CB 1.497 31.713 30.300 -0.140 0.000 1.163 177 R HN 0.378 nan 8.270 nan 0.000 0.450 178 V N 3.800 123.691 119.914 -0.037 0.000 2.432 178 V HA 0.485 4.605 4.120 -0.000 0.000 0.275 178 V C 0.128 176.188 176.094 -0.057 0.000 1.043 178 V CA -0.586 61.695 62.300 -0.031 0.000 0.925 178 V CB 1.312 33.109 31.823 -0.044 0.000 0.985 178 V HN 0.899 nan 8.190 nan 0.000 0.466 179 A N 3.503 126.267 122.820 -0.093 0.000 2.271 179 A HA 0.579 4.899 4.320 -0.000 0.000 0.317 179 A C -0.448 177.100 177.584 -0.060 0.000 1.245 179 A CA -0.449 51.454 52.037 -0.224 0.000 0.857 179 A CB 0.580 19.172 19.000 -0.679 0.000 1.175 179 A HN 0.754 nan 8.150 nan 0.000 0.512 180 D N 2.496 122.908 120.400 0.021 0.000 2.412 180 D HA 0.291 4.931 4.640 -0.000 0.000 0.224 180 D C -0.261 176.169 176.300 0.217 0.000 1.093 180 D CA -0.037 54.023 54.000 0.099 0.000 0.850 180 D CB 0.836 41.664 40.800 0.046 0.000 1.046 180 D HN 0.240 nan 8.370 nan 0.000 0.507 181 S N 3.951 119.833 115.700 0.303 0.000 3.900 181 S HA 0.002 4.472 4.470 -0.000 0.000 0.248 181 S C 1.327 176.039 174.600 0.187 0.000 1.310 181 S CA -0.681 57.709 58.200 0.317 0.000 0.915 181 S CB -0.419 62.979 63.200 0.330 0.000 1.588 181 S HN 0.524 nan 8.310 nan 0.000 0.472 182 N N 1.334 120.118 118.700 0.140 0.000 2.353 182 N HA 0.002 4.742 4.740 -0.000 0.000 0.185 182 N C 0.517 176.067 175.510 0.067 0.000 1.098 182 N CA 0.141 53.248 53.050 0.095 0.000 0.872 182 N CB 0.242 38.771 38.487 0.070 0.000 0.970 182 N HN 0.365 nan 8.380 nan 0.000 0.467 183 Q N 0.676 120.505 119.800 0.047 0.000 3.158 183 Q HA 0.345 4.685 4.340 -0.000 0.000 0.235 183 Q C 0.490 176.462 176.000 -0.047 0.000 1.110 183 Q CA -0.421 55.375 55.803 -0.012 0.000 0.546 183 Q CB 0.176 28.889 28.738 -0.042 0.000 4.477 183 Q HN 0.049 nan 8.270 nan 0.000 0.307 184 K N 0.524 120.823 120.400 -0.168 0.000 2.444 184 K HA 0.204 4.524 4.320 -0.000 0.000 0.193 184 K C -0.017 176.527 176.600 -0.094 0.000 1.024 184 K CA 0.213 56.343 56.287 -0.262 0.000 1.077 184 K CB 0.403 32.560 32.500 -0.572 0.000 0.833 184 K HN 0.277 nan 8.250 nan 0.000 0.517 185 T N 1.851 116.316 114.554 -0.148 0.000 2.889 185 T HA 0.260 4.610 4.350 -0.000 0.000 0.291 185 T C -0.008 174.464 174.700 -0.381 0.000 0.995 185 T CA -0.422 61.500 62.100 -0.297 0.000 1.092 185 T CB 0.921 69.546 68.868 -0.405 0.000 0.954 185 T HN -0.030 nan 8.240 nan 0.000 0.506 186 R N 1.815 122.050 120.500 -0.441 0.000 2.740 186 R HA 0.510 4.850 4.340 -0.000 0.000 0.282 186 R C -1.378 174.628 176.300 -0.491 0.000 0.969 186 R CA -0.663 55.252 56.100 -0.309 0.000 0.918 186 R CB 1.518 31.832 30.300 0.025 0.000 1.175 186 R HN 0.615 nan 8.270 nan 0.000 0.464 187 Y N 1.444 121.728 120.300 -0.027 0.000 2.562 187 Y HA 0.643 5.193 4.550 -0.000 0.000 0.343 187 Y C 0.638 176.481 175.900 -0.095 0.000 1.025 187 Y CA -1.175 56.881 58.100 -0.074 0.000 1.082 187 Y CB 1.839 40.269 38.460 -0.050 