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 1tk6_1_A DATA FIRST_RESID 2 DATA SEQUENCE STQKNARATA GEVEGSDALR MDADRAEQCV DALNADLANV YVLYHQLKKH DATA SEQUENCE HWNVEGAEFR DLHLFLGEAA ETAEEVADEL AERVQALGGV PHASPETLQA DATA SEQUENCE EASVDVEDED VYDIRTSLAN DMAIYGDIIE ATREHTELAE NLGDHATAHM DATA SEQUENCE LREGLIELED DAHHIEHYLE DDTLVTQGAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 T N 2.034 116.588 114.554 -0.000 0.000 3.085 3 T HA 0.179 4.529 4.350 0.001 0.000 0.263 3 T C 1.195 175.894 174.700 -0.000 0.000 1.127 3 T CA 1.012 63.111 62.100 -0.000 0.000 1.103 3 T CB -0.125 68.742 68.868 -0.000 0.000 0.921 3 T HN 0.503 nan 8.240 nan 0.000 0.510 4 Q N 0.178 119.978 119.800 -0.000 0.000 2.219 4 Q HA 0.164 4.504 4.340 0.001 0.000 0.209 4 Q C -0.016 175.984 176.000 0.000 0.000 0.854 4 Q CA -0.126 55.677 55.803 0.000 0.000 0.960 4 Q CB 0.581 29.319 28.738 0.000 0.000 1.116 4 Q HN 0.355 nan 8.270 nan 0.000 0.500 5 K N 1.127 121.527 120.400 0.000 0.000 2.382 5 K HA 0.081 4.401 4.320 0.001 0.000 0.275 5 K C 0.373 176.973 176.600 0.001 0.000 1.009 5 K CA -0.059 56.228 56.287 0.001 0.000 0.970 5 K CB 0.563 33.063 32.500 0.001 0.000 0.934 5 K HN 0.083 nan 8.250 nan 0.000 0.479 6 N N 0.798 119.499 118.700 0.001 0.000 2.270 6 N HA -0.085 4.655 4.740 0.001 0.000 0.181 6 N C 0.432 175.942 175.510 0.001 0.000 1.016 6 N CA 0.570 53.621 53.050 0.001 0.000 0.870 6 N CB -0.037 38.451 38.487 0.001 0.000 0.979 6 N HN 0.618 nan 8.380 nan 0.000 0.431 7 A N 1.014 123.835 122.820 0.001 0.000 2.363 7 A HA 0.231 4.552 4.320 0.001 0.000 0.270 7 A C 1.355 178.939 177.584 0.001 0.000 1.121 7 A CA -0.392 51.646 52.037 0.002 0.000 0.800 7 A CB 0.815 19.817 19.000 0.003 0.000 1.052 7 A HN 0.198 nan 8.150 nan 0.000 0.493 8 R N 1.235 121.735 120.500 0.000 0.000 2.115 8 R HA 0.212 4.552 4.340 0.001 0.000 0.226 8 R C 0.439 176.738 176.300 -0.001 0.000 1.100 8 R CA 1.477 57.576 56.100 -0.001 0.000 0.980 8 R CB -0.010 30.290 30.300 -0.001 0.000 0.875 8 R HN 0.895 nan 8.270 nan 0.000 0.445 9 A N -0.687 122.133 122.820 -0.001 0.000 2.594 9 A HA 0.504 4.825 4.320 0.001 0.000 0.295 9 A C -1.214 176.371 177.584 0.001 0.000 1.071 9 A CA -0.702 51.334 52.037 -0.002 0.000 0.685 9 A CB 1.968 20.966 19.000 -0.005 0.000 1.285 9 A HN 0.124 nan 8.150 nan 0.000 0.405 10 T N 1.873 116.428 114.554 0.001 0.000 2.794 10 T HA 0.612 4.962 4.350 0.001 0.000 0.280 10 T C 0.529 175.233 174.700 0.007 0.000 0.987 10 T CA 0.395 62.498 62.100 0.005 0.000 0.993 10 T CB 1.354 70.225 68.868 0.004 0.000 0.939 10 T HN 1.463 nan 8.240 nan 0.000 0.449 