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 3iqb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGTIVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNFKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VHLQLTKMIK GATPPRLIAK PVAKDAIEME YVSKRKMYDY FLGFIEGSSK DATA SEQUENCE FFKEEISVEE VERGEKDGFS RLKVRIKFKN PVFEYKKN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 K N 1.774 122.125 120.400 -0.082 0.000 2.436 2 K HA 0.320 4.638 4.320 -0.004 0.000 0.275 2 K C 1.168 177.729 176.600 -0.064 0.000 0.999 2 K CA 0.660 56.904 56.287 -0.071 0.000 0.980 2 K CB 0.373 32.821 32.500 -0.088 0.000 0.919 2 K HN 0.957 nan 8.250 nan 0.000 0.484 3 G N 1.891 110.677 108.800 -0.022 0.000 2.469 3 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.220 3 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.220 3 G C 1.478 176.411 174.900 0.055 0.000 1.136 3 G CA 1.782 46.892 45.100 0.016 0.000 0.759 3 G HN 0.736 nan 8.290 nan 0.000 0.562 4 T N 0.051 114.622 114.554 0.029 0.000 2.565 4 T HA -0.258 4.090 4.350 -0.004 0.000 0.265 4 T C 2.351 177.106 174.700 0.091 0.000 1.082 4 T CA 1.519 63.648 62.100 0.048 0.000 1.173 4 T CB -0.414 68.301 68.868 -0.256 0.000 0.864 4 T HN 0.242 nan 8.240 nan 0.000 0.425 5 I N 0.698 121.222 120.570 -0.077 0.000 2.286 5 I HA -0.081 4.087 4.170 -0.004 0.000 0.245 5 I C 2.569 178.345 176.117 -0.568 0.000 1.104 5 I CA 0.947 62.064 61.300 -0.305 0.000 1.397 5 I CB -0.110 37.512 38.000 -0.630 0.000 1.072 5 I HN 0.160 nan 8.210 nan 0.000 0.417 6 V N 1.158 120.854 119.914 -0.364 0.000 2.407 6 V HA -0.222 3.895 4.120 -0.004 0.000 0.248 6 V C 2.584 178.805 176.094 0.211 0.000 1.055 6 V CA 1.984 64.258 62.300 -0.043 0.000 1.049 6 V CB -1.593 30.335 31.823 0.175 0.000 0.662 6 V HN 0.633 nan 8.190 nan 0.000 0.455 7 G N 0.456 109.389 108.800 0.221 0.000 2.440 7 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.218 7 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.218 7 G C 1.793 176.925 174.900 0.386 0.000 1.154 7 G CA 1.803 47.125 45.100 0.370 0.000 0.767 7 G HN 0.586 nan 8.290 nan 0.000 0.552 8 T N -2.882 111.805 114.554 0.221 0.000 2.867 8 T HA -0.136 4.212 4.350 -0.004 0.000 0.268 8 T C 2.011 176.853 174.700 0.237 0.000 1.057 8 T CA 1.166 63.245 62.100 -0.034 0.000 1.136 8 T CB -0.311 68.585 68.868 0.046 0.000 0.874 8 T HN 0.319 nan 8.240 nan 0.000 0.466 9 W N 1.565 123.002 121.300 0.228 0.000 2.355 9 W HA 0.151 4.808 4.660 -0.005 0.000 0.309 9 W C 2.257 178.887 176.519 0.185 0.000 1.206 9 W CA -0.583 56.919 57.345 0.261 0.000 1.284 9 W CB -1.036 28.642 29.460 0.363 0.000 1.145 9 W HN 0.222 nan 8.180 nan 0.000 0.502 10 I N 0.575 121.405 120.570 0.435 0.000 2.179 10 I HA -0.277 3.891 4.170 -0.004 0.000 0.242 10 I C 2.272 178.517 176.117 0.213 0.000 1.088 10 I CA 1.507 62.981 61.300 0.290 0.000 1.357 10 I CB -1.681 36.520 38.000 0.334 0.000 1.051 10 I HN 0.053 nan 8.210 nan 0.000 0.409 11 K N 0.692 121.228 120.400 0.227 0.000 2.026 11 K HA -0.165 4.153 4.320 -0.004 0.000 0.208 11 K C 2.105 178.762 176.600 0.096 0.000 1.048 11 K CA 1.989 58.380 56.287 0.174 0.000 0.929 11 K CB -0.064 32.549 32.500 0.189 0.000 0.713 11 K HN 0.199 nan 8.250 nan 0.000 0.439 12 T N 1.974 116.585 114.554 0.095 0.000 2.759 12 T HA -0.121 4.227 4.350 -0.004 0.000 0.269 12 T C 1.763 176.472 174.700 0.014 0.000 1.042 12 T CA 1.277 63.421 62.100 0.074 0.000 1.140 12 T CB -0.117 68.859 68.868 0.180 0.000 0.864 12 T HN 0.176 nan 8.240 nan 0.000 0.455 13 L N 0.227 121.475 121.223 0.041 0.000 2.083 13 L HA -0.104 4.234 4.340 -0.004 0.000 0.209 13 L C 2.884 179.755 176.870 0.002 0.000 1.083 13 L CA 1.391 56.232 54.840 0.003 0.000 0.752 13 L CB -0.389 41.625 42.059 -0.075 0.000 0.899 13 L HN 0.183 nan 8.230 nan 0.000 0.433 14 R N -0.248 120.265 120.500 0.021 0.000 2.066 14 R HA -0.136 4.202 4.340 -0.004 0.000 0.232 14 R C 1.867 178.154 176.300 -0.022 0.000 1.131 14 R CA 1.437 57.550 56.100 0.022 0.000 0.955 14 R CB -0.363 29.971 30.300 0.056 0.000 0.851 14 R HN 0.328 nan 8.270 nan 0.000 0.432 15 D N 0.645 121.023 120.400 -0.036 0.000 2.182 15 D HA -0.132 4.506 4.640 -0.004 0.000 0.201 15 D C 1.847 178.056 176.300 -0.152 0.000 0.986 15 D CA 1.092 55.055 54.000 -0.062 0.000 0.847 15 D CB 0.038 40.815 40.800 -0.039 0.000 0.942 15 D HN 0.235 nan 8.370 nan 0.000 0.467 16 L N -1.564 119.476 121.223 -0.306 0.000 2.253 16 L HA 0.014 4.352 4.340 -0.004 0.000 0.205 16 L C 1.179 177.666 176.870 -0.638 0.000 1.078 16 L CA 0.635 55.102 54.840 -0.621 0.000 0.805 16 L CB 0.033 41.410 42.059 -1.138 0.000 0.963 16 L HN 0.044 nan 8.230 nan 0.000 0.459 17 Y N -0.635 119.636 120.300 -0.048 0.000 2.563 17 Y HA 0.484 5.034 4.550 -0.001 0.000 0.250 17 Y C 1.071 176.942 175.900 -0.048 0.000 1.126 17 Y CA -0.111 57.953 58.100 -0.059 0.000 1.231 17 Y CB 0.779 39.180 38.460 -0.098 0.000 1.288 17 Y HN 0.108 nan 8.280 nan 0.000 0.537 18 G N 1.162 109.995 108.800 0.054 0.000 2.758 18 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.686 18 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.686 18 G C 0.046 174.968 174.900 0.037 0.000 1.389 18 G CA -0.214 44.907 45.100 0.036 0.000 0.845 18 G HN 0.217 nan 8.290 nan 0.000 0.572 19 N N 0.067 118.784 118.700 0.029 0.000 2.331 19 N HA -0.055 4.682 4.740 -0.004 0.000 0.180 19 N C 1.552 177.074 175.510 0.021 0.000 1.019 19 N CA 1.444 54.512 53.050 0.029 0.000 0.881 19 N CB -0.079 38.426 38.487 0.030 0.000 0.972 19 N HN 0.570 nan 8.380 nan 0.000 0.435 20 D N 0.389 120.797 120.400 0.014 0.000 2.103 20 D HA -0.033 4.605 4.640 -0.004 0.000 0.199 20 D C 2.133 178.427 176.300 -0.010 0.000 0.978 20 D CA 0.462 54.464 54.000 0.004 0.000 0.829 20 D CB -0.227 40.574 40.800 0.002 0.000 0.981 20 D HN -0.062 nan 8.370 nan 0.000 0.464 21 V N 0.901 120.808 119.914 -0.013 0.000 2.282 21 V HA -0.232 3.885 4.120 -0.004 0.000 0.249 21 V C 2.630 178.687 176.094 -0.063 0.000 1.057 21 V CA 1.240 63.513 62.300 -0.045 0.000 1.032 21 V CB -0.499 31.299 31.823 -0.042 0.000 0.645 21 V HN 0.053 nan 8.190 nan 0.000 0.447 22 V N -0.155 119.738 119.914 -0.036 0.000 2.323 22 V HA -0.211 3.907 4.120 -0.004 0.000 0.244 22 V C 2.302 178.379 176.094 -0.028 0.000 1.041 22 V CA 2.063 64.336 62.300 -0.044 0.000 1.025 22 V CB -0.734 31.088 31.823 -0.001 0.000 0.656 22 V HN 0.517 nan 8.190 nan 0.000 0.451 23 D N 0.154 120.555 120.400 0.001 0.000 2.133 23 D HA -0.200 4.438 4.640 -0.004 0.000 0.195 23 D C 2.218 178.515 176.300 -0.005 0.000 0.997 23 D CA 1.607 55.617 54.000 0.016 0.000 0.840 23 D CB -0.164 40.650 40.800 0.023 0.000 0.947 23 D HN 0.582 nan 8.370 nan 0.000 0.452 24 E N 0.252 120.437 