0.000 1.264 187 Y HN 0.475 nan 8.280 nan 0.000 0.478 188 I N -1.270 119.342 120.570 0.069 0.000 2.686 188 I HA 0.781 4.951 4.170 -0.000 0.000 0.295 188 I C -1.630 174.474 176.117 -0.021 0.000 1.114 188 I CA -1.253 60.039 61.300 -0.013 0.000 1.038 188 I CB 2.028 40.002 38.000 -0.043 0.000 1.238 188 I HN 0.262 nan 8.210 nan 0.000 0.420 189 V N 5.781 125.684 119.914 -0.018 0.000 2.439 189 V HA 0.333 4.453 4.120 -0.000 0.000 0.282 189 V C 0.217 176.303 176.094 -0.013 0.000 1.039 189 V CA -0.414 61.877 62.300 -0.014 0.000 0.913 189 V CB 1.522 33.376 31.823 0.050 0.000 0.983 189 V HN 0.826 nan 8.190 nan 0.000 0.460 190 M N 8.296 127.888 119.600 -0.012 0.000 2.152 190 M HA 0.410 4.890 4.480 -0.000 0.000 0.354 190 M C -2.600 173.777 176.300 0.128 0.000 1.173 190 M CA -1.707 53.588 55.300 -0.008 0.000 1.110 190 M CB 1.314 33.893 32.600 -0.035 0.000 1.366 190 M HN 0.372 nan 8.290 nan 0.000 0.415 191 P HA 0.107 nan 4.420 nan 0.000 0.273 191 P C -0.766 176.804 177.300 0.450 0.000 1.250 191 P CA -0.504 62.767 63.100 0.285 0.000 0.793 191 P CB 0.589 32.462 31.700 0.288 0.000 1.011 192 V N 1.535 121.607 119.914 0.265 0.000 2.775 192 V HA 0.102 4.222 4.120 -0.000 0.000 0.299 192 V C 1.133 177.188 176.094 -0.066 0.000 1.062 192 V CA -0.207 62.174 62.300 0.136 0.000 1.063 192 V CB 0.184 32.018 31.823 0.018 0.000 0.994 192 V HN 0.459 nan 8.190 nan 0.000 0.483 193 R N 6.289 126.426 120.500 -0.605 0.000 2.449 193 R HA 0.201 4.541 4.340 -0.000 0.000 0.296 193 R C -2.182 173.719 176.300 -0.666 0.000 1.047 193 R CA -1.036 54.246 56.100 -1.364 0.000 1.018 193 R CB 0.585 29.901 30.300 -1.640 0.000 0.962 193 R HN 0.562 nan 8.270 nan 0.000 0.428 194 P HA 0.098 nan 4.420 nan 0.000 0.276 194 P C -1.000 176.075 177.300 -0.374 0.000 1.244 194 P CA -0.304 62.594 63.100 -0.338 0.000 0.801 194 P CB 0.901 32.463 31.700 -0.230 0.000 1.006 195 E N -0.289 119.751 120.200 -0.266 0.000 2.392 195 E HA 0.345 4.695 4.350 -0.000 0.000 0.259 195 E C 0.886 177.316 176.600 -0.283 0.000 1.108 195 E CA 0.312 56.563 56.400 -0.247 0.000 0.916 195 E CB -0.100 29.505 29.700 -0.159 0.000 0.989 195 E HN 0.809 nan 8.360 nan 0.000 0.432 196 G N 1.104 109.739 108.800 -0.275 0.000 2.132 196 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.234 196 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.234 196 G C 0.549 175.114 174.900 -0.559 0.000 0.989 196 G CA 0.481 45.423 45.100 -0.263 0.000 0.676 196 G HN 0.605 nan 8.290 nan 0.000 0.522 197 T N -1.965 112.105 114.554 -0.807 0.000 3.252 197 T HA 0.368 4.718 4.350 -0.000 0.000 0.286 197 T C 0.022 174.270 174.700 -0.754 0.000 1.013 197 T CA 0.155 61.286 62.100 -1.615 0.000 0.914 197 T CB 0.513 68.492 68.868 -1.482 0.000 1.131 197 T HN 0.234 nan 8.240 nan 0.000 0.529 198 D N 2.208 122.419 120.400 -0.315 0.000 2.487 198 D HA 0.299 4.939 4.640 -0.000 0.000 0.243 198 D C 1.521 177.891 176.300 0.116 