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 1vhj_1_F DATA FIRST_RESID 2 DATA SEQUENCE ATPHINAQMG DFADVVLMPG DPLRAKYIAE NFLDNAVQVC DVRNMFGYTG DATA SEQUENCE TYKGRRISVM GHGMGIPSCS IYVTELIKDY GVKKIIRVGS CGAVNEGIKV DATA SEQUENCE RDVVIGMGAC TDSKVNRIRF KDHDFAAIAD YKMVKAAEEA AKARGIDVKV DATA SEQUENCE GNLFSAELFY TPDPSMFDVM DKYGIVGVEM EAAGIYGVAA EYGAKALAIC DATA SEQUENCE TVSDHIKTGE QTTSEERQNT FNEMIEIALD SVLIGDQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.628 177.584 0.073 0.000 1.274 2 A CA 0.000 52.101 52.037 0.107 0.000 0.836 2 A CB 0.000 19.031 19.000 0.052 0.000 0.831 3 T N -1.948 112.690 114.554 0.140 0.000 2.944 3 T HA 0.718 5.068 4.350 -0.001 0.000 0.284 3 T C -1.530 173.199 174.700 0.048 0.000 1.010 3 T CA -1.625 60.530 62.100 0.092 0.000 1.025 3 T CB 1.341 70.310 68.868 0.169 0.000 1.079 3 T HN -0.017 nan 8.240 nan 0.000 0.516 4 P HA -0.054 nan 4.420 nan 0.000 0.215 4 P C 0.773 177.878 177.300 -0.326 0.000 1.153 4 P CA 1.416 64.382 63.100 -0.224 0.000 0.853 4 P CB -0.094 31.394 31.700 -0.353 0.000 0.788 5 H N -2.409 116.676 119.070 0.025 0.000 2.592 5 H HA 0.312 4.868 4.556 -0.001 0.000 0.265 5 H C 0.577 176.007 175.328 0.171 0.000 0.955 5 H CA 0.012 56.082 56.048 0.036 0.000 1.175 5 H CB 0.076 29.728 29.762 -0.183 0.000 1.433 5 H HN 0.090 nan 8.280 nan 0.000 0.537 6 I N 2.653 123.387 120.570 0.274 0.000 2.410 6 I HA 0.107 4.276 4.170 -0.001 0.000 0.286 6 I C -0.477 175.789 176.117 0.248 0.000 1.009 6 I CA -0.935 60.536 61.300 0.286 0.000 1.111 6 I CB 1.336 39.513 38.000 0.296 0.000 1.262 6 I HN 0.221 nan 8.210 nan 0.000 0.443 7 N N 6.364 125.168 118.700 0.174 0.000 3.331 7 N HA 0.428 5.167 4.740 -0.001 0.000 0.303 7 N C -0.611 174.965 175.510 0.109 0.000 1.326 7 N CA -0.275 52.854 53.050 0.131 0.000 1.207 7 N CB 0.753 39.289 38.487 0.082 0.000 1.477 7 N HN 0.582 nan 8.380 nan 0.000 0.541 8 A N 0.665 123.598 122.820 0.189 0.000 2.483 8 A HA 0.703 5.023 4.320 -0.001 0.000 0.286 8 A C -0.821 176.956 177.584 0.322 0.000 1.207 8 A CA -0.754 51.354 52.037 0.118 0.000 0.764 8 A CB 1.429 20.355 19.000 -0.123 0.000 1.341 8 A HN 0.402 nan 8.150 nan 0.000 0.428 9 Q N -0.299 119.655 119.800 0.256 0.000 2.351 9 Q HA 0.567 4.906 4.340 -0.001 0.000 0.273 9 Q C -0.573 175.645 176.000 0.363 0.000 1.077 9 Q CA -1.173 54.788 55.803 0.263 0.000 0.843 9 Q CB 1.801 30.607 28.738 0.113 0.000 1.367 9 Q HN 0.698 nan 8.270 nan 0.000 0.449 10 M N 1.290 121.029 119.600 0.232 0.000 2.261 10 M HA 0.176 4.655 4.480 -0.001 0.000 0.350 10 M C 0.849 177.265 176.300 0.193 0.000 1.343 10 M CA 1.846 57.278 55.300 0.221 0.000 1.003 10 M CB -0.584 32.051 32.600 0.059 0.000 1.848 10 M HN 0.892 nan 8.290 nan 0.000 0.456 11 G N 3.381 112.316 108.800 0.225 0.000 2.213 11 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.236 11 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.236 11 G C 0.600 175.548 174.900 0.080 0.000 0.991 11 G CA 0.312 45.492 45.100 0.134 0.000 0.629 11 G HN 0.682 nan 8.290 nan 0.000 0.517 12 D N -0.081 120.342 120.400 0.039 0.000 2.224 12 D HA 0.168 4.808 4.640 -0.001 0.000 0.205 12 D C 0.918 177.023 176.300 -0.325 0.000 0.965 12 D CA 0.625 54.505 54.000 -0.200 0.000 0.852 12 D CB -0.028 40.543 40.800 -0.382 0.000 0.947 12 D HN 0.452 nan 8.370 nan 0.000 0.494 13 F N 0.299 120.257 119.950 0.014 0.000 2.397 13 F HA 0.530 5.057 4.527 0.000 0.000 0.331 13 F C 0.977 176.802 175.800 0.042 0.000 1.090 13 F CA -1.271 56.728 58.000 -0.000 0.000 1.065 13 F CB 1.035 40.011 39.000 -0.040 0.000 1.184 13 F HN -0.236 nan 8.300 nan 0.000 0.499 14 A N 1.009 123.968 122.820 0.233 0.000 2.292 14 A HA 0.174 4.493 4.320 -0.001 0.000 0.265 14 A C 0.888 178.565 177.584 0.155 0.000 1.133 14 A CA -0.075 52.055 52.037 0.155 0.000 0.807 14 A CB 0.001 19.075 19.000 0.123 0.000 1.102 14 A HN 0.814 nan 8.150 nan 0.000 0.502 15 D N -1.027 119.440 120.400 0.112 0.000 2.347 15 D HA -0.002 4.638 4.640 -0.001 0.000 0.215 15 D C 0.392 176.735 176.300 0.073 0.000 0.976 15 D CA 0.884 54.939 54.000 0.092 0.000 0.884 15 D CB -0.347 40.497 40.800 0.075 0.000 0.915 15 D HN 0.398 nan 8.370 nan 0.000 0.526 16 V N 0.199 120.157 119.914 0.073 0.000 2.588 16 V HA 0.558 4.677 4.120 -0.001 0.000 0.304 16 V C -1.304 174.827 176.094 0.061 0.000 1.042 16 V CA -0.787 61.545 62.300 0.054 0.000 0.877 16 V CB 2.121 33.968 31.823 0.041 0.000 0.996 16 V HN -0.072 nan 8.190 nan 0.000 0.425 17 V N 7.380 127.320 119.914 0.043 0.000 2.531 17 V HA 0.527 4.646 4.120 -0.001 0.000 0.301 17 V C -0.569 175.543 176.094 0.031 0.000 1.034 17 V CA -0.691 61.637 62.300 0.047 0.000 0.865 17 V CB 1.527 33.356 31.823 0.010 0.000 0.995 17 V HN 0.768 nan 8.190 nan 0.000 0.424 18 L N 5.480 126.722 121.223 0.032 0.000 2.326 18 L HA 0.602 4.942 4.340 -0.001 0.000 0.278 18 L C 0.007 176.902 176.870 0.042 0.000 1.092 18 L CA 0.246 55.093 54.840 0.012 0.000 0.810 18 L CB 1.099 43.140 42.059 -0.030 0.000 1.153 18 L HN 0.584 nan 8.230 nan 0.000 0.439 19 M N 5.917 125.551 119.600 0.056 0.000 2.060 19 M HA 0.352 4.832 4.480 -0.001 0.000 0.275 19 M C -2.556 173.779 176.300 0.057 0.000 0.919 19 M CA -1.414 53.939 55.300 0.088 0.000 0.970 19 M CB 2.381 35.110 32.600 0.214 0.000 1.670 19 M HN 0.282 nan 8.290 nan 0.000 0.440 20 P HA 0.295 nan 4.420 nan 0.000 0.281 20 P C 0.365 177.351 177.300 -0.524 0.000 1.264 20 P CA -0.214 62.817 63.100 -0.114 0.000 0.824 20 P CB 1.234 32.947 31.700 0.022 0.000 1.092 21 G N 0.009 108.507 108.800 -0.503 0.000 2.394 21 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.215 21 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.215 21 G C 0.340 175.024 174.900 -0.361 0.000 1.165 21 G CA 0.514 45.222 45.100 -0.653 0.000 0.784 21 G HN 0.543 nan 8.290 nan 0.000 0.535 22 D N 0.710 120.979 120.400 -0.217 0.000 2.312 22 D HA 0.190 4.830 4.640 -0.001 0.000 0.252 22 D C -1.040 175.184 176.300 -0.126 0.000 1.150 22 D CA -2.414 51.491 54.000 -0.159 0.000 0.870 22 D CB 1.989 42.712 40.800 -0.128 0.000 1.153 22 D HN 0.036 nan 8.370 nan 0.000 0.457 23 P HA -0.091 nan 4.420 nan 0.000 0.222 23 P C 1.637 178.982 177.300 0.075 0.000 1.147 23 P CA 0.673 63.715 63.100 -0.098 0.000 0.790 23 P CB 0.414 31.909 31.700 -0.343 0.000 0.780 24 L N -0.885 120.349 121.223 0.019 0.000 2.217 24 L HA 0.002 4.341 4.340 -0.001 0.000 0.211 24 L C 2.899 179.840 176.870 0.119 0.000 1.107 24 L CA 0.904 55.812 54.840 0.113 0.000 0.783 24 L CB -0.560 41.517 42.059 0.030 0.000 0.919 24 L HN -0.124 nan 8.230 nan 0.000 0.442 25 R N 0.083 120.612 120.500 0.049 0.000 2.148 25 R HA -0.041 4.298 4.340 -0.001 0.000 0.223 25 R C 2.367 178.804 176.300 0.229 0.000 1.088 25 R CA 1.115 57.268 56.100 0.088 0.000 0.985 25 R CB -0.274 30.017 30.300 -0.014 0.000 0.880 25 R HN 0.316 nan 8.270 nan 0.000 0.451 26 A N 1.540 124.481 122.820 0.201 0.000 1.930 26 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 26 A C 2.102 179.792 177.584 0.177 0.000 1.175 26 A CA 1.369 53.557 52.037 0.252 0.000 0.627 26 A CB -0.291 18.905 19.000 0.326 0.000 0.815 26 A HN 0.193 nan 8.150 nan 0.000 0.443 27 K N -1.669 118.859 120.400 0.212 0.000 2.057 27 K HA -0.195 4.125 4.320 -0.001 0.000 0.206 27 K C 1.945 178.486 176.600 -0.099 0.000 1.050 27 K CA 1.685 57.897 56.287 -0.125 0.000 0.935 27 K CB -0.394 32.240 32.500 0.224 0.000 0.715 27 K HN 0.542 nan 8.250 nan 0.000 0.439 28 Y N 1.257 121.552 120.300 -0.009 0.000 2.145 28 Y HA -0.212 4.337 4.550 -0.001 0.000 0.286 28 Y C 1.776 177.759 175.900 0.138 0.000 1.145 28 Y CA 1.780 59.909 58.100 0.048 0.000 1.148 28 Y CB -0.080 38.422 38.460 0.069 0.000 0.981 28 Y HN 0.016 nan 8.280 nan 0.000 0.507 29 I N 0.226 120.920 120.570 0.207 0.000 2.142 29 I HA -0.311 3.859 4.170 -0.001 0.000 0.240 29 I C 2.721 178.884 176.117 0.077 0.000 1.078 29 I CA 1.298 62.724 61.300 0.210 0.000 1.343 29 I CB -0.791 37.305 38.000 0.161 0.000 1.046 29 I HN 0.335 nan 8.210 nan 0.000 0.405 30 A N 0.288 123.059 122.820 -0.082 0.000 1.940 30 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 30 A C 2.207 179.686 177.584 -0.175 0.000 1.176 30 A CA 1.846 53.782 52.037 -0.169 0.000 0.631 30 A CB -0.569 18.143 19.000 -0.481 0.000 0.814 30 A HN 0.490 nan 8.150 nan 0.000 0.446 31 E N -0.445 119.618 120.200 -0.228 0.000 2.076 31 E HA -0.086 4.264 4.350 -0.001 0.000 0.190 31 E C 1.487 177.964 176.600 -0.204 0.000 0.979 31 E CA 0.979 57.259 56.400 -0.199 0.000 0.807 31 E CB -0.137 29.449 29.700 -0.190 0.000 0.761 31 E HN 0.603 nan 8.360 nan 