120.200 -0.025 0.000 2.072 24 E HA -0.081 4.267 4.350 -0.004 0.000 0.191 24 E C 2.249 178.810 176.600 -0.066 0.000 0.985 24 E CA 0.922 57.300 56.400 -0.037 0.000 0.801 24 E CB 0.030 29.705 29.700 -0.042 0.000 0.750 24 E HN 0.074 nan 8.360 nan 0.000 0.452 25 S N 1.085 116.726 115.700 -0.098 0.000 2.368 25 S HA -0.106 4.362 4.470 -0.004 0.000 0.225 25 S C 2.026 176.512 174.600 -0.190 0.000 1.030 25 S CA 0.791 58.902 58.200 -0.149 0.000 0.999 25 S CB -0.169 62.916 63.200 -0.192 0.000 0.844 25 S HN 0.191 nan 8.310 nan 0.000 0.459 26 L N 1.173 122.300 121.223 -0.161 0.000 2.056 26 L HA -0.081 4.257 4.340 -0.004 0.000 0.207 26 L C 2.613 179.423 176.870 -0.100 0.000 1.078 26 L CA 1.246 55.968 54.840 -0.195 0.000 0.749 26 L CB -0.536 41.539 42.059 0.027 0.000 0.901 26 L HN 0.294 nan 8.230 nan 0.000 0.433 27 K N 0.421 120.807 120.400 -0.023 0.000 2.097 27 K HA -0.186 4.132 4.320 -0.004 0.000 0.206 27 K C 2.289 178.878 176.600 -0.017 0.000 1.049 27 K CA 1.671 57.967 56.287 0.014 0.000 0.933 27 K CB 0.003 32.513 32.500 0.016 0.000 0.717 27 K HN 0.324 nan 8.250 nan 0.000 0.442 28 S N 0.022 115.685 115.700 -0.062 0.000 2.474 28 S HA -0.079 4.389 4.470 -0.004 0.000 0.235 28 S C 1.634 176.189 174.600 -0.075 0.000 0.997 28 S CA 1.032 59.194 58.200 -0.064 0.000 0.949 28 S CB -0.178 62.976 63.200 -0.077 0.000 0.766 28 S HN 0.224 nan 8.310 nan 0.000 0.517 29 V N -3.203 116.630 119.914 -0.134 0.000 3.578 29 V HA 0.710 4.828 4.120 -0.004 0.000 0.290 29 V C 1.325 177.434 176.094 0.025 0.000 1.376 29 V CA 0.032 62.256 62.300 -0.127 0.000 1.083 29 V CB -0.733 30.894 31.823 -0.327 0.000 0.911 29 V HN 0.752 nan 8.190 nan 0.000 0.433 30 G N -1.061 107.788 108.800 0.083 0.000 2.131 30 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.223 30 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.223 30 G C -0.441 174.682 174.900 0.372 0.000 0.990 30 G CA -0.044 45.172 45.100 0.193 0.000 0.671 30 G HN 0.486 nan 8.290 nan 0.000 0.521 31 W N 0.846 122.165 121.300 0.032 0.000 2.359 31 W HA 0.698 5.354 4.660 -0.005 0.000 0.344 31 W C 0.570 177.106 176.519 0.029 0.000 1.170 31 W CA -1.610 55.756 57.345 0.035 0.000 1.296 31 W CB 0.409 29.897 29.460 0.046 0.000 1.197 31 W HN -0.023 nan 8.180 nan 0.000 0.618 32 E N 2.006 122.353 120.200 0.245 0.000 2.360 32 E HA 0.049 4.397 4.350 -0.004 0.000 0.269 32 E C -1.429 175.285 176.600 0.190 0.000 1.022 32 E CA -1.535 54.960 56.400 0.157 0.000 0.887 32 E CB 0.340 30.093 29.700 0.088 0.000 0.990 32 E HN 0.031 nan 8.360 nan 0.000 0.426 33 P HA -0.128 nan 4.420 nan 0.000 0.222 33 P C 0.386 177.762 177.300 0.127 0.000 1.147 33 P CA 1.158 64.334 63.100 0.125 0.000 0.790 33 P CB 0.261 32.007 31.700 0.078 0.000 0.780 34 D N -1.866 118.597 120.400 0.105 0.000 2.463 34 D HA 0.008 4.646 4.640 -0.004 0.000 0.224 34 D C 0.364 176.712 176.300 0.080 0.000 1.174 34 D CA -0.545 53.506 54.000 0.086 0.000 0.829 34 D CB -0.639 40.195 40.800 0.056 0.000 0.993 34 D HN 0.018 nan 8.370 nan 0.000 0.497 35 R N 0.777 121.340 120.500 0.105 0.000 2.504 35 R HA 0.115 4.452 4.340 -0.004 0.000 0.291 35 R C -0.675 175.646 176.300 0.035 0.000 0.974 35 R CA -0.115 56.014 56.100 0.048 0.000 1.077 35 R CB 0.536 30.849 30.300 0.021 0.000 0.926 35 R HN -0.112 nan 8.270 nan 0.000 0.407 36 V N 7.921 127.832 119.914 -0.005 0.000 2.389 36 V HA 0.157 4.275 4.120 -0.004 0.000 0.264 36 V C 0.585 176.661 176.094 -0.032 0.000 1.049 36 V CA -0.177 62.118 62.300 -0.009 0.000 0.932 36 V CB 0.759 32.566 31.823 -0.026 0.000 1.011 36 V HN 0.652 nan 8.190 nan 0.000 0.475 37 I N 5.384 125.955 120.570 0.002 0.000 2.342 37 I HA 0.268 4.436 4.170 -0.004 0.000 0.291 37 I C 0.943 177.069 176.117 0.015 0.000 1.010 37 I CA -0.029 61.265 61.300 -0.010 0.000 1.308 37 I CB 1.603 39.628 38.000 0.042 0.000 1.400 37 I HN 0.675 nan 8.210 nan 0.000 0.488 38 T N 3.041 117.590 114.554 -0.008 0.000 2.922 38 T HA 0.324 4.672 4.350 -0.004 0.000 0.285 38 T C -1.918 172.807 174.700 0.042 0.000 1.005 38 T CA -1.869 60.236 62.100 0.009 0.000 1.061 38 T CB 1.639 70.500 68.868 -0.012 0.000 1.007 38 T HN 0.277 nan 8.240 nan 0.000 0.502 39 P HA 0.044 nan 4.420 nan 0.000 0.216 39 P C 1.027 178.348 177.300 0.035 0.000 1.150 39 P CA 0.961 64.123 63.100 0.103 0.000 0.837 39 P CB 0.028 31.825 31.700 0.161 0.000 0.786 40 L N -1.462 119.774 121.223 0.021 0.000 2.693 40 L HA 0.176 4.514 4.340 -0.004 0.000 0.235 40 L C 1.189 178.053 176.870 -0.009 0.000 1.127 40 L CA -0.365 54.476 54.840 0.002 0.000 0.914 40 L CB -0.427 41.637 42.059 0.008 0.000 1.193 40 L HN 0.071 nan 8.230 nan 0.000 0.502 41 E N -0.234 119.959 120.200 -0.013 0.000 2.392 41 E HA 0.121 4.469 4.350 -0.004 0.000 0.256 41 E C -0.887 175.699 176.600 -0.024 0.000 1.145 41 E CA -0.607 55.778 56.400 -0.025 0.000 0.929 41 E CB 0.792 30.466 29.700 -0.042 0.000 0.998 41 E HN -0.023 nan 8.360 nan 0.000 0.442 42 D N 1.308 121.695 120.400 -0.023 0.000 2.193 42 D HA 0.300 4.938 4.640 -0.004 0.000 0.244 42 D C -0.330 175.970 176.300 0.000 0.000 1.064 42 D CA -0.396 53.597 54.000 -0.011 0.000 0.845 42 D CB 1.226 42.021 40.800 -0.007 0.000 1.148 42 D HN 0.290 nan 8.370 nan 0.000 0.464 43 I N 1.506 122.096 120.570 0.033 0.000 2.404 43 I HA 0.105 4.272 4.170 -0.004 0.000 0.293 43 I C 0.361 176.560 176.117 0.136 0.000 0.992 43 I CA -0.781 60.577 61.300 0.096 0.000 1.149 43 I CB 1.400 39.501 38.000 0.168 0.000 1.315 43 I HN 0.263 nan 8.210 nan 0.000 0.446 44 D N 4.395 124.892 120.400 0.163 0.000 2.487 44 D HA -0.041 4.597 4.640 -0.004 0.000 0.243 44 D C 0.895 177.294 176.300 0.165 0.000 1.154 44 D CA 0.363 54.448 54.000 0.142 0.000 0.876 44 D CB 0.928 41.814 40.800 0.144 0.000 1.161 44 D HN 0.341 nan 8.370 nan 0.000 0.478 45 D N 2.626 123.094 120.400 0.115 0.000 2.149 45 D HA -0.172 4.466 4.640 -0.004 0.000 0.198 45 D C 1.200 177.568 176.300 0.112 0.000 0.990 45 D CA 1.092 55.160 54.000 0.113 0.000 0.839 45 D CB -0.089 40.744 40.800 0.055 0.000 0.948 45 D HN 0.629 nan 8.370 nan 0.000 0.460 46 D N 0.097 120.551 120.400 0.090 0.000 2.178 46 D HA -0.098 4.539 4.640 -0.004 0.000 0.202 46 D C 1.732 178.085 176.300 0.087 0.000 0.974 46 D CA 0.796 54.840 54.000 0.073 0.000 0.841 46 D CB 0.174 41.006 40.800 0.053 0.000 0.953 46 D HN 0.219 nan 8.370 nan 0.000 0.478 47 E N -0.456 119.820 120.200 0.127 0.000 2.077 47 E HA -0.134 4.214 4.350 -0.004 0.000 0.193 47 E C 2.271 178.910 176.600 0.065 0.000 0.989 47 E CA 0.804 57.268 56.400 0.107 0.000 0.800 47 E CB 0.125 29.982 29.700 0.261 0.000 0.746 47 E HN 0.193 nan 8.360 nan 0.000 0.452 48 V N 1.457 121.484 119.914 0.188 0.000 2.343 48 V HA -0.282 3.836 4.120 -0.004 