0.000 1.154 198 D CA 1.689 55.644 54.000 -0.075 0.000 0.876 198 D CB 0.732 41.510 40.800 -0.037 0.000 1.161 198 D HN 0.584 nan 8.370 nan 0.000 0.478 199 G N 2.284 111.155 108.800 0.117 0.000 2.189 199 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.267 199 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.267 199 G C 0.024 175.095 174.900 0.286 0.000 0.975 199 G CA -0.131 45.073 45.100 0.173 0.000 0.644 199 G HN 0.457 nan 8.290 nan 0.000 0.537 200 W N 2.211 123.523 121.300 0.021 0.000 2.193 200 W HA 0.471 5.131 4.660 -0.000 0.000 0.338 200 W C 1.547 178.095 176.519 0.049 0.000 1.310 200 W CA 0.324 57.690 57.345 0.036 0.000 1.243 200 W CB -0.010 29.478 29.460 0.046 0.000 1.165 200 W HN 0.446 nan 8.180 nan 0.000 0.566 201 T N -1.251 113.422 114.554 0.199 0.000 2.754 201 T HA 0.061 4.411 4.350 -0.000 0.000 0.286 201 T C 1.110 175.909 174.700 0.165 0.000 0.997 201 T CA -0.240 61.938 62.100 0.130 0.000 0.982 201 T CB 0.995 69.892 68.868 0.048 0.000 1.027 201 T HN 0.623 nan 8.240 nan 0.000 0.529 202 E N 0.172 120.442 120.200 0.116 0.000 2.085 202 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 202 E C 1.339 178.001 176.600 0.103 0.000 0.994 202 E CA 1.592 58.060 56.400 0.113 0.000 0.801 202 E CB -0.172 29.561 29.700 0.055 0.000 0.743 202 E HN 0.667 nan 8.360 nan 0.000 0.453 203 D N 0.430 120.867 120.400 0.061 0.000 2.117 203 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 203 D C 2.049 178.384 176.300 0.058 0.000 0.987 203 D CA 1.069 55.092 54.000 0.038 0.000 0.829 203 D CB -0.289 40.511 40.800 0.001 0.000 0.961 203 D HN 0.344 nan 8.370 nan 0.000 0.460 204 Q N -0.081 119.752 119.800 0.054 0.000 2.124 204 Q HA -0.054 4.285 4.340 -0.000 0.000 0.202 204 Q C 2.497 178.699 176.000 0.336 0.000 0.977 204 Q CA 0.696 56.516 55.803 0.028 0.000 0.850 204 Q CB -0.026 28.576 28.738 -0.228 0.000 0.901 204 Q HN 0.310 nan 8.270 nan 0.000 0.429 205 L N -0.054 121.435 121.223 0.444 0.000 2.044 205 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 205 L C 2.517 179.602 176.870 0.359 0.000 1.075 205 L CA 0.862 56.032 54.840 0.552 0.000 0.747 205 L CB -0.581 41.824 42.059 0.576 0.000 0.903 205 L HN 0.191 nan 8.230 nan 0.000 0.435 206 A N -0.220 122.714 122.820 0.190 0.000 1.978 206 A HA -0.271 4.048 4.320 -0.000 0.000 0.220 206 A C 2.245 179.883 177.584 0.090 0.000 1.170 206 A CA 1.893 53.974 52.037 0.074 0.000 0.636 206 A CB -0.537 18.482 19.000 0.032 0.000 0.810 206 A HN 0.495 nan 8.150 nan 0.000 0.448 207 E N 0.132 120.407 120.200 0.123 0.000 2.204 207 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 207 E C 1.632 178.317 176.600 0.142 0.000 0.990 207 E CA 1.333 57.796 56.400 0.104 0.000 0.821 207 E CB -0.234 29.513 29.700 0.077 0.000 0.750 207 E HN 0.839 nan 8.360 nan 0.000 0.477 208 I N -2.017 118.688 120.570 0.224 0.000 3.883 208 I HA 0.156 4.326 4.170 -0.000 0.000 0.326 208 I