11 A N 2.012 124.841 122.820 0.015 0.000 2.565 11 A HA 0.478 4.798 4.320 0.001 0.000 0.237 11 A C 1.642 179.241 177.584 0.024 0.000 1.053 11 A CA 0.597 52.650 52.037 0.026 0.000 0.755 11 A CB -0.870 18.158 19.000 0.045 0.000 0.980 11 A HN 1.645 nan 8.150 nan 0.000 0.506 12 G N 1.417 110.229 108.800 0.019 0.000 2.284 12 G HA2 -0.227 3.733 3.960 0.001 0.000 0.247 12 G HA3 -0.227 3.733 3.960 0.001 0.000 0.247 12 G C 0.191 175.090 174.900 -0.001 0.000 1.012 12 G CA 0.568 45.677 45.100 0.016 0.000 0.618 12 G HN 0.900 nan 8.290 nan 0.000 0.521 13 E N -0.131 120.067 120.200 -0.004 0.000 2.373 13 E HA 0.514 4.864 4.350 0.001 0.000 0.263 13 E C -0.298 176.292 176.600 -0.018 0.000 1.073 13 E CA -0.131 56.264 56.400 -0.009 0.000 0.894 13 E CB 1.803 31.500 29.700 -0.006 0.000 1.008 13 E HN 0.210 nan 8.360 nan 0.000 0.420 14 V N 2.152 122.055 119.914 -0.018 0.000 2.525 14 V HA 0.092 4.213 4.120 0.001 0.000 0.299 14 V C 0.361 176.444 176.094 -0.018 0.000 1.034 14 V CA -0.551 61.735 62.300 -0.023 0.000 0.863 14 V CB 1.431 33.237 31.823 -0.028 0.000 0.999 14 V HN 0.879 nan 8.190 nan 0.000 0.423 15 E N 3.917 124.107 120.200 -0.017 0.000 2.498 15 E HA 0.453 4.803 4.350 0.001 0.000 0.203 15 E C 0.906 177.498 176.600 -0.014 0.000 1.013 15 E CA 0.466 56.858 56.400 -0.014 0.000 0.927 15 E CB 0.900 30.593 29.700 -0.012 0.000 1.012 15 E HN 1.097 nan 8.360 nan 0.000 0.482 16 G N 0.933 109.723 108.800 -0.018 0.000 2.641 16 G HA2 -0.287 3.673 3.960 0.001 0.000 0.254 16 G HA3 -0.287 3.673 3.960 0.001 0.000 0.254 16 G C -0.346 174.545 174.900 -0.015 0.000 1.315 16 G CA -0.008 45.081 45.100 -0.017 0.000 0.907 16 G HN 0.526 nan 8.290 nan 0.000 0.572 17 S N -1.112 114.580 115.700 -0.013 0.000 2.548 17 S HA 0.582 5.052 4.470 0.001 0.000 0.276 17 S C 0.388 174.983 174.600 -0.008 0.000 1.129 17 S CA 0.389 58.583 58.200 -0.010 0.000 0.931 17 S CB 1.752 64.945 63.200 -0.011 0.000 1.068 17 S HN 0.539 nan 8.310 nan 0.000 0.480 18 D N 3.188 123.584 120.400 -0.007 0.000 2.249 18 D HA 0.099 4.740 4.640 0.001 0.000 0.205 18 D C 2.021 178.318 176.300 -0.004 0.000 0.962 18 D CA 1.135 55.132 54.000 -0.005 0.000 0.860 18 D CB -0.167 40.630 40.800 -0.004 0.000 0.955 18 D HN 0.600 nan 8.370 nan 0.000 0.505 19 A N 1.045 123.862 122.820 -0.005 0.000 1.902 19 A HA -0.073 4.247 4.320 0.001 0.000 0.217 19 A C 2.145 179.727 177.584 -0.003 0.000 1.181 19 A CA 0.819 52.854 52.037 -0.004 0.000 0.623 19 A CB -0.594 18.404 19.000 -0.004 0.000 0.818 19 A HN 0.196 nan 8.150 nan 0.000 0.443 20 L N -1.278 119.942 121.223 -0.004 0.000 2.591 20 