0.000 0.247 48 V C 2.462 178.687 176.094 0.218 0.000 1.051 48 V CA 1.979 64.431 62.300 0.254 0.000 1.036 48 V CB -0.582 31.475 31.823 0.390 0.000 0.654 48 V HN 0.234 nan 8.190 nan 0.000 0.451 49 R N 0.140 120.727 120.500 0.144 0.000 2.081 49 R HA -0.184 4.154 4.340 -0.004 0.000 0.235 49 R C 2.527 178.889 176.300 0.104 0.000 1.131 49 R CA 1.799 57.972 56.100 0.122 0.000 0.960 49 R CB -0.160 30.184 30.300 0.073 0.000 0.856 49 R HN 0.392 nan 8.270 nan 0.000 0.436 50 R N 0.096 120.625 120.500 0.049 0.000 2.092 50 R HA -0.004 4.334 4.340 -0.004 0.000 0.231 50 R C 2.316 178.590 176.300 -0.043 0.000 1.119 50 R CA 1.426 57.524 56.100 -0.002 0.000 0.970 50 R CB -0.240 30.045 30.300 -0.026 0.000 0.864 50 R HN 0.286 nan 8.270 nan 0.000 0.440 51 I N -0.293 120.238 120.570 -0.065 0.000 2.163 51 I HA -0.300 3.868 4.170 -0.004 0.000 0.243 51 I C 1.629 177.670 176.117 -0.128 0.000 1.085 51 I CA 1.440 62.653 61.300 -0.144 0.000 1.347 51 I CB -0.217 37.665 38.000 -0.197 0.000 1.044 51 I HN 0.085 nan 8.210 nan 0.000 0.408 52 F N 0.805 120.631 119.950 -0.206 0.000 2.234 52 F HA -0.139 4.385 4.527 -0.005 0.000 0.299 52 F C 2.533 178.200 175.800 -0.222 0.000 1.087 52 F CA 1.208 59.032 58.000 -0.292 0.000 1.340 52 F CB -0.688 38.070 39.000 -0.402 0.000 1.031 52 F HN 0.000 nan 8.300 nan 0.000 0.500 53 A N -0.442 122.392 122.820 0.023 0.000 1.930 53 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 53 A C 2.343 179.876 177.584 -0.085 0.000 1.175 53 A CA 1.269 53.292 52.037 -0.023 0.000 0.627 53 A CB -0.355 18.644 19.000 -0.001 0.000 0.815 53 A HN 0.080 nan 8.150 nan 0.000 0.443 54 K N -0.203 120.129 120.400 -0.113 0.000 2.062 54 K HA -0.027 4.291 4.320 -0.004 0.000 0.205 54 K C 1.998 178.488 176.600 -0.184 0.000 1.051 54 K CA 1.265 57.472 56.287 -0.134 0.000 0.941 54 K CB -0.750 31.669 32.500 -0.136 0.000 0.719 54 K HN 0.351 nan 8.250 nan 0.000 0.440 55 V N 1.271 121.026 119.914 -0.265 0.000 2.332 55 V HA -0.242 3.876 4.120 -0.004 0.000 0.248 55 V C 2.598 178.484 176.094 -0.346 0.000 1.055 55 V CA 2.133 64.215 62.300 -0.362 0.000 1.038 55 V CB -0.612 30.877 31.823 -0.556 0.000 0.651 55 V HN 0.369 nan 8.190 nan 0.000 0.450 56 S N -0.570 114.968 115.700 -0.269 0.000 2.356 56 S HA -0.280 4.188 4.470 -0.004 0.000 0.223 56 S C 2.093 176.601 174.600 -0.153 0.000 1.032 56 S CA 2.064 60.143 58.200 -0.202 0.000 1.005 56 S CB -0.285 62.843 63.200 -0.119 0.000 0.867 56 S HN 0.710 nan 8.310 nan 0.000 0.449 57 E N 0.336 120.462 120.200 -0.124 0.000 2.058 57 E HA -0.166 4.181 4.350 -0.004 0.000 0.194 57 E C 1.750 178.289 176.600 -0.101 0.000 0.997 57 E CA 1.252 57.596 56.400 -0.094 0.000 0.801 57 E CB -0.055 29.598 29.700 -0.079 0.000 0.746 57 E HN 0.519 nan 8.360 nan 0.000 0.450 58 K N -0.691 119.633 120.400 -0.127 0.000 2.487 58 K HA -0.002 4.316 4.320 -0.004 0.000 0.192 58 K C 1.471 177.996 176.600 -0.125 0.000 1.027 58 K CA 1.187 57.406 56.287 -0.114 0.000 1.054 58 K CB 0.438 32.870 32.500 -0.114 0.000 0.824 58 K HN 0.211 nan 8.250 nan 0.000 0.510 59 T N -4.490 109.964 114.554 -0.166 0.000 3.004 59 T HA 0.190 4.537 4.350 -0.004 0.000 0.266 59 T C 1.386 176.016 174.700 -0.117 0.000 0.986 59 T CA 0.272 62.272 62.100 -0.167 0.000 0.902 59 T CB 0.732 69.409 68.868 -0.318 0.000 1.118 59 T HN 0.191 nan 8.240 nan 0.000 0.522 60 G N 1.997 110.736 108.800 -0.103 0.000 2.166 60 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.260 60 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.260 60 G C -0.063 174.797 174.900 -0.068 0.000 0.986 60 G CA 0.479 45.537 45.100 -0.070 0.000 0.683 60 G HN 0.671 nan 8.290 nan 0.000 0.527 61 K N 0.519 120.856 120.400 -0.105 0.000 2.172 61 K HA 0.248 4.566 4.320 -0.004 0.000 0.276 61 K C 0.493 177.053 176.600 -0.067 0.000 1.013 61 K CA -0.797 55.440 56.287 -0.084 0.000 0.913 61 K CB 0.673 33.099 32.500 -0.123 0.000 1.055 61 K HN 0.186 nan 8.250 nan 0.000 0.461 62 N N 1.975 120.662 118.700 -0.022 0.000 2.407 62 N HA -0.097 4.641 4.740 -0.004 0.000 0.250 62 N C 0.977 176.495 175.510 0.013 0.000 1.236 62 N CA 0.228 53.280 53.050 0.004 0.000 0.879 62 N CB 1.221 39.726 38.487 0.030 0.000 1.088 62 N HN 0.370 nan 8.380 nan 0.000 0.450 63 V N 4.223 124.157 119.914 0.033 0.000 2.407 63 V HA -0.232 3.886 4.120 -0.004 0.000 0.248 63 V C 1.687 177.887 176.094 0.176 0.000 1.055 63 V CA 1.758 64.097 62.300 0.065 0.000 1.049 63 V CB -0.495 31.393 31.823 0.108 0.000 0.662 63 V HN 0.644 nan 8.190 nan 0.000 0.455 64 N N 0.156 118.972 118.700 0.193 0.000 2.223 64 N HA -0.176 4.562 4.740 -0.004 0.000 0.185 64 N C 1.807 177.447 175.510 0.217 0.000 1.016 64 N CA 1.692 54.886 53.050 0.240 0.000 0.863 64 N CB -0.250 38.336 38.487 0.165 0.000 0.983 64 N HN 0.779 nan 8.380 nan 0.000 0.429 65 E N 0.492 120.778 120.200 0.143 0.000 2.158 65 E HA -0.011 4.337 4.350 -0.004 0.000 0.191 65 E C 1.857 178.544 176.600 0.146 0.000 0.982 65 E CA 0.334 56.809 56.400 0.125 0.000 0.823 65 E CB 0.028 29.775 29.700 0.078 0.000 0.766 65 E HN 0.265 nan 8.360 nan 0.000 0.468 66 I N -0.059 120.571 120.570 0.100 0.000 2.179 66 I HA -0.246 3.922 4.170 -0.004 0.000 0.242 66 I C 1.966 178.181 176.117 0.162 0.000 1.088 66 I CA 1.241 62.587 61.300 0.076 0.000 1.357 66 I CB -0.359 37.558 38.000 -0.139 0.000 1.051 66 I HN 0.289 nan 8.210 nan 0.000 0.409 67 W N 0.783 122.192 121.300 0.182 0.000 2.363 67 W HA -0.231 4.426 4.660 -0.005 0.000 0.296 67 W C 2.854 179.487 176.519 0.189 0.000 1.212 67 W CA 0.620 58.055 57.345 0.149 0.000 1.260 67 W CB -0.150 29.320 29.460 0.016 0.000 1.131 67 W HN 0.019 nan 8.180 nan 0.000 0.530 68 R N 1.142 121.867 120.500 0.375 0.000 2.073 68 R HA -0.160 4.178 4.340 -0.004 0.000 0.234 68 R C 1.710 178.141 176.300 0.217 0.000 1.134 68 R CA 2.111 58.360 56.100 0.249 0.000 0.952 68 R CB -0.709 29.693 30.300 0.169 0.000 0.850 68 R HN 0.207 nan 8.270 nan 0.000 0.433 69 E N -0.718 119.607 120.200 0.209 0.000 2.072 69 E HA -0.119 4.229 4.350 -0.004 0.000 0.191 69 E C 1.939 178.651 176.600 0.187 0.000 0.985 69 E CA 1.385 57.883 56.400 0.162 0.000 0.801 69 E CB -0.034 29.759 29.700 0.155 0.000 0.750 69 E HN 0.103 nan 8.360 nan 0.000 0.452 70 V N 1.143 121.219 119.914 0.271 0.000 2.343 70 V HA -0.222 3.896 4.120 -0.004 0.000 0.247 70 V C 2.370 178.763 176.094 0.499 0.000 1.051 70 V CA 2.026 64.530 62.300 0.340 0.000 1.036 70 V CB -1.068 30.949 31.823 0.324 0.000 0.654 70 V HN 0.424 nan 8.190 nan 0.000 0.451 71 G N -0.115 109.002 108.800 0.527 0.000 2.491 71 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.218 71 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.218 71 G C 1.731 176.788 174.900 