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 3coc_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA AGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.674 174.700 -0.044 0.000 1.109 5 T CA 0.000 62.067 62.100 -0.054 0.000 1.349 5 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 6 G N 3.728 112.476 108.800 -0.087 0.000 2.295 6 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.287 6 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.287 6 G C -0.131 174.853 174.900 0.140 0.000 1.055 6 G CA 0.451 45.507 45.100 -0.075 0.000 0.922 6 G HN 0.620 nan 8.290 nan 0.000 0.503 7 R N -0.379 120.231 120.500 0.184 0.000 2.734 7 R HA 0.208 4.547 4.340 -0.001 0.000 0.266 7 R C -1.153 175.343 176.300 0.326 0.000 1.044 7 R CA -0.923 55.309 56.100 0.220 0.000 1.128 7 R CB 0.468 30.892 30.300 0.206 0.000 1.010 7 R HN 0.075 nan 8.270 nan 0.000 0.461 8 P HA -0.198 nan 4.420 nan 0.000 0.221 8 P C 0.670 178.011 177.300 0.068 0.000 1.145 8 P CA 1.163 64.341 63.100 0.130 0.000 0.795 8 P CB 0.165 31.932 31.700 0.112 0.000 0.775 9 E N -0.494 119.809 120.200 0.171 0.000 2.474 9 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 9 E C 1.701 178.362 176.600 0.102 0.000 1.041 9 E CA 0.178 56.705 56.400 0.212 0.000 0.874 9 E CB -1.284 28.588 29.700 0.288 0.000 0.914 9 E HN 0.515 nan 8.360 nan 0.000 0.498 10 W N 1.258 122.578 121.300 0.033 0.000 2.350 10 W HA -0.168 4.491 4.660 -0.001 0.000 0.289 10 W C 1.371 177.841 176.519 -0.083 0.000 1.215 10 W CA 0.455 57.794 57.345 -0.008 0.000 1.236 10 W CB -0.678 28.773 29.460 -0.016 0.000 1.130 10 W HN 0.035 nan 8.180 nan 0.000 0.541 11 I N 0.576 120.372 120.570 -1.291 0.000 2.394 11 I HA -0.113 4.056 4.170 -0.001 0.000 0.251 11 I C 2.041 177.697 176.117 -0.768 0.000 1.136 11 I CA 1.290 61.710 61.300 -1.467 0.000 1.425 11 I CB -0.693 36.265 38.000 -1.738 0.000 1.079 11 I HN 0.000 nan 8.210 nan 0.000 0.425 12 W N -1.106 120.059 121.300 -0.225 0.000 2.476 12 W HA -0.061 4.598 4.660 -0.001 0.000 0.281 12 W C 2.072 178.594 176.519 0.004 0.000 1.230 12 W CA -0.345 56.948 57.345 -0.087 0.000 1.287 12 W CB -0.216 29.219 29.460 -0.042 0.000 1.108 12 W HN 0.068 nan 8.180 nan 0.000 0.567 13 L N 0.405 121.768 121.223 0.233 0.000 2.109 13 L HA -0.010 4.329 4.340 -0.001 0.000 0.207 13 L C 2.443 179.429 176.870 0.194 0.000 1.086 13 L CA 1.853 56.859 54.840 0.277 0.000 0.760 13 L CB -1.490 40.691 42.059 0.204 0.000 0.910 13 L HN -0.009 nan 8.230 nan 0.000 0.437 14 A N -1.553 121.353 122.820 0.142 0.000 2.067 14 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 14 A C 2.273 179.888 177.584 0.052 0.000 1.156 14 A CA 0.930 53.045 52.037 0.130 0.000 0.683 14 A CB -0.430 18.708 19.000 0.229 0.000 0.808 14 A HN 0.364 nan 8.150 nan 0.000 0.455 15 L N -1.114 120.121 121.223 0.019 0.000 2.209 15 L HA 0.045 4.384 4.340 -0.001 0.000 0.207 15 L C 2.403 179.253 176.870 -0.034 0.000 1.094 15 L CA 1.128 55.979 54.840 0.019 0.000 0.790 15 L CB -0.401 41.711 42.059 0.088 0.000 0.932 15 L HN 0.448 nan 8.230 nan 0.000 0.447 16 G N -1.202 107.512 108.800 -0.144 0.000 2.403 16 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.216 16 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.216 16 G C 1.427 176.082 174.900 -0.409 0.000 1.154 16 G CA 1.020 45.814 45.100 -0.510 0.000 0.784 16 G HN 0.291 nan 8.290 nan 0.000 0.538 17 T N 1.634 116.083 114.554 -0.174 0.000 2.746 17 T HA 0.029 4.379 4.350 -0.001 0.000 0.267 17 T C 2.820 177.651 174.700 0.219 0.000 1.039 17 T CA 1.456 63.572 62.100 0.028 0.000 1.142 17 T CB -0.296 68.572 68.868 -0.001 0.000 0.866 17 T HN 0.349 nan 8.240 nan 0.000 0.444 18 A N 1.299 124.188 122.820 0.115 0.000 1.855 18 A HA 0.050 4.369 4.320 -0.001 0.000 0.215 18 A C 2.314 179.935 177.584 0.062 0.000 1.191 18 A CA 1.137 53.241 52.037 0.112 0.000 0.613 18 A CB -0.850 18.187 19.000 0.062 0.000 0.829 18 A HN 0.456 nan 8.150 nan 0.000 0.442 19 L N -1.029 120.204 121.223 0.016 0.000 2.046 19 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 19 L C 2.838 179.704 176.870 -0.007 0.000 1.077 19 L CA 1.095 55.929 54.840 -0.010 0.000 0.747 19 L CB -0.565 41.481 42.059 -0.021 0.000 0.896 19 L HN 0.326 nan 8.230 nan 0.000 0.432 20 M N -0.206 119.415 119.600 0.035 0.000 2.117 20 M HA -0.091 4.388 4.480 -0.001 0.000 0.262 20 M C 2.425 178.742 176.300 0.028 0.000 1.065 20 M CA 1.887 57.240 55.300 0.090 0.000 1.114 20 M CB -1.841 30.879 32.600 0.200 0.000 1.361 20 M HN 0.302 nan 8.290 nan 0.000 0.408 21 G N 0.231 109.058 108.800 0.046 0.000 2.421 21 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.216 21 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.216 21 G C 1.708 176.448 174.900 -0.267 0.000 1.171 21 G CA 0.529 45.379 45.100 -0.417 0.000 0.775 21 G HN 0.402 nan 8.290 nan 0.000 0.543 22 L N 0.696 121.839 121.223 -0.134 0.000 2.056 22 L HA 0.043 4.382 4.340 -0.001 0.000 0.207 22 L C 3.163 179.934 176.870 -0.164 0.000 1.078 22 L CA 0.962 55.730 54.840 -0.120 0.000 0.749 22 L CB -0.638 41.372 42.059 -0.083 0.000 0.901 22 L HN 0.326 nan 8.230 nan 0.000 0.433 23 G N -0.828 107.841 108.800 -0.218 0.000 2.422 23 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 23 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 23 G C 1.575 176.114 174.900 -0.601 0.000 1.140 23 G CA 1.178 46.003 45.100 -0.457 0.000 0.775 23 G HN 0.270 nan 8.290 nan 0.000 0.545 24 T N 1.519 115.913 114.554 -0.267 0.000 2.674 24 T HA -0.036 4.313 4.350 -0.001 0.000 0.265 24 T C 2.409 177.066 174.700 -0.071 0.000 1.039 24 T CA 0.884 62.918 62.100 -0.111 0.000 1.150 24 T CB -0.249 68.546 68.868 -0.121 0.000 0.864 24 T HN 0.140 nan 8.240 nan 0.000 0.427 25 L N -0.298 120.861 121.223 -0.106 0.000 2.083 25 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 25 L C 2.449 179.340 176.870 0.035 0.000 1.083 25 L CA 1.509 56.324 54.840 -0.040 0.000 0.752 25 L CB -0.582 41.443 42.059 -0.057 0.000 0.899 25 L HN 0.287 nan 8.230 nan 0.000 0.433 26 Y N 0.223 120.454 120.300 -0.115 0.000 2.200 26 Y HA -0.226 4.323 4.550 -0.001 0.000 0.290 26 Y C 2.330 178.328 175.900 0.163 0.000 1.137 26 Y CA 1.145 59.225 58.100 -0.033 0.000 1.163 26 Y CB -0.288 38.101 38.460 -0.119 0.000 0.988 26 Y HN -0.037 nan 8.280 nan 0.000 0.518 27 F N -0.238 119.708 119.950 -0.006 0.000 2.113 27 F HA -0.206 4.321 4.527 -0.001 0.000 0.297 27 F C 2.559 178.360 175.800 0.002 0.000 1.103 27 F CA 0.870 58.877 58.000 0.011 0.000 1.248 27 F CB -1.423 37.657 39.000 0.133 0.000 0.999 27 F HN 0.122 nan 8.300 nan 0.000 0.475 28 L N -0.144 121.193 121.223 0.190 0.000 1.971 28 L HA -0.243 4.096 4.340 -0.001 0.000 0.215 28 L C 2.336 179.196 176.870 -0.017 0.000 1.072 28 L CA 1.602 56.488 54.840 0.078 0.000 0.758 28 L CB -0.513 41.572 42.059 0.044 0.000 0.889 28 L HN -0.036 nan 8.230 nan 0.000 0.433 29 V N 0.008 119.902 119.914 -0.032 0.000 2.469 29 V HA -0.312 3.807 4.120 -0.001 0.000 0.251 29 V C 2.520 178.531 176.094 -0.139 0.000 1.064 29 V CA 2.104 64.366 62.300 -0.064 0.000 1.066 29 V CB -0.625 31.187 31.823 -0.020 0.000 0.667 29 V HN 0.466 nan 8.190 nan 0.000 0.461 30 K N 0.064 120.335 120.400 -0.214 0.000 2.116 30 K HA -0.039 4.280 4.320 -0.001 0.000 0.203 30 K C 2.151 178.378 176.600 -0.622 0.000 1.052 30 K CA 1.140 57.239 56.287 -0.314 0.000 0.952 30 K CB -0.347 31.985 32.500 -0.280 0.000 0.729 30 K HN 0.483 nan 8.250 nan 0.000 0.446 31 G N 0.653 109.066 108.800 -0.645 0.000 2.421 31 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.217 31 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.217 31 G C 1.261 175.903 174.900 -0.431 0.000 1.143 31 G CA 0.360 44.936 45.100 -0.874 0.000 0.784 31 G HN 0.211 nan 8.290 nan 0.000 0.541 32 M N 1.210 120.667 119.600 -0.239 0.000 2.563 32 M HA 0.190 4.669 4.480 -0.001 0.000 0.231 32 M C 2.273 178.496 176.300 -0.128 0.000 1.136 32 M CA 0.386 55.601 55.300 -0.141 0.000 1.026 32 M CB 0.683 33.234 32.600 -0.080 0.000 1.597 32 M HN 0.270 nan 8.290 nan 0.000 0.495 33 G N -0.231 108.465 108.800 -0.174 0.000 2.673 33 G HA2 0.119 4.078 3.960 -0.001 0.000 0.208 33 G HA3 