L HA 0.089 4.430 4.340 0.001 0.000 0.228 20 L C 0.127 176.996 176.870 -0.003 0.000 1.133 20 L CA -0.206 54.633 54.840 -0.003 0.000 0.880 20 L CB -0.236 41.820 42.059 -0.005 0.000 1.033 20 L HN 0.334 nan 8.230 nan 0.000 0.450 21 R N 0.578 121.076 120.500 -0.003 0.000 3.251 21 R HA -0.194 4.146 4.340 0.001 0.000 0.249 21 R C -0.325 175.972 176.300 -0.005 0.000 0.949 21 R CA 0.629 56.727 56.100 -0.003 0.000 0.645 21 R CB -1.742 28.558 30.300 -0.000 0.000 1.065 21 R HN 0.283 nan 8.270 nan 0.000 0.452 22 M N 1.894 121.489 119.600 -0.008 0.000 2.093 22 M HA 0.179 4.660 4.480 0.001 0.000 0.297 22 M C -0.325 175.967 176.300 -0.013 0.000 0.938 22 M CA -0.627 54.665 55.300 -0.013 0.000 0.920 22 M CB 1.135 33.725 32.600 -0.017 0.000 1.517 22 M HN 0.163 nan 8.290 nan 0.000 0.427 23 D N 3.363 123.756 120.400 -0.012 0.000 2.382 23 D HA 0.155 4.795 4.640 0.001 0.000 0.240 23 D C 0.702 176.993 176.300 -0.014 0.000 1.146 23 D CA 0.120 54.113 54.000 -0.012 0.000 0.897 23 D CB 0.960 41.755 40.800 -0.010 0.000 1.197 23 D HN 0.698 nan 8.370 nan 0.000 0.432 24 A N 2.052 124.865 122.820 -0.013 0.000 1.917 24 A HA -0.305 4.015 4.320 0.001 0.000 0.219 24 A C 1.824 179.399 177.584 -0.016 0.000 1.182 24 A CA 2.313 54.341 52.037 -0.015 0.000 0.633 24 A CB -0.900 18.093 19.000 -0.012 0.000 0.819 24 A HN 0.809 nan 8.150 nan 0.000 0.448 25 D N -1.183 119.209 120.400 -0.013 0.000 2.103 25 D HA -0.217 4.423 4.640 0.001 0.000 0.190 25 D C 2.181 178.470 176.300 -0.017 0.000 0.997 25 D CA 1.846 55.838 54.000 -0.013 0.000 0.833 25 D CB -0.086 40.708 40.800 -0.010 0.000 0.961 25 D HN 0.406 nan 8.370 nan 0.000 0.447 26 R N -0.379 120.109 120.500 -0.019 0.000 2.073 26 R HA -0.071 4.269 4.340 0.001 0.000 0.234 26 R C 2.245 178.527 176.300 -0.030 0.000 1.134 26 R CA 1.539 57.624 56.100 -0.024 0.000 0.952 26 R CB -0.431 29.854 30.300 -0.025 0.000 0.850 26 R HN 0.241 nan 8.270 nan 0.000 0.433 27 A N 0.435 123.238 122.820 -0.029 0.000 1.902 27 A HA -0.243 4.077 4.320 0.001 0.000 0.217 27 A C 2.028 179.588 177.584 -0.039 0.000 1.181 27 A CA 1.783 53.800 52.037 -0.034 0.000 0.623 27 A CB -0.642 18.340 19.000 -0.030 0.000 0.818 27 A HN 0.565 nan 8.150 nan 0.000 0.443 28 E N -0.276 119.904 120.200 -0.033 0.000 2.085 28 E HA -0.283 4.068 4.350 0.001 0.000 0.194 28 E C 2.132 178.708 176.600 -0.040 0.000 0.994 28 E CA 1.569 57.948 56.400 -0.034 0.000 0.801 28 E CB -0.188 29.498 29.700 -0.024 0.000 0.743 28 E HN 0.770 nan 8.360 nan 0.000 0.453 29 Q N -0.457 119.321 119.800 -0.036 0.000 2.084 29 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 