0.261 0.000 1.180 71 G CA 1.015 46.302 45.100 0.311 0.000 0.774 71 G HN 0.444 nan 8.290 nan 0.000 0.562 72 R N -0.409 120.188 120.500 0.162 0.000 2.083 72 R HA -0.088 4.250 4.340 -0.004 0.000 0.237 72 R C 2.679 179.036 176.300 0.094 0.000 1.137 72 R CA 1.674 57.818 56.100 0.074 0.000 0.951 72 R CB -0.340 29.985 30.300 0.042 0.000 0.851 72 R HN 0.410 nan 8.270 nan 0.000 0.434 73 Q N 0.666 120.542 119.800 0.126 0.000 2.187 73 Q HA -0.101 4.237 4.340 -0.004 0.000 0.199 73 Q C 1.488 177.586 176.000 0.163 0.000 0.957 73 Q CA 1.467 57.332 55.803 0.103 0.000 0.857 73 Q CB -0.128 28.643 28.738 0.054 0.000 0.929 73 Q HN 0.147 nan 8.270 nan 0.000 0.453 74 N N -0.810 118.077 118.700 0.312 0.000 2.381 74 N HA -0.110 4.628 4.740 -0.004 0.000 0.182 74 N C 1.068 176.796 175.510 0.362 0.000 1.025 74 N CA 0.731 54.040 53.050 0.432 0.000 0.888 74 N CB -0.279 38.690 38.487 0.803 0.000 0.965 74 N HN 0.337 nan 8.380 nan 0.000 0.438 75 F N 1.163 121.099 119.950 -0.023 0.000 2.161 75 F HA -0.149 4.373 4.527 -0.008 0.000 0.300 75 F C 2.262 177.885 175.800 -0.295 0.000 1.089 75 F CA 1.361 59.076 58.000 -0.475 0.000 1.282 75 F CB -0.037 38.494 39.000 -0.783 0.000 1.010 75 F HN 0.009 nan 8.300 nan 0.000 0.485 76 K N -0.492 119.942 120.400 0.056 0.000 2.001 76 K HA -0.150 4.168 4.320 -0.004 0.000 0.208 76 K C 1.972 178.493 176.600 -0.132 0.000 1.048 76 K CA 2.038 58.324 56.287 -0.003 0.000 0.932 76 K CB -0.503 32.026 32.500 0.049 0.000 0.715 76 K HN 0.154 nan 8.250 nan 0.000 0.437 77 T N 0.686 115.162 114.554 -0.129 0.000 2.665 77 T HA -0.186 4.162 4.350 -0.004 0.000 0.268 77 T C 1.482 175.866 174.700 -0.528 0.000 1.035 77 T CA 1.723 63.605 62.100 -0.364 0.000 1.151 77 T CB -0.426 68.240 68.868 -0.336 0.000 0.862 77 T HN 0.264 nan 8.240 nan 0.000 0.438 78 F N 2.107 121.843 119.950 -0.357 0.000 2.146 78 F HA -0.138 4.388 4.527 -0.003 0.000 0.298 78 F C 2.727 178.317 175.800 -0.350 0.000 1.096 78 F CA 1.542 59.437 58.000 -0.174 0.000 1.275 78 F CB -0.315 38.726 39.000 0.067 0.000 1.008 78 F HN 0.201 nan 8.300 nan 0.000 0.480 79 S N -0.591 114.696 115.700 -0.689 0.000 2.399 79 S HA -0.194 4.274 4.470 -0.004 0.000 0.231 79 S C 1.738 176.077 174.600 -0.435 0.000 1.022 79 S CA 1.356 58.813 58.200 -1.237 0.000 0.983 79 S CB -0.701 61.457 63.200 -1.737 0.000 0.803 79 S HN 0.582 nan 8.310 nan 0.000 0.480 80 E N -0.089 119.967 120.200 -0.240 0.000 2.107 80 E HA -0.062 4.285 4.350 -0.004 0.000 0.191 80 E C 1.522 178.175 176.600 0.089 0.000 0.982 80 E CA 1.072 57.464 56.400 -0.013 0.000 0.809 80 E CB -0.133 29.602 29.700 0.058 0.000 0.756 80 E HN 0.668 nan 8.360 nan 0.000 0.459 81 W N -0.356 120.704 121.300 -0.399 0.000 2.576 81 W HA 0.108 4.759 4.660 -0.015 0.000 0.270 81 W C 0.485 176.379 176.519 -1.043 0.000 1.255 81 W CA 0.122 57.011 57.345 -0.759 0.000 1.314 81 W CB -0.113 28.715 29.460 -1.054 0.000 1.101 81 W HN -0.080 nan 8.180 nan 0.000 0.595 82 F N 1.059 121.027 119.950 0.029 0.000 2.542 82 F HA 0.296 4.825 4.527 0.003 0.000 0.323 82 F C -1.490 174.540 175.800 0.383 0.000 1.411 82 F CA -1.900 56.186 58.000 0.143 0.000 1.124 82 F CB 0.389 39.398 39.000 0.014 0.000 1.331 82 F HN -0.295 nan 8.300 nan 0.000 0.560 83 P HA -0.157 nan 4.420 nan 0.000 0.222 83 P C 1.553 179.090 177.300 0.396 0.000 1.147 83 P CA 1.294 64.611 63.100 0.361 0.000 0.790 83 P CB 0.080 31.893 31.700 0.188 0.000 0.780 84 S N -1.092 114.775 115.700 0.278 0.000 2.420 84 S HA -0.206 4.262 4.470 -0.004 0.000 0.237 84 S C 1.736 176.334 174.600 -0.003 0.000 1.023 84 S CA 1.140 59.375 58.200 0.058 0.000 0.991 84 S CB -1.675 61.452 63.200 -0.122 0.000 0.792 84 S HN 0.206 nan 8.310 nan 0.000 0.488 85 Y N -0.092 120.368 120.300 0.267 0.000 2.482 85 Y HA 0.388 4.935 4.550 -0.005 0.000 0.270 85 Y C 0.547 176.384 175.900 -0.104 0.000 1.152 85 Y CA -0.263 57.851 58.100 0.022 0.000 1.292 85 Y CB 0.068 38.429 38.460 -0.165 0.000 1.070 85 Y HN 0.259 nan 8.280 nan 0.000 0.528 86 F N -1.577 118.592 119.950 0.365 0.000 2.881 86 F HA 0.462 4.988 4.527 -0.001 0.000 0.343 86 F C 1.072 177.009 175.800 0.229 0.000 1.233 86 F CA -0.289 57.839 58.000 0.214 0.000 1.262 86 F CB 0.334 39.250 39.000 -0.139 0.000 0.980 86 F HN -0.047 nan 8.300 nan 0.000 0.506 87 A N -0.125 122.899 122.820 0.341 0.000 2.390 87 A HA 0.493 4.810 4.320 -0.004 0.000 0.232 87 A C 1.498 179.220 177.584 0.231 0.000 1.233 87 A CA 0.198 52.382 52.037 0.244 0.000 0.907 87 A CB -0.505 18.603 19.000 0.179 0.000 0.967 87 A HN 0.358 nan 8.150 nan 0.000 0.512 88 G N -0.708 108.290 108.800 0.331 0.000 2.699 88 G HA2 0.240 4.198 3.960 -0.004 0.000 0.246 88 G HA3 0.240 4.198 3.960 -0.004 0.000 0.246 88 G C 0.723 175.847 174.900 0.374 0.000 1.219 88 G CA 0.022 45.332 45.100 0.350 0.000 0.866 88 G HN 0.413 nan 8.290 nan 0.000 0.572 89 R N -0.575 120.098 120.500 0.288 0.000 2.105 89 R HA 0.101 4.439 4.340 -0.004 0.000 0.214 89 R C 0.367 176.840 176.300 0.288 0.000 1.091 89 R CA 0.346 56.584 56.100 0.230 0.000 1.007 89 R CB 0.140 30.514 30.300 0.124 0.000 0.912 89 R HN 0.452 nan 8.270 nan 0.000 0.450 90 R N 0.978 121.601 120.500 0.205 0.000 2.338 90 R HA 0.137 4.475 4.340 -0.004 0.000 0.317 90 R C 0.619 176.813 176.300 -0.176 0.000 0.968 90 R CA -0.379 55.748 56.100 0.046 0.000 0.849 90 R CB 1.531 31.804 30.300 -0.046 0.000 1.128 90 R HN 0.030 nan 8.270 nan 0.000 0.448 91 L N 3.745 124.722 121.223 -0.411 0.000 2.051 91 L HA -0.199 4.139 4.340 -0.004 0.000 0.214 91 L C 1.728 178.485 176.870 -0.189 0.000 1.076 91 L CA 1.898 56.295 54.840 -0.738 0.000 0.758 91 L CB -0.402 41.502 42.059 -0.259 0.000 0.890 91 L HN 0.625 nan 8.230 nan 0.000 0.433 92 V N -0.199 119.649 119.914 -0.111 0.000 2.407 92 V HA -0.285 3.833 4.120 -0.004 0.000 0.248 92 V C 2.425 178.512 176.094 -0.011 0.000 1.055 92 V CA 2.187 64.439 62.300 -0.079 0.000 1.049 92 V CB -0.525 30.974 31.823 -0.540 0.000 0.662 92 V HN 0.742 nan 8.190 nan 0.000 0.455 93 N N -0.504 118.181 118.700 -0.026 0.000 2.216 93 N HA -0.150 4.588 4.740 -0.004 0.000 0.183 93 N C 1.657 177.220 175.510 0.089 0.000 1.017 93 N CA 1.773 54.847 53.050 0.041 0.000 0.861 93 N CB -0.455 38.062 38.487 0.050 0.000 0.986 93 N HN 0.560 nan 8.380 nan 0.000 0.428 94 F N 1.250 121.167 119.950 -0.056 0.000 2.065 94 F HA -0.150 4.379 4.527 0.002 0.000 0.298 94 F C 1.866 177.674 175.800 0.012 0.000 1.112 94 F CA 1.496 59.493 58.000 -0.006 0.000 1.212 94 F CB -0.513 38.425 39.000 -0.102 0.000 0.975 94 F HN 0.051 nan 8.300 nan 0.000 0.476 95 L N -0.467 120.771 121.223 0.026 0.000 2.042 95 L HA -0.278 4.060 4.340 -0.004 0.000 0.210 95 L C 2.579 179.419 176.870 -0.051 0.000 1.076 95 L CA 