0.119 4.078 3.960 -0.001 0.000 0.208 33 G C 0.506 175.345 174.900 -0.101 0.000 1.128 33 G CA -0.146 44.885 45.100 -0.114 0.000 0.805 33 G HN 0.184 nan 8.290 nan 0.000 0.526 34 V N 2.121 121.933 119.914 -0.171 0.000 2.655 34 V HA 0.211 4.331 4.120 -0.001 0.000 0.300 34 V C 1.569 177.632 176.094 -0.051 0.000 1.044 34 V CA 0.943 63.182 62.300 -0.100 0.000 1.095 34 V CB 1.531 33.241 31.823 -0.188 0.000 0.952 34 V HN 0.438 nan 8.190 nan 0.000 0.485 35 S N 1.455 117.162 115.700 0.012 0.000 2.497 35 S HA 0.055 4.525 4.470 -0.001 0.000 0.218 35 S C 0.544 175.164 174.600 0.033 0.000 1.023 35 S CA -0.096 58.115 58.200 0.018 0.000 0.913 35 S CB -0.096 63.123 63.200 0.032 0.000 0.800 35 S HN 0.789 nan 8.310 nan 0.000 0.505 36 D N 3.532 123.969 120.400 0.062 0.000 2.458 36 D HA 0.231 4.871 4.640 -0.001 0.000 0.243 36 D C -1.593 174.716 176.300 0.014 0.000 1.146 36 D CA -1.540 52.499 54.000 0.065 0.000 0.877 36 D CB 1.129 41.994 40.800 0.108 0.000 1.176 36 D HN 0.009 nan 8.370 nan 0.000 0.461 37 P HA -0.127 nan 4.420 nan 0.000 0.214 37 P C 0.844 178.135 177.300 -0.014 0.000 1.163 37 P CA 0.922 64.022 63.100 0.001 0.000 0.883 37 P CB 0.196 31.898 31.700 0.004 0.000 0.788 38 D N -0.929 119.467 120.400 -0.006 0.000 2.117 38 D HA -0.146 4.494 4.640 -0.001 0.000 0.197 38 D C 1.908 178.233 176.300 0.041 0.000 0.987 38 D CA 1.533 55.526 54.000 -0.011 0.000 0.829 38 D CB -0.218 40.618 40.800 0.060 0.000 0.961 38 D HN 0.027 nan 8.370 nan 0.000 0.460 39 A N 1.442 124.246 122.820 -0.027 0.000 1.902 39 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 39 A C 2.116 179.807 177.584 0.179 0.000 1.181 39 A CA 1.216 53.222 52.037 -0.051 0.000 0.623 39 A CB -0.237 18.526 19.000 -0.394 0.000 0.818 39 A HN 0.013 nan 8.150 nan 0.000 0.443 40 K N -0.029 120.423 120.400 0.086 0.000 2.063 40 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 40 K C 2.004 178.653 176.600 0.081 0.000 1.048 40 K CA 1.727 58.067 56.287 0.088 0.000 0.928 40 K CB -0.365 32.143 32.500 0.014 0.000 0.713 40 K HN 0.590 nan 8.250 nan 0.000 0.442 41 K N -0.265 120.130 120.400 -0.010 0.000 2.009 41 K HA -0.141 4.178 4.320 -0.001 0.000 0.210 41 K C 2.159 178.694 176.600 -0.108 0.000 1.049 41 K CA 1.630 57.845 56.287 -0.120 0.000 0.929 41 K CB -0.194 32.125 32.500 -0.302 0.000 0.714 41 K HN -0.052 nan 8.250 nan 0.000 0.440 42 F N -0.459 119.466 119.950 -0.041 0.000 2.186 42 F HA -0.149 4.377 4.527 -0.001 0.000 0.299 42 F C 2.038 177.760 175.800 -0.129 0.000 1.090 42 F CA 1.100 59.040 58.000 -0.100 0.000 1.307 42 F CB -0.510 38.371 39.000 -0.198 0.000 1.019 42 F HN 0.100 nan 8.300 nan 0.000 0.489 43 Y N -0.390 119.962 120.300 0.087 0.000 2.242 43 Y HA -0.118 4.431 4.550 -0.001 0.000 0.291 43 Y C 2.432 178.344 175.900 0.021 0.000 1.137 43 Y CA 1.070 59.173 58.100 0.005 0.000 1.181 43 Y CB -0.830 37.613 38.460 -0.029 0.000 0.989 43 Y HN 0.005 nan 8.280 nan 0.000 0.527 44 A N -0.562 122.363 122.820 0.174 0.000 2.014 44 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 44 A C 2.149 179.791 177.584 0.097 0.000 1.163 44 A CA 1.221 53.325 52.037 0.113 0.000 0.652 44 A CB -0.754 18.285 19.000 0.065 0.000 0.808 44 A HN 0.463 nan 8.150 nan 0.000 0.449 45 I N -0.732 119.889 120.570 0.086 0.000 2.333 45 I HA -0.134 4.036 4.170 -0.001 0.000 0.246 45 I C 2.186 178.372 176.117 0.115 0.000 1.106 45 I CA 1.495 62.850 61.300 0.091 0.000 1.411 45 I CB -0.343 37.707 38.000 0.083 0.000 1.082 45 I HN 0.189 nan 8.210 nan 0.000 0.420 46 T N -0.322 114.292 114.554 0.100 0.000 3.035 46 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 46 T C 1.771 176.562 174.700 0.151 0.000 1.109 46 T CA 1.367 63.507 62.100 0.067 0.000 1.119 46 T CB -0.151 68.643 68.868 -0.124 0.000 0.900 46 T HN 0.319 nan 8.240 nan 0.000 0.503 47 T N 1.903 116.577 114.554 0.200 0.000 3.009 47 T HA 0.143 4.492 4.350 -0.001 0.000 0.258 47 T C 1.773 176.613 174.700 0.234 0.000 1.063 47 T CA 0.160 62.452 62.100 0.320 0.000 1.139 47 T CB -0.188 68.844 68.868 0.273 0.000 0.890 47 T HN 0.142 nan 8.240 nan 0.000 0.471 48 L N 1.775 123.100 121.223 0.170 0.000 2.141 48 L HA 0.046 4.386 4.340 -0.001 0.000 0.209 48 L C 2.246 179.211 176.870 0.157 0.000 1.094 48 L CA 1.307 56.229 54.840 0.136 0.000 0.763 48 L CB -0.764 41.357 42.059 0.102 0.000 0.908 48 L HN 0.033 nan 8.230 nan 0.000 0.437 49 V N 1.572 121.593 119.914 0.178 0.000 2.233 49 V HA -0.186 3.934 4.120 -0.001 0.000 0.247 49 V C -0.238 175.986 176.094 0.216 0.000 1.050 49 V CA 2.466 64.878 62.300 0.186 0.000 1.010 49 V CB -2.068 29.854 31.823 0.165 0.000 0.637 49 V HN 0.443 nan 8.190 nan 0.000 0.444 50 P HA -0.011 nan 4.420 nan 0.000 0.233 50 P C 1.294 178.727 177.300 0.221 0.000 1.167 50 P CA 1.615 64.858 63.100 0.238 0.000 0.770 50 P CB 0.155 31.997 31.700 0.237 0.000 0.837 51 A N 0.195 123.130 122.820 0.192 0.000 1.930 51 A HA -0.033 4.286 4.320 -0.001 0.000 0.215 51 A C 2.241 179.958 177.584 0.223 0.000 1.176 51 A CA 0.840 52.981 52.037 0.174 0.000 0.632 51 A CB -1.249 17.822 19.000 0.119 0.000 0.819 51 A HN 0.103 nan 8.150 nan 0.000 0.445 52 I N -0.317 120.363 120.570 0.183 0.000 2.286 52 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 52 I C 2.925 179.148 176.117 0.177 0.000 1.104 52 I CA 0.908 62.299 61.300 0.152 0.000 1.397 52 I CB -0.288 37.799 38.000 0.146 0.000 1.072 52 I HN 0.320 nan 8.210 nan 0.000 0.417 53 A N 0.846 123.804 122.820 0.231 0.000 1.933 53 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 53 A C 2.244 180.036 177.584 0.347 0.000 1.175 53 A CA 1.485 53.691 52.037 0.283 0.000 0.628 53 A CB -0.961 18.241 19.000 0.336 0.000 0.814 53 A HN 0.471 nan 8.150 nan 0.000 0.444 54 F N 2.009 122.057 119.950 0.163 0.000 2.102 54 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 54 F C 2.731 178.596 175.800 0.108 0.000 1.105 54 F CA 2.583 60.660 58.000 0.127 0.000 1.239 54 F CB -0.785 38.258 39.000 0.073 0.000 0.991 54 F HN 0.332 nan 8.300 nan 0.000 0.474 55 T N -1.358 113.239 114.554 0.072 0.000 2.759 55 T HA -0.220 4.130 4.350 -0.001 0.000 0.269 55 T C 1.884 176.501 174.700 -0.139 0.000 1.042 55 T CA 1.610 63.661 62.100 -0.083 0.000 1.140 55 T CB -0.419 68.473 68.868 0.041 0.000 0.864 55 T HN 0.255 nan 8.240 nan 0.000 0.455 56 M N -0.424 119.125 119.600 -0.085 0.000 2.236 56 M HA 0.182 4.662 4.480 -0.001 0.000 0.266 56 M C 2.090 178.259 176.300 -0.219 0.000 1.070 56 M CA 1.019 56.216 55.300 -0.172 0.000 1.137 56 M CB -1.178 31.300 32.600 -0.204 0.000 1.378 56 M HN 0.279 nan 8.290 nan 0.000 0.426 57 Y N 0.581 120.769 120.300 -0.187 0.000 2.293 57 Y HA -0.098 4.452 4.550 -0.001 0.000 0.291 57 Y C 2.394 178.175 175.900 -0.198 0.000 1.137 57 Y CA 1.206 59.202 58.100 -0.173 0.000 1.202 57 Y CB -0.241 38.158 38.460 -0.103 0.000 0.990 57 Y HN 0.116 nan 8.280 nan 0.000 0.537 58 L N -1.423 119.708 121.223 -0.153 0.000 2.109 58 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 58 L C 2.235 179.031 176.870 -0.123 0.000 1.086 58 L CA 1.265 55.968 54.840 -0.229 0.000 0.760 58 L CB -0.298 41.460 42.059 -0.500 0.000 0.910 58 L HN 0.126 nan 8.230 nan 0.000 0.437 59 S N -0.276 115.346 115.700 -0.131 0.000 2.368 59 S HA -0.158 4.312 4.470 -0.001 0.000 0.224 59 S C 1.876 176.494 174.600 0.030 0.000 1.029 59 S CA 1.411 59.572 58.200 -0.064 0.000 0.988 59 S CB -0.133 62.984 63.200 -0.138 0.000 0.838 59 S HN 0.364 nan 8.310 nan 0.000 0.462 60 M N 0.523 120.079 119.600 -0.073 0.000 2.159 60 M HA -0.072 4.407 4.480 -0.001 0.000 0.263 60 M C 2.184 178.498 176.300 0.024 0.000 1.063 60 M CA 1.038 56.304 55.300 -0.057 0.000 1.110 60 M CB -0.444 31.976 32.600 -0.300 0.000 1.374 60 M HN 0.266 nan 8.290 nan 0.000 0.411 61 L N 0.685 121.920 121.223 0.020 0.000 2.079 61 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 61 L C 1.775 178.683 176.870 0.063 0.000 1.081 61 L CA 1.814 56.699 54.840 0.075 0.000 0.752 61 L CB -0.397 41.706 42.059 0.073 0.000 0.896 61 L HN 0.268 nan 8.230 nan 0.000 0.433 62 L N -0.686 120.580 121.223 0.071 0.000 2.627 62 L HA 0.242 4.581 4.340 -0.001 0.000 0.233 62 L C 1.409 178.333 176.870 0.090 0.000 