0.000 0.454 32 N N -0.494 118.031 118.700 -0.292 0.000 2.415 32 N HA 0.013 4.752 4.740 -0.001 0.000 0.176 32 N C 0.979 176.168 175.510 -0.535 0.000 1.042 32 N CA 0.756 53.525 53.050 -0.469 0.000 0.902 32 N CB 0.308 38.319 38.487 -0.793 0.000 0.986 32 N HN 0.105 nan 8.380 nan 0.000 0.447 33 F N 0.425 120.290 119.950 -0.141 0.000 2.752 33 F HA 0.355 4.881 4.527 -0.001 0.000 0.310 33 F C 0.787 176.603 175.800 0.027 0.000 1.097 33 F CA -0.125 57.845 58.000 -0.050 0.000 1.238 33 F CB 0.524 39.476 39.000 -0.081 0.000 1.061 33 F HN -0.234 nan 8.300 nan 0.000 0.591 34 L N 0.294 121.605 121.223 0.147 0.000 2.352 34 L HA 0.441 4.781 4.340 -0.001 0.000 0.269 34 L C -0.692 176.212 176.870 0.057 0.000 1.034 34 L CA -1.021 53.895 54.840 0.127 0.000 0.806 34 L CB 0.951 43.065 42.059 0.092 0.000 1.244 34 L HN -0.175 nan 8.230 nan 0.000 0.447 35 D N 1.309 121.743 120.400 0.057 0.000 2.192 35 D HA 0.185 4.824 4.640 -0.001 0.000 0.246 35 D C -0.251 176.057 176.300 0.013 0.000 1.042 35 D CA -0.249 53.761 54.000 0.016 0.000 0.847 35 D CB 1.287 42.091 40.800 0.007 0.000 1.186 35 D HN 0.430 nan 8.370 nan 0.000 0.461 36 N N 0.129 118.827 118.700 -0.003 0.000 2.725 36 N HA -0.178 4.562 4.740 -0.001 0.000 0.251 36 N C -0.551 174.964 175.510 0.008 0.000 1.031 36 N CA 0.619 53.668 53.050 -0.002 0.000 0.720 36 N CB -1.319 37.168 38.487 0.000 0.000 0.930 36 N HN 0.543 nan 8.380 nan 0.000 0.543 37 A N -0.220 122.602 122.820 0.005 0.000 2.450 37 A HA 0.519 4.838 4.320 -0.001 0.000 0.255 37 A C 0.565 178.179 177.584 0.050 0.000 1.096 37 A CA -0.207 51.847 52.037 0.028 0.000 0.778 37 A CB 1.035 20.029 19.000 -0.011 0.000 1.031 37 A HN 0.402 nan 8.150 nan 0.000 0.494 38 V N 3.565 123.523 119.914 0.073 0.000 2.555 38 V HA 0.450 4.569 4.120 -0.001 0.000 0.302 38 V C 0.008 176.156 176.094 0.091 0.000 1.038 38 V CA -0.717 61.617 62.300 0.058 0.000 0.887 38 V CB 1.607 33.428 31.823 -0.002 0.000 0.991 38 V HN 1.043 nan 8.190 nan 0.000 0.434 39 Q N 3.508 123.342 119.800 0.058 0.000 2.304 39 Q HA 0.360 4.699 4.340 -0.001 0.000 0.260 39 Q C 0.311 176.172 176.000 -0.233 0.000 0.965 39 Q CA 0.252 55.944 55.803 -0.185 0.000 0.898 39 Q CB 1.672 30.221 28.738 -0.315 0.000 1.196 39 Q HN 0.994 nan 8.270 nan 0.000 0.402 40 V N 0.598 120.317 119.914 -0.324 0.000 3.477 40 V HA 0.322 4.442 4.120 -0.001 0.000 0.297 40 V C 0.104 176.038 176.094 -0.267 0.000 1.433 40 V CA 0.179 62.284 62.300 -0.324 0.000 1.052 40 V CB -0.545 30.961 31.823 -0.528 0.000 0.895 40 V HN 0.819 nan 8.190 nan 0.000 0.438 41 C N -0.476 118.699 119.300 -0.208 0.000 3.302 41 C HA 0.816 5.276 4.460 -0.001 0.000 0.347 41 C C -0.836 174.152 174.990 -0.002 0.000 1.218 41 C CA 0.261 59.243 59.018 -0.061 0.000 1.234 41 C CB 1.593 29.355 27.740 0.038 0.000 1.551 41 C HN 0.550 nan 8.230 nan 0.000 0.501 42 D N -0.035 120.415 120.400 0.083 0.000 2.682 42 D HA 0.111 4.750 4.640 -0.001 0.000 0.291 42 D C -0.198 176.197 176.300 0.159 0.000 1.585 42 D CA -0.105 54.015 54.000 0.201 0.000 0.845 42 D CB -0.553 40.369 40.800 0.204 0.000 1.323 42 D HN 0.610 nan 8.370 nan 0.000 0.438 43 V N 1.880 121.875 119.914 0.134 0.000 2.557 43 V HA 0.036 4.155 4.120 -0.001 0.000 0.301 43 V C 1.259 177.433 176.094 0.133 0.000 1.026 43 V CA 0.486 62.864 62.300 0.130 0.000 1.137 43 V CB -0.324 31.592 31.823 0.154 0.000 0.917 43 V HN 0.388 nan 8.190 nan 0.000 0.484 44 R N 3.123 123.682 120.500 0.098 0.000 3.770 44 R HA -0.206 4.134 4.340 -0.001 0.000 0.305 44 R C 0.752 177.053 176.300 0.001 0.000 1.184 44 R CA 0.644 56.787 56.100 0.072 0.000 0.823 44 R CB -1.708 28.669 30.300 0.128 0.000 1.285 44 R HN 0.886 nan 8.270 nan 0.000 0.499 45 N N -1.767 116.922 118.700 -0.017 0.000 2.800 45 N HA -0.199 4.541 4.740 -0.001 0.000 0.250 45 N C -0.660 174.586 175.510 -0.440 0.000 1.078 45 N CA 1.825 54.746 53.050 -0.215 0.000 0.804 45 N CB -0.485 37.865 38.487 -0.228 0.000 1.135 45 N HN 0.304 nan 8.380 nan 0.000 0.565 46 M N 1.113 120.605 119.600 -0.179 0.000 2.365 46 M HA 0.358 4.837 4.480 -0.001 0.000 0.350 46 M C -0.742 175.520 176.300 -0.062 0.000 1.274 46 M CA -0.208 54.961 55.300 -0.219 0.000 1.252 46 M CB -0.401 32.070 32.600 -0.216 0.000 1.297 46 M HN 0.076 nan 8.290 nan 0.000 0.438 47 F N 2.058 121.939 119.950 -0.115 0.000 2.495 47 F HA 0.510 5.037 4.527 0.000 0.000 0.365 47 F C 1.263 176.918 175.800 -0.242 0.000 1.090 47 F CA -0.675 57.199 58.000 -0.211 0.000 1.235 47 F CB 0.751 39.675 39.000 -0.126 0.000 1.119 47 F HN 0.600 nan 8.300 nan 0.000 0.562 48 G N 3.334 112.011 108.800 -0.205 0.000 2.590 48 G HA2 0.601 4.561 3.960 -0.001 0.000 0.310 48 G HA3 0.601 4.561 3.960 -0.001 0.000 0.310 48 G C -2.039 172.606 174.900 -0.426 0.000 1.347 48 G CA -0.420 44.616 45.100 -0.106 0.000 0.963 48 G HN 0.519 nan 8.290 nan 0.000 0.494 49 Y N -0.184 120.150 120.300 0.056 0.000 2.605 49 Y HA 0.740 5.289 4.550 -0.002 0.000 0.343 49 Y C 0.311 176.202 175.900 -0.015 0.000 1.036 49 Y CA -0.981 57.109 58.100 -0.016 0.000 1.065 49 Y CB 2.751 41.212 38.460 0.003 0.000 1.288 49 Y HN 0.436 nan 8.280 nan 0.000 0.481 50 T N 1.132 115.753 114.554 0.111 0.000 2.881 50 T HA 0.694 5.043 4.350 -0.001 0.000 0.291 50 T C -0.139 174.602 174.700 0.067 0.000 0.990 50 T CA -0.748 61.389 62.100 0.062 0.000 0.976 50 T CB 1.341 70.191 68.868 -0.030 0.000 0.970 50 T HN 1.000 nan 8.240 nan 0.000 0.438 51 G N 0.945 109.792 108.800 0.078 0.000 3.135 51 G HA2 0.748 4.707 3.960 -0.001 0.000 0.278 51 G HA3 0.748 4.707 3.960 -0.001 0.000 0.278 51 G C -1.270 173.676 174.900 0.077 0.000 1.302 51 G CA -0.528 44.612 45.100 0.066 0.000 0.880 51 G HN 0.645 nan 8.290 nan 0.000 0.574 52 T N -0.549 114.054 114.554 0.083 0.000 2.893 52 T HA 0.548 4.897 4.350 -0.001 0.000 0.293 52 T C -2.063 172.728 174.700 0.152 0.000 1.027 52 T CA -0.259 61.898 62.100 0.095 0.000 0.988 52 T CB 1.271 70.169 68.868 0.050 0.000 1.043 52 T HN 0.449 nan 8.240 nan 0.000 0.461 53 Y N 3.905 124.220 120.300 0.025 0.000 2.332 53 Y HA 0.373 4.922 4.550 -0.001 0.000 0.326 53 Y C 0.450 176.362 175.900 0.020 0.000 0.978 53 Y CA -0.722 57.394 58.100 0.028 0.000 1.205 53 Y CB 0.531 39.011 38.460 0.034 0.000 1.131 53 Y HN 0.764 nan 8.280 nan 0.000 0.462 54 K N 4.579 124.722 120.400 -0.428 0.000 3.077 54 K HA -0.254 4.066 4.320 -0.001 0.000 0.264 54 K C 0.901 177.418 176.600 -0.138 0.000 1.008 54 K CA 0.960 57.039 56.287 -0.346 0.000 0.740 54 K CB -1.834 30.386 32.500 -0.467 0.000 1.273 54 K HN 1.335 nan 8.250 nan 0.000 0.477 55 G N 0.018 108.776 108.800 -0.071 0.000 2.205 55 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.261 55 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.261 55 G C 0.053 174.961 174.900 0.012 0.000 0.980 55 G CA 0.482 45.568 45.100 -0.023 0.000 0.632 55 G HN 0.331 nan 8.290 nan 0.000 0.533 56 R N 0.849 121.371 120.500 0.037 0.000 2.265 56 R HA 0.435 4.774 4.340 -0.001 0.000 0.319 56 R C 0.428 176.785 176.300 0.095 0.000 1.006 56 R CA -0.748 55.396 56.100 0.072 0.000 0.880 56 R CB 0.424 30.783 30.300 0.098 0.000 1.077 56 R HN 0.341 nan 8.270 nan 0.000 0.454 57 R N 4.041 124.586 120.500 0.075 0.000 2.458 57 R HA 0.175 4.515 4.340 -0.001 0.000 0.303 57 R C -0.303 176.051 176.300 0.091 0.000 1.013 57 R CA 0.590 56.736 56.100 0.077 0.000 1.026 57 R CB 0.212 30.550 30.300 0.064 0.000 0.948 57 R HN 0.499 nan 8.270 nan 0.000 0.417 58 I N 2.099 122.728 120.570 0.098 0.000 2.619 58 I HA 0.223 4.392 4.170 -0.001 0.000 0.292 58 I C -0.534 175.648 176.117 0.108 0.000 1.100 58 I CA -0.548 60.810 61.300 0.096 0.000 1.043 58 I CB 2.575 40.626 38.000 0.085 0.000 1.239 58 I HN 0.573 nan 8.210 nan 0.000 0.420 59 S N 3.977 119.754 115.700 0.129 0.000 2.621 59 S HA 0.717 5.187 4.470 -0.001 0.000 0.302 59 S C -0.948 173.747 174.600 0.159 0.000 1.093 59 S CA -0.692 57.615 58.200 0.179 0.000 1.017 59 S CB 2.610 65.996 63.200 0.309 0.000 1.077 59 S HN 0.417 nan 8.310 nan 0.000 0.517 60 V N 3.117 123.153 119.914 0.202 0.000 2.686 60 V HA 0.851 4.970 4.120 -0.001 0.000 0.306 60 V C -1.381 174.856 176.094 0.238 0.000 1.065 60 V CA -0.624 61.785 62.300 0.182 0.000 0.894 60 V CB 1.645 33.561 31.823 0.156 0.000 1.004 60 V HN 0.980 nan 8.190 nan 0.000 0.424 61 M N 5.813 125.503 119.600 0.149 0.000 2.365 61 M HA 0.790 5.270 4.480 -0.001 0.000 0.288 61 M C -0.234 176.050 176.300 -0.026 0.000 1.152 61 M CA 0.086 55.441 55.300 0.091 0.000 0.948 61 M CB 2.041 34.677 32.600 0.059 0.000 1.729 61 M HN 0.885 nan 8.290 nan 0.000 0.487 62 G N 1.129 109.868 