1.746 56.571 54.840 -0.027 0.000 0.749 95 L CB -0.664 41.471 42.059 0.126 0.000 0.893 95 L HN 0.257 nan 8.230 nan 0.000 0.432 96 M N -1.307 118.298 119.600 0.008 0.000 2.296 96 M HA -0.179 4.299 4.480 -0.004 0.000 0.265 96 M C 2.110 178.388 176.300 -0.037 0.000 1.064 96 M CA 1.592 56.901 55.300 0.015 0.000 1.109 96 M CB -0.098 32.540 32.600 0.063 0.000 1.396 96 M HN 0.256 nan 8.290 nan 0.000 0.430 97 M N -1.090 118.460 119.600 -0.082 0.000 2.558 97 M HA -0.043 4.435 4.480 -0.004 0.000 0.255 97 M C 1.721 177.923 176.300 -0.163 0.000 1.113 97 M CA 0.454 55.699 55.300 -0.092 0.000 1.097 97 M CB -0.026 32.538 32.600 -0.060 0.000 1.426 97 M HN 0.255 nan 8.290 nan 0.000 0.488 98 M N 0.226 119.671 119.600 -0.259 0.000 2.159 98 M HA -0.187 4.291 4.480 -0.004 0.000 0.263 98 M C 1.510 177.655 176.300 -0.258 0.000 1.063 98 M CA 1.717 56.807 55.300 -0.349 0.000 1.110 98 M CB -1.177 31.176 32.600 -0.412 0.000 1.374 98 M HN 0.221 nan 8.290 nan 0.000 0.411 99 D N 0.201 120.515 120.400 -0.143 0.000 2.149 99 D HA -0.217 4.421 4.640 -0.004 0.000 0.198 99 D C 1.913 178.195 176.300 -0.030 0.000 0.990 99 D CA 1.416 55.373 54.000 -0.071 0.000 0.839 99 D CB 0.141 40.917 40.800 -0.040 0.000 0.948 99 D HN 0.253 nan 8.370 nan 0.000 0.460 100 E N -0.402 119.777 120.200 -0.035 0.000 2.107 100 E HA -0.069 4.279 4.350 -0.004 0.000 0.191 100 E C 2.066 178.677 176.600 0.018 0.000 0.982 100 E CA 0.646 57.044 56.400 -0.003 0.000 0.809 100 E CB -0.328 29.371 29.700 -0.001 0.000 0.756 100 E HN 0.174 nan 8.360 nan 0.000 0.459 101 V N 0.739 120.650 119.914 -0.006 0.000 2.255 101 V HA -0.318 3.800 4.120 -0.004 0.000 0.247 101 V C 2.212 178.351 176.094 0.076 0.000 1.051 101 V CA 2.413 64.730 62.300 0.028 0.000 1.018 101 V CB -0.723 31.070 31.823 -0.050 0.000 0.641 101 V HN 0.465 nan 8.190 nan 0.000 0.445 102 H N -1.430 117.597 119.070 -0.071 0.000 2.353 102 H HA -0.161 4.393 4.556 -0.004 0.000 0.300 102 H C 2.237 177.538 175.328 -0.046 0.000 1.090 102 H CA 1.312 57.317 56.048 -0.071 0.000 1.327 102 H CB 0.072 29.796 29.762 -0.063 0.000 1.383 102 H HN 0.213 nan 8.280 nan 0.000 0.508 103 L N 1.065 122.346 121.223 0.097 0.000 2.042 103 L HA -0.199 4.139 4.340 -0.004 0.000 0.210 103 L C 2.492 179.380 176.870 0.031 0.000 1.076 103 L CA 1.549 56.413 54.840 0.041 0.000 0.749 103 L CB -0.769 41.305 42.059 0.026 0.000 0.893 103 L HN 0.242 nan 8.230 nan 0.000 0.432 104 Q N -0.823 119.004 119.800 0.045 0.000 2.084 104 Q HA -0.161 4.177 4.340 -0.004 0.000 0.202 104 Q C 2.189 178.212 176.000 0.038 0.000 0.978 104 Q CA 1.643 57.475 55.803 0.048 0.000 0.844 104 Q CB -0.229 28.554 28.738 0.074 0.000 0.898 104 Q HN 0.544 nan 8.270 nan 0.000 0.426 105 L N -0.733 120.507 121.223 0.029 0.000 2.083 105 L HA -0.166 4.172 4.340 -0.004 0.000 0.209 105 L C 2.298 179.154 176.870 -0.024 0.000 1.083 105 L CA 1.582 56.419 54.840 -0.005 0.000 0.752 105 L CB -0.774 41.256 42.059 -0.048 0.000 0.899 105 L HN 0.215 nan 8.230 nan 0.000 0.433 106 T N -0.790 113.748 114.554 -0.027 0.000 2.788 106 T HA -0.200 4.148 4.350 -0.004 0.000 0.268 106 T C 1.986 176.677 174.700 -0.015 0.000 1.044 106 T CA 1.347 63.428 62.100 -0.031 0.000 1.139 106 T CB -0.054 68.798 68.868 -0.027 0.000 0.867 106 T HN 0.114 nan 8.240 nan 0.000 0.454 107 K N 0.220 120.618 120.400 -0.002 0.000 2.062 107 K HA 0.151 4.469 4.320 -0.004 0.000 0.205 107 K C 1.919 178.522 176.600 0.005 0.000 1.051 107 K CA 1.016 57.305 56.287 0.003 0.000 0.941 107 K CB 0.066 32.572 32.500 0.011 0.000 0.719 107 K HN 0.175 nan 8.250 nan 0.000 0.440 108 M N -0.379 119.227 119.600 0.010 0.000 2.421 108 M HA 0.255 4.733 4.480 -0.004 0.000 0.258 108 M C -0.087 176.219 176.300 0.010 0.000 1.122 108 M CA 0.354 55.663 55.300 0.015 0.000 1.078 108 M CB 0.579 33.196 32.600 0.030 0.000 1.380 108 M HN -0.087 nan 8.290 nan 0.000 0.499 109 I N 1.579 122.150 120.570 0.001 0.000 2.355 109 I HA 0.214 4.382 4.170 -0.004 0.000 0.288 109 I C 0.272 176.380 176.117 -0.016 0.000 0.999 109 I CA -0.807 60.489 61.300 -0.007 0.000 1.163 109 I CB 1.488 39.479 38.000 -0.014 0.000 1.316 109 I HN 0.005 nan 8.210 nan 0.000 0.454 110 K N 4.948 125.341 120.400 -0.012 0.000 2.491 110 K HA 0.155 4.473 4.320 -0.004 0.000 0.279 110 K C 1.103 177.690 176.600 -0.022 0.000 1.026 110 K CA 1.327 57.605 56.287 -0.014 0.000 1.070 110 K CB 0.218 32.712 32.500 -0.010 0.000 0.887 110 K HN 0.861 nan 8.250 nan 0.000 0.481 111 G N 1.932 110.717 108.800 -0.025 0.000 2.179 111 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.260 111 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.260 111 G C 0.068 174.941 174.900 -0.045 0.000 0.977 111 G CA 0.151 45.233 45.100 -0.030 0.000 0.641 111 G HN 0.941 nan 8.290 nan 0.000 0.533 112 A N 0.631 123.419 122.820 -0.052 0.000 2.289 112 A HA 0.780 5.098 4.320 -0.004 0.000 0.298 112 A C 0.774 178.307 177.584 -0.084 0.000 1.208 112 A CA 0.868 52.858 52.037 -0.078 0.000 0.845 112 A CB 0.624 19.573 19.000 -0.085 0.000 1.125 112 A HN 1.597 nan 8.150 nan 0.000 0.517 113 T N 0.936 115.426 114.554 -0.105 0.000 3.658 113 T HA 0.496 4.844 4.350 -0.004 0.000 0.245 113 T C -2.626 171.985 174.700 -0.148 0.000 1.292 113 T CA -1.165 60.874 62.100 -0.102 0.000 1.598 113 T CB -0.046 68.778 68.868 -0.073 0.000 0.861 113 T HN 0.430 nan 8.240 nan 0.000 0.663 114 P HA 0.350 nan 4.420 nan 0.000 0.271 114 P C -2.439 174.720 177.300 -0.235 0.000 1.233 114 P CA -1.156 61.699 63.100 -0.410 0.000 0.789 114 P CB -0.061 31.079 31.700 -0.934 0.000 0.951 115 P HA 0.191 nan 4.420 nan 0.000 0.276 115 P C -0.322 177.011 177.300 0.054 0.000 1.252 115 P CA -0.364 62.695 63.100 -0.068 0.000 0.802 115 P CB 0.656 32.283 31.700 -0.122 0.000 1.035 116 R N 1.248 121.711 120.500 -0.062 0.000 2.594 116 R HA 0.300 4.638 4.340 -0.004 0.000 0.272 116 R C 0.212 176.493 176.300 -0.032 0.000 1.074 116 R CA -0.118 55.957 56.100 -0.043 0.000 1.105 116 R CB -0.446 29.785 30.300 -0.116 0.000 1.008 116 R HN 0.549 nan 8.270 nan 0.000 0.472 117 L N 3.539 124.762 121.223 -0.001 0.000 2.980 117 L HA 0.383 4.721 4.340 -0.004 0.000 0.314 117 L C -0.032 176.846 176.870 0.013 0.000 1.303 117 L CA -0.247 54.610 54.840 0.028 0.000 0.785 117 L CB 0.392 42.471 42.059 0.034 0.000 1.190 117 L HN 0.443 nan 8.230 nan 0.000 0.567 118 I N 1.705 122.268 120.570 -0.011 0.000 2.662 118 I HA 0.087 4.255 4.170 -0.004 0.000 0.285 118 I C 0.912 177.039 176.117 0.016 0.000 1.161 118 I CA 0.443 61.736 61.300 -0.012 0.000 1.415 118 I CB 0.756 38.735 38.000 -0.035 0.000 1.385 118 I HN 0.349 nan 8.210 nan 0.000 0.552 119 A N 7.529 130.361 122.820 0.020 0.000 2.340 119 A HA 0.769 5.086 