1.144 62 L CA 0.560 55.459 54.840 0.099 0.000 0.892 62 L CB -0.588 41.565 42.059 0.156 0.000 1.039 62 L HN 0.575 nan 8.230 nan 0.000 0.442 63 G N -1.638 107.189 108.800 0.045 0.000 2.163 63 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.213 63 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.213 63 G C -0.090 174.641 174.900 -0.282 0.000 0.991 63 G CA -0.492 44.539 45.100 -0.115 0.000 0.653 63 G HN 0.217 nan 8.290 nan 0.000 0.518 64 Y N -0.528 119.752 120.300 -0.034 0.000 2.545 64 Y HA 0.520 5.070 4.550 -0.001 0.000 0.324 64 Y C 1.654 177.439 175.900 -0.192 0.000 1.220 64 Y CA 0.120 58.172 58.100 -0.080 0.000 1.290 64 Y CB 1.173 39.576 38.460 -0.095 0.000 1.355 64 Y HN 0.959 nan 8.280 nan 0.000 0.516 65 G N 0.515 109.155 108.800 -0.266 0.000 2.179 65 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.257 65 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.257 65 G C -0.874 173.703 174.900 -0.538 0.000 1.010 65 G CA 0.349 44.888 45.100 -0.935 0.000 0.736 65 G HN 0.494 nan 8.290 nan 0.000 0.513 66 L N 0.411 121.524 121.223 -0.183 0.000 2.381 66 L HA 0.896 5.236 4.340 -0.001 0.000 0.274 66 L C -0.208 176.678 176.870 0.027 0.000 0.988 66 L CA -0.054 54.672 54.840 -0.191 0.000 0.824 66 L CB 2.424 44.267 42.059 -0.359 0.000 1.263 66 L HN 0.215 nan 8.230 nan 0.000 0.410 67 T N 5.364 119.965 114.554 0.078 0.000 2.903 67 T HA 0.602 4.952 4.350 -0.001 0.000 0.299 67 T C -0.909 173.789 174.700 -0.004 0.000 1.093 67 T CA -0.710 61.445 62.100 0.091 0.000 1.002 67 T CB 0.948 69.923 68.868 0.178 0.000 1.127 67 T HN 0.521 nan 8.240 nan 0.000 0.488 68 M N 4.431 124.016 119.600 -0.025 0.000 2.069 68 M HA 0.383 4.862 4.480 -0.001 0.000 0.349 68 M C -0.633 175.647 176.300 -0.034 0.000 1.194 68 M CA -0.565 54.703 55.300 -0.054 0.000 1.081 68 M CB 0.446 33.004 32.600 -0.069 0.000 1.500 68 M HN 0.274 nan 8.290 nan 0.000 0.438 69 V N 6.942 126.848 119.914 -0.013 0.000 2.472 69 V HA 0.484 4.603 4.120 -0.001 0.000 0.290 69 V C -2.008 174.072 176.094 -0.023 0.000 1.037 69 V CA -1.363 60.965 62.300 0.046 0.000 0.908 69 V CB 1.804 33.730 31.823 0.171 0.000 0.985 69 V HN 0.588 nan 8.190 nan 0.000 0.454 70 P HA 0.585 nan 4.420 nan 0.000 0.297 70 P C -1.262 176.056 177.300 0.030 0.000 1.319 70 P CA -0.190 62.860 63.100 -0.083 0.000 0.810 70 P CB 0.987 32.661 31.700 -0.042 0.000 0.947 71 F N -1.501 118.349 119.950 -0.165 0.000 2.765 71 F HA 0.525 5.051 4.527 -0.001 0.000 0.313 71 F C 0.482 176.108 175.800 -0.290 0.000 1.136 71 F CA -0.225 57.632 58.000 -0.238 0.000 0.952 71 F CB 0.047 38.826 39.000 -0.367 0.000 1.268 71 F HN 0.542 nan 8.300 nan 0.000 0.441 72 G N 0.301 109.107 108.800 0.010 0.000 2.166 72 G HA2 0.222 4.181 3.960 -0.001 0.000 0.260 72 G HA3 0.222 4.181 3.960 -0.001 0.000 0.260 72 G C 1.552 176.457 174.900 0.008 0.000 0.986 72 G CA 1.280 46.448 45.100 0.113 0.000 0.683 72 G HN 2.965 nan 8.290 nan 0.000 0.527 73 G N -1.875 106.895 108.800 -0.049 0.000 2.176 73 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.253 73 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.253 73 G C 0.056 174.886 174.900 -0.116 0.000 0.979 73 G CA 1.134 46.201 45.100 -0.054 0.000 0.641 73 G HN 1.018 nan 8.290 nan 0.000 0.530 74 E N -0.775 119.288 120.200 -0.228 0.000 2.299 74 E HA 0.628 4.977 4.350 -0.001 0.000 0.260 74 E C -0.407 176.003 176.600 -0.318 0.000 0.944 74 E CA -0.997 55.248 56.400 -0.258 0.000 0.815 74 E CB 0.974 30.494 29.700 -0.300 0.000 1.252 74 E HN 0.100 nan 8.360 nan 0.000 0.418 75 Q N 1.189 120.840 119.800 -0.248 0.000 2.509 75 Q HA 0.280 4.619 4.340 -0.001 0.000 0.236 75 Q C -1.457 174.391 176.000 -0.253 0.000 1.073 75 Q CA -0.286 55.387 55.803 -0.217 0.000 0.867 75 Q CB -0.043 28.615 28.738 -0.135 0.000 1.181 75 Q HN 0.275 nan 8.270 nan 0.000 0.526 76 N N 4.153 122.631 118.700 -0.371 0.000 2.472 76 N HA 0.300 5.040 4.740 -0.001 0.000 0.277 76 N C -2.521 172.899 175.510 -0.151 0.000 1.081 76 N CA -1.467 51.391 53.050 -0.321 0.000 0.973 76 N CB 0.878 39.010 38.487 -0.592 0.000 1.105 76 N HN 0.306 nan 8.380 nan 0.000 0.470 77 P HA 0.126 nan 4.420 nan 0.000 0.274 77 P C -0.866 176.364 177.300 -0.118 0.000 1.291 77 P CA 0.080 63.093 63.100 -0.144 0.000 0.815 77 P CB 0.362 31.969 31.700 -0.156 0.000 0.897 78 I N 5.018 125.541 120.570 -0.080 0.000 2.362 78 I HA 0.207 4.376 4.170 -0.001 0.000 0.289 78 I C 0.140 176.268 176.117 0.018 0.000 0.994 78 I CA -1.215 60.104 61.300 0.032 0.000 1.158 78 I CB 0.650 38.728 38.000 0.130 0.000 1.315 78 I HN 0.267 nan 8.210 nan 0.000 0.451 79 Y N 6.233 126.582 120.300 0.080 0.000 2.627 79 Y HA 0.077 4.626 4.550 -0.001 0.000 0.347 79 Y C 1.203 177.102 175.900 -0.001 0.000 1.099 79 Y CA -0.357 57.715 58.100 -0.046 0.000 1.408 79 Y CB 0.398 38.772 38.460 -0.144 0.000 1.247 79 Y HN 0.633 nan 8.280 nan 0.000 0.506 80 W N 0.954 122.346 121.300 0.154 0.000 2.800 80 W HA 0.127 4.787 4.660 -0.001 0.000 0.249 80 W C 0.920 177.495 176.519 0.094 0.000 1.294 80 W CA 0.765 58.233 57.345 0.204 0.000 1.402 80 W CB -0.737 28.791 29.460 0.113 0.000 1.126 80 W HN 0.541 nan 8.180 nan 0.000 0.652 81 A N 2.027 124.502 122.820 -0.575 0.000 2.070 81 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 81 A C 2.184 179.475 177.584 -0.488 0.000 1.159 81 A CA 1.234 52.881 52.037 -0.650 0.000 0.656 81 A CB -0.687 17.920 19.000 -0.655 0.000 0.800 81 A HN 0.330 nan 8.150 nan 0.000 0.453 82 R N -1.636 118.475 120.500 -0.648 0.000 2.096 82 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 82 R C 1.644 177.099 176.300 -1.409 0.000 1.127 82 R CA 1.848 57.192 56.100 -1.260 0.000 0.968 82 R CB -0.440 28.826 30.300 -1.723 0.000 0.861 82 R HN 0.730 nan 8.270 nan 0.000 0.440 83 Y N -0.315 119.645 120.300 -0.566 0.000 2.457 83 Y HA 0.061 4.611 4.550 -0.001 0.000 0.292 83 Y C 2.309 178.138 175.900 -0.118 0.000 1.125 83 Y CA 0.534 58.499 58.100 -0.226 0.000 1.254 83 Y CB -0.149 38.305 38.460 -0.009 0.000 1.012 83 Y HN 0.084 nan 8.280 nan 0.000 0.555 84 A N -0.237 122.613 122.820 0.050 0.000 2.014 84 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 84 A C 1.953 179.630 177.584 0.155 0.000 1.163 84 A CA 1.653 53.780 52.037 0.149 0.000 0.652 84 A CB -0.406 18.705 19.000 0.185 0.000 0.808 84 A HN 0.415 nan 8.150 nan 0.000 0.449 85 D N -0.939 119.424 120.400 -0.063 0.000 2.154 85 D HA -0.135 4.505 4.640 -0.001 0.000 0.211 85 D C 1.664 178.036 176.300 0.121 0.000 0.977 85 D CA 1.006 54.998 54.000 -0.012 0.000 0.869 85 D CB -0.341 40.295 40.800 -0.273 0.000 1.022 85 D HN 0.491 nan 8.370 nan 0.000 0.461 86 W N 1.060 122.313 121.300 -0.077 0.000 2.364 86 W HA -0.068 4.591 4.660 -0.001 0.000 0.281 86 W C 2.219 178.647 176.519 -0.152 0.000 1.219 86 W CA -0.033 57.220 57.345 -0.152 0.000 1.220 86 W CB -1.372 27.926 29.460 -0.270 0.000 1.127 86 W HN 0.135 nan 8.180 nan 0.000 0.556 87 L N -0.472 120.749 121.223 -0.003 0.000 2.131 87 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 87 L C 1.698 178.317 176.870 -0.417 0.000 1.092 87 L CA 1.987 56.653 54.840 -0.290 0.000 0.759 87 L CB -0.751 40.970 42.059 -0.562 0.000 0.903 87 L HN -0.180 nan 8.230 nan 0.000 0.435 88 F N -2.092 117.920 119.950 0.103 0.000 2.717 88 F HA 0.149 4.676 4.527 -0.001 0.000 0.297 88 F C 2.295 178.151 175.800 0.094 0.000 1.113 88 F CA 0.694 58.747 58.000 0.089 0.000 1.319 88 F CB -0.956 38.090 39.000 0.078 0.000 1.097 88 F HN 0.080 nan 8.300 nan 0.000 0.595 89 T N -3.095 111.613 114.554 0.256 0.000 3.009 89 T HA -0.087 4.262 4.350 -0.001 0.000 0.258 89 T C 2.045 176.815 174.700 0.116 0.000 1.063 89 T CA 1.387 63.601 62.100 0.190 0.000 1.139 89 T CB -0.965 68.029 68.868 0.209 0.000 0.890 89 T HN 0.279 nan 8.240 nan 0.000 0.471 90 T N 0.873 115.463 114.554 0.059 0.000 2.737 90 T HA 0.030 4.380 4.350 -0.001 0.000 0.265 90 T C -0.159 174.656 174.700 0.193 0.000 1.038 90 T CA 0.930 63.059 62.100 0.049 0.000 1.144 90 T CB -1.691 67.075 68.868 -0.170 0.000 0.866 90 T HN 0.339 nan 8.240 nan 0.000 0.434 91 P HA 0.092 nan 4.420 nan 0.000 0.223 91 P C 1.635 179.021 177.300 0.145 0.000 1.151 91 P CA 0.666 63.853 