29 Q C 2.444 178.406 176.000 -0.063 0.000 0.978 29 Q CA 1.643 57.423 55.803 -0.039 0.000 0.844 29 Q CB -0.087 28.635 28.738 -0.027 0.000 0.898 29 Q HN 0.438 nan 8.270 nan 0.000 0.426 30 C N -0.452 118.808 119.300 -0.067 0.000 2.466 30 C HA -0.056 4.405 4.460 0.001 0.000 0.278 30 C C 2.685 177.607 174.990 -0.114 0.000 1.288 30 C CA 0.201 59.165 59.018 -0.091 0.000 1.722 30 C CB -0.698 27.000 27.740 -0.070 0.000 2.017 30 C HN 0.331 nan 8.230 nan 0.000 0.488 31 V N 1.484 121.343 119.914 -0.091 0.000 2.332 31 V HA -0.228 3.892 4.120 0.001 0.000 0.248 31 V C 2.099 178.121 176.094 -0.120 0.000 1.055 31 V CA 2.315 64.554 62.300 -0.102 0.000 1.038 31 V CB -0.716 31.056 31.823 -0.084 0.000 0.651 31 V HN 0.483 nan 8.190 nan 0.000 0.450 32 D N 0.347 120.688 120.400 -0.098 0.000 2.104 32 D HA -0.146 4.494 4.640 0.001 0.000 0.194 32 D C 2.217 178.432 176.300 -0.141 0.000 0.994 32 D CA 1.735 55.685 54.000 -0.084 0.000 0.830 32 D CB -0.409 40.364 40.800 -0.046 0.000 0.959 32 D HN 0.453 nan 8.370 nan 0.000 0.452 33 A N 0.495 123.166 122.820 -0.248 0.000 1.877 33 A HA -0.108 4.212 4.320 0.001 0.000 0.216 33 A C 2.400 179.702 177.584 -0.469 0.000 1.186 33 A CA 0.993 52.671 52.037 -0.598 0.000 0.620 33 A CB -0.808 17.644 19.000 -0.913 0.000 0.822 33 A HN 0.212 nan 8.150 nan 0.000 0.443 34 L N -0.457 120.597 121.223 -0.282 0.000 2.093 34 L HA -0.163 4.178 4.340 0.001 0.000 0.208 34 L C 2.347 179.152 176.870 -0.108 0.000 1.085 34 L CA 1.096 55.838 54.840 -0.164 0.000 0.755 34 L CB -0.638 41.350 42.059 -0.119 0.000 0.904 34 L HN 0.329 nan 8.230 nan 0.000 0.435 35 N N 0.338 118.959 118.700 -0.132 0.000 2.166 35 N HA -0.143 4.598 4.740 0.001 0.000 0.186 35 N C 1.819 177.372 175.510 0.072 0.000 1.019 35 N CA 1.498 54.463 53.050 -0.143 0.000 0.856 35 N CB -0.089 38.167 38.487 -0.385 0.000 0.993 35 N HN 0.327 nan 8.380 nan 0.000 0.426 36 A N 0.461 123.320 122.820 0.065 0.000 1.929 36 A HA -0.088 4.232 4.320 0.001 0.000 0.216 36 A C 1.827 179.480 177.584 0.116 0.000 1.176 36 A CA 1.362 53.473 52.037 0.123 0.000 0.628 36 A CB -0.296 18.769 19.000 0.108 0.000 0.816 36 A HN 0.118 nan 8.150 nan 0.000 0.444 37 D N -0.393 120.057 120.400 0.084 0.000 2.117 37 D HA -0.109 4.532 4.640 0.001 0.000 0.198 37 D C 1.859 178.194 176.300 0.058 0.000 0.982 37 D CA 1.081 55.137 54.000 0.093 0.000 0.828 37 D CB -0.379 40.477 40.800 0.094 0.000 0.967 37 D HN 0.318 nan 8.370 nan 0.000 0.464 38 L N 1.161 122.414 121.223 0.051 0.000 2.013 38 L HA -0.160 4.181 4.340 0.001 0.000 0.212 38 L C 2.077 179.028 176.870 0.135 