4.320 -0.004 0.000 0.331 119 A C -0.438 177.157 177.584 0.018 0.000 1.140 119 A CA -0.659 51.404 52.037 0.043 0.000 0.801 119 A CB 1.409 20.450 19.000 0.067 0.000 1.234 119 A HN 0.732 nan 8.150 nan 0.000 0.469 120 K N 2.138 122.550 120.400 0.019 0.000 2.581 120 K HA 0.523 4.841 4.320 -0.004 0.000 0.249 120 K C -3.170 173.395 176.600 -0.059 0.000 0.966 120 K CA -1.617 54.650 56.287 -0.032 0.000 0.811 120 K CB 2.190 34.673 32.500 -0.028 0.000 1.223 120 K HN 0.352 nan 8.250 nan 0.000 0.438 121 P HA -0.033 nan 4.420 nan 0.000 0.267 121 P C 0.165 177.337 177.300 -0.214 0.000 1.205 121 P CA -0.423 62.439 63.100 -0.396 0.000 0.765 121 P CB 0.997 32.059 31.700 -1.065 0.000 0.828 122 V N 0.224 120.093 119.914 -0.075 0.000 3.548 122 V HA 0.743 4.861 4.120 -0.004 0.000 0.279 122 V C 0.280 176.390 176.094 0.027 0.000 1.446 122 V CA 0.425 62.716 62.300 -0.015 0.000 1.023 122 V CB -0.208 31.632 31.823 0.027 0.000 0.820 122 V HN 0.555 nan 8.190 nan 0.000 0.438 123 A N -0.139 122.711 122.820 0.049 0.000 2.586 123 A HA 0.610 4.928 4.320 -0.004 0.000 0.290 123 A C 0.268 177.927 177.584 0.125 0.000 1.086 123 A CA -0.179 51.910 52.037 0.086 0.000 0.665 123 A CB 0.935 20.005 19.000 0.117 0.000 1.279 123 A HN -0.015 nan 8.150 nan 0.000 0.423 124 K N 0.136 120.581 120.400 0.075 0.000 2.360 124 K HA -0.113 4.205 4.320 -0.004 0.000 0.201 124 K C 0.043 176.709 176.600 0.110 0.000 1.046 124 K CA 1.718 58.052 56.287 0.079 0.000 0.945 124 K CB 0.035 32.552 32.500 0.029 0.000 0.750 124 K HN 0.718 nan 8.250 nan 0.000 0.464 125 D N -1.112 119.370 120.400 0.137 0.000 2.571 125 D HA 0.206 4.844 4.640 -0.004 0.000 0.239 125 D C -0.399 176.075 176.300 0.289 0.000 1.267 125 D CA -0.357 53.723 54.000 0.132 0.000 0.823 125 D CB 0.466 41.333 40.800 0.112 0.000 1.056 125 D HN 0.012 nan 8.370 nan 0.000 0.494 126 A N 0.494 123.514 122.820 0.334 0.000 2.574 126 A HA 0.687 5.005 4.320 -0.004 0.000 0.297 126 A C -1.007 176.810 177.584 0.389 0.000 1.062 126 A CA -1.012 51.239 52.037 0.355 0.000 0.686 126 A CB 1.250 20.367 19.000 0.196 0.000 1.285 126 A HN 0.306 nan 8.150 nan 0.000 0.403 127 I N -1.699 119.085 120.570 0.357 0.000 2.785 127 I HA 0.710 4.878 4.170 -0.004 0.000 0.302 127 I C -0.382 175.827 176.117 0.152 0.000 1.069 127 I CA -0.684 60.770 61.300 0.256 0.000 1.045 127 I CB 2.152 40.340 38.000 0.315 0.000 1.236 127 I HN 0.599 nan 8.210 nan 0.000 0.429 128 E N 4.439 124.699 120.200 0.101 0.000 2.174 128 E HA 0.460 4.808 4.350 -0.004 0.000 0.282 128 E C -1.153 175.505 176.600 0.097 0.000 0.992 128 E CA -0.685 55.765 56.400 0.084 0.000 0.803 128 E CB 2.144 31.876 29.700 0.053 0.000 1.090 128 E HN 0.554 nan 8.360 nan 0.000 0.396 129 M N 3.164 122.842 119.600 0.130 0.000 2.243 129 M HA 0.254 4.732 4.480 -0.004 0.000 0.324 129 M C -1.093 175.311 176.300 0.174 0.000 1.031 129 M CA -0.463 54.936 55.300 0.165 0.000 0.949 129 M CB 1.421 34.165 32.600 0.240 0.000 1.615 129 M HN 0.386 nan 8.290 nan 0.000 0.430 130 E N 4.038 124.296 120.200 0.096 0.000 2.114 130 E HA 0.160 4.508 4.350 -0.004 0.000 0.266 130 E C -1.944 174.636 176.600 -0.033 0.000 0.896 130 E CA -0.589 55.833 56.400 0.037 0.000 0.750 130 E CB 1.121 30.818 29.700 -0.005 0.000 1.121 130 E HN 0.689 nan 8.360 nan 0.000 0.413 131 Y N 4.789 124.887 120.300 -0.337 0.000 2.436 131 Y HA 0.328 4.876 4.550 -0.004 0.000 0.336 131 Y C -1.291 174.472 175.900 -0.228 0.000 1.049 131 Y CA -0.141 57.654 58.100 -0.510 0.000 1.294 131 Y CB 0.602 38.308 38.460 -1.257 0.000 1.179 131 Y HN 0.183 nan 8.280 nan 0.000 0.520 132 V N 6.241 125.795 119.914 -0.600 0.000 2.525 132 V HA 0.519 4.637 4.120 -0.004 0.000 0.299 132 V C -0.669 175.118 176.094 -0.512 0.000 1.034 132 V CA -0.616 61.402 62.300 -0.469 0.000 0.863 132 V CB 1.359 32.992 31.823 -0.316 0.000 0.999 132 V HN 0.793 nan 8.190 nan 0.000 0.423 133 S N 2.922 118.377 115.700 -0.407 0.000 2.556 133 S HA 0.514 4.982 4.470 -0.004 0.000 0.271 133 S C 0.264 174.825 174.600 -0.065 0.000 1.135 133 S CA -0.685 57.342 58.200 -0.289 0.000 0.858 133 S CB 2.187 65.036 63.200 -0.585 0.000 1.114 133 S HN 0.615 nan 8.310 nan 0.000 0.468 134 K N 1.347 121.677 120.400 -0.117 0.000 2.365 134 K HA 0.190 4.508 4.320 -0.004 0.000 0.197 134 K C 0.798 177.288 176.600 -0.182 0.000 1.042 134 K CA 0.436 56.574 56.287 -0.247 0.000 0.987 134 K CB 0.026 32.359 32.500 -0.279 0.000 0.779 134 K HN 0.508 nan 8.250 nan 0.000 0.484 135 R N 0.548 120.962 120.500 -0.143 0.000 2.519 135 R HA 0.260 4.598 4.340 -0.004 0.000 0.244 135 R C 0.324 176.534 176.300 -0.150 0.000 1.241 135 R CA -0.350 55.671 56.100 -0.132 0.000 1.120 135 R CB 0.469 30.708 30.300 -0.101 0.000 1.333 135 R HN -0.216 nan 8.270 nan 0.000 0.587 136 K N 1.315 121.591 120.400 -0.206 0.000 2.764 136 K HA 0.234 4.552 4.320 -0.004 0.000 0.239 136 K C -1.087 175.247 176.600 -0.444 0.000 1.048 136 K CA -0.037 56.027 56.287 -0.371 0.000 1.057 136 K CB 0.714 32.967 32.500 -0.412 0.000 1.251 136 K HN 0.498 nan 8.250 nan 0.000 0.524 137 M N 4.487 123.868 119.600 -0.366 0.000 3.074 137 M HA 0.182 4.659 4.480 -0.004 0.000 0.252 137 M C -0.046 176.036 176.300 -0.362 0.000 1.181 137 M CA -0.458 54.564 55.300 -0.463 0.000 0.771 137 M CB 0.403 32.732 32.600 -0.452 0.000 1.375 137 M HN 0.518 nan 8.290 nan 0.000 0.512 138 Y N 0.660 120.829 120.300 -0.219 0.000 2.114 138 Y HA -0.290 4.258 4.550 -0.004 0.000 0.282 138 Y C 2.103 177.979 175.900 -0.039 0.000 1.165 138 Y CA 0.925 58.931 58.100 -0.158 0.000 1.148 138 Y CB 0.007 38.445 38.460 -0.037 0.000 0.972 138 Y HN 0.487 nan 8.280 nan 0.000 0.504 139 D N -1.071 119.419 120.400 0.150 0.000 2.149 139 D HA -0.179 4.458 4.640 -0.004 0.000 0.201 139 D C 1.763 178.175 176.300 0.186 0.000 0.972 139 D CA 1.073 55.173 54.000 0.167 0.000 0.835 139 D CB -0.412 40.514 40.800 0.210 0.000 0.966 139 D HN 0.360 nan 8.370 nan 0.000 0.476 140 Y N 1.254 121.561 120.300 0.011 0.000 2.145 140 Y HA -0.267 4.280 4.550 -0.005 0.000 0.286 140 Y C 2.157 178.126 175.900 0.116 0.000 1.145 140 Y CA 1.212 59.353 58.100 0.069 0.000 1.148 140 Y CB -0.664 37.682 38.460 -0.189 0.000 0.981 140 Y HN -0.119 nan 8.280 nan 0.000 0.507 141 F N 0.365 120.212 119.950 -0.171 0.000 2.065 141 F HA -0.301 4.224 4.527 -0.002 0.000 0.298 141 F C 1.947 177.694 175.800 -0.088 0.000 1.112 141 F CA 2.078 59.946 58.000 -0.220 0.000 1.212 141 F CB -0.845 37.873 39.000 -0.469 0.000 0.975 141 F HN 0.080 nan 8.300 nan 0.000 0.476 142 L N 0.023 121.126 121.223 -0.200 0.000 2.012 142 L HA -0.164 4.174 4.340 -0.004 0.000 0.210 142 L C 2.865 179.620 176.870 -0.190 0.000 1.073 142 L CA 1.497 56.185 54.840 -0.253 0.000 0.748 