63.100 0.146 0.000 0.787 91 P CB -0.206 31.563 31.700 0.116 0.000 0.788 92 L N -1.164 120.145 121.223 0.143 0.000 2.179 92 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 92 L C 2.686 179.621 176.870 0.109 0.000 1.096 92 L CA 0.809 55.727 54.840 0.129 0.000 0.779 92 L CB -0.629 41.511 42.059 0.136 0.000 0.922 92 L HN -0.109 nan 8.230 nan 0.000 0.443 93 L N -1.072 120.196 121.223 0.075 0.000 2.156 93 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 93 L C 2.245 179.159 176.870 0.072 0.000 1.095 93 L CA 0.371 55.181 54.840 -0.049 0.000 0.770 93 L CB -0.203 41.775 42.059 -0.135 0.000 0.914 93 L HN 0.228 nan 8.230 nan 0.000 0.439 94 L N -0.817 120.479 121.223 0.121 0.000 2.217 94 L HA -0.133 4.207 4.340 -0.001 0.000 0.211 94 L C 2.183 179.173 176.870 0.200 0.000 1.107 94 L CA 1.357 56.264 54.840 0.113 0.000 0.783 94 L CB -0.786 41.331 42.059 0.097 0.000 0.919 94 L HN 0.183 nan 8.230 nan 0.000 0.442 95 L N -0.844 120.488 121.223 0.181 0.000 2.109 95 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 95 L C 2.102 179.100 176.870 0.212 0.000 1.086 95 L CA 1.570 56.513 54.840 0.171 0.000 0.760 95 L CB -0.670 41.459 42.059 0.118 0.000 0.910 95 L HN 0.192 nan 8.230 nan 0.000 0.437 96 D N -0.394 120.167 120.400 0.269 0.000 2.104 96 D HA -0.194 4.445 4.640 -0.001 0.000 0.194 96 D C 2.283 178.859 176.300 0.462 0.000 0.994 96 D CA 1.611 55.861 54.000 0.417 0.000 0.830 96 D CB -0.071 41.027 40.800 0.498 0.000 0.959 96 D HN 0.348 nan 8.370 nan 0.000 0.452 97 L N 0.392 121.884 121.223 0.449 0.000 2.141 97 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 97 L C 2.513 179.645 176.870 0.435 0.000 1.094 97 L CA 0.919 56.055 54.840 0.494 0.000 0.763 97 L CB -0.275 42.109 42.059 0.541 0.000 0.908 97 L HN -0.031 nan 8.230 nan 0.000 0.437 98 A N 0.156 123.238 122.820 0.438 0.000 1.898 98 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 98 A C 2.201 179.758 177.584 -0.045 0.000 1.181 98 A CA 1.163 53.293 52.037 0.154 0.000 0.620 98 A CB -0.586 18.566 19.000 0.254 0.000 0.819 98 A HN 0.345 nan 8.150 nan 0.000 0.442 99 L N -1.075 120.195 121.223 0.078 0.000 2.141 99 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 99 L C 2.481 179.444 176.870 0.155 0.000 1.094 99 L CA 0.591 55.453 54.840 0.036 0.000 0.763 99 L CB -0.504 41.488 42.059 -0.112 0.000 0.908 99 L HN 0.346 nan 8.230 nan 0.000 0.437 100 L N 0.081 121.448 121.223 0.240 0.000 2.017 100 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 100 L C 2.216 179.030 176.870 -0.094 0.000 1.073 100 L CA 1.775 56.693 54.840 0.131 0.000 0.745 100 L CB -0.264 41.838 42.059 0.073 0.000 0.894 100 L HN 0.221 nan 8.230 nan 0.000 0.432 101 V N -3.938 115.797 119.914 -0.299 0.000 3.647 101 V HA 0.237 4.357 4.120 -0.001 0.000 0.279 101 V C 0.712 176.594 176.094 -0.355 0.000 1.314 101 V CA 0.557 62.592 62.300 -0.443 0.000 1.125 101 V CB -0.712 30.625 31.823 -0.808 0.000 0.907 101 V HN 0.583 nan 8.190 nan 0.000 0.434 102 D N 0.257 120.503 120.400 -0.255 0.000 2.775 102 D HA -0.147 4.492 4.640 -0.001 0.000 0.235 102 D C 0.484 176.631 176.300 -0.255 0.000 1.120 102 D CA 0.776 54.658 54.000 -0.196 0.000 0.708 102 D CB -1.150 39.566 40.800 -0.140 0.000 1.084 102 D HN 1.175 nan 8.370 nan 0.000 0.434 103 A N 0.430 123.020 122.820 -0.384 0.000 2.475 103 A HA 0.303 4.622 4.320 -0.001 0.000 0.239 103 A C 0.651 178.130 177.584 -0.174 0.000 1.087 103 A CA 0.571 52.368 52.037 -0.399 0.000 0.779 103 A CB 0.363 19.013 19.000 -0.584 0.000 1.036 103 A HN 0.392 nan 8.150 nan 0.000 0.506 104 D N -0.179 120.159 120.400 -0.103 0.000 2.348 104 D HA 0.123 4.763 4.640 -0.001 0.000 0.249 104 D C 0.926 177.225 176.300 -0.001 0.000 1.110 104 D CA -0.246 53.729 54.000 -0.041 0.000 0.967 104 D CB 0.962 41.751 40.800 -0.019 0.000 1.139 104 D HN 0.709 nan 8.370 nan 0.000 0.466 105 Q N 0.856 120.659 119.800 0.005 0.000 2.135 105 Q HA -0.124 4.216 4.340 -0.001 0.000 0.204 105 Q C 1.869 177.896 176.000 0.046 0.000 0.981 105 Q CA 1.701 57.518 55.803 0.023 0.000 0.856 105 Q CB -0.245 28.502 28.738 0.015 0.000 0.902 105 Q HN 0.710 nan 8.270 nan 0.000 0.425 106 G N -0.715 108.113 108.800 0.046 0.000 2.408 106 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 106 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 106 G C 1.319 176.277 174.900 0.097 0.000 1.150 106 G CA 1.196 46.334 45.100 0.063 0.000 0.776 106 G HN 0.343 nan 8.290 nan 0.000 0.542 107 T N 1.582 116.201 114.554 0.108 0.000 2.708 107 T HA -0.061 4.288 4.350 -0.001 0.000 0.266 107 T C 2.388 177.203 174.700 0.192 0.000 1.037 107 T CA 1.059 63.261 62.100 0.171 0.000 1.146 107 T CB -0.183 68.800 68.868 0.193 0.000 0.865 107 T HN 0.249 nan 8.240 nan 0.000 0.435 108 I N 0.776 121.442 120.570 0.160 0.000 2.208 108 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 108 I C 2.448 178.642 176.117 0.129 0.000 1.097 108 I CA 1.101 62.495 61.300 0.157 0.000 1.363 108 I CB -0.436 37.630 38.000 0.111 0.000 1.051 108 I HN 0.200 nan 8.210 nan 0.000 0.413 109 L N 0.745 122.032 121.223 0.106 0.000 2.056 109 L HA -0.196 4.144 4.340 -0.001 0.000 0.207 109 L C 2.759 179.694 176.870 0.108 0.000 1.078 109 L CA 1.654 56.549 54.840 0.091 0.000 0.749 109 L CB -0.317 41.785 42.059 0.071 0.000 0.901 109 L HN 0.241 nan 8.230 nan 0.000 0.433 110 A N -0.473 122.428 122.820 0.135 0.000 1.969 110 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 110 A C 2.143 179.869 177.584 0.237 0.000 1.169 110 A CA 1.095 53.239 52.037 0.178 0.000 0.635 110 A CB -0.455 18.680 19.000 0.224 0.000 0.810 110 A HN 0.470 nan 8.150 nan 0.000 0.445 111 L N -0.765 120.575 121.223 0.195 0.000 2.131 111 L HA -0.089 4.250 4.340 -0.001 0.000 0.206 111 L C 2.411 179.366 176.870 0.142 0.000 1.087 111 L CA 0.692 55.624 54.840 0.154 0.000 0.767 111 L CB -0.206 41.903 42.059 0.083 0.000 0.917 111 L HN 0.246 nan 8.230 nan 0.000 0.441 112 V N -0.305 119.687 119.914 0.129 0.000 2.453 112 V HA -0.128 3.991 4.120 -0.001 0.000 0.247 112 V C 2.541 178.691 176.094 0.093 0.000 1.048 112 V CA 1.765 64.131 62.300 0.110 0.000 1.049 112 V CB -0.931 30.951 31.823 0.100 0.000 0.672 112 V HN 0.542 nan 8.190 nan 0.000 0.457 113 G N -0.209 108.647 108.800 0.093 0.000 2.402 113 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.216 113 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.216 113 G C 1.772 176.714 174.900 0.069 0.000 1.162 113 G CA 0.953 46.093 45.100 0.067 0.000 0.777 113 G HN 0.576 nan 8.290 nan 0.000 0.539 114 A N 1.190 124.079 122.820 0.117 0.000 1.933 114 A HA 0.260 4.580 4.320 -0.001 0.000 0.218 114 A C 2.787 180.439 177.584 0.113 0.000 1.175 114 A CA 2.219 54.340 52.037 0.138 0.000 0.628 114 A CB -0.719 18.473 19.000 0.321 0.000 0.814 114 A HN 0.760 nan 8.150 nan 0.000 0.444 115 A N -0.558 122.332 122.820 0.117 0.000 1.930 115 A HA 0.156 4.476 4.320 -0.001 0.000 0.217 115 A C 2.360 179.968 177.584 0.039 0.000 1.175 115 A CA 1.805 53.897 52.037 0.093 0.000 0.627 115 A CB -1.234 17.836 19.000 0.117 0.000 0.815 115 A HN 0.694 nan 8.150 nan 0.000 0.443 116 G N -0.048 108.771 108.800 0.031 0.000 2.408 116 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.217 116 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.217 116 G C 1.521 176.419 174.900 -0.003 0.000 1.150 116 G CA 1.042 46.141 45.100 -0.001 0.000 0.776 116 G HN 0.466 nan 8.290 nan 0.000 0.542 117 I N 0.386 120.963 120.570 0.012 0.000 2.202 117 I HA -0.180 3.989 4.170 -0.001 0.000 0.242 117 I C 2.779 178.902 176.117 0.009 0.000 1.091 117 I CA 1.398 62.705 61.300 0.011 0.000 1.368 117 I CB -0.232 37.777 38.000 0.014 0.000 1.058 117 I HN 0.240 nan 8.210 nan 0.000 0.410 118 M N 0.866 120.473 119.600 0.011 0.000 2.082 118 M HA -0.264 4.215 4.480 -0.001 0.000 0.258 118 M C 2.124 178.424 176.300 -0.001 0.000 1.069 118 M CA 2.123 57.417 55.300 -0.010 0.000 1.102 118 M CB -0.016 32.577 32.600 -0.012 0.000 1.336 118 M HN 0.098 nan 8.290 nan 0.000 0.404 119 I N 0.026 120.610 120.570 0.024 0.000 2.500 119 I HA -0.049 4.120 4.170 -0.001 0.000 0.252 119 I C 2.648 178.779 176.117 0.023 0.000 1.142 