C -0.079 176.154 176.117 0.194 0.000 1.283 208 I CA -0.295 61.142 61.300 0.227 0.000 1.161 208 I CB 0.855 39.040 38.000 0.308 0.000 1.012 208 I HN -0.232 nan 8.210 nan 0.000 0.421 209 V N 3.649 123.651 119.914 0.147 0.000 2.284 209 V HA 0.193 4.312 4.120 -0.000 0.000 0.260 209 V C 0.875 177.001 176.094 0.054 0.000 1.084 209 V CA -0.128 62.223 62.300 0.085 0.000 0.894 209 V CB 0.150 31.949 31.823 -0.040 0.000 1.119 209 V HN 0.534 nan 8.190 nan 0.000 0.484 210 T N 1.587 116.185 114.554 0.072 0.000 2.824 210 T HA 0.270 4.620 4.350 -0.000 0.000 0.277 210 T C 1.304 176.035 174.700 0.052 0.000 0.975 210 T CA -0.433 61.704 62.100 0.062 0.000 0.966 210 T CB 1.265 70.181 68.868 0.080 0.000 1.054 210 T HN 0.484 nan 8.240 nan 0.000 0.533 211 R N 0.290 120.823 120.500 0.055 0.000 2.096 211 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 211 R C 1.439 177.792 176.300 0.089 0.000 1.139 211 R CA 2.297 58.432 56.100 0.059 0.000 0.952 211 R CB -0.775 29.568 30.300 0.071 0.000 0.854 211 R HN 0.722 nan 8.270 nan 0.000 0.436 212 D N 0.059 120.534 120.400 0.124 0.000 2.182 212 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 212 D C 1.921 178.274 176.300 0.090 0.000 0.986 212 D CA 1.218 55.303 54.000 0.142 0.000 0.847 212 D CB -0.430 40.453 40.800 0.138 0.000 0.942 212 D HN 0.334 nan 8.370 nan 0.000 0.467 213 C N 0.078 119.425 119.300 0.079 0.000 2.440 213 C HA -0.003 4.456 4.460 -0.000 0.000 0.278 213 C C 2.737 177.763 174.990 0.059 0.000 1.295 213 C CA 0.100 59.163 59.018 0.076 0.000 1.738 213 C CB -0.993 26.801 27.740 0.089 0.000 1.987 213 C HN 0.347 nan 8.230 nan 0.000 0.492 214 L N 0.051 121.295 121.223 0.036 0.000 2.376 214 L HA 0.001 4.341 4.340 -0.000 0.000 0.219 214 L C 2.143 179.018 176.870 0.009 0.000 1.133 214 L CA 1.114 55.954 54.840 -0.000 0.000 0.816 214 L CB -0.325 41.710 42.059 -0.039 0.000 0.933 214 L HN 0.371 nan 8.230 nan 0.000 0.449 215 I N -1.119 119.485 120.570 0.057 0.000 2.867 215 I HA 0.064 4.234 4.170 -0.000 0.000 0.265 215 I C 1.673 177.880 176.117 0.150 0.000 1.162 215 I CA 0.917 62.289 61.300 0.120 0.000 1.471 215 I CB 0.078 38.203 38.000 0.208 0.000 1.123 215 I HN 0.378 nan 8.210 nan 0.000 0.440 216 G N 0.728 109.592 108.800 0.106 0.000 2.184 216 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.206 216 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.206 216 G C 0.917 175.839 174.900 0.037 0.000 0.995 216 G CA 0.245 45.401 45.100 0.092 0.000 0.651 216 G HN 0.258 nan 8.290 nan 0.000 0.511 217 V N -2.075 117.810 119.914 -0.049 0.000 3.573 217 V HA 0.729 4.849 4.120 -0.000 0.000 0.270 217 V C 0.872 176.870 176.094 -0.160 0.000 1.221 217 V CA 1.284 63.410 62.300 -0.290 0.000 1.163 217 V CB -0.282 30.922 31.823 -1.031 0.000 0.847 217 V HN 1.994 nan 8.190 nan 0.000 0.468 218 A N 0.010 122.813 122.820 -0.029 0.000 2.609 218 A HA 0.840 5.160 4.320 -0.000 0.000 0.291 