142 L CB -1.694 40.337 42.059 -0.047 0.000 0.891 142 L HN 0.370 nan 8.230 nan 0.000 0.431 143 G N -0.830 107.926 108.800 -0.073 0.000 2.422 143 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.218 143 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.218 143 G C 1.538 176.415 174.900 -0.037 0.000 1.146 143 G CA 0.460 45.547 45.100 -0.022 0.000 0.769 143 G HN 0.256 nan 8.290 nan 0.000 0.547 144 F N 0.854 120.643 119.950 -0.267 0.000 2.146 144 F HA -0.004 4.522 4.527 -0.002 0.000 0.298 144 F C 2.531 178.275 175.800 -0.094 0.000 1.096 144 F CA 0.701 58.610 58.000 -0.152 0.000 1.275 144 F CB 0.140 38.966 39.000 -0.290 0.000 1.008 144 F HN -0.020 nan 8.300 nan 0.000 0.480 145 I N 0.527 121.015 120.570 -0.136 0.000 2.163 145 I HA -0.295 3.873 4.170 -0.004 0.000 0.243 145 I C 2.147 178.107 176.117 -0.262 0.000 1.085 145 I CA 1.683 62.847 61.300 -0.225 0.000 1.347 145 I CB -1.406 36.367 38.000 -0.379 0.000 1.044 145 I HN 0.286 nan 8.210 nan 0.000 0.408 146 E N 0.553 120.616 120.200 -0.228 0.000 2.110 146 E HA -0.146 4.202 4.350 -0.004 0.000 0.193 146 E C 2.295 178.751 176.600 -0.241 0.000 0.988 146 E CA 1.124 57.405 56.400 -0.198 0.000 0.804 146 E CB -0.363 29.259 29.700 -0.131 0.000 0.745 146 E HN 0.580 nan 8.360 nan 0.000 0.458 147 G N 1.151 109.778 108.800 -0.289 0.000 2.422 147 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.218 147 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.218 147 G C 1.690 176.094 174.900 -0.826 0.000 1.140 147 G CA 1.013 45.894 45.100 -0.364 0.000 0.775 147 G HN 0.379 nan 8.290 nan 0.000 0.545 148 S N 0.588 115.559 115.700 -1.214 0.000 2.399 148 S HA -0.145 4.322 4.470 -0.004 0.000 0.231 148 S C 2.423 176.774 174.600 -0.414 0.000 1.022 148 S CA 1.816 59.139 58.200 -1.462 0.000 0.983 148 S CB -0.514 62.249 63.200 -0.729 0.000 0.803 148 S HN 0.350 nan 8.310 nan 0.000 0.480 149 S N 2.073 117.601 115.700 -0.287 0.000 2.356 149 S HA -0.116 4.352 4.470 -0.004 0.000 0.223 149 S C 1.886 176.449 174.600 -0.062 0.000 1.032 149 S CA 1.181 59.307 58.200 -0.123 0.000 1.005 149 S CB -0.461 62.648 63.200 -0.151 0.000 0.867 149 S HN 0.522 nan 8.310 nan 0.000 0.449 150 K N 0.501 120.838 120.400 -0.105 0.000 2.209 150 K HA -0.000 4.318 4.320 -0.004 0.000 0.204 150 K C 1.708 178.298 176.600 -0.017 0.000 1.048 150 K CA 0.943 57.197 56.287 -0.055 0.000 0.940 150 K CB -0.874 31.595 32.500 -0.052 0.000 0.729 150 K HN 0.615 nan 8.250 nan 0.000 0.451 151 F N 0.088 119.935 119.950 -0.171 0.000 2.179 151 F HA 0.015 4.538 4.527 -0.007 0.000 0.292 151 F C 1.665 177.352 175.800 -0.188 0.000 1.089 151 F CA 0.847 58.753 58.000 -0.156 0.000 1.295 151 F CB -0.106 38.825 39.000 -0.115 0.000 1.041 151 F HN -0.167 nan 8.300 nan 0.000 0.487 152 F N 1.069 121.000 119.950 -0.032 0.000 2.748 152 F HA 0.106 4.638 4.527 0.007 0.000 0.299 152 F C 1.043 176.776 175.800 -0.111 0.000 1.154 152 F CA 0.657 58.607 58.000 -0.083 0.000 1.446 152 F CB -0.500 38.520 39.000 0.034 0.000 1.112 152 F HN -0.126 nan 8.300 nan 0.000 0.584 153 K N 0.764 121.174 120.400 0.016 0.000 3.071 153 K HA -0.239 4.079 4.320 -0.004 0.000 0.265 153 K C -0.765 175.856 176.600 0.034 0.000 1.060 153 K CA 0.659 56.939 56.287 -0.012 0.000 0.767 153 K CB -1.674 30.789 32.500 -0.062 0.000 1.241 153 K HN 0.426 nan 8.250 nan 0.000 0.486 154 E N 0.962 121.205 120.200 0.071 0.000 2.191 154 E HA 0.186 4.534 4.350 -0.004 0.000 0.263 154 E C -0.674 175.938 176.600 0.020 0.000 0.881 154 E CA -0.701 55.744 56.400 0.075 0.000 0.757 154 E CB 1.502 31.292 29.700 0.150 0.000 1.147 154 E HN 0.117 nan 8.360 nan 0.000 0.414 155 E N 3.490 123.694 120.200 0.006 0.000 2.384 155 E HA 0.219 4.567 4.350 -0.004 0.000 0.266 155 E C 0.016 176.560 176.600 -0.093 0.000 1.012 155 E CA 0.216 56.593 56.400 -0.039 0.000 0.901 155 E CB 0.680 30.367 29.700 -0.022 0.000 0.967 155 E HN 0.430 nan 8.360 nan 0.000 0.435 156 I N -1.292 119.180 120.570 -0.163 0.000 3.095 156 I HA 0.514 4.682 4.170 -0.004 0.000 0.310 156 I C -0.639 175.367 176.117 -0.185 0.000 1.196 156 I CA -1.026 60.113 61.300 -0.268 0.000 0.985 156 I CB 2.309 40.021 38.000 -0.480 0.000 1.250 156 I HN 0.366 nan 8.210 nan 0.000 0.446 157 S N 2.604 118.198 115.700 -0.177 0.000 2.482 157 S HA 0.784 5.252 4.470 -0.004 0.000 0.303 157 S C -0.795 173.724 174.600 -0.135 0.000 1.091 157 S CA -0.552 57.575 58.200 -0.122 0.000 1.057 157 S CB 1.813 64.968 63.200 -0.075 0.000 1.031 157 S HN 0.566 nan 8.310 nan 0.000 0.485 158 V N 3.284 123.132 119.914 -0.111 0.000 2.357 158 V HA 0.518 4.636 4.120 -0.004 0.000 0.284 158 V C -0.057 176.003 176.094 -0.057 0.000 1.018 158 V CA -0.519 61.721 62.300 -0.099 0.000 0.841 158 V CB 1.056 32.806 31.823 -0.122 0.000 0.991 158 V HN 1.009 nan 8.190 nan 0.000 0.437 159 E N 3.976 124.155 120.200 -0.035 0.000 2.155 159 E HA 0.329 4.677 4.350 -0.004 0.000 0.264 159 E C -0.493 176.109 176.600 0.003 0.000 0.886 159 E CA -0.558 55.833 56.400 -0.015 0.000 0.752 159 E CB 1.474 31.168 29.700 -0.009 0.000 1.133 159 E HN 0.817 nan 8.360 nan 0.000 0.414 160 E N 3.739 123.941 120.200 0.004 0.000 2.290 160 E HA 0.086 4.434 4.350 -0.004 0.000 0.277 160 E C 0.496 177.098 176.600 0.004 0.000 1.035 160 E CA -0.191 56.216 56.400 0.012 0.000 0.873 160 E CB 1.089 30.787 29.700 -0.003 0.000 1.029 160 E HN 0.482 nan 8.360 nan 0.000 0.419 161 V N 0.720 120.640 119.914 0.010 0.000 3.455 161 V HA 0.359 4.477 4.120 -0.004 0.000 0.250 161 V C 0.136 176.228 176.094 -0.005 0.000 1.230 161 V CA 0.091 62.394 62.300 0.005 0.000 1.105 161 V CB 0.069 31.901 31.823 0.014 0.000 0.850 161 V HN 0.555 nan 8.190 nan 0.000 0.461 162 E N 0.552 120.747 120.200 -0.009 0.000 2.331 162 E HA 0.729 5.077 4.350 -0.004 0.000 0.275 162 E C -1.093 175.472 176.600 -0.059 0.000 0.895 162 E CA -0.690 55.696 56.400 -0.023 0.000 0.753 162 E CB 2.985 32.680 29.700 -0.009 0.000 1.216 162 E HN 0.354 nan 8.360 nan 0.000 0.434 163 R N 1.158 121.608 120.500 -0.082 0.000 2.626 163 R HA 0.746 5.084 4.340 -0.004 0.000 0.274 163 R C -1.285 174.971 176.300 -0.074 0.000 1.031 163 R CA -0.458 55.544 56.100 -0.163 0.000 0.898 163 R CB 1.986 32.106 30.300 -0.300 0.000 1.222 163 R HN 0.711 nan 8.270 nan 0.000 0.455 164 G N 1.950 110.744 108.800 -0.010 0.000 2.325 164 G HA2 0.143 4.101 3.960 -0.004 0.000 0.297 164 G HA3 0.143 4.101 3.960 -0.004 0.000 0.297 164 G C -1.841 173.142 174.900 0.138 0.000 1.448 164 G CA -0.802 44.337 45.100 0.064 0.000 0.838 164 G HN 0.456 nan 8.290 nan 0.000 0.579 165 E N 0.361 120.631 120.200 0.117 0.000 2.171 165 E HA 0.536 4.883 4.350 -0.004 0.000 0.271 165 E C -0.780 175.871 176.600 0.084 0.000 