119 I CA 1.325 62.688 61.300 0.104 0.000 1.451 119 I CB -2.247 35.823 38.000 0.116 0.000 1.093 119 I HN 0.443 nan 8.210 nan 0.000 0.430 120 G N 1.344 110.123 108.800 -0.035 0.000 2.414 120 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.215 120 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.215 120 G C 1.709 176.511 174.900 -0.164 0.000 1.188 120 G CA 1.550 46.589 45.100 -0.102 0.000 0.783 120 G HN 0.452 nan 8.290 nan 0.000 0.537 121 T N -1.012 113.494 114.554 -0.080 0.000 2.915 121 T HA 0.102 4.451 4.350 -0.001 0.000 0.269 121 T C 2.400 177.052 174.700 -0.080 0.000 1.071 121 T CA 1.488 63.566 62.100 -0.036 0.000 1.132 121 T CB -0.436 68.571 68.868 0.231 0.000 0.878 121 T HN 0.241 nan 8.240 nan 0.000 0.479 122 G N 1.668 110.418 108.800 -0.084 0.000 2.433 122 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.216 122 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.216 122 G C 1.415 176.176 174.900 -0.233 0.000 1.186 122 G CA 0.930 45.980 45.100 -0.083 0.000 0.779 122 G HN 0.459 nan 8.290 nan 0.000 0.543 123 L N 0.863 121.755 121.223 -0.552 0.000 2.017 123 L HA 0.001 4.340 4.340 -0.001 0.000 0.208 123 L C 2.963 179.578 176.870 -0.424 0.000 1.073 123 L CA 1.393 55.756 54.840 -0.795 0.000 0.745 123 L CB -0.602 41.040 42.059 -0.696 0.000 0.894 123 L HN 0.081 nan 8.230 nan 0.000 0.432 124 V N 0.224 119.864 119.914 -0.457 0.000 2.380 124 V HA -0.285 3.834 4.120 -0.001 0.000 0.251 124 V C 2.549 178.328 176.094 -0.525 0.000 1.063 124 V CA 1.878 63.809 62.300 -0.616 0.000 1.055 124 V CB -1.660 29.506 31.823 -1.094 0.000 0.657 124 V HN 0.664 nan 8.190 nan 0.000 0.455 125 G N -0.726 107.904 108.800 -0.283 0.000 2.394 125 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.215 125 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.215 125 G C 1.686 176.721 174.900 0.225 0.000 1.165 125 G CA 0.750 45.907 45.100 0.095 0.000 0.784 125 G HN 0.616 nan 8.290 nan 0.000 0.535 126 A N 0.087 123.076 122.820 0.282 0.000 2.121 126 A HA 0.251 4.571 4.320 -0.001 0.000 0.218 126 A C 2.224 179.831 177.584 0.038 0.000 1.154 126 A CA 0.804 52.990 52.037 0.248 0.000 0.679 126 A CB -0.192 19.017 19.000 0.348 0.000 0.795 126 A HN 0.373 nan 8.150 nan 0.000 0.458 127 L N -1.048 120.148 121.223 -0.045 0.000 2.463 127 L HA 0.054 4.393 4.340 -0.001 0.000 0.219 127 L C 0.481 177.319 176.870 -0.053 0.000 1.088 127 L CA -0.049 54.752 54.840 -0.066 0.000 0.849 127 L CB -0.397 41.577 42.059 -0.141 0.000 1.012 127 L HN 0.099 nan 8.230 nan 0.000 0.468 128 T N 1.095 115.613 114.554 -0.060 0.000 2.905 128 T HA -0.038 4.311 4.350 -0.001 0.000 0.299 128 T C 1.131 175.839 174.700 0.013 0.000 1.024 128 T CA 0.425 62.534 62.100 0.015 0.000 1.151 128 T CB 0.895 69.845 68.868 0.136 0.000 0.987 128 T HN 0.223 nan 8.240 nan 0.000 0.535 129 K N 1.406 121.850 120.400 0.074 0.000 2.361 129 K HA 0.114 4.433 4.320 -0.001 0.000 0.196 129 K C 0.328 176.989 176.600 0.103 0.000 1.039 129 K CA 0.207 56.553 56.287 0.099 0.000 1.001 129 K CB 0.462 33.016 32.500 0.089 0.000 0.795 129 K HN 0.335 nan 8.250 nan 0.000 0.495 130 V N 2.793 122.773 119.914 0.110 0.000 2.389 130 V HA -0.043 4.076 4.120 -0.001 0.000 0.264 130 V C 0.877 177.024 176.094 0.088 0.000 1.049 130 V CA -0.264 62.066 62.300 0.049 0.000 0.932 130 V CB 0.140 31.905 31.823 -0.096 0.000 1.011 130 V HN 0.186 nan 8.190 nan 0.000 0.475 131 Y N 4.834 125.130 120.300 -0.007 0.000 2.030 131 Y HA -0.344 4.206 4.550 -0.001 0.000 0.272 131 Y C 2.721 178.661 175.900 0.066 0.000 1.185 131 Y CA 2.353 60.450 58.100 -0.004 0.000 1.120 131 Y CB -0.569 37.971 38.460 0.134 0.000 0.955 131 Y HN 0.745 nan 8.280 nan 0.000 0.495 132 S N -1.217 114.646 115.700 0.271 0.000 2.419 132 S HA -0.207 4.263 4.470 -0.001 0.000 0.233 132 S C 1.844 176.693 174.600 0.414 0.000 1.016 132 S CA 1.299 59.675 58.200 0.293 0.000 0.974 132 S CB -1.023 62.224 63.200 0.080 0.000 0.786 132 S HN 0.425 nan 8.310 nan 0.000 0.492 133 Y N 2.192 122.627 120.300 0.225 0.000 2.439 133 Y HA 0.237 4.786 4.550 -0.001 0.000 0.292 133 Y C 2.498 178.561 175.900 0.272 0.000 1.130 133 Y CA -0.331 57.885 58.100 0.193 0.000 1.254 133 Y CB -0.654 37.923 38.460 0.196 0.000 1.000 133 Y HN 0.273 nan 8.280 nan 0.000 0.554 134 R N -1.005 119.697 120.500 0.337 0.000 2.096 134 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 134 R C 1.682 178.127 176.300 0.242 0.000 1.127 134 R CA 1.587 57.808 56.100 0.201 0.000 0.968 134 R CB -0.535 29.638 30.300 -0.211 0.000 0.861 134 R HN 0.235 nan 8.270 nan 0.000 0.440 135 F N -0.434 119.750 119.950 0.390 0.000 2.558 135 F HA -0.044 4.482 4.527 -0.001 0.000 0.298 135 F C 2.129 178.132 175.800 0.339 0.000 1.119 135 F CA 0.378 58.592 58.000 0.357 0.000 1.451 135 F CB -0.179 38.936 39.000 0.191 0.000 1.091 135 F HN -0.223 nan 8.300 nan 0.000 0.563 136 V N -1.497 118.631 119.914 0.357 0.000 2.379 136 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 136 V C 1.986 178.060 176.094 -0.034 0.000 1.044 136 V CA 1.503 63.851 62.300 0.081 0.000 1.036 136 V CB -0.706 31.029 31.823 -0.147 0.000 0.664 136 V HN 0.387 nan 8.190 nan 0.000 0.453 137 W N -1.083 120.293 121.300 0.126 0.000 2.381 137 W HA -0.163 4.497 4.660 -0.001 0.000 0.301 137 W C 2.442 178.960 176.519 -0.002 0.000 1.205 137 W CA 1.128 58.494 57.345 0.035 0.000 1.285 137 W CB -0.578 28.896 29.460 0.023 0.000 1.133 137 W HN 0.365 nan 8.180 nan 0.000 0.521 138 W N 1.393 122.722 121.300 0.047 0.000 2.321 138 W HA -0.298 4.361 4.660 -0.001 0.000 0.306 138 W C 2.339 178.816 176.519 -0.070 0.000 1.217 138 W CA 3.102 60.316 57.345 -0.219 0.000 1.257 138 W CB -0.782 28.521 29.460 -0.261 0.000 1.145 138 W HN -0.120 nan 8.180 nan 0.000 0.509 139 A N 0.475 123.361 122.820 0.109 0.000 1.908 139 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 139 A C 2.032 179.492 177.584 -0.207 0.000 1.181 139 A CA 2.286 54.258 52.037 -0.108 0.000 0.627 139 A CB -1.074 17.994 19.000 0.113 0.000 0.818 139 A HN 0.436 nan 8.150 nan 0.000 0.445 140 I N -1.045 119.455 120.570 -0.116 0.000 2.439 140 I HA -0.158 4.012 4.170 -0.001 0.000 0.251 140 I C 2.753 178.807 176.117 -0.106 0.000 1.139 140 I CA 1.259 62.501 61.300 -0.097 0.000 1.438 140 I CB -0.244 37.725 38.000 -0.052 0.000 1.085 140 I HN 0.383 nan 8.210 nan 0.000 0.427 141 S N 0.383 116.001 115.700 -0.136 0.000 2.355 141 S HA -0.173 4.296 4.470 -0.001 0.000 0.222 141 S C 2.109 176.568 174.600 -0.234 0.000 1.031 141 S CA 2.211 60.316 58.200 -0.159 0.000 0.993 141 S CB -0.298 62.782 63.200 -0.201 0.000 0.859 141 S HN 0.419 nan 8.310 nan 0.000 0.453 142 T N 2.019 116.317 114.554 -0.426 0.000 2.788 142 T HA 0.014 4.363 4.350 -0.001 0.000 0.268 142 T C 2.015 176.584 174.700 -0.219 0.000 1.044 142 T CA 1.263 63.110 62.100 -0.421 0.000 1.139 142 T CB -0.616 67.798 68.868 -0.757 0.000 0.867 142 T HN 0.503 nan 8.240 nan 0.000 0.454 143 A N 1.170 123.877 122.820 -0.189 0.000 2.015 143 A HA 0.255 4.574 4.320 -0.001 0.000 0.219 143 A C 2.560 180.129 177.584 -0.024 0.000 1.163 143 A CA 1.574 53.553 52.037 -0.097 0.000 0.646 143 A CB -0.812 18.129 19.000 -0.099 0.000 0.806 143 A HN 0.508 nan 8.150 nan 0.000 0.448 144 A N -0.740 122.066 122.820 -0.024 0.000 1.930 144 A HA 0.008 4.328 4.320 -0.001 0.000 0.215 144 A C 2.202 179.857 177.584 0.120 0.000 1.176 144 A CA 1.499 53.567 52.037 0.053 0.000 0.632 144 A CB -0.462 18.551 19.000 0.022 0.000 0.819 144 A HN 0.574 nan 8.150 nan 0.000 0.445 145 M N -0.370 119.261 119.600 0.051 0.000 2.175 145 M HA -0.043 4.436 4.480 -0.001 0.000 0.264 145 M C 1.640 177.996 176.300 0.093 0.000 1.063 145 M CA 1.502 56.856 55.300 0.091 0.000 1.119 145 M CB -0.265 32.362 32.600 0.044 0.000 1.377 145 M HN 0.393 nan 8.290 nan 0.000 0.415 146 L N -0.730 120.530 121.223 0.063 0.000 2.201 146 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 146 L C 2.480 179.419 176.870 0.114 0.000 1.105 146 L CA 0.943 55.825 54.840 0.070 0.000 0.775 146 L CB -0.920 41.159 42.059 0.033 0.000 0.913 146 L HN 0.379 nan 8.230 nan 0.000 0.440 147 Y N 0.887 121.204 120.300 0.027 0.000 2.220 147 Y