108.800 -0.101 0.000 2.539 62 G HA2 0.409 4.368 3.960 -0.001 0.000 0.258 62 G HA3 0.409 4.368 3.960 -0.001 0.000 0.258 62 G C -0.334 174.343 174.900 -0.373 0.000 1.202 62 G CA -0.050 44.901 45.100 -0.248 0.000 0.851 62 G HN 1.068 nan 8.290 nan 0.000 0.556 63 H N -1.158 117.771 119.070 -0.236 0.000 2.916 63 H HA 0.467 5.023 4.556 -0.001 0.000 0.262 63 H C 1.040 176.323 175.328 -0.075 0.000 1.178 63 H CA -0.339 55.574 56.048 -0.226 0.000 1.090 63 H CB -0.300 29.429 29.762 -0.057 0.000 1.657 63 H HN 1.228 nan 8.280 nan 0.000 0.601 64 G N 0.862 109.627 108.800 -0.059 0.000 2.804 64 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.230 64 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.230 64 G C -0.339 174.653 174.900 0.152 0.000 1.386 64 G CA -0.101 45.031 45.100 0.053 0.000 0.875 64 G HN 0.420 nan 8.290 nan 0.000 0.557 65 M N 0.879 120.535 119.600 0.093 0.000 2.363 65 M HA 0.582 5.061 4.480 -0.001 0.000 0.343 65 M C 0.730 177.077 176.300 0.078 0.000 1.165 65 M CA 0.561 55.916 55.300 0.091 0.000 1.046 65 M CB 1.461 34.074 32.600 0.021 0.000 1.648 65 M HN 2.558 nan 8.290 nan 0.000 0.452 66 G N 1.523 110.362 108.800 0.064 0.000 2.705 66 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.686 66 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.686 66 G C 0.183 175.076 174.900 -0.012 0.000 1.285 66 G CA -0.727 44.389 45.100 0.026 0.000 0.800 66 G HN 0.828 nan 8.290 nan 0.000 0.611 67 I N 1.543 122.090 120.570 -0.039 0.000 2.118 67 I HA -0.165 4.004 4.170 -0.001 0.000 0.241 67 I C 0.348 176.430 176.117 -0.058 0.000 1.070 67 I CA 2.293 63.552 61.300 -0.068 0.000 1.327 67 I CB -0.853 37.105 38.000 -0.069 0.000 1.034 67 I HN 0.477 nan 8.210 nan 0.000 0.405 68 P HA -0.181 nan 4.420 nan 0.000 0.215 68 P C 1.883 179.140 177.300 -0.072 0.000 1.153 68 P CA 1.710 64.779 63.100 -0.052 0.000 0.853 68 P CB -0.022 31.656 31.700 -0.036 0.000 0.788 69 S N -1.531 114.150 115.700 -0.031 0.000 2.345 69 S HA -0.199 4.271 4.470 -0.001 0.000 0.220 69 S C 2.143 176.780 174.600 0.062 0.000 1.031 69 S CA 1.458 59.659 58.200 0.003 0.000 0.996 69 S CB -1.407 61.854 63.200 0.102 0.000 0.882 69 S HN 0.172 nan 8.310 nan 0.000 0.445 70 C N 1.308 120.637 119.300 0.049 0.000 2.376 70 C HA -0.086 4.373 4.460 -0.001 0.000 0.275 70 C C 3.070 178.034 174.990 -0.042 0.000 1.200 70 C CA 1.817 60.820 59.018 -0.026 0.000 1.756 70 C CB -1.785 25.826 27.740 -0.216 0.000 2.050 70 C HN 0.708 nan 8.230 nan 0.000 0.460 71 S N 0.451 116.102 115.700 -0.082 0.000 2.370 71 S HA -0.168 4.302 4.470 -0.001 0.000 0.226 71 S C 1.544 176.067 174.600 -0.128 0.000 1.033 71 S CA 1.927 60.073 58.200 -0.090 0.000 1.011 71 S CB -0.443 62.713 63.200 -0.074 0.000 0.852 71 S HN 0.663 nan 8.310 nan 0.000 0.457 72 I N -0.005 120.442 120.570 -0.205 0.000 2.163 72 I HA -0.230 3.939 4.170 -0.001 0.000 0.243 72 I C 2.093 178.010 176.117 -0.333 0.000 1.085 72 I CA 1.505 62.590 61.300 -0.359 0.000 1.347 72 I CB -0.357 37.241 38.000 -0.670 0.000 1.044 72 I HN 0.266 nan 8.210 nan 0.000 0.408 73 Y N 0.095 120.315 120.300 -0.133 0.000 2.184 73 Y HA -0.183 4.366 4.550 -0.001 0.000 0.290 73 Y C 2.588 178.420 175.900 -0.113 0.000 1.129 73 Y CA 1.562 59.606 58.100 -0.094 0.000 1.144 73 Y CB -1.051 37.379 38.460 -0.050 0.000 0.995 73 Y HN 0.084 nan 8.280 nan 0.000 0.513 74 V N -2.357 117.579 119.914 0.036 0.000 2.407 74 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 74 V C 1.869 177.893 176.094 -0.117 0.000 1.055 74 V CA 2.486 64.761 62.300 -0.041 0.000 1.049 74 V CB -1.321 30.475 31.823 -0.045 0.000 0.662 74 V HN 0.396 nan 8.190 nan 0.000 0.455 75 T N 0.336 114.785 114.554 -0.174 0.000 2.746 75 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 75 T C 1.837 176.378 174.700 -0.266 0.000 1.039 75 T CA 2.190 64.084 62.100 -0.344 0.000 1.142 75 T CB -0.368 68.294 68.868 -0.344 0.000 0.866 75 T HN 0.696 nan 8.240 nan 0.000 0.444 76 E N 0.545 120.672 120.200 -0.121 0.000 2.106 76 E HA -0.032 4.317 4.350 -0.001 0.000 0.192 76 E C 2.229 178.875 176.600 0.077 0.000 0.984 76 E CA 0.718 57.117 56.400 -0.002 0.000 0.806 76 E CB -0.246 29.509 29.700 0.092 0.000 0.750 76 E HN 0.418 nan 8.360 nan 0.000 0.458 77 L N 0.588 121.809 121.223 -0.003 0.000 2.083 77 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 77 L C 2.352 179.228 176.870 0.009 0.000 1.083 77 L CA 0.969 55.780 54.840 -0.049 0.000 0.752 77 L CB -0.318 41.600 42.059 -0.236 0.000 0.899 77 L HN 0.182 nan 8.230 nan 0.000 0.433 78 I N 0.118 120.652 120.570 -0.059 0.000 2.193 78 I HA -0.265 3.904 4.170 -0.001 0.000 0.240 78 I C 2.581 178.674 176.117 -0.041 0.000 1.084 78 I CA 1.450 62.719 61.300 -0.051 0.000 1.365 78 I CB -0.270 37.669 38.000 -0.101 0.000 1.064 78 I HN 0.290 nan 8.210 nan 0.000 0.410 79 K N -0.071 120.260 120.400 -0.115 0.000 2.305 79 K HA -0.026 4.294 4.320 -0.001 0.000 0.199 79 K C 0.833 177.395 176.600 -0.063 0.000 1.047 79 K CA 1.160 57.411 56.287 -0.060 0.000 0.976 79 K CB 0.024 32.480 32.500 -0.074 0.000 0.765 79 K HN 0.237 nan 8.250 nan 0.000 0.474 80 D N -0.330 120.010 120.400 -0.100 0.000 2.423 80 D HA 0.025 4.664 4.640 -0.001 0.000 0.212 80 D C 0.511 176.540 176.300 -0.452 0.000 1.060 80 D CA 0.561 54.389 54.000 -0.287 0.000 0.872 80 D CB 0.295 40.870 40.800 -0.376 0.000 1.012 80 D HN 0.267 nan 8.370 nan 0.000 0.503 81 Y N -0.001 120.315 120.300 0.026 0.000 2.612 81 Y HA 0.335 4.884 4.550 -0.001 0.000 0.250 81 Y C 1.583 177.524 175.900 0.067 0.000 1.175 81 Y CA -0.142 58.006 58.100 0.080 0.000 1.205 81 Y CB 1.135 39.668 38.460 0.121 0.000 1.201 81 Y HN -0.029 nan 8.280 nan 0.000 0.532 82 G N 0.633 109.508 108.800 0.125 0.000 2.166 82 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.260 82 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.260 82 G C 0.108 175.065 174.900 0.095 0.000 0.986 82 G CA 0.321 45.480 45.100 0.098 0.000 0.683 82 G HN 0.144 nan 8.290 nan 0.000 0.527 83 V N 0.716 120.681 119.914 0.086 0.000 2.599 83 V HA 0.180 4.300 4.120 -0.001 0.000 0.300 83 V C 1.478 177.600 176.094 0.047 0.000 1.034 83 V CA 0.784 63.117 62.300 0.056 0.000 1.115 83 V CB 1.326 33.151 31.823 0.004 0.000 0.934 83 V HN 0.309 nan 8.190 nan 0.000 0.485 84 K N 3.087 123.517 120.400 0.050 0.000 2.313 84 K HA 0.270 4.589 4.320 -0.001 0.000 0.197 84 K C 0.259 176.884 176.600 0.042 0.000 1.061 84 K CA 0.565 56.881 56.287 0.048 0.000 0.980 84 K CB 0.469 32.998 32.500 0.048 0.000 0.888 84 K HN 0.531 nan 8.250 nan 0.000 0.502 85 K N 1.056 121.479 120.400 0.038 0.000 2.427 85 K HA 0.499 4.818 4.320 -0.001 0.000 0.252 85 K C -0.763 175.855 176.600 0.030 0.000 0.931 85 K CA -0.475 55.832 56.287 0.033 0.000 0.793 85 K CB 2.523 35.039 32.500 0.027 0.000 1.211 85 K HN -0.154 nan 8.250 nan 0.000 0.426 86 I N 4.111 124.702 120.570 0.034 0.000 2.466 86 I HA 0.421 4.590 4.170 -0.001 0.000 0.289 86 I C -0.619 175.524 176.117 0.043 0.000 1.026 86 I CA -0.721 60.599 61.300 0.033 0.000 1.078 86 I CB 1.748 39.768 38.000 0.032 0.000 1.249 86 I HN 0.535 nan 8.210 nan 0.000 0.429 87 I N 5.760 126.349 120.570 0.030 0.000 2.411 87 I HA 0.343 4.512 4.170 -0.001 0.000 0.284 87 I C 0.177 176.314 176.117 0.033 0.000 1.012 87 I CA -0.673 60.642 61.300 0.026 0.000 1.119 87 I CB 1.700 39.693 38.000 -0.011 0.000 1.261 87 I HN 0.566 nan 8.210 nan 0.000 0.448 88 R N 6.976 127.504 120.500 0.048 0.000 2.265 88 R HA 0.574 4.913 4.340 -0.001 0.000 0.314 88 R C -1.096 175.233 176.300 0.048 0.000 1.053 88 R CA -0.415 55.730 56.100 0.075 0.000 0.931 88 R CB 1.247 31.577 30.300 0.050 0.000 1.024 88 R HN 0.478 nan 8.270 nan 0.000 0.457 89 V N 1.834 121.778 119.914 0.050 0.000 2.378 89 V HA 0.928 5.047 4.120 -0.001 0.000 0.288 89 V C -0.004 176.134 176.094 0.073 0.000 1.016 89 V CA -0.005 62.300 62.300 0.009 0.000 0.840 89 V CB 0.962 32.737 31.823 -0.081 0.000 0.994 89 V HN 0.963 nan 8.190 nan 0.000 0.431 90 G N 3.128 111.975 108.800 0.079 0.000 2.815 90 G HA2 0.697 4.656 3.960 -0.001 0.000 0.305 90 G HA3 0.697 4.656 3.960 -0.001 0.000 0.305 90 G C -1.008 173.955 174.900 0.106 0.000 1.277 90 G CA -0.545 44.622 45.100 0.111 0.000 0.795 90 G HN 0.852 nan 8.290 nan 0.000 0.528 91 S N -1.145 114.608 115.700 0.088 0.000 2.509 91 S HA 0.688 5.157 4.470 -0.001 0.000 0.297 91 S C -0.101 174.530 174.600 0.051 0.000 1.118 91 S CA -0.451 57.790 58.200 0.068 0.000 1.074 91 S CB 0.883 64.114 63.200 0.051 0.000 1.038 91 S HN 1.427 nan 8.310 nan 0.000 0.498 92 C N 0.071 119.391 119.300 