0.916 165 E CA -0.658 55.810 56.400 0.113 0.000 0.774 165 E CB 2.089 31.841 29.700 0.088 0.000 1.128 165 E HN 0.390 nan 8.360 nan 0.000 0.403 166 K N 2.519 122.980 120.400 0.103 0.000 2.535 166 K HA 0.191 4.508 4.320 -0.004 0.000 0.251 166 K C -1.166 175.518 176.600 0.139 0.000 0.942 166 K CA -0.827 55.514 56.287 0.090 0.000 0.798 166 K CB 1.805 34.344 32.500 0.066 0.000 1.267 166 K HN 0.387 nan 8.250 nan 0.000 0.434 167 D N 1.279 121.736 120.400 0.095 0.000 2.772 167 D HA -0.185 4.453 4.640 -0.004 0.000 0.233 167 D C 0.838 177.179 176.300 0.068 0.000 1.143 167 D CA 2.049 56.113 54.000 0.107 0.000 0.700 167 D CB -1.120 39.780 40.800 0.167 0.000 1.076 167 D HN 1.121 nan 8.370 nan 0.000 0.430 168 G N -1.569 107.210 108.800 -0.035 0.000 2.195 168 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.246 168 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.246 168 G C 0.150 174.830 174.900 -0.366 0.000 0.984 168 G CA 0.082 45.043 45.100 -0.233 0.000 0.633 168 G HN 0.391 nan 8.290 nan 0.000 0.525 169 F N 1.954 121.873 119.950 -0.052 0.000 2.443 169 F HA 0.676 5.201 4.527 -0.004 0.000 0.335 169 F C 0.775 176.545 175.800 -0.050 0.000 1.104 169 F CA -0.681 57.272 58.000 -0.077 0.000 1.013 169 F CB 2.162 41.109 39.000 -0.089 0.000 1.136 169 F HN -0.017 nan 8.300 nan 0.000 0.470 170 S N 3.504 119.262 115.700 0.097 0.000 2.545 170 S HA 0.590 5.058 4.470 -0.004 0.000 0.275 170 S C -0.276 174.431 174.600 0.179 0.000 1.299 170 S CA -0.693 57.590 58.200 0.139 0.000 1.048 170 S CB 0.585 63.769 63.200 -0.026 0.000 0.938 170 S HN 0.494 nan 8.310 nan 0.000 0.496 171 R N 1.623 122.303 120.500 0.300 0.000 2.574 171 R HA 0.590 4.928 4.340 -0.004 0.000 0.288 171 R C -1.753 174.663 176.300 0.193 0.000 1.004 171 R CA -0.878 55.331 56.100 0.181 0.000 0.895 171 R CB 1.444 31.778 30.300 0.058 0.000 1.191 171 R HN 0.361 nan 8.270 nan 0.000 0.444 172 L N 2.481 123.812 121.223 0.180 0.000 2.446 172 L HA 0.404 4.742 4.340 -0.004 0.000 0.268 172 L C -1.174 175.738 176.870 0.070 0.000 0.975 172 L CA -0.482 54.393 54.840 0.057 0.000 0.848 172 L CB 1.638 43.726 42.059 0.049 0.000 1.225 172 L HN 0.568 nan 8.230 nan 0.000 0.410 173 K N 4.918 125.350 120.400 0.054 0.000 2.234 173 K HA 0.718 5.035 4.320 -0.004 0.000 0.277 173 K C -0.914 175.749 176.600 0.106 0.000 1.038 173 K CA -0.636 55.699 56.287 0.080 0.000 0.888 173 K CB 1.208 33.732 32.500 0.041 0.000 1.091 173 K HN 0.576 nan 8.250 nan 0.000 0.467 174 V N 1.233 121.245 119.914 0.164 0.000 2.769 174 V HA 0.603 4.721 4.120 -0.004 0.000 0.312 174 V C -0.612 175.533 176.094 0.085 0.000 1.058 174 V CA -1.140 61.234 62.300 0.124 0.000 0.952 174 V CB 1.615 33.526 31.823 0.147 0.000 1.019 174 V HN 0.829 nan 8.190 nan 0.000 0.445 175 R N 2.750 123.279 120.500 0.047 0.000 2.265 175 R HA 0.674 5.012 4.340 -0.004 0.000 0.328 175 R C -1.213 175.090 176.300 0.005 0.000 0.969 175 R CA -0.640 55.483 56.100 0.040 0.000 0.832 175 R CB 1.145 31.465 30.300 0.034 0.000 1.139 175 R HN 0.881 nan 8.270 nan 0.000 0.457 176 I N 4.701 125.273 120.570 0.004 0.000 2.330 176 I HA 0.252 4.420 4.170 -0.004 0.000 0.289 176 I C -0.096 175.954 176.117 -0.110 0.000 1.001 176 I CA -0.406 60.830 61.300 -0.106 0.000 1.193 176 I CB 1.485 39.397 38.000 -0.148 0.000 1.345 176 I HN 0.381 nan 8.210 nan 0.000 0.461 177 K N 7.073 127.373 120.400 -0.167 0.000 2.274 177 K HA 0.509 4.827 4.320 -0.004 0.000 0.262 177 K C -1.352 175.148 176.600 -0.167 0.000 0.961 177 K CA -0.515 55.741 56.287 -0.053 0.000 0.833 177 K CB 1.060 33.558 32.500 -0.003 0.000 1.102 177 K HN 0.238 nan 8.250 nan 0.000 0.436 178 F N 3.291 123.226 119.950 -0.025 0.000 2.385 178 F HA 0.282 4.806 4.527 -0.005 0.000 0.336 178 F C 1.598 177.377 175.800 -0.035 0.000 1.100 178 F CA -0.638 57.334 58.000 -0.045 0.000 1.116 178 F CB 1.235 40.187 39.000 -0.080 0.000 1.166 178 F HN 0.509 nan 8.300 nan 0.000 0.511 179 K N 1.014 121.486 120.400 0.120 0.000 2.044 179 K HA -0.122 4.196 4.320 -0.004 0.000 0.210 179 K C 0.058 176.701 176.600 0.070 0.000 1.049 179 K CA 1.303 57.631 56.287 0.067 0.000 0.927 179 K CB -0.217 32.307 32.500 0.039 0.000 0.713 179 K HN 0.554 nan 8.250 nan 0.000 0.443 180 N N 1.257 120.004 118.700 0.079 0.000 2.430 180 N HA 0.235 4.973 4.740 -0.004 0.000 0.292 180 N C -2.522 172.980 175.510 -0.015 0.000 1.051 180 N CA -1.525 51.540 53.050 0.024 0.000 0.917 180 N CB 1.119 39.606 38.487 -0.001 0.000 1.164 180 N HN 0.007 nan 8.380 nan 0.000 0.484 181 P HA -0.035 nan 4.420 nan 0.000 0.269 181 P C 0.617 177.767 177.300 -0.249 0.000 1.211 181 P CA 0.005 63.048 63.100 -0.095 0.000 0.781 181 P CB 0.830 32.501 31.700 -0.050 0.000 0.877 182 V N -3.541 116.117 119.914 -0.428 0.000 3.359 182 V HA 0.364 4.482 4.120 -0.004 0.000 0.270 182 V C 0.063 175.687 176.094 -0.782 0.000 1.583 182 V CA 0.083 61.950 62.300 -0.721 0.000 1.019 182 V CB -0.512 30.584 31.823 -1.211 0.000 0.831 182 V HN 0.179 nan 8.190 nan 0.000 0.426 183 F N 2.165 122.001 119.950 -0.190 0.000 2.556 183 F HA 0.839 5.365 4.527 -0.002 0.000 0.327 183 F C 0.212 175.900 175.800 -0.187 0.000 1.059 183 F CA -1.072 56.813 58.000 -0.191 0.000 0.953 183 F CB 1.658 40.518 39.000 -0.234 0.000 1.227 183 F HN 0.227 nan 8.300 nan 0.000 0.478 184 E N -0.111 120.111 120.200 0.036 0.000 2.336 184 E HA 0.478 4.826 4.350 -0.004 0.000 0.267 184 E C -1.925 174.623 176.600 -0.086 0.000 0.906 184 E CA -0.986 55.401 56.400 -0.022 0.000 0.781 184 E CB 1.725 31.446 29.700 0.035 0.000 1.261 184 E HN 0.459 nan 8.360 nan 0.000 0.436 185 Y N 0.693 121.020 120.300 0.046 0.000 2.336 185 Y HA 0.324 4.872 4.550 -0.003 0.000 0.331 185 Y C 0.403 176.313 175.900 0.016 0.000 1.211 185 Y CA -0.059 58.053 58.100 0.020 0.000 1.346 185 Y CB 0.899 39.365 38.460 0.011 0.000 1.271 185 Y HN 0.184 nan 8.280 nan 0.000 0.538 186 K N 1.817 122.312 120.400 0.159 0.000 2.498 186 K HA 0.298 4.615 4.320 -0.004 0.000 0.254 186 K C -0.984 175.661 176.600 0.076 0.000 0.933 186 K CA -1.360 54.982 56.287 0.092 0.000 0.806 186 K CB 2.349 34.882 32.500 0.054 0.000 1.301 186 K HN 0.457 nan 8.250 nan 0.000 0.432 187 K N 1.659 122.091 120.400 0.052 0.000 2.469 187 K HA 0.049 4.367 4.320 -0.004 0.000 0.274 187 K C 0.576 177.192 176.600 0.028 0.000 0.983 187 K CA 0.208 56.516 56.287 0.035 0.000 0.974 187 K CB 0.191 32.704 32.500 0.022 0.000 0.913 187 K HN 0.378 nan 8.250 nan 0.000 0.493 188 N N 0.000 118.713 118.700 0.021 0.000 1.763 188 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 188 N CA 0.000 53.058 53.050 0.014 0.000 0.885 188 N CB 0.000 38.492 38.487 0.009 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667