HA -0.169 4.380 4.550 -0.001 0.000 0.291 147 Y C 2.297 178.254 175.900 0.095 0.000 1.129 147 Y CA 1.227 59.351 58.100 0.040 0.000 1.161 147 Y CB -0.148 38.310 38.460 -0.003 0.000 0.997 147 Y HN -0.005 nan 8.280 nan 0.000 0.522 148 I N -0.153 120.340 120.570 -0.128 0.000 2.226 148 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 148 I C 2.279 178.263 176.117 -0.222 0.000 1.100 148 I CA 1.347 62.517 61.300 -0.215 0.000 1.374 148 I CB -0.445 37.547 38.000 -0.014 0.000 1.057 148 I HN 0.237 nan 8.210 nan 0.000 0.413 149 L N -0.688 120.477 121.223 -0.097 0.000 2.141 149 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 149 L C 2.652 179.538 176.870 0.026 0.000 1.094 149 L CA 1.286 56.078 54.840 -0.079 0.000 0.763 149 L CB -0.675 41.370 42.059 -0.024 0.000 0.908 149 L HN 0.275 nan 8.230 nan 0.000 0.437 150 Y N 0.222 120.499 120.300 -0.038 0.000 2.200 150 Y HA -0.199 4.351 4.550 -0.001 0.000 0.290 150 Y C 2.397 178.367 175.900 0.116 0.000 1.137 150 Y CA 1.435 59.602 58.100 0.112 0.000 1.163 150 Y CB -0.083 38.388 38.460 0.018 0.000 0.988 150 Y HN -0.183 nan 8.280 nan 0.000 0.518 151 V N -0.200 119.705 119.914 -0.015 0.000 2.358 151 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 151 V C 2.244 178.247 176.094 -0.150 0.000 1.047 151 V CA 1.620 63.859 62.300 -0.103 0.000 1.035 151 V CB -0.699 30.938 31.823 -0.310 0.000 0.658 151 V HN 0.349 nan 8.190 nan 0.000 0.452 152 L N -1.374 119.682 121.223 -0.279 0.000 2.141 152 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 152 L C 1.982 178.869 176.870 0.028 0.000 1.094 152 L CA 1.886 56.557 54.840 -0.281 0.000 0.763 152 L CB -0.743 41.118 42.059 -0.330 0.000 0.908 152 L HN 0.368 nan 8.230 nan 0.000 0.437 153 F N -2.318 117.541 119.950 -0.151 0.000 2.262 153 F HA -0.071 4.456 4.527 -0.001 0.000 0.292 153 F C 1.948 177.528 175.800 -0.367 0.000 1.081 153 F CA 0.920 58.776 58.000 -0.239 0.000 1.355 153 F CB 0.052 38.884 39.000 -0.281 0.000 1.069 153 F HN -0.036 nan 8.300 nan 0.000 0.506 154 F N -0.365 119.460 119.950 -0.209 0.000 2.274 154 F HA 0.220 4.747 4.527 -0.001 0.000 0.288 154 F C 2.446 178.167 175.800 -0.132 0.000 1.069 154 F CA 1.053 58.884 58.000 -0.282 0.000 1.343 154 F CB -1.122 37.553 39.000 -0.541 0.000 1.089 154 F HN -0.054 nan 8.300 nan 0.000 0.517 155 G N 0.051 108.930 108.800 0.131 0.000 2.547 155 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.214 155 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.214 155 G C 1.501 176.537 174.900 0.226 0.000 1.254 155 G CA 0.561 45.777 45.100 0.192 0.000 0.817 155 G HN 0.093 nan 8.290 nan 0.000 0.551 156 F N 1.705 121.635 119.950 -0.034 0.000 2.043 156 F HA -0.146 4.380 4.527 -0.001 0.000 0.297 156 F C 3.225 178.936 175.800 -0.147 0.000 1.118 156 F CA 1.742 59.667 58.000 -0.124 0.000 1.202 156 F CB -1.284 37.703 39.000 -0.021 0.000 0.965 156 F HN 0.080 nan 8.300 nan 0.000 0.482 157 T N -1.133 113.628 114.554 0.345 0.000 2.760 157 T HA -0.277 4.072 4.350 -0.001 0.000 0.269 157 T C 2.295 177.001 174.700 0.009 0.000 1.047 157 T CA 1.709 63.980 62.100 0.286 0.000 1.139 157 T CB -0.644 68.174 68.868 -0.083 0.000 0.855 157 T HN 0.281 nan 8.240 nan 0.000 0.471 158 S N 0.176 115.851 115.700 -0.041 0.000 2.383 158 S HA -0.018 4.451 4.470 -0.001 0.000 0.227 158 S C 1.991 176.542 174.600 -0.081 0.000 1.026 158 S CA 1.095 59.258 58.200 -0.060 0.000 0.981 158 S CB -0.142 63.041 63.200 -0.029 0.000 0.818 158 S HN 0.441 nan 8.310 nan 0.000 0.472 159 K N 0.162 120.485 120.400 -0.128 0.000 2.365 159 K HA 0.244 4.563 4.320 -0.001 0.000 0.197 159 K C 1.715 178.181 176.600 -0.223 0.000 1.042 159 K CA 0.612 56.789 56.287 -0.182 0.000 0.987 159 K CB -0.156 32.191 32.500 -0.255 0.000 0.779 159 K HN 0.386 nan 8.250 nan 0.000 0.484 160 A N 0.859 123.527 122.820 -0.253 0.000 2.206 160 A HA -0.046 4.274 4.320 -0.001 0.000 0.211 160 A C 1.173 178.696 177.584 -0.102 0.000 1.158 160 A CA 0.835 52.730 52.037 -0.238 0.000 0.761 160 A CB -0.026 18.833 19.000 -0.236 0.000 0.801 160 A HN 0.182 nan 8.150 nan 0.000 0.473 161 E N 0.159 120.308 120.200 -0.085 0.000 2.489 161 E HA -0.031 4.319 4.350 -0.001 0.000 0.193 161 E C 1.540 178.106 176.600 -0.057 0.000 1.057 161 E CA 0.940 57.306 56.400 -0.057 0.000 0.866 161 E CB -0.120 29.549 29.700 -0.052 0.000 0.916 161 E HN 0.722 nan 8.360 nan 0.000 0.500 162 S N -0.940 114.716 115.700 -0.074 0.000 2.540 162 S HA 0.194 4.664 4.470 -0.001 0.000 0.218 162 S C 0.996 175.560 174.600 -0.060 0.000 0.977 162 S CA -0.314 57.848 58.200 -0.063 0.000 0.918 162 S CB 0.247 63.404 63.200 -0.072 0.000 0.806 162 S HN -0.083 nan 8.310 nan 0.000 0.496 163 M N 1.698 121.258 119.600 -0.065 0.000 2.527 163 M HA 0.530 5.010 4.480 -0.001 0.000 0.283 163 M C 0.454 176.733 176.300 -0.036 0.000 1.188 163 M CA -0.485 54.783 55.300 -0.054 0.000 0.941 163 M CB 0.250 32.809 32.600 -0.069 0.000 1.498 163 M HN 0.042 nan 8.290 nan 0.000 0.510 164 R N 1.599 122.084 120.500 -0.026 0.000 2.531 164 R HA 0.243 4.582 4.340 -0.001 0.000 0.273 164 R C -1.543 174.746 176.300 -0.018 0.000 1.070 164 R CA -1.544 54.545 56.100 -0.020 0.000 1.112 164 R CB -0.094 30.198 30.300 -0.014 0.000 1.049 164 R HN 0.375 nan 8.270 nan 0.000 0.508 165 P HA -0.235 nan 4.420 nan 0.000 0.217 165 P C 0.886 178.178 177.300 -0.014 0.000 1.148 165 P CA 1.377 64.467 63.100 -0.016 0.000 0.834 165 P CB 0.444 32.134 31.700 -0.018 0.000 0.783 166 E N 0.652 120.842 120.200 -0.017 0.000 2.072 166 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 166 E C 1.882 178.471 176.600 -0.017 0.000 0.985 166 E CA 1.248 57.636 56.400 -0.019 0.000 0.801 166 E CB -1.320 28.368 29.700 -0.020 0.000 0.750 166 E HN 0.049 nan 8.360 nan 0.000 0.452 167 V N 0.858 120.764 119.914 -0.014 0.000 2.488 167 V HA -0.075 4.045 4.120 -0.001 0.000 0.246 167 V C 2.432 178.538 176.094 0.021 0.000 1.046 167 V CA 1.545 63.837 62.300 -0.014 0.000 1.053 167 V CB -0.860 30.949 31.823 -0.023 0.000 0.679 167 V HN 0.432 nan 8.190 nan 0.000 0.458 168 A N 0.906 123.739 122.820 0.022 0.000 1.930 168 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 168 A C 2.497 180.129 177.584 0.080 0.000 1.175 168 A CA 2.016 54.095 52.037 0.069 0.000 0.627 168 A CB -0.614 18.402 19.000 0.026 0.000 0.815 168 A HN 0.662 nan 8.150 nan 0.000 0.443 169 S N -1.442 114.269 115.700 0.019 0.000 2.461 169 S HA -0.075 4.394 4.470 -0.001 0.000 0.228 169 S C 1.671 176.251 174.600 -0.034 0.000 1.005 169 S CA 1.562 59.754 58.200 -0.014 0.000 0.942 169 S CB -0.706 62.479 63.200 -0.025 0.000 0.776 169 S HN 0.430 nan 8.310 nan 0.000 0.514 170 T N 1.594 116.135 114.554 -0.022 0.000 2.942 170 T HA 0.155 4.505 4.350 -0.001 0.000 0.265 170 T C 1.182 175.845 174.700 -0.063 0.000 1.062 170 T CA 0.877 62.938 62.100 -0.065 0.000 1.139 170 T CB -0.424 68.394 68.868 -0.084 0.000 0.883 170 T HN 0.488 nan 8.240 nan 0.000 0.468 171 F N 3.467 123.347 119.950 -0.117 0.000 2.186 171 F HA -0.020 4.506 4.527 -0.001 0.000 0.299 171 F C 2.203 177.956 175.800 -0.079 0.000 1.090 171 F CA 1.075 59.019 58.000 -0.093 0.000 1.307 171 F CB -0.329 38.638 39.000 -0.056 0.000 1.019 171 F HN 0.071 nan 8.300 nan 0.000 0.489 172 K N -0.011 120.182 120.400 -0.345 0.000 2.103 172 K HA -0.121 4.199 4.320 -0.001 0.000 0.207 172 K C 1.790 178.200 176.600 -0.316 0.000 1.048 172 K CA 2.047 58.100 56.287 -0.389 0.000 0.930 172 K CB -1.133 31.262 32.500 -0.176 0.000 0.716 172 K HN 0.282 nan 8.250 nan 0.000 0.444 173 V N 2.142 121.920 119.914 -0.228 0.000 2.323 173 V HA -0.181 3.938 4.120 -0.001 0.000 0.244 173 V C 2.473 178.447 176.094 -0.201 0.000 1.041 173 V CA 1.405 63.601 62.300 -0.174 0.000 1.025 173 V CB -0.435 31.305 31.823 -0.138 0.000 0.656 173 V HN 0.283 nan 8.190 nan 0.000 0.451 174 L N -0.300 120.760 121.223 -0.273 0.000 2.093 174 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 174 L C 2.739 179.491 176.870 -0.197 0.000 1.085 174 L CA 1.577 56.239 54.840 -0.296 0.000 0.755 174 L CB -0.628 41.162 42.059 -0.448 0.000 0.904 174 L HN 0.273 nan 8.230 nan 0.000 0.435 175 R N 0.731 120.990 120.500 -0.402 0.000 