0.033 0.000 3.236 92 C HA 1.007 5.466 4.460 -0.001 0.000 0.312 92 C C 0.374 175.351 174.990 -0.022 0.000 1.374 92 C CA -0.833 58.196 59.018 0.017 0.000 1.455 92 C CB 0.655 28.405 27.740 0.017 0.000 1.834 92 C HN 0.928 nan 8.230 nan 0.000 0.460 93 G N 0.258 109.022 108.800 -0.059 0.000 2.371 93 G HA2 0.751 4.710 3.960 -0.001 0.000 0.326 93 G HA3 0.751 4.710 3.960 -0.001 0.000 0.326 93 G C -0.360 174.415 174.900 -0.207 0.000 1.127 93 G CA 0.004 45.017 45.100 -0.144 0.000 0.885 93 G HN 1.626 nan 8.290 nan 0.000 0.477 94 A N 0.556 123.172 122.820 -0.340 0.000 2.303 94 A HA 0.640 4.959 4.320 -0.001 0.000 0.317 94 A C 0.989 178.157 177.584 -0.695 0.000 1.149 94 A CA -0.057 51.691 52.037 -0.481 0.000 0.822 94 A CB 1.622 20.309 19.000 -0.520 0.000 1.131 94 A HN 1.623 nan 8.150 nan 0.000 0.493 95 V N -0.851 118.819 119.914 -0.406 0.000 3.562 95 V HA 0.265 4.385 4.120 -0.001 0.000 0.270 95 V C 0.418 176.508 176.094 -0.006 0.000 1.418 95 V CA 0.187 62.357 62.300 -0.216 0.000 1.033 95 V CB -0.721 31.053 31.823 -0.081 0.000 0.820 95 V HN 0.744 nan 8.190 nan 0.000 0.441 96 N N 1.282 119.986 118.700 0.008 0.000 2.473 96 N HA 0.235 4.974 4.740 -0.001 0.000 0.291 96 N C 0.408 176.068 175.510 0.251 0.000 1.083 96 N CA -0.126 52.990 53.050 0.110 0.000 0.951 96 N CB 2.291 40.812 38.487 0.058 0.000 1.164 96 N HN 0.336 nan 8.380 nan 0.000 0.480 97 E N 1.607 121.893 120.200 0.143 0.000 2.347 97 E HA -0.036 4.314 4.350 -0.001 0.000 0.196 97 E C 1.353 177.989 176.600 0.060 0.000 1.008 97 E CA 0.330 56.770 56.400 0.066 0.000 0.852 97 E CB 0.046 29.739 29.700 -0.011 0.000 0.783 97 E HN 0.784 nan 8.360 nan 0.000 0.505 98 G N 0.448 109.286 108.800 0.064 0.000 2.776 98 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.209 98 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.209 98 G C 0.563 175.499 174.900 0.060 0.000 1.145 98 G CA 0.111 45.238 45.100 0.046 0.000 0.791 98 G HN 0.030 nan 8.290 nan 0.000 0.530 99 I N 0.702 121.334 120.570 0.103 0.000 2.465 99 I HA 0.358 4.528 4.170 -0.001 0.000 0.291 99 I C -0.637 175.574 176.117 0.157 0.000 1.014 99 I CA -0.895 60.462 61.300 0.095 0.000 1.093 99 I CB 2.233 40.267 38.000 0.056 0.000 1.267 99 I HN -0.204 nan 8.210 nan 0.000 0.431 100 K N 5.281 125.745 120.400 0.106 0.000 2.221 100 K HA 0.545 4.865 4.320 -0.001 0.000 0.243 100 K C -0.548 176.112 176.600 0.099 0.000 0.968 100 K CA -0.821 55.533 56.287 0.112 0.000 0.846 100 K CB 2.172 34.703 32.500 0.052 0.000 1.141 100 K HN 0.435 nan 8.250 nan 0.000 0.434 101 V N -0.324 119.651 119.914 0.103 0.000 2.901 101 V HA 0.100 4.219 4.120 -0.001 0.000 0.307 101 V C 0.754 176.876 176.094 0.046 0.000 1.084 101 V CA -0.043 62.298 62.300 0.067 0.000 1.184 101 V CB -0.325 31.534 31.823 0.059 0.000 0.941 101 V HN 0.870 nan 8.190 nan 0.000 0.493 102 R N -0.518 120.006 120.500 0.039 0.000 3.728 102 R HA -0.132 4.207 4.340 -0.001 0.000 0.478 102 R C -0.143 176.176 176.300 0.033 0.000 0.932 102 R CA 1.210 57.333 56.100 0.037 0.000 1.317 102 R CB -1.753 28.568 30.300 0.035 0.000 1.987 102 R HN 0.951 nan 8.270 nan 0.000 0.509 103 D N 0.303 120.721 120.400 0.031 0.000 2.362 103 D HA 0.276 4.916 4.640 -0.001 0.000 0.242 103 D C -0.069 176.243 176.300 0.019 0.000 1.132 103 D CA 0.055 54.070 54.000 0.025 0.000 0.907 103 D CB 1.004 41.821 40.800 0.028 0.000 1.195 103 D HN -0.126 nan 8.370 nan 0.000 0.429 104 V N 2.402 122.323 119.914 0.013 0.000 2.350 104 V HA 0.338 4.457 4.120 -0.001 0.000 0.276 104 V C 0.022 176.120 176.094 0.007 0.000 1.028 104 V CA -0.726 61.577 62.300 0.004 0.000 0.860 104 V CB 1.194 33.012 31.823 -0.008 0.000 0.990 104 V HN 0.383 nan 8.190 nan 0.000 0.453 105 V N 4.029 123.948 119.914 0.010 0.000 2.581 105 V HA 0.706 4.826 4.120 -0.001 0.000 0.303 105 V C -0.486 175.619 176.094 0.020 0.000 1.041 105 V CA -0.705 61.605 62.300 0.016 0.000 0.907 105 V CB 1.839 33.675 31.823 0.021 0.000 0.994 105 V HN 0.641 nan 8.190 nan 0.000 0.442 106 I N 3.612 124.197 120.570 0.025 0.000 2.404 106 I HA 0.582 4.751 4.170 -0.001 0.000 0.293 106 I C 0.922 177.076 176.117 0.062 0.000 0.992 106 I CA -0.550 60.771 61.300 0.035 0.000 1.149 106 I CB 1.930 39.941 38.000 0.018 0.000 1.315 106 I HN 0.884 nan 8.210 nan 0.000 0.446 107 G N 5.745 114.606 108.800 0.102 0.000 2.639 107 G HA2 0.222 4.181 3.960 -0.001 0.000 0.312 107 G HA3 0.222 4.181 3.960 -0.001 0.000 0.312 107 G C 0.622 175.628 174.900 0.176 0.000 0.911 107 G CA -0.393 44.800 45.100 0.155 0.000 1.410 107 G HN 0.753 nan 8.290 nan 0.000 0.469 108 M N 2.304 121.955 119.600 0.086 0.000 2.254 108 M HA 0.112 4.591 4.480 -0.001 0.000 0.265 108 M C 1.163 177.453 176.300 -0.016 0.000 1.066 108 M CA 1.256 56.566 55.300 0.016 0.000 1.123 108 M CB 0.235 32.848 32.600 0.021 0.000 1.388 108 M HN 0.470 nan 8.290 nan 0.000 0.425 109 G N -0.635 108.212 108.800 0.079 0.000 2.658 109 G HA2 0.701 4.660 3.960 -0.001 0.000 0.292 109 G HA3 0.701 4.660 3.960 -0.001 0.000 0.292 109 G C -1.983 173.042 174.900 0.208 0.000 1.320 109 G CA -0.438 44.719 45.100 0.095 0.000 0.933 109 G HN 0.307 nan 8.290 nan 0.000 0.476 110 A N -0.199 122.732 122.820 0.185 0.000 2.446 110 A HA 0.584 4.903 4.320 -0.001 0.000 0.282 110 A C -0.086 177.481 177.584 -0.029 0.000 1.102 110 A CA -0.524 51.553 52.037 0.066 0.000 0.737 110 A CB 0.250 19.227 19.000 -0.038 0.000 1.212 110 A HN 0.935 nan 8.150 nan 0.000 0.434 111 C N 0.755 120.023 119.300 -0.054 0.000 2.563 111 C HA 0.928 5.387 4.460 -0.001 0.000 0.358 111 C C 1.064 175.768 174.990 -0.478 0.000 1.336 111 C CA 0.039 58.985 59.018 -0.120 0.000 2.454 111 C CB 1.086 28.891 27.740 0.108 0.000 2.448 111 C HN 0.981 nan 8.230 nan 0.000 0.670 112 T N -0.636 113.593 114.554 -0.542 0.000 2.827 112 T HA 0.337 4.687 4.350 -0.001 0.000 0.328 112 T C -0.944 173.519 174.700 -0.394 0.000 1.598 112 T CA -0.354 61.300 62.100 -0.744 0.000 1.043 112 T CB 1.198 69.841 68.868 -0.376 0.000 1.447 112 T HN 0.777 nan 8.240 nan 0.000 0.491 113 D N 0.794 121.028 120.400 -0.278 0.000 2.402 113 D HA 0.283 4.922 4.640 -0.001 0.000 0.216 113 D C 0.721 177.007 176.300 -0.024 0.000 1.128 113 D CA -0.214 53.786 54.000 0.001 0.000 0.833 113 D CB 0.339 41.243 40.800 0.173 0.000 0.971 113 D HN 0.312 nan 8.370 nan 0.000 0.503 114 S N -0.072 115.585 115.700 -0.072 0.000 2.669 114 S HA 0.323 4.792 4.470 -0.001 0.000 0.270 114 S C 0.684 175.270 174.600 -0.024 0.000 1.225 114 S CA -0.585 57.589 58.200 -0.043 0.000 0.991 114 S CB 1.560 64.723 63.200 -0.062 0.000 0.987 114 S HN 0.072 nan 8.310 nan 0.000 0.552 115 K N 1.069 121.461 120.400 -0.013 0.000 2.373 115 K HA 0.176 4.495 4.320 -0.001 0.000 0.202 115 K C 1.481 178.080 176.600 -0.003 0.000 1.025 115 K CA 0.362 56.647 56.287 -0.003 0.000 1.115 115 K CB 0.018 32.518 32.500 -0.001 0.000 0.858 115 K HN 0.583 nan 8.250 nan 0.000 0.525 116 V N -0.979 118.928 119.914 -0.011 0.000 2.407 116 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 116 V C 1.394 177.482 176.094 -0.009 0.000 1.055 116 V CA 1.610 63.902 62.300 -0.013 0.000 1.049 116 V CB -0.406 31.404 31.823 -0.021 0.000 0.662 116 V HN 0.248 nan 8.190 nan 0.000 0.455 117 N N 0.654 119.358 118.700 0.007 0.000 2.354 117 N HA 0.007 4.747 4.740 -0.001 0.000 0.179 117 N C 1.979 177.523 175.510 0.058 0.000 1.021 117 N CA 1.269 54.326 53.050 0.012 0.000 0.887 117 N CB -0.386 38.160 38.487 0.098 0.000 0.974 117 N HN 0.565 nan 8.380 nan 0.000 0.437 118 R N 0.470 121.008 120.500 0.062 0.000 2.092 118 R HA 0.122 4.462 4.340 -0.001 0.000 0.231 118 R C 2.047 178.366 176.300 0.032 0.000 1.119 118 R CA 0.652 56.795 56.100 0.071 0.000 0.970 118 R CB -0.162 30.163 30.300 0.043 0.000 0.864 118 R HN 0.207 nan 8.270 nan 0.000 0.440 119 I N 0.392 120.967 120.570 0.010 0.000 2.315 119 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 119 I C 2.179 178.288 176.117 -0.013 0.000 1.117 119 I CA 1.324 62.618 61.300 -0.010 0.000 1.404 119 I CB -0.098 37.894 38.000 -0.014 0.000 1.071 119 I HN 0.121 nan 8.210 nan 0.000 0.419 120 R N -0.446 120.050 120.500 -0.006 0.000 2.153 120 R HA -0.054 4.285 4.340 -0.001 0.000 0.218 120 R C 0.899 177.232 176.300 0.056 0.000 1.072 120 R CA 0.888 56.977 56.100 -0.018 0.000 0.990 120 R CB 0.031 30.279 30.300 -0.087 0.000 0.889 120 R HN 0.161 nan 8.270 nan 0.000 0.452 121 F N 1.332 121.211 119.950 -0.118 0.000 2.908 121 F HA 0.271 4.797 4.527 -0.001 0.000 0.328 121 F C -0.185 175.564 175.800 -0.084 0.000 1.211 121 F CA -0.708 57.246 58.000 -0.075 0.000 