0.000 1.073 38 L CA 2.073 56.947 54.840 0.058 0.000 0.753 38 L CB -1.001 41.100 42.059 0.070 0.000 0.890 38 L HN -0.011 nan 8.230 nan 0.000 0.432 39 A N -0.442 122.490 122.820 0.187 0.000 1.883 39 A HA -0.236 4.084 4.320 0.001 0.000 0.217 39 A C 2.127 179.790 177.584 0.130 0.000 1.186 39 A CA 1.961 54.107 52.037 0.181 0.000 0.624 39 A CB -0.847 18.244 19.000 0.151 0.000 0.822 39 A HN 0.627 nan 8.150 nan 0.000 0.444 40 N N -0.036 118.717 118.700 0.089 0.000 2.188 40 N HA -0.097 4.643 4.740 0.001 0.000 0.184 40 N C 1.655 177.179 175.510 0.022 0.000 1.018 40 N CA 1.476 54.556 53.050 0.051 0.000 0.858 40 N CB -0.458 38.052 38.487 0.038 0.000 0.989 40 N HN 0.255 nan 8.380 nan 0.000 0.426 41 V N 0.134 120.050 119.914 0.002 0.000 2.515 41 V HA -0.185 3.935 4.120 0.001 0.000 0.250 41 V C 1.715 177.776 176.094 -0.055 0.000 1.058 41 V CA 1.214 63.469 62.300 -0.075 0.000 1.064 41 V CB -0.574 31.172 31.823 -0.129 0.000 0.675 41 V HN 0.314 nan 8.190 nan 0.000 0.461 42 Y N -0.102 120.206 120.300 0.013 0.000 2.337 42 Y HA -0.148 4.402 4.550 0.001 0.000 0.293 42 Y C 2.466 178.449 175.900 0.139 0.000 1.123 42 Y CA 1.322 59.449 58.100 0.044 0.000 1.201 42 Y CB 0.212 38.700 38.460 0.046 0.000 1.011 42 Y HN 0.240 nan 8.280 nan 0.000 0.545 43 V N -1.044 119.022 119.914 0.253 0.000 2.515 43 V HA -0.217 3.904 4.120 0.001 0.000 0.250 43 V C 2.032 178.175 176.094 0.082 0.000 1.058 43 V CA 1.510 63.921 62.300 0.184 0.000 1.064 43 V CB -0.784 31.102 31.823 0.104 0.000 0.675 43 V HN 0.379 nan 8.190 nan 0.000 0.461 44 L N 0.349 121.572 121.223 -0.000 0.000 1.990 44 L HA -0.147 4.193 4.340 0.001 0.000 0.213 44 L C 2.447 179.251 176.870 -0.110 0.000 1.072 44 L CA 2.944 57.705 54.840 -0.130 0.000 0.755 44 L CB -1.329 40.583 42.059 -0.245 0.000 0.889 44 L HN 0.592 nan 8.230 nan 0.000 0.432 45 Y N -0.355 119.845 120.300 -0.168 0.000 2.081 45 Y HA -0.343 4.207 4.550 0.001 0.000 0.280 45 Y C 2.735 178.512 175.900 -0.204 0.000 1.163 45 Y CA 2.406 60.388 58.100 -0.197 0.000 1.135 45 Y CB -0.646 37.702 38.460 -0.188 0.000 0.970 45 Y HN 0.379 nan 8.280 nan 0.000 0.498 46 H N -0.158 118.885 119.070 -0.045 0.000 2.421 46 H HA -0.175 4.382 4.556 0.001 0.000 0.298 46 H C 2.179 177.304 175.328 -0.338 0.000 1.087 46 H CA 1.900 57.815 56.048 -0.222 0.000 1.330 46 H CB -0.198 29.584 29.762 0.033 0.000 1.388 46 H HN 0.578 nan 8.280 nan 0.000 0.526 47 Q N 0.477 120.169 119.800 -0.181 0.000 2.137 47 Q HA -0.026 4.314 4.340 0.001 0.000 0.198 47 Q C 2.401 178.023 176.000 -0.630 0.000 0.960 47 Q CA 0.334 55.923 55.803 -0.355 0.000 