218 A C -0.781 176.840 177.584 0.062 0.000 1.096 218 A CA -0.021 52.035 52.037 0.032 0.000 0.684 218 A CB 1.960 20.989 19.000 0.049 0.000 1.282 218 A HN 1.290 nan 8.150 nan 0.000 0.412 219 V N -1.201 118.756 119.914 0.072 0.000 2.769 219 V HA 0.873 4.993 4.120 -0.000 0.000 0.312 219 V C -2.745 173.410 176.094 0.101 0.000 1.061 219 V CA -2.327 60.026 62.300 0.089 0.000 0.931 219 V CB 1.574 33.438 31.823 0.070 0.000 1.010 219 V HN 0.791 nan 8.190 nan 0.000 0.433 220 P HA 0.364 nan 4.420 nan 0.000 0.271 220 P C -1.075 176.281 177.300 0.093 0.000 1.216 220 P CA -0.076 63.118 63.100 0.157 0.000 0.776 220 P CB 0.699 32.574 31.700 0.290 0.000 0.881 221 K N 3.327 123.782 120.400 0.092 0.000 2.468 221 K HA 0.463 4.783 4.320 -0.000 0.000 0.252 221 K C -2.757 173.900 176.600 0.095 0.000 0.932 221 K CA -2.321 53.998 56.287 0.054 0.000 0.794 221 K CB 1.864 34.397 32.500 0.054 0.000 1.241 221 K HN 0.207 nan 8.250 nan 0.000 0.428 222 P HA -0.029 nan 4.420 nan 0.000 0.264 222 P C 0.634 178.072 177.300 0.231 0.000 1.193 222 P CA 1.028 64.258 63.100 0.218 0.000 0.763 222 P CB 0.605 32.368 31.700 0.105 0.000 0.810 223 G N 2.848 111.816 108.800 0.280 0.000 2.241 223 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 223 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 223 G C 0.145 175.117 174.900 0.120 0.000 0.998 223 G CA -0.334 44.864 45.100 0.162 0.000 0.621 223 G HN 0.507 nan 8.290 nan 0.000 0.519 224 I N 2.704 123.352 120.570 0.130 0.000 2.307 224 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 224 I C 1.287 177.471 176.117 0.111 0.000 1.054 224 I CA 0.376 61.738 61.300 0.103 0.000 1.218 224 I CB 1.427 39.483 38.000 0.094 0.000 1.398 224 I HN 0.212 nan 8.210 nan 0.000 0.475 225 T N 1.967 116.575 114.554 0.089 0.000 3.174 225 T HA 0.334 4.684 4.350 -0.000 0.000 0.269 225 T C -0.033 174.706 174.700 0.065 0.000 1.017 225 T CA -0.397 61.752 62.100 0.082 0.000 0.899 225 T CB 0.204 69.111 68.868 0.065 0.000 1.077 225 T HN 0.294 nan 8.240 nan 0.000 0.552 226 V N 0.844 120.798 119.914 0.067 0.000 3.087 226 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 226 V C -1.388 174.750 176.094 0.073 0.000 1.187 226 V CA -1.257 61.080 62.300 0.061 0.000 0.999 226 V CB 2.182 34.035 31.823 0.049 0.000 1.049 226 V HN 0.335 nan 8.190 nan 0.000 0.431 227 N N 2.915 121.663 118.700 0.081 0.000 2.395 227 N HA 0.238 4.977 4.740 -0.000 0.000 0.246 227 N C 0.251 175.818 175.510 0.096 0.000 1.246 227 N CA 0.674 53.786 53.050 0.104 0.000 0.879 227 N CB 1.028 39.596 38.487 0.134 0.000 1.098 227 N HN 1.023 nan 8.380 nan 0.000 0.444 228 A N 1.612 124.493 122.820 0.102 0.000 2.540 228 A HA -0.043 4.277 4.320 -0.000 0.000 0.239 228 A C 0.774 178.404 177.584 0.076 0.000 1.061 228 A CA 0.025 52.111 52.037 0.083 0.000 0.758 228 A CB -0.016 19.036 19.000 0.087 0.000 0.991 228 A HN 0.648 nan 8.150 nan 0.000 0.502 229 K N 2.146 