1.291 121 F CB -0.033 38.961 39.000 -0.009 0.000 0.962 121 F HN -0.184 nan 8.300 nan 0.000 0.505 122 K N 1.089 121.405 120.400 -0.140 0.000 3.016 122 K HA -0.321 3.998 4.320 -0.001 0.000 0.262 122 K C 0.298 176.657 176.600 -0.403 0.000 1.043 122 K CA 1.139 57.262 56.287 -0.273 0.000 0.761 122 K CB -1.150 31.143 32.500 -0.344 0.000 1.230 122 K HN 0.553 nan 8.250 nan 0.000 0.485 123 D N -1.646 118.640 120.400 -0.191 0.000 3.079 123 D HA -0.172 4.468 4.640 -0.001 0.000 0.214 123 D C -0.125 176.121 176.300 -0.089 0.000 1.145 123 D CA 1.561 55.479 54.000 -0.136 0.000 0.958 123 D CB -0.330 40.388 40.800 -0.138 0.000 1.117 123 D HN 0.541 nan 8.370 nan 0.000 0.416 124 H N -0.009 119.158 119.070 0.161 0.000 2.497 124 H HA 0.439 4.994 4.556 -0.001 0.000 0.348 124 H C -0.002 175.512 175.328 0.310 0.000 1.335 124 H CA -0.232 55.945 56.048 0.216 0.000 1.395 124 H CB 0.289 30.180 29.762 0.214 0.000 1.658 124 H HN -0.035 nan 8.280 nan 0.000 0.613 125 D N 0.881 121.524 120.400 0.405 0.000 2.365 125 D HA 0.092 4.732 4.640 -0.001 0.000 0.237 125 D C -0.482 175.916 176.300 0.163 0.000 1.190 125 D CA -0.002 54.134 54.000 0.227 0.000 0.867 125 D CB -0.407 40.465 40.800 0.119 0.000 1.050 125 D HN 0.215 nan 8.370 nan 0.000 0.491 126 F N 2.103 121.964 119.950 -0.148 0.000 2.411 126 F HA 0.444 4.971 4.527 -0.001 0.000 0.355 126 F C 0.240 175.884 175.800 -0.260 0.000 1.117 126 F CA -1.108 56.579 58.000 -0.522 0.000 1.139 126 F CB 0.798 39.369 39.000 -0.716 0.000 1.120 126 F HN 0.322 nan 8.300 nan 0.000 0.493 127 A N 6.100 128.399 122.820 -0.869 0.000 2.457 127 A HA 0.544 4.863 4.320 -0.001 0.000 0.298 127 A C 0.162 177.177 177.584 -0.949 0.000 1.288 127 A CA -0.139 51.508 52.037 -0.649 0.000 0.956 127 A CB -0.751 17.995 19.000 -0.423 0.000 1.135 127 A HN 1.034 nan 8.150 nan 0.000 0.535 128 A N 3.981 126.517 122.820 -0.474 0.000 2.444 128 A HA 0.503 4.822 4.320 -0.001 0.000 0.287 128 A C 0.285 177.844 177.584 -0.041 0.000 1.195 128 A CA -0.103 51.853 52.037 -0.135 0.000 0.858 128 A CB -0.864 18.244 19.000 0.180 0.000 1.117 128 A HN 1.258 nan 8.150 nan 0.000 0.521 129 I N -0.417 120.005 120.570 -0.247 0.000 2.740 129 I HA 0.854 5.024 4.170 -0.001 0.000 0.303 129 I C 0.327 175.938 176.117 -0.843 0.000 1.044 129 I CA -1.135 59.910 61.300 -0.427 0.000 1.064 129 I CB 2.049 39.872 38.000 -0.295 0.000 1.249 129 I HN 0.500 nan 8.210 nan 0.000 0.433 130 A N 2.689 124.897 122.820 -1.020 0.000 2.327 130 A HA 0.237 4.556 4.320 -0.001 0.000 0.255 130 A C -0.377 177.009 177.584 -0.329 0.000 1.099 130 A CA -0.154 51.373 52.037 -0.850 0.000 0.801 130 A CB 0.137 18.849 19.000 -0.480 0.000 1.062 130 A HN 0.903 nan 8.150 nan 0.000 0.496 131 D N -1.131 119.158 120.400 -0.186 0.000 2.343 131 D HA 0.153 4.792 4.640 -0.001 0.000 0.255 131 D C 0.784 177.064 176.300 -0.033 0.000 1.187 131 D CA 0.012 53.973 54.000 -0.066 0.000 0.875 131 D CB 0.200 40.978 40.800 -0.036 0.000 1.136 131 D HN 0.484 nan 8.370 nan 0.000 0.469 132 Y N 4.776 125.029 120.300 -0.077 0.000 2.128 132 Y HA -0.241 4.309 4.550 -0.001 0.000 0.284 132 Y C 1.729 177.606 175.900 -0.038 0.000 1.154 132 Y CA 1.372 59.437 58.100 -0.059 0.000 1.149 132 Y CB 0.188 38.620 38.460 -0.047 0.000 0.976 132 Y HN 0.341 nan 8.280 nan 0.000 0.505 133 K N 0.150 120.407 120.400 -0.238 0.000 2.147 133 K HA -0.175 4.145 4.320 -0.001 0.000 0.205 133 K C 2.023 178.480 176.600 -0.238 0.000 1.049 133 K CA 1.837 57.947 56.287 -0.296 0.000 0.936 133 K CB -0.402 32.052 32.500 -0.077 0.000 0.722 133 K HN 0.540 nan 8.250 nan 0.000 0.446 134 M N 0.124 119.630 119.600 -0.156 0.000 2.200 134 M HA -0.122 4.357 4.480 -0.001 0.000 0.265 134 M C 2.235 178.454 176.300 -0.135 0.000 1.066 134 M CA 0.983 56.216 55.300 -0.112 0.000 1.127 134 M CB -0.286 32.277 32.600 -0.061 0.000 1.379 134 M HN -0.176 nan 8.290 nan 0.000 0.420 135 V N 0.868 120.679 119.914 -0.172 0.000 2.287 135 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 135 V C 2.388 178.367 176.094 -0.191 0.000 1.053 135 V CA 1.990 64.201 62.300 -0.149 0.000 1.027 135 V CB -0.738 31.013 31.823 -0.121 0.000 0.646 135 V HN 0.473 nan 8.190 nan 0.000 0.447 136 K N -0.014 120.176 120.400 -0.350 0.000 2.026 136 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 136 K C 2.217 178.711 176.600 -0.176 0.000 1.048 136 K CA 1.533 57.631 56.287 -0.315 0.000 0.929 136 K CB -0.340 31.833 32.500 -0.544 0.000 0.713 136 K HN 0.423 nan 8.250 nan 0.000 0.439 137 A N 1.042 123.766 122.820 -0.161 0.000 1.902 137 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 137 A C 2.313 179.853 177.584 -0.074 0.000 1.181 137 A CA 1.967 53.948 52.037 -0.094 0.000 0.623 137 A CB -0.800 18.154 19.000 -0.077 0.000 0.818 137 A HN 0.489 nan 8.150 nan 0.000 0.443 138 A N -0.711 122.062 122.820 -0.079 0.000 1.930 138 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 138 A C 2.083 179.635 177.584 -0.053 0.000 1.175 138 A CA 1.701 53.700 52.037 -0.063 0.000 0.627 138 A CB -0.444 18.521 19.000 -0.059 0.000 0.815 138 A HN 0.560 nan 8.150 nan 0.000 0.443 139 E N 0.249 120.414 120.200 -0.058 0.000 2.077 139 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 139 E C 1.708 178.290 176.600 -0.031 0.000 0.989 139 E CA 1.388 57.764 56.400 -0.040 0.000 0.800 139 E CB -0.138 29.539 29.700 -0.039 0.000 0.746 139 E HN 0.675 nan 8.360 nan 0.000 0.452 140 E N 0.448 120.626 120.200 -0.038 0.000 2.072 140 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 140 E C 2.080 178.670 176.600 -0.017 0.000 0.982 140 E CA 0.899 57.285 56.400 -0.024 0.000 0.803 140 E CB -0.359 29.325 29.700 -0.025 0.000 0.755 140 E HN 0.290 nan 8.360 nan 0.000 0.453 141 A N 1.887 124.694 122.820 -0.022 0.000 1.940 141 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 141 A C 2.440 180.016 177.584 -0.014 0.000 1.176 141 A CA 2.082 54.110 52.037 -0.015 0.000 0.631 141 A CB -0.525 18.460 19.000 -0.025 0.000 0.814 141 A HN 0.281 nan 8.150 nan 0.000 0.446 142 A N -0.677 122.131 122.820 -0.020 0.000 1.968 142 A HA -0.026 4.293 4.320 -0.001 0.000 0.217 142 A C 2.040 179.621 177.584 -0.006 0.000 1.169 142 A CA 2.057 54.085 52.037 -0.015 0.000 0.638 142 A CB -0.312 18.676 19.000 -0.019 0.000 0.812 142 A HN 0.404 nan 8.150 nan 0.000 0.446 143 K N 0.532 120.929 120.400 -0.005 0.000 2.057 143 K HA 0.035 4.355 4.320 -0.001 0.000 0.207 143 K C 1.921 178.523 176.600 0.003 0.000 1.049 143 K CA 1.578 57.865 56.287 0.000 0.000 0.931 143 K CB -0.619 31.880 32.500 -0.000 0.000 0.714 143 K HN 0.308 nan 8.250 nan 0.000 0.440 144 A N 0.440 123.262 122.820 0.004 0.000 2.070 144 A HA -0.108 4.211 4.320 -0.001 0.000 0.220 144 A C 1.773 179.364 177.584 0.012 0.000 1.159 144 A CA 1.424 53.466 52.037 0.008 0.000 0.656 144 A CB -0.328 18.678 19.000 0.010 0.000 0.800 144 A HN 0.311 nan 8.150 nan 0.000 0.453 145 R N -1.745 118.761 120.500 0.011 0.000 2.393 145 R HA 0.239 4.578 4.340 -0.001 0.000 0.244 145 R C 1.175 177.483 176.300 0.013 0.000 0.920 145 R CA 0.485 56.594 56.100 0.015 0.000 1.076 145 R CB 0.099 30.408 30.300 0.014 0.000 1.119 145 R HN 0.624 nan 8.270 nan 0.000 0.524 146 G N 1.598 110.404 108.800 0.010 0.000 2.162 146 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.260 146 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.260 146 G C 0.191 175.096 174.900 0.009 0.000 0.976 146 G CA -0.012 45.094 45.100 0.010 0.000 0.655 146 G HN 0.259 nan 8.290 nan 0.000 0.533 147 I N 1.043 121.617 120.570 0.007 0.000 2.342 147 I HA 0.318 4.488 4.170 -0.001 0.000 0.291 147 I C 0.033 176.152 176.117 0.003 0.000 1.010 147 I CA -0.528 60.775 61.300 0.005 0.000 1.308 147 I CB 1.300 39.300 38.000 0.000 0.000 1.400 147 I HN 0.125 nan 8.210 nan 0.000 0.488 148 D N 6.735 127.138 120.400 0.006 0.000 2.359 148 D HA 0.358 4.997 4.640 -0.001 0.000 0.230 148 D C -0.503 175.802 176.300 0.007 0.000 1.118 148 D CA -0.388 53.616 54.000 0.007 0.000 0.844 148 D CB 1.050 41.855 40.800 0.009 0.000 1.059 148 D HN 0.273 nan 8.370 nan 0.000 0.493 149 V N 1.626 121.543 119.914 0.005 0.000 2.617 149 V HA 0.597 4.716 4.120 -0.001 0.000 0.298 149 V C -0.291 175.810 176.094 0.011 0.000 1.048 149 V CA -0.845 61.458 62.300 0.005 0.000 0.964 149 V CB 1.684 33.506 31.823 -0.002 0.000 1.004 149 V HN 0.287 nan 8.190 nan 0.000 0.466 150 K N 3.430 123.838 120.400 0.015 0.000 2.264 150 K HA 0.530 4.849 4.320 -0.001 0.000 0.277 150 K C -0.814 175.800 176.600 0.023 0.000 1.067 150 K CA -0.411 55.888 56.287 0.020 0.000 0.900 