2.092 175 R HA -0.140 4.199 4.340 -0.001 0.000 0.231 175 R C 1.843 178.000 176.300 -0.237 0.000 1.119 175 R CA 1.686 57.524 56.100 -0.437 0.000 0.970 175 R CB -0.183 29.581 30.300 -0.894 0.000 0.864 175 R HN 0.518 nan 8.270 nan 0.000 0.440 176 N N -0.471 118.113 118.700 -0.194 0.000 2.171 176 N HA -0.109 4.630 4.740 -0.001 0.000 0.184 176 N C 1.747 177.229 175.510 -0.047 0.000 1.021 176 N CA 1.043 54.035 53.050 -0.096 0.000 0.854 176 N CB 0.128 38.567 38.487 -0.081 0.000 0.994 176 N HN -0.009 nan 8.380 nan 0.000 0.426 177 V N 1.133 121.031 119.914 -0.027 0.000 2.490 177 V HA -0.190 3.929 4.120 -0.001 0.000 0.250 177 V C 2.076 178.232 176.094 0.104 0.000 1.061 177 V CA 1.636 63.968 62.300 0.054 0.000 1.064 177 V CB -0.660 31.215 31.823 0.085 0.000 0.670 177 V HN 0.399 nan 8.190 nan 0.000 0.461 178 T N -0.365 114.210 114.554 0.034 0.000 2.770 178 T HA -0.105 4.244 4.350 -0.001 0.000 0.263 178 T C 1.973 176.589 174.700 -0.140 0.000 1.039 178 T CA 1.389 63.428 62.100 -0.101 0.000 1.142 178 T CB -0.130 68.533 68.868 -0.342 0.000 0.868 178 T HN 0.278 nan 8.240 nan 0.000 0.435 179 V N 1.399 121.242 119.914 -0.119 0.000 2.407 179 V HA -0.127 3.992 4.120 -0.001 0.000 0.248 179 V C 2.618 178.733 176.094 0.034 0.000 1.055 179 V CA 1.262 63.521 62.300 -0.068 0.000 1.049 179 V CB -0.565 31.204 31.823 -0.090 0.000 0.662 179 V HN 0.309 nan 8.190 nan 0.000 0.455 180 V N -0.551 119.393 119.914 0.050 0.000 2.379 180 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 180 V C 2.195 178.377 176.094 0.148 0.000 1.044 180 V CA 1.638 63.983 62.300 0.076 0.000 1.036 180 V CB -0.350 31.503 31.823 0.051 0.000 0.664 180 V HN 0.411 nan 8.190 nan 0.000 0.453 181 L N -1.847 119.513 121.223 0.228 0.000 2.044 181 L HA -0.124 4.215 4.340 -0.001 0.000 0.205 181 L C 2.492 179.655 176.870 0.489 0.000 1.075 181 L CA 1.640 56.673 54.840 0.321 0.000 0.747 181 L CB -0.582 41.714 42.059 0.395 0.000 0.903 181 L HN 0.379 nan 8.230 nan 0.000 0.435 182 W N 0.514 121.922 121.300 0.180 0.000 2.338 182 W HA -0.152 4.508 4.660 -0.001 0.000 0.304 182 W C 2.889 179.510 176.519 0.170 0.000 1.212 182 W CA 1.150 58.586 57.345 0.152 0.000 1.264 182 W CB -1.065 28.383 29.460 -0.019 0.000 1.142 182 W HN 0.035 nan 8.180 nan 0.000 0.512 183 S N -0.033 115.863 115.700 0.326 0.000 2.419 183 S HA -0.135 4.335 4.470 -0.001 0.000 0.233 183 S C 1.982 176.700 174.600 0.196 0.000 1.016 183 S CA 1.263 59.586 58.200 0.204 0.000 0.974 183 S CB -0.649 62.627 63.200 0.126 0.000 0.786 183 S HN 0.265 nan 8.310 nan 0.000 0.492 184 A N 0.291 123.228 122.820 0.196 0.000 1.968 184 A HA 0.026 4.346 4.320 -0.001 0.000 0.217 184 A C 1.747 179.399 177.584 0.113 0.000 1.169 184 A CA 0.825 52.922 52.037 0.101 0.000 0.638 184 A CB -0.747 18.251 19.000 -0.003 0.000 0.812 184 A HN 0.490 nan 8.150 nan 0.000 0.446 185 Y N 0.821 121.181 120.300 0.100 0.000 2.128 185 Y HA -0.161 4.388 4.550 -0.001 0.000 0.284 185 Y C 0.030 176.110 175.900 0.300 0.000 1.154 185 Y CA 2.279 60.485 58.100 0.176 0.000 1.149 185 Y CB -1.396 37.029 38.460 -0.059 0.000 0.976 185 Y HN 0.342 nan 8.280 nan 0.000 0.505 186 P HA -0.130 nan 4.420 nan 0.000 0.218 186 P C 1.623 179.320 177.300 0.662 0.000 1.149 186 P CA 1.683 65.093 63.100 0.517 0.000 0.817 186 P CB -0.021 31.828 31.700 0.248 0.000 0.785 187 V N 0.128 120.292 119.914 0.416 0.000 2.379 187 V HA -0.150 3.970 4.120 -0.001 0.000 0.245 187 V C 2.850 179.087 176.094 0.238 0.000 1.044 187 V CA 1.442 63.928 62.300 0.310 0.000 1.036 187 V CB -1.124 30.806 31.823 0.179 0.000 0.664 187 V HN -0.064 nan 8.190 nan 0.000 0.453 188 V N -1.144 118.869 119.914 0.165 0.000 2.407 188 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 188 V C 2.005 178.217 176.094 0.197 0.000 1.055 188 V CA 2.275 64.569 62.300 -0.009 0.000 1.049 188 V CB -0.754 30.806 31.823 -0.438 0.000 0.662 188 V HN 0.762 nan 8.190 nan 0.000 0.455 189 W N 0.008 121.478 121.300 0.284 0.000 2.388 189 W HA -0.159 4.501 4.660 -0.001 0.000 0.294 189 W C 2.173 178.812 176.519 0.200 0.000 1.212 189 W CA 1.335 58.914 57.345 0.390 0.000 1.271 189 W CB -0.050 29.754 29.460 0.574 0.000 1.126 189 W HN 0.185 nan 8.180 nan 0.000 0.535 190 L N 1.284 122.842 121.223 0.558 0.000 2.056 190 L HA -0.102 4.238 4.340 -0.001 0.000 0.207 190 L C 2.181 179.146 176.870 0.159 0.000 1.078 190 L CA 2.140 57.130 54.840 0.251 0.000 0.749 190 L CB -0.777 41.288 42.059 0.010 0.000 0.901 190 L HN 0.276 nan 8.230 nan 0.000 0.433 191 I N -3.902 116.741 120.570 0.122 0.000 3.883 191 I HA 0.373 4.542 4.170 -0.001 0.000 0.326 191 I C 1.164 177.309 176.117 0.047 0.000 1.283 191 I CA 0.153 61.495 61.300 0.070 0.000 1.161 191 I CB -0.703 37.321 38.000 0.041 0.000 1.012 191 I HN 0.102 nan 8.210 nan 0.000 0.421 192 G N 0.841 109.664 108.800 0.038 0.000 2.630 192 G HA2 0.217 4.176 3.960 -0.001 0.000 0.223 192 G HA3 0.217 4.176 3.960 -0.001 0.000 0.223 192 G C 0.561 175.459 174.900 -0.004 0.000 1.434 192 G CA 0.148 45.254 45.100 0.010 0.000 1.057 192 G HN 0.146 nan 8.290 nan 0.000 0.570 193 S N -0.125 115.575 115.700 0.001 0.000 2.402 193 S HA -0.078 4.391 4.470 -0.001 0.000 0.229 193 S C 2.103 176.664 174.600 -0.065 0.000 1.021 193 S CA 1.606 59.807 58.200 0.002 0.000 0.974 193 S CB -0.167 63.059 63.200 0.043 0.000 0.800 193 S HN 0.555 nan 8.310 nan 0.000 0.484 194 E N 0.643 120.643 120.200 -0.333 0.000 2.358 194 E HA 0.161 4.510 4.350 -0.001 0.000 0.195 194 E C 1.411 177.416 176.600 -0.991 0.000 1.010 194 E CA 0.622 56.542 56.400 -0.801 0.000 0.856 194 E CB -0.187 28.486 29.700 -1.712 0.000 0.795 194 E HN 0.481 nan 8.360 nan 0.000 0.504 195 G N -0.334 108.165 108.800 -0.501 0.000 3.267 195 G HA2 0.377 4.337 3.960 -0.001 0.000 0.200 195 G HA3 0.377 4.337 3.960 -0.001 0.000 0.200 195 G C 1.130 176.205 174.900 0.291 0.000 1.603 195 G CA 0.017 45.028 45.100 -0.149 0.000 0.753 195 G HN 0.162 nan 8.290 nan 0.000 0.755 196 A N -0.717 122.297 122.820 0.323 0.000 2.024 196 A HA 0.334 4.654 4.320 -0.001 0.000 0.220 196 A C 2.090 179.815 177.584 0.234 0.000 1.164 196 A CA 2.090 54.298 52.037 0.286 0.000 0.643 196 A CB -1.047 18.036 19.000 0.139 0.000 0.806 196 A HN 2.335 nan 8.150 nan 0.000 0.451 197 G N -1.409 107.486 108.800 0.158 0.000 2.198 197 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.257 197 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.257 197 G C 0.584 175.528 174.900 0.074 0.000 1.042 197 G CA 0.542 45.706 45.100 0.108 0.000 0.791 197 G HN 0.485 nan 8.290 nan 0.000 0.502 198 I N -0.887 119.720 120.570 0.061 0.000 2.385 198 I HA 0.040 4.209 4.170 -0.001 0.000 0.244 198 I C 1.370 177.500 176.117 0.022 0.000 1.089 198 I CA 0.574 61.897 61.300 0.038 0.000 1.410 198 I CB -0.071 37.947 38.000 0.030 0.000 1.117 198 I HN 0.076 nan 8.210 nan 0.000 0.429 199 V N 4.172 124.095 119.914 0.014 0.000 2.461 199 V HA 0.174 4.293 4.120 -0.001 0.000 0.275 199 V C -1.912 174.188 176.094 0.009 0.000 1.047 199 V CA -1.469 60.830 62.300 -0.002 0.000 0.955 199 V CB 0.466 32.271 31.823 -0.029 0.000 0.988 199 V HN 0.118 nan 8.190 nan 0.000 0.471 200 P HA 0.046 nan 4.420 nan 0.000 0.272 200 P C 0.771 178.100 177.300 0.048 0.000 1.230 200 P CA -0.391 62.728 63.100 0.032 0.000 0.788 200 P CB 1.149 32.870 31.700 0.036 0.000 0.949 201 L N 2.779 124.048 121.223 0.077 0.000 1.990 201 L HA -0.240 4.100 4.340 -0.001 0.000 0.213 201 L C 2.336 179.294 176.870 0.147 0.000 1.072 201 L CA 2.339 57.256 54.840 0.127 0.000 0.755 201 L CB -1.655 40.497 42.059 0.155 0.000 0.889 201 L HN 0.517 nan 8.230 nan 0.000 0.432 202 N N 0.134 118.927 118.700 0.154 0.000 2.061 202 N HA -0.284 4.455 4.740 -0.001 0.000 0.193 202 N C 1.950 177.538 175.510 0.130 0.000 1.030 202 N CA 2.616 55.795 53.050 0.216 0.000 0.856 202 N CB -0.881 37.734 38.487 0.214 0.000 1.023 202 N HN 0.553 nan 8.380 nan 0.000 0.424 203 I N 1.172 121.762 120.570 0.034 0.000 2.252 203 I HA -0.175 3.994 4.170 -0.001 0.000 0.245 203 I C 2.787 178.813 176.117 -0.151 0.000 1.102 203 I CA 1.153 62.396 61.300 -0.094 0.000 1.385 203 I CB -0.353 37.606 38.000 -0.068 0.000 1.064 203 I HN 