122.579 120.400 0.055 0.000 2.412 229 K HA 0.257 4.577 4.320 -0.000 0.000 0.281 229 K C 0.191 176.812 176.600 0.035 0.000 1.027 229 K CA 0.044 56.359 56.287 0.047 0.000 0.989 229 K CB 0.264 32.784 32.500 0.034 0.000 0.935 229 K HN 0.879 nan 8.250 nan 0.000 0.475 230 R N 2.782 123.307 120.500 0.041 0.000 2.817 230 R HA 0.503 4.843 4.340 -0.000 0.000 0.268 230 R C -2.767 173.552 176.300 0.031 0.000 1.027 230 R CA -1.991 54.121 56.100 0.021 0.000 0.928 230 R CB -0.145 30.163 30.300 0.013 0.000 1.228 230 R HN 0.367 nan 8.270 nan 0.000 0.469 231 P HA 0.063 nan 4.420 nan 0.000 0.266 231 P C -1.051 176.275 177.300 0.043 0.000 1.195 231 P CA -0.358 62.756 63.100 0.023 0.000 0.768 231 P CB 0.582 32.289 31.700 0.012 0.000 0.838 232 V N 4.226 124.162 119.914 0.036 0.000 2.407 232 V HA 0.189 4.309 4.120 -0.000 0.000 0.291 232 V C -0.128 175.983 176.094 0.028 0.000 1.018 232 V CA -0.813 61.511 62.300 0.039 0.000 0.842 232 V CB 1.452 33.295 31.823 0.033 0.000 0.996 232 V HN 0.398 nan 8.190 nan 0.000 0.426 233 L N 6.534 127.775 121.223 0.029 0.000 2.360 233 L HA 0.397 4.737 4.340 -0.000 0.000 0.276 233 L C 0.378 177.255 176.870 0.013 0.000 1.121 233 L CA 0.287 55.139 54.840 0.020 0.000 0.845 233 L CB 0.357 42.428 42.059 0.021 0.000 1.143 233 L HN 0.538 nan 8.230 nan 0.000 0.452 234 K N 4.459 124.865 120.400 0.011 0.000 2.270 234 K HA 0.562 4.882 4.320 -0.000 0.000 0.276 234 K C -0.230 176.373 176.600 0.005 0.000 1.023 234 K CA -0.334 55.958 56.287 0.008 0.000 0.955 234 K CB 0.848 33.354 32.500 0.010 0.000 0.975 234 K HN 0.795 nan 8.250 nan 0.000 0.471 235 A N 1.690 124.512 122.820 0.002 0.000 2.302 235 A HA 0.071 4.391 4.320 -0.000 0.000 0.285 235 A C 0.903 178.492 177.584 0.008 0.000 1.105 235 A CA -0.484 51.553 52.037 -0.001 0.000 0.816 235 A CB 0.562 19.558 19.000 -0.006 0.000 1.067 235 A HN 0.908 nan 8.150 nan 0.000 0.489 236 N N 0.314 119.022 118.700 0.013 0.000 2.120 236 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 236 N C 0.767 176.289 175.510 0.021 0.000 1.024 236 N CA 1.622 54.685 53.050 0.022 0.000 0.852 236 N CB 0.033 38.541 38.487 0.035 0.000 1.003 236 N HN 0.612 nan 8.380 nan 0.000 0.424 237 R N 0.405 120.917 120.500 0.021 0.000 2.629 237 R HA 0.277 4.617 4.340 -0.000 0.000 0.275 237 R C -2.494 173.816 176.300 0.016 0.000 1.719 237 R CA -1.431 54.682 56.100 0.021 0.000 1.472 237 R CB 0.745 31.062 30.300 0.028 0.000 1.237 237 R HN 0.252 nan 8.270 nan 0.000 0.589 238 P HA 0.021 nan 4.420 nan 0.000 0.269 238 P C 0.272 177.580 177.300 0.013 0.000 1.215 238 P CA -0.269 62.836 63.100 0.008 0.000 0.780 238 P CB 1.039 32.743 31.700 0.007 0.000 0.898 239 V N 0.000 119.921 119.914 0.012 0.000 2.409 239 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 239 V CA 0.000 62.313 62.300 0.022 0.000 1.235 239 V CB 0.000 31.837 31.823 0.023 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556