150 K CB 1.453 33.967 32.500 0.023 0.000 1.124 150 K HN 0.643 nan 8.250 nan 0.000 0.469 151 V N 2.352 122.281 119.914 0.025 0.000 2.383 151 V HA 0.689 4.809 4.120 -0.001 0.000 0.275 151 V C 0.878 176.994 176.094 0.037 0.000 1.036 151 V CA -0.292 62.025 62.300 0.030 0.000 0.889 151 V CB 0.900 32.739 31.823 0.027 0.000 0.985 151 V HN 0.978 nan 8.190 nan 0.000 0.459 152 G N 4.122 112.950 108.800 0.046 0.000 2.529 152 G HA2 0.207 4.166 3.960 -0.001 0.000 0.238 152 G HA3 0.207 4.166 3.960 -0.001 0.000 0.238 152 G C -1.289 173.651 174.900 0.067 0.000 1.207 152 G CA -0.641 44.490 45.100 0.052 0.000 0.928 152 G HN 0.421 nan 8.290 nan 0.000 0.495 153 N N 0.921 119.666 118.700 0.076 0.000 2.422 153 N HA 0.541 5.281 4.740 -0.001 0.000 0.266 153 N C -0.095 175.478 175.510 0.105 0.000 1.007 153 N CA -0.167 52.938 53.050 0.092 0.000 0.941 153 N CB 1.191 39.739 38.487 0.101 0.000 1.115 153 N HN 0.352 nan 8.380 nan 0.000 0.492 154 L N 1.512 122.796 121.223 0.102 0.000 2.439 154 L HA 0.481 4.821 4.340 -0.001 0.000 0.259 154 L C -0.212 176.741 176.870 0.140 0.000 1.129 154 L CA -0.758 54.141 54.840 0.098 0.000 0.803 154 L CB 0.678 42.764 42.059 0.044 0.000 1.161 154 L HN 0.383 nan 8.230 nan 0.000 0.462 155 F N 0.169 120.129 119.950 0.016 0.000 2.460 155 F HA 0.357 4.883 4.527 -0.001 0.000 0.341 155 F C -0.342 175.461 175.800 0.006 0.000 1.130 155 F CA -0.491 57.519 58.000 0.016 0.000 0.962 155 F CB 1.515 40.537 39.000 0.036 0.000 1.171 155 F HN 0.235 nan 8.300 nan 0.000 0.436 156 S N 5.664 121.074 115.700 -0.484 0.000 2.404 156 S HA 0.694 5.163 4.470 -0.001 0.000 0.309 156 S C 0.065 174.454 174.600 -0.353 0.000 1.076 156 S CA -0.579 57.443 58.200 -0.298 0.000 1.095 156 S CB 0.661 63.695 63.200 -0.277 0.000 0.972 156 S HN 0.809 nan 8.310 nan 0.000 0.484 157 A N 2.647 125.469 122.820 0.003 0.000 2.316 157 A HA 0.458 4.777 4.320 -0.001 0.000 0.284 157 A C 1.074 178.699 177.584 0.069 0.000 1.115 157 A CA -0.503 51.628 52.037 0.157 0.000 0.812 157 A CB 0.346 19.519 19.000 0.287 0.000 1.064 157 A HN 0.716 nan 8.150 nan 0.000 0.489 158 E N 0.927 121.168 120.200 0.068 0.000 2.190 158 E HA 0.078 4.427 4.350 -0.001 0.000 0.191 158 E C -0.273 176.383 176.600 0.093 0.000 0.978 158 E CA 0.748 57.181 56.400 0.054 0.000 0.839 158 E CB 0.065 29.786 29.700 0.035 0.000 0.787 158 E HN 0.629 nan 8.360 nan 0.000 0.473 159 L N 1.303 122.592 121.223 0.110 0.000 2.294 159 L HA 0.235 4.575 4.340 -0.001 0.000 0.283 159 L C 0.825 177.785 176.870 0.150 0.000 1.015 159 L CA -0.570 54.354 54.840 0.140 0.000 0.831 159 L CB 1.084 43.213 42.059 0.117 0.000 1.217 159 L HN -0.053 nan 8.230 nan 0.000 0.420 160 F N 3.361 123.319 119.950 0.013 0.000 2.095 160 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 160 F C 0.727 176.409 175.800 -0.196 0.000 1.104 160 F CA 1.298 59.224 58.000 -0.123 0.000 1.232 160 F CB 0.091 38.927 39.000 -0.274 0.000 0.987 160 F HN 0.295 nan 8.300 nan 0.000 0.475 161 Y N 1.223 121.676 120.300 0.255 0.000 2.724 161 Y HA 0.187 4.736 4.550 -0.001 0.000 0.332 161 Y C 0.717 176.660 175.900 0.072 0.000 1.276 161 Y CA -0.597 57.588 58.100 0.141 0.000 1.597 161 Y CB -0.323 38.259 38.460 0.203 0.000 1.584 161 Y HN -0.203 nan 8.280 nan 0.000 0.478 162 T N 3.985 118.600 114.554 0.103 0.000 2.928 162 T HA 0.031 4.380 4.350 -0.001 0.000 0.305 162 T C -0.900 173.824 174.700 0.040 0.000 1.035 162 T CA -1.169 60.952 62.100 0.034 0.000 1.145 162 T CB 0.695 69.499 68.868 -0.107 0.000 0.963 162 T HN 0.437 nan 8.240 nan 0.000 0.545 163 P HA 0.184 nan 4.420 nan 0.000 0.240 163 P C -0.167 177.118 177.300 -0.024 0.000 1.190 163 P CA 0.412 63.520 63.100 0.014 0.000 0.781 163 P CB 0.304 32.014 31.700 0.017 0.000 0.931 164 D N 0.741 121.095 120.400 -0.077 0.000 2.412 164 D HA 0.166 4.805 4.640 -0.001 0.000 0.276 164 D C -1.786 174.375 176.300 -0.232 0.000 1.196 164 D CA -2.165 51.763 54.000 -0.119 0.000 0.905 164 D CB 0.969 41.699 40.800 -0.116 0.000 1.081 164 D HN -0.065 nan 8.370 nan 0.000 0.502 165 P HA -0.076 nan 4.420 nan 0.000 0.233 165 P C 1.221 178.433 177.300 -0.148 0.000 1.167 165 P CA 0.469 63.468 63.100 -0.168 0.000 0.770 165 P CB 0.140 31.887 31.700 0.078 0.000 0.837 166 S N -0.957 114.673 115.700 -0.117 0.000 2.474 166 S HA -0.110 4.359 4.470 -0.001 0.000 0.235 166 S C 1.891 176.411 174.600 -0.134 0.000 0.997 166 S CA 0.617 58.772 58.200 -0.074 0.000 0.949 166 S CB -1.017 62.154 63.200 -0.050 0.000 0.766 166 S HN -0.068 nan 8.310 nan 0.000 0.517 167 M N 1.245 120.675 119.600 -0.284 0.000 2.279 167 M HA 0.188 4.668 4.480 -0.001 0.000 0.264 167 M C 1.233 177.326 176.300 -0.345 0.000 1.062 167 M CA 1.233 56.325 55.300 -0.348 0.000 1.099 167 M CB -0.956 31.357 32.600 -0.479 0.000 1.394 167 M HN 0.414 nan 8.290 nan 0.000 0.426 168 F N -0.053 119.804 119.950 -0.156 0.000 2.293 168 F HA -0.157 4.369 4.527 -0.001 0.000 0.300 168 F C 1.526 177.269 175.800 -0.095 0.000 1.086 168 F CA 1.017 58.923 58.000 -0.156 0.000 1.375 168 F CB -0.556 38.369 39.000 -0.124 0.000 1.045 168 F HN 0.228 nan 8.300 nan 0.000 0.516 169 D N -0.236 120.220 120.400 0.092 0.000 2.224 169 D HA -0.109 4.530 4.640 -0.001 0.000 0.205 169 D C 2.178 178.509 176.300 0.052 0.000 0.965 169 D CA 0.671 54.709 54.000 0.064 0.000 0.852 169 D CB -0.102 40.726 40.800 0.046 0.000 0.947 169 D HN 0.052 nan 8.370 nan 0.000 0.494 170 V N 0.501 120.436 119.914 0.036 0.000 2.379 170 V HA -0.205 3.915 4.120 -0.001 0.000 0.245 170 V C 2.197 178.381 176.094 0.150 0.000 1.044 170 V CA 1.307 63.666 62.300 0.097 0.000 1.036 170 V CB -0.364 31.473 31.823 0.022 0.000 0.664 170 V HN 0.253 nan 8.190 nan 0.000 0.453 171 M N 0.120 119.737 119.600 0.029 0.000 2.159 171 M HA -0.169 4.311 4.480 -0.001 0.000 0.263 171 M C 2.105 178.461 176.300 0.095 0.000 1.063 171 M CA 2.095 57.418 55.300 0.038 0.000 1.110 171 M CB -0.602 31.954 32.600 -0.072 0.000 1.374 171 M HN 0.380 nan 8.290 nan 0.000 0.411 172 D N 1.033 121.475 120.400 0.070 0.000 2.084 172 D HA -0.219 4.421 4.640 -0.001 0.000 0.194 172 D C 1.846 178.162 176.300 0.026 0.000 0.990 172 D CA 1.640 55.670 54.000 0.051 0.000 0.826 172 D CB -0.174 40.655 40.800 0.050 0.000 0.971 172 D HN 0.284 nan 8.370 nan 0.000 0.453 173 K N -1.096 119.308 120.400 0.007 0.000 2.103 173 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 173 K C 1.431 177.862 176.600 -0.281 0.000 1.048 173 K CA 1.128 57.335 56.287 -0.133 0.000 0.930 173 K CB -0.368 32.038 32.500 -0.157 0.000 0.716 173 K HN 0.268 nan 8.250 nan 0.000 0.444 174 Y N -0.032 120.275 120.300 0.012 0.000 2.470 174 Y HA 0.212 4.761 4.550 -0.001 0.000 0.284 174 Y C 1.174 177.089 175.900 0.026 0.000 1.188 174 Y CA 0.435 58.547 58.100 0.019 0.000 1.269 174 Y CB 0.772 39.247 38.460 0.025 0.000 1.094 174 Y HN 0.381 nan 8.280 nan 0.000 0.518 175 G N 0.601 109.453 108.800 0.087 0.000 2.147 175 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.244 175 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.244 175 G C -0.041 174.911 174.900 0.086 0.000 1.005 175 G CA -0.210 44.931 45.100 0.069 0.000 0.713 175 G HN 0.185 nan 8.290 nan 0.000 0.515 176 I N 0.747 121.381 120.570 0.107 0.000 2.752 176 I HA 0.140 4.309 4.170 -0.001 0.000 0.289 176 I C 2.000 178.158 176.117 0.068 0.000 1.197 176 I CA 0.944 62.309 61.300 0.108 0.000 1.432 176 I CB 1.294 39.372 38.000 0.131 0.000 1.359 176 I HN 0.429 nan 8.210 nan 0.000 0.571 177 V N 3.232 123.184 119.914 0.064 0.000 3.052 177 V HA 0.507 4.627 4.120 -0.001 0.000 0.254 177 V C 0.816 176.918 176.094 0.014 0.000 1.100 177 V CA 0.974 63.296 62.300 0.037 0.000 1.112 177 V CB -0.787 31.060 31.823 0.039 0.000 0.738 177 V HN 0.881 nan 8.190 nan 0.000 0.469 178 G N -0.748 108.072 108.800 0.033 0.000 2.556 178 G HA2 0.475 4.434 3.960 -0.001 0.000 0.294 178 G HA3 0.475 4.434 3.960 -0.001 0.000 0.294 178 G C -1.618 173.320 174.900 0.063 0.000 1.516 178 G CA 0.082 45.188 45.100 0.010 0.000 0.824 178 G HN 0.977 nan 8.290 nan 0.000 0.535 179 V N 0.468 120.409 119.914 0.045 0.000 2.370 179 V HA 0.889 5.008 4.120 -0.001 0.000 0.283 179 V C -0.063 176.088 176.094 0.094 0.000 1.023 179 V CA -0.100 62.277 62.300 0.127 0.000 0.857 179 V CB 0.852 32.784 31.823 0.182 0.000 0.985 179 V HN 1.172 nan 8.190 nan 0.000 0.443 180 E N 5.824 126.089 120.200 0.109 0.000 2.475 180 E HA 0.606 4.955 4.350 -0.001 0.000 0.221 180 E C -0.137 176.506 176.600 0.072 0.000 0.793 180 E CA -0.714 55.732 56.400 0.077 0.000 0.922 180 E CB 1.278 31.004 29.700 