0.292 nan 8.210 nan 0.000 0.414 204 E N 0.827 120.985 120.200 -0.070 0.000 2.085 204 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 204 E C 1.973 178.549 176.600 -0.040 0.000 0.994 204 E CA 1.994 58.334 56.400 -0.100 0.000 0.801 204 E CB 0.057 29.762 29.700 0.008 0.000 0.743 204 E HN 0.383 nan 8.360 nan 0.000 0.453 205 T N 1.672 116.273 114.554 0.078 0.000 2.788 205 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 205 T C 1.788 176.504 174.700 0.026 0.000 1.044 205 T CA 1.218 63.415 62.100 0.161 0.000 1.139 205 T CB -0.302 68.693 68.868 0.212 0.000 0.867 205 T HN 0.236 nan 8.240 nan 0.000 0.454 206 L N 0.993 122.025 121.223 -0.318 0.000 2.083 206 L HA 0.052 4.391 4.340 -0.001 0.000 0.209 206 L C 2.022 178.662 176.870 -0.384 0.000 1.083 206 L CA 1.621 56.043 54.840 -0.698 0.000 0.752 206 L CB -0.817 40.456 42.059 -1.311 0.000 0.899 206 L HN 0.226 nan 8.230 nan 0.000 0.433 207 L N -1.732 119.304 121.223 -0.312 0.000 2.056 207 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 207 L C 2.453 179.207 176.870 -0.192 0.000 1.078 207 L CA 0.961 55.624 54.840 -0.294 0.000 0.749 207 L CB -0.708 41.118 42.059 -0.387 0.000 0.901 207 L HN 0.195 nan 8.230 nan 0.000 0.433 208 F N 0.678 120.587 119.950 -0.068 0.000 2.171 208 F HA -0.223 4.304 4.527 -0.001 0.000 0.300 208 F C 2.549 178.422 175.800 0.121 0.000 1.090 208 F CA 1.586 59.596 58.000 0.017 0.000 1.293 208 F CB -0.673 38.416 39.000 0.148 0.000 1.013 208 F HN 0.160 nan 8.300 nan 0.000 0.486 209 M N -1.447 118.336 119.600 0.305 0.000 2.319 209 M HA -0.033 4.446 4.480 -0.001 0.000 0.265 209 M C 1.509 177.876 176.300 0.111 0.000 1.068 209 M CA 1.620 57.067 55.300 0.245 0.000 1.118 209 M CB -0.980 31.716 32.600 0.160 0.000 1.395 209 M HN -0.131 nan 8.290 nan 0.000 0.435 210 V N 0.807 120.740 119.914 0.032 0.000 2.548 210 V HA -0.119 4.001 4.120 -0.001 0.000 0.249 210 V C 2.428 178.546 176.094 0.040 0.000 1.055 210 V CA 1.362 63.661 62.300 -0.000 0.000 1.065 210 V CB -0.589 31.189 31.823 -0.075 0.000 0.681 210 V HN 0.566 nan 8.190 nan 0.000 0.462 211 L N -0.647 120.598 121.223 0.037 0.000 2.068 211 L HA -0.057 4.283 4.340 -0.001 0.000 0.204 211 L C 2.361 179.367 176.870 0.225 0.000 1.076 211 L CA 1.243 56.107 54.840 0.040 0.000 0.753 211 L CB -0.601 41.289 42.059 -0.282 0.000 0.910 211 L HN 0.274 nan 8.230 nan 0.000 0.439 212 D N -0.083 120.506 120.400 0.315 0.000 2.097 212 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 212 D C 2.305 178.769 176.300 0.273 0.000 0.989 212 D CA 1.175 55.411 54.000 0.394 0.000 0.827 212 D CB -0.153 40.965 40.800 0.531 0.000 0.966 212 D HN 0.058 nan 8.370 nan 0.000 0.456 213 V N 0.787 120.815 119.914 0.190 0.000 2.407 213 V HA -0.190 3.930 4.120 -0.001 0.000 0.248 213 V C 2.459 178.653 176.094 0.166 0.000 1.055 213 V CA 1.569 63.952 62.300 0.138 0.000 1.049 213 V CB -0.394 31.469 31.823 0.067 0.000 0.662 213 V HN 0.127 nan 8.190 nan 0.000 0.455 214 S N 0.371 116.170 115.700 0.166 0.000 2.371 214 S HA -0.080 4.389 4.470 -0.001 0.000 0.224 214 S C 2.182 176.929 174.600 0.244 0.000 1.029 214 S CA 1.274 59.581 58.200 0.177 0.000 0.978 214 S CB -0.408 62.878 63.200 0.143 0.000 0.833 214 S HN 0.636 nan 8.310 nan 0.000 0.466 215 A N 1.195 124.176 122.820 0.269 0.000 2.015 215 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 215 A C 1.984 179.721 177.584 0.255 0.000 1.163 215 A CA 1.177 53.398 52.037 0.306 0.000 0.646 215 A CB -0.130 19.061 19.000 0.318 0.000 0.806 215 A HN 0.423 nan 8.150 nan 0.000 0.448 216 K N -1.239 119.314 120.400 0.255 0.000 2.218 216 K HA 0.156 4.476 4.320 -0.001 0.000 0.214 216 K C 1.768 178.599 176.600 0.385 0.000 1.033 216 K CA 0.839 57.281 56.287 0.258 0.000 0.949 216 K CB -0.196 32.450 32.500 0.244 0.000 0.993 216 K HN 0.138 nan 8.250 nan 0.000 0.464 217 V N 1.380 121.503 119.914 0.349 0.000 2.427 217 V HA -0.133 3.986 4.120 -0.001 0.000 0.248 217 V C 2.261 178.595 176.094 0.401 0.000 1.051 217 V CA 2.215 64.755 62.300 0.399 0.000 1.048 217 V CB -0.853 31.081 31.823 0.186 0.000 0.666 217 V HN 0.551 nan 8.190 nan 0.000 0.456 218 G N -0.688 108.293 108.800 0.302 0.000 2.404 218 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.215 218 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.215 218 G C 1.551 176.616 174.900 0.275 0.000 1.174 218 G CA 0.897 46.146 45.100 0.249 0.000 0.780 218 G HN 0.467 nan 8.290 nan 0.000 0.537 219 F N 2.455 122.495 119.950 0.149 0.000 2.134 219 F HA 0.044 4.571 4.527 -0.001 0.000 0.299 219 F C 2.545 178.374 175.800 0.050 0.000 1.097 219 F CA 1.633 59.693 58.000 0.100 0.000 1.264 219 F CB -0.485 38.592 39.000 0.128 0.000 1.001 219 F HN 0.111 nan 8.300 nan 0.000 0.479 220 G N 0.801 109.858 108.800 0.429 0.000 2.421 220 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.216 220 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.216 220 G C 1.804 176.646 174.900 -0.097 0.000 1.171 220 G CA 1.088 46.206 45.100 0.031 0.000 0.775 220 G HN 0.431 nan 8.290 nan 0.000 0.543 221 L N 0.151 121.527 121.223 0.256 0.000 1.989 221 L HA -0.097 4.242 4.340 -0.001 0.000 0.211 221 L C 2.918 179.828 176.870 0.067 0.000 1.071 221 L CA 0.991 55.989 54.840 0.263 0.000 0.749 221 L CB -0.462 41.777 42.059 0.300 0.000 0.890 221 L HN 0.212 nan 8.230 nan 0.000 0.431 222 I N -0.487 120.085 120.570 0.003 0.000 2.127 222 I HA -0.327 3.842 4.170 -0.001 0.000 0.241 222 I C 2.538 178.550 176.117 -0.174 0.000 1.075 222 I CA 1.283 62.532 61.300 -0.085 0.000 1.334 222 I CB -0.322 37.597 38.000 -0.135 0.000 1.040 222 I HN 0.242 nan 8.210 nan 0.000 0.405 223 L N 0.796 121.848 121.223 -0.285 0.000 2.056 223 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 223 L C 2.190 178.849 176.870 -0.352 0.000 1.078 223 L CA 1.805 56.426 54.840 -0.365 0.000 0.749 223 L CB -0.426 41.363 42.059 -0.449 0.000 0.901 223 L HN 0.129 nan 8.230 nan 0.000 0.433 224 L N -0.155 120.850 121.223 -0.364 0.000 2.376 224 L HA -0.056 4.284 4.340 -0.001 0.000 0.219 224 L C 2.417 179.200 176.870 -0.145 0.000 1.133 224 L CA 0.909 55.482 54.840 -0.445 0.000 0.816 224 L CB -0.496 41.201 42.059 -0.603 0.000 0.933 224 L HN 0.419 nan 8.230 nan 0.000 0.449 225 R N -0.228 120.243 120.500 -0.049 0.000 2.317 225 R HA 0.101 4.440 4.340 -0.001 0.000 0.208 225 R C 0.904 177.228 176.300 0.040 0.000 0.914 225 R CA 0.136 56.268 56.100 0.053 0.000 1.060 225 R CB -0.123 30.225 30.300 0.080 0.000 1.015 225 R HN 0.229 nan 8.270 nan 0.000 0.498 226 S N 1.120 116.809 115.700 -0.019 0.000 2.632 226 S HA 0.227 4.696 4.470 -0.001 0.000 0.271 226 S C 0.865 175.522 174.600 0.095 0.000 1.260 226 S CA -1.062 57.133 58.200 -0.009 0.000 1.010 226 S CB 1.521 64.668 63.200 -0.089 0.000 0.965 226 S HN 0.421 nan 8.310 nan 0.000 0.534 227 R N 0.569 121.122 120.500 0.089 0.000 2.317 227 R HA 0.242 4.582 4.340 -0.001 0.000 0.208 227 R C 1.465 177.908 176.300 0.238 0.000 0.914 227 R CA 0.671 56.877 56.100 0.176 0.000 1.060 227 R CB -0.956 29.309 30.300 -0.058 0.000 1.015 227 R HN 0.689 nan 8.270 nan 0.000 0.498 228 A N 2.447 125.308 122.820 0.069 0.000 2.168 228 A HA 0.006 4.325 4.320 -0.001 0.000 0.215 228 A C 2.069 179.611 177.584 -0.070 0.000 1.152 228 A CA 0.589 52.622 52.037 -0.006 0.000 0.716 228 A CB -0.508 18.441 19.000 -0.085 0.000 0.794 228 A HN 0.521 nan 8.150 nan 0.000 0.465 229 I N -4.949 115.546 120.570 -0.125 0.000 3.564 229 I HA 0.251 4.420 4.170 -0.001 0.000 0.294 229 I C -0.316 175.751 176.117 -0.084 0.000 1.289 229 I CA -0.292 60.799 61.300 -0.350 0.000 1.325 229 I CB -0.203 37.462 38.000 -0.558 0.000 1.039 229 I HN 0.018 nan 8.210 nan 0.000 0.474 230 F N 2.651 122.625 119.950 0.040 0.000 2.396 230 F HA 0.618 5.145 4.527 -0.000 0.000 0.343 230 F C 1.547 177.394 175.800 0.078 0.000 1.104 230 F CA -0.417 57.629 58.000 0.076 0.000 1.161 230 F CB 0.765 39.791 39.000 0.043 0.000 1.146 230 F HN -0.048 nan 8.300 nan 0.000 0.522 231 G N 0.000 108.928 108.800 0.213 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 231 G CA 0.000 45.183 45.100 0.138 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925