0.042 0.000 1.778 180 E HN 0.443 nan 8.360 nan 0.000 0.392 181 M N -0.122 119.503 119.600 0.041 0.000 2.268 181 M HA 0.227 4.706 4.480 -0.001 0.000 0.355 181 M C 0.135 176.405 176.300 -0.049 0.000 0.938 181 M CA 0.017 55.329 55.300 0.020 0.000 1.025 181 M CB 0.952 33.598 32.600 0.076 0.000 1.773 181 M HN 0.599 nan 8.290 nan 0.000 0.613 182 E N -0.156 119.984 120.200 -0.099 0.000 2.568 182 E HA 0.307 4.656 4.350 -0.001 0.000 0.220 182 E C 1.449 177.887 176.600 -0.270 0.000 0.869 182 E CA 0.675 56.964 56.400 -0.185 0.000 1.268 182 E CB -0.127 29.419 29.700 -0.257 0.000 1.252 182 E HN 0.202 nan 8.360 nan 0.000 0.606 183 A N 2.438 125.072 122.820 -0.311 0.000 1.873 183 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 183 A C 2.513 179.722 177.584 -0.626 0.000 1.193 183 A CA 2.790 54.492 52.037 -0.560 0.000 0.629 183 A CB -0.918 17.773 19.000 -0.515 0.000 0.826 183 A HN 0.329 nan 8.150 nan 0.000 0.447 184 A N -0.852 121.756 122.820 -0.354 0.000 1.978 184 A HA 0.099 4.419 4.320 -0.001 0.000 0.220 184 A C 2.346 179.862 177.584 -0.114 0.000 1.170 184 A CA 2.009 53.931 52.037 -0.192 0.000 0.636 184 A CB -1.232 17.674 19.000 -0.156 0.000 0.810 184 A HN 0.780 nan 8.150 nan 0.000 0.448 185 G N -0.270 108.441 108.800 -0.149 0.000 2.408 185 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.215 185 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.215 185 G C 1.496 176.352 174.900 -0.075 0.000 1.156 185 G CA 0.931 45.975 45.100 -0.093 0.000 0.793 185 G HN 0.465 nan 8.290 nan 0.000 0.535 186 I N -0.456 120.024 120.570 -0.150 0.000 2.179 186 I HA -0.165 4.004 4.170 -0.001 0.000 0.242 186 I C 2.450 178.627 176.117 0.099 0.000 1.088 186 I CA 1.038 62.288 61.300 -0.084 0.000 1.357 186 I CB -0.294 37.603 38.000 -0.171 0.000 1.051 186 I HN 0.221 nan 8.210 nan 0.000 0.409 187 Y N 0.435 120.744 120.300 0.015 0.000 2.224 187 Y HA -0.195 4.354 4.550 -0.001 0.000 0.289 187 Y C 2.667 178.644 175.900 0.127 0.000 1.146 187 Y CA 0.366 58.505 58.100 0.064 0.000 1.182 187 Y CB -0.643 37.847 38.460 0.050 0.000 0.983 187 Y HN 0.219 nan 8.280 nan 0.000 0.524 188 G N -0.197 108.751 108.800 0.247 0.000 2.402 188 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.216 188 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.216 188 G C 1.669 176.616 174.900 0.079 0.000 1.162 188 G CA 1.078 46.257 45.100 0.131 0.000 0.777 188 G HN 0.227 nan 8.290 nan 0.000 0.539 189 V N 1.664 121.639 119.914 0.102 0.000 2.295 189 V HA -0.134 3.985 4.120 -0.001 0.000 0.246 189 V C 3.339 179.552 176.094 0.198 0.000 1.049 189 V CA 1.997 64.386 62.300 0.149 0.000 1.024 189 V CB -0.911 30.952 31.823 0.068 0.000 0.648 189 V HN 0.461 nan 8.190 nan 0.000 0.447 190 A N -0.047 122.869 122.820 0.161 0.000 1.940 190 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 190 A C 2.377 180.050 177.584 0.149 0.000 1.176 190 A CA 2.183 54.313 52.037 0.155 0.000 0.631 190 A CB -0.671 18.421 19.000 0.153 0.000 0.814 190 A HN 0.582 nan 8.150 nan 0.000 0.446 191 A N -0.605 122.301 122.820 0.144 0.000 1.930 191 A HA -0.080 4.239 4.320 -0.001 0.000 0.215 191 A C 2.007 179.607 177.584 0.028 0.000 1.176 191 A CA 1.539 53.642 52.037 0.109 0.000 0.632 191 A CB -0.443 18.670 19.000 0.189 0.000 0.819 191 A HN 0.657 nan 8.150 nan 0.000 0.445 192 E N -1.367 118.833 120.200 -0.000 0.000 2.110 192 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 192 E C 0.953 177.430 176.600 -0.205 0.000 0.988 192 E CA 1.258 57.588 56.400 -0.117 0.000 0.804 192 E CB -0.170 29.457 29.700 -0.121 0.000 0.745 192 E HN 0.760 nan 8.360 nan 0.000 0.458 193 Y N -0.991 119.309 120.300 -0.001 0.000 2.485 193 Y HA 0.287 4.836 4.550 -0.001 0.000 0.260 193 Y C 1.189 177.099 175.900 0.016 0.000 1.173 193 Y CA 0.234 58.338 58.100 0.006 0.000 1.252 193 Y CB 1.341 39.805 38.460 0.007 0.000 1.123 193 Y HN 0.217 nan 8.280 nan 0.000 0.524 194 G N 0.429 109.300 108.800 0.117 0.000 2.160 194 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.251 194 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.251 194 G C 0.312 175.268 174.900 0.094 0.000 1.008 194 G CA 0.138 45.291 45.100 0.087 0.000 0.724 194 G HN 0.608 nan 8.290 nan 0.000 0.514 195 A N -0.834 122.052 122.820 0.110 0.000 2.298 195 A HA 0.910 5.229 4.320 -0.001 0.000 0.302 195 A C 0.315 177.942 177.584 0.073 0.000 1.177 195 A CA -0.267 51.821 52.037 0.085 0.000 0.912 195 A CB 0.920 19.969 19.000 0.082 0.000 1.331 195 A HN 0.399 nan 8.150 nan 0.000 0.504 196 K N -0.762 119.673 120.400 0.058 0.000 2.324 196 K HA 0.686 5.006 4.320 -0.001 0.000 0.253 196 K C -0.784 175.848 176.600 0.054 0.000 0.932 196 K CA -0.227 56.087 56.287 0.043 0.000 0.799 196 K CB 2.276 34.793 32.500 0.028 0.000 1.154 196 K HN 0.897 nan 8.250 nan 0.000 0.425 197 A N 2.177 125.032 122.820 0.058 0.000 2.566 197 A HA 0.859 5.179 4.320 -0.001 0.000 0.292 197 A C -2.032 175.628 177.584 0.127 0.000 1.112 197 A CA -0.656 51.455 52.037 0.123 0.000 0.707 197 A CB 1.465 20.607 19.000 0.237 0.000 1.302 197 A HN 0.518 nan 8.150 nan 0.000 0.409 198 L N 0.167 121.512 121.223 0.203 0.000 2.513 198 L HA 0.790 5.130 4.340 -0.001 0.000 0.261 198 L C -0.599 176.395 176.870 0.206 0.000 0.945 198 L CA 0.071 55.033 54.840 0.203 0.000 0.848 198 L CB 1.916 44.012 42.059 0.061 0.000 1.334 198 L HN 1.357 nan 8.230 nan 0.000 0.407 199 A N 6.081 129.045 122.820 0.239 0.000 2.304 199 A HA 0.836 5.155 4.320 -0.001 0.000 0.314 199 A C -0.930 176.696 177.584 0.070 0.000 1.187 199 A CA -0.402 51.689 52.037 0.091 0.000 0.810 199 A CB 0.418 19.402 19.000 -0.026 0.000 1.183 199 A HN 0.620 nan 8.150 nan 0.000 0.487 200 I N 1.200 121.788 120.570 0.029 0.000 2.493 200 I HA 0.537 4.707 4.170 -0.001 0.000 0.298 200 I C -0.498 175.622 176.117 0.005 0.000 0.998 200 I CA -0.539 60.765 61.300 0.006 0.000 1.137 200 I CB 1.861 39.843 38.000 -0.031 0.000 1.310 200 I HN 0.543 nan 8.210 nan 0.000 0.445 201 C N 2.667 121.972 119.300 0.008 0.000 2.994 201 C HA 0.590 5.049 4.460 -0.001 0.000 0.305 201 C C 0.208 175.208 174.990 0.016 0.000 1.251 201 C CA -0.463 58.567 59.018 0.019 0.000 1.478 201 C CB 2.278 30.034 27.740 0.026 0.000 1.922 201 C HN 0.778 nan 8.230 nan 0.000 0.472 202 T N 1.139 115.713 114.554 0.034 0.000 2.823 202 T HA 0.566 4.915 4.350 -0.001 0.000 0.279 202 T C -0.762 173.959 174.700 0.035 0.000 0.998 202 T CA -0.224 61.898 62.100 0.038 0.000 0.994 202 T CB 0.720 69.627 68.868 0.066 0.000 0.960 202 T HN 0.482 nan 8.240 nan 0.000 0.448 203 V N 5.908 125.837 119.914 0.024 0.000 2.387 203 V HA 0.189 4.308 4.120 -0.001 0.000 0.260 203 V C 1.435 177.540 176.094 0.019 0.000 1.054 203 V CA 0.094 62.400 62.300 0.010 0.000 0.967 203 V CB 0.456 32.281 31.823 0.004 0.000 1.036 203 V HN 1.084 nan 8.190 nan 0.000 0.481 204 S N 1.665 117.374 115.700 0.014 0.000 2.503 204 S HA 0.280 4.749 4.470 -0.001 0.000 0.217 204 S C 0.578 175.184 174.600 0.010 0.000 0.999 204 S CA 0.447 58.657 58.200 0.018 0.000 0.914 204 S CB -0.098 63.113 63.200 0.019 0.000 0.782 204 S HN 0.939 nan 8.310 nan 0.000 0.520 205 D N -0.130 120.265 120.400 -0.008 0.000 2.717 205 D HA 0.433 5.073 4.640 -0.001 0.000 0.223 205 D C -1.622 174.654 176.300 -0.040 0.000 1.240 205 D CA -0.699 53.296 54.000 -0.009 0.000 0.801 205 D CB 0.591 41.378 40.800 -0.022 0.000 1.556 205 D HN 0.271 nan 8.370 nan 0.000 0.462 206 H N 1.594 120.625 119.070 -0.066 0.000 2.597 206 H HA 0.377 4.932 4.556 -0.001 0.000 0.303 206 H C 0.947 176.198 175.328 -0.128 0.000 1.057 206 H CA -0.251 55.745 56.048 -0.085 0.000 1.261 206 H CB 1.171 30.898 29.762 -0.059 0.000 1.397 206 H HN 0.510 nan 8.280 nan 0.000 0.461 207 I N 3.156 123.601 120.570 -0.208 0.000 2.286 207 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 207 I C 2.582 178.634 176.117 -0.109 0.000 1.115 207 I CA 1.128 62.263 61.300 -0.274 0.000 1.392 207 I CB 0.055 37.674 38.000 -0.635 0.000 1.065 207 I HN 0.425 nan 8.210 nan 0.000 0.418 208 K N 0.500 120.956 120.400 0.093 0.000 2.186 208 K HA -0.093 4.226 4.320 -0.001 0.000 0.202 208 K C 1.886 178.530 176.600 0.073 0.000 1.052 208 K CA 1.732 58.088 56.287 0.114 0.000 0.965 208 K CB 0.123 32.730 32.500 0.177 0.000 0.746 208 K HN 0.398 nan 8.250 nan 0.000 0.457 209 T N -3.756 110.836 114.554 0.064 0.000 3.054 209 T HA 0.202 4.551 4.350 -0.001 0.000 0.255 209 T C 1.046 175.721 174.700 -0.043 0.000 1.035 209 T CA 0.436 62.478 62.100 -0.098 0.000 0.941 209 T CB 0.617 69.297 68.868 -0.313 0.000 1.026 209 T HN 0.294 nan 8.240 nan 0.000 0.533 210 G N 1.420 110.226 108.800 0.009 0.000 2.179 210 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.257 210 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.257 210 G C -0.198 174.706 174.900 0.006 0.000 1.010 210 G CA -0.021 45.080 45.100 0.002 0.000 0.736 210 G HN 0.581 nan 8.290 nan 0.000 0.513 211 E N 0.393 120.606 120.200 0.022 0.000 2.338 211 E HA 0.605 4.955 4.350 -0.001 0.000 0.272 211 E C 0.655 177.275 176.600 0.034 0.000 1.029 211 E CA 0.852 57.265 56.400 0.021 0.000 0.872 211 E CB 1.135 30.847 29.700 0.020 0.000 1.015 211 E HN 0.924 nan 8.360 nan 0.000 0.417 212 Q N 0.743 120.554 119.800 0.019 0.000 2.552 212 Q HA 0.739 5.079 4.340 -0.001 0.000 0.289 212 Q C -0.241 175.769 176.000 0.016 0.000 1.097 212 Q CA -0.783 55.031 55.803 0.017 0.000 0.812 212 Q CB 1.508 30.253 28.738 0.012 0.000 1.460 212 Q HN 0.615 nan 8.270 nan 0.000 0.452 213 T N -3.266 111.297 114.554 0.015 0.000 2.916 213 T HA 0.787 5.136 4.350 -0.001 0.000 0.305 213 T C 0.629 175.334 174.700 0.009 0.000 1.119 213 T CA 0.076 62.185 62.100 0.014 0.000 1.008 213 T CB 0.895 69.775 68.868 0.020 0.000 1.129 213 T HN 1.516 nan 8.240 nan 0.000 0.480 214 T N 0.342 114.901 114.554 0.008 0.000 2.663 214 T HA 0.543 4.892 4.350 -0.001 0.000 0.325 214 T C 1.748 176.447 174.700 -0.002 0.000 1.059 214 T CA 0.277 62.379 62.100 0.003 0.000 1.039 214 T CB -0.646 68.225 68.868 0.005 0.000 0.996 214 T HN 1.097 nan 8.240 nan 0.000 0.539 215 S N -0.231 115.463 115.700 -0.010 0.000 2.446 215 S HA 0.316 4.785 4.470 -0.001 0.000 0.225 215 S C 2.288 176.879 174.600 -0.016 0.000 1.016 215 S CA 1.488 59.674 58.200 -0.024 0.000 0.943 215 S CB -0.738 62.440 63.200 -0.036 0.000 0.786 215 S HN 1.040 nan 8.310 nan 0.000 0.508 216 E N 0.692 120.891 120.200 -0.002 0.000 2.028 216 E HA -0.024 4.326 4.350 -0.001 0.000 0.191 216 E C 2.090 178.706 176.600 0.026 0.000 0.988 216 E CA 1.984 58.391 56.400 0.012 0.000 0.799 216 E CB -1.734 27.975 29.700 0.014 0.000 0.755 216 E HN 0.854 nan 8.360 nan 0.000 0.447 217 E N 0.484 120.699 120.200 0.025 0.000 2.085 217 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 217 E C 2.142 178.770 176.600 0.047 0.000 0.994 217 E CA 1.680 58.101 56.400 0.035 0.000 0.801 217 E CB -0.589 29.128 29.700 0.027 0.000 0.743 217 E HN 0.535 nan 8.360 nan 0.000 0.453 218 R N -0.660 119.861 120.500 0.035 0.000 2.096 218 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 218 R C 2.677 179.021 176.300 0.073 0.000 1.127 218 R CA 1.844 57.970 56.100 0.042 0.000 0.968 218 R CB -0.134 30.168 30.300 0.002 0.000 0.861 218 R HN 0.504 nan 8.270 nan 0.000 0.440 219 Q N 0.307 120.135 119.800 0.046 0.000 2.046 219 Q HA -0.124 4.215 4.340 -0.001 0.000 0.200 219 Q C 1.305 177.428 176.000 0.204 0.000 0.975 219 Q CA 2.273 58.124 55.803 0.079 0.000 0.836 219 Q CB -0.062 28.696 28.738 0.034 0.000 0.896 219 Q HN 0.487 nan 8.270 nan 0.000 0.428 220 N N -1.172 117.615 118.700 0.144 0.000 2.084 220 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 220 N C 1.663 177.258 175.510 0.143 0.000 1.030 220 N CA 1.447 54.583 53.050 0.143 0.000 0.849 220 N CB -0.301 38.242 38.487 0.094 0.000 1.012 220 N HN 0.252 nan 8.380 nan 0.000 0.423 221 T N 0.239 114.867 114.554 0.124 0.000 2.821 221 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 221 T C 1.535 176.304 174.700 0.113 0.000 1.046 221 T CA 0.833 62.991 62.100 0.097 0.000 1.139 221 T CB -0.383 68.531 68.868 0.077 0.000 0.871 221 T HN 0.239 nan 8.240 nan 0.000 0.454 222 F N 1.922 121.888 119.950 0.028 0.000 2.134 222 F HA -0.023 4.503 4.527 -0.001 0.000 0.299 222 F C 2.061 177.891 175.800 0.051 0.000 1.097 222 F CA 1.842 59.855 58.000 0.022 0.000 1.264 222 F CB -0.589 38.417 39.000 0.010 0.000 1.001 222 F HN 0.263 nan 8.300 nan 0.000 0.479 223 N N -0.119 118.725 118.700 0.240 0.000 2.149 223 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 223 N C 2.026 177.558 175.510 0.036 0.000 1.019 223 N CA 1.218 54.417 53.050 0.249 0.000 0.857 223 N CB -0.335 38.396 38.487 0.406 0.000 0.997 223 N HN 0.566 nan 8.380 nan 0.000 0.426 224 E N 1.739 121.949 120.200 0.017 0.000 2.051 224 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 224 E C 1.697 178.223 176.600 -0.124 0.000 0.991 224 E CA 1.437 57.824 56.400 -0.021 0.000 0.799 224 E CB -0.798 28.905 29.700 0.005 0.000 0.748 224 E HN 0.436 nan 8.360 nan 0.000 0.449 225 M N -0.035 119.449 119.600 -0.193 0.000 2.080 225 M HA -0.141 4.338 4.480 -0.001 0.000 0.260 225 M C 2.116 178.194 176.300 -0.370 0.000 1.068 225 M CA 2.149 57.296 55.300 -0.254 0.000 1.109 225 M CB -0.197 32.241 32.600 -0.271 0.000 1.342 225 M HN 0.320 nan 8.290 nan 0.000 0.405 226 I N 0.788 121.000 120.570 -0.598 0.000 2.286 226 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 226 I C 2.130 177.908 176.117 -0.565 0.000 1.115 226 I CA 1.700 62.560 61.300 -0.734 0.000 1.392 226 I CB -1.689 35.547 38.000 -1.273 0.000 1.065 226 I HN 0.469 nan 8.210 nan 0.000 0.418 227 E N 0.792 120.761 120.200 -0.385 0.000 2.106 227 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 227 E C 2.376 178.879 176.600 -0.163 0.000 0.984 227 E CA 0.911 57.203 56.400 -0.180 0.000 0.806 227 E CB -0.045 29.666 29.700 0.019 0.000 0.750 227 E HN 0.447 nan 8.360 nan 0.000 0.458 228 I N 1.300 121.777 120.570 -0.155 0.000 2.142 228 I HA -0.302 3.868 4.170 -0.001 0.000 0.240 228 I C 2.606 178.637 176.117 -0.143 0.000 1.078 228 I CA 1.060 62.291 61.300 -0.116 0.000 1.343 228 I CB -0.384 37.558 38.000 -0.097 0.000 1.046 228 I HN 0.095 nan 8.210 nan 0.000 0.405 229 A N 1.093 123.797 122.820 -0.193 0.000 1.873 229 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 229 A C 2.296 179.752 177.584 -0.214 0.000 1.193 229 A CA 1.699 53.624 52.037 -0.187 0.000 0.629 229 A CB -1.057 17.815 19.000 -0.213 0.000 0.826 229 A HN 0.393 nan 8.150 nan 0.000 0.447 230 L N -0.667 120.352 121.223 -0.340 0.000 2.046 230 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 230 L C 2.182 178.865 176.870 -0.311 0.000 1.077 230 L CA 1.521 56.055 54.840 -0.510 0.000 0.747 230 L CB -0.732 40.673 42.059 -1.090 0.000 0.896 230 L HN 0.306 nan 8.230 nan 0.000 0.432 231 D N -0.397 119.903 120.400 -0.166 0.000 2.144 231 D HA -0.164 4.476 4.640 -0.001 0.000 0.199 231 D C 2.421 178.723 176.300 0.004 0.000 0.984 231 D CA 1.676 55.690 54.000 0.024 0.000 0.834 231 D CB -0.092 40.726 40.800 0.031 0.000 0.955 231 D HN 0.333 nan 8.370 nan 0.000 0.465 232 S N -0.031 115.641 115.700 -0.047 0.000 2.399 232 S HA -0.120 4.350 4.470 -0.001 0.000 0.231 232 S C 2.171 176.756 174.600 -0.026 0.000 1.022 232 S CA 0.950 59.125 58.200 -0.041 0.000 0.983 232 S CB -0.500 62.663 63.200 -0.061 0.000 0.803 232 S HN 0.083 nan 8.310 nan 0.000 0.480 233 V N 2.281 122.179 119.914 -0.027 0.000 2.295 233 V HA -0.108 4.011 4.120 -0.001 0.000 0.246 233 V C 2.612 178.728 176.094 0.036 0.000 1.049 233 V CA 1.848 64.149 62.300 0.001 0.000 1.024 233 V CB -0.855 30.969 31.823 0.001 0.000 0.648 233 V HN 0.505 nan 8.190 nan 0.000 0.447 234 L N -0.608 120.658 121.223 0.072 0.000 2.056 234 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 234 L C 2.410 179.306 176.870 0.043 0.000 1.078 234 L CA 1.647 56.534 54.840 0.079 0.000 0.749 234 L CB -0.619 41.514 42.059 0.123 0.000 0.901 234 L HN 0.268 nan 8.230 nan 0.000 0.433 235 I N 0.309 120.897 120.570 0.030 0.000 2.286 235 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 235 I C 2.626 178.743 176.117 0.000 0.000 1.115 235 I CA 1.399 62.705 61.300 0.011 0.000 1.392 235 I CB -0.838 37.160 38.000 -0.003 0.000 1.065 235 I HN 0.275 nan 8.210 nan 0.000 0.418 236 G N 0.318 109.116 108.800 -0.003 0.000 2.422 236 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 236 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 236 G C 1.277 176.180 174.900 0.006 0.000 1.140 236 G CA 0.667 45.761 45.100 -0.009 0.000 0.775 236 G HN 0.294 nan 8.290 nan 0.000 0.545 237 D N 0.453 120.863 120.400 0.017 0.000 2.144 237 D HA -0.010 4.629 4.640 -0.001 0.000 0.200 237 D C 1.738 178.050 176.300 0.019 0.000 0.978 237 D CA 0.475 54.489 54.000 0.022 0.000 0.833 237 D CB 0.003 40.822 40.800 0.031 0.000 0.961 237 D HN 0.413 nan 8.370 nan 0.000 0.470 238 Q N 0.000 119.810 119.800 0.016 0.000 2.315 238 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 238 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 238 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481