0.847 47 Q CB 0.171 28.742 28.738 -0.278 0.000 0.915 47 Q HN 0.352 nan 8.270 nan 0.000 0.448 48 L N 0.560 121.493 121.223 -0.483 0.000 2.042 48 L HA -0.231 4.109 4.340 0.001 0.000 0.210 48 L C 2.453 179.048 176.870 -0.459 0.000 1.076 48 L CA 0.981 55.577 54.840 -0.406 0.000 0.749 48 L CB -0.484 41.405 42.059 -0.283 0.000 0.893 48 L HN 0.126 nan 8.230 nan 0.000 0.432 49 K N 0.521 120.507 120.400 -0.690 0.000 2.009 49 K HA -0.235 4.086 4.320 0.001 0.000 0.210 49 K C 1.964 177.771 176.600 -1.321 0.000 1.049 49 K CA 1.408 57.041 56.287 -1.089 0.000 0.929 49 K CB -0.484 31.211 32.500 -1.342 0.000 0.714 49 K HN 0.269 nan 8.250 nan 0.000 0.440 50 K N 0.529 120.404 120.400 -0.875 0.000 2.015 50 K HA -0.230 4.090 4.320 0.001 0.000 0.216 50 K C 2.031 178.658 176.600 0.045 0.000 1.052 50 K CA 1.871 57.991 56.287 -0.278 0.000 0.937 50 K CB -0.198 32.298 32.500 -0.008 0.000 0.719 50 K HN 0.213 nan 8.250 nan 0.000 0.446 51 H N -0.819 118.200 119.070 -0.086 0.000 2.421 51 H HA -0.121 4.435 4.556 0.001 0.000 0.298 51 H C 2.172 177.566 175.328 0.111 0.000 1.087 51 H CA 1.616 57.684 56.048 0.034 0.000 1.330 51 H CB -0.873 28.917 29.762 0.048 0.000 1.388 51 H HN 0.491 nan 8.280 nan 0.000 0.526 52 H N 0.517 119.594 119.070 0.012 0.000 2.293 52 H HA -0.166 4.390 4.556 0.001 0.000 0.300 52 H C 1.592 177.098 175.328 0.296 0.000 1.082 52 H CA 1.664 57.769 56.048 0.095 0.000 1.308 52 H CB -0.617 29.057 29.762 -0.147 0.000 1.375 52 H HN 0.257 nan 8.280 nan 0.000 0.495 53 W N 0.944 122.354 121.300 0.184 0.000 2.363 53 W HA -0.053 4.607 4.660 0.001 0.000 0.296 53 W C 1.754 178.323 176.519 0.084 0.000 1.212 53 W CA 0.934 58.306 57.345 0.046 0.000 1.260 53 W CB -0.742 28.700 29.460 -0.030 0.000 1.131 53 W HN 0.357 nan 8.180 nan 0.000 0.530 54 N N -0.441 118.461 118.700 0.338 0.000 2.254 54 N HA -0.013 4.727 4.740 0.001 0.000 0.190 54 N C 0.391 175.989 175.510 0.147 0.000 1.107 54 N CA 0.086 53.258 53.050 0.204 0.000 0.869 54 N CB 0.887 39.479 38.487 0.175 0.000 0.983 54 N HN -0.179 nan 8.380 nan 0.000 0.487 55 V N 1.768 121.813 119.914 0.219 0.000 2.655 55 V HA 0.040 4.161 4.120 0.001 0.000 0.300 55 V C -0.102 176.088 176.094 0.159 0.000 1.044 55 V CA 0.355 62.770 62.300 0.192 0.000 1.095 55 V CB 0.626 32.598 31.823 0.248 0.000 0.952 55 V HN 0.135 nan 8.190 nan 0.000 0.485 56 E N 3.947 124.192 120.200 0.076 0.000 2.416 56 E HA 0.757 5.107 4.350 0.001 0.000 0.273 56 E C -0.038 176.594 176.600 0.053 0.000 0.935 56 E CA -0.245 56.126 56.400 -0.049 0.000 0.784 56 E CB 2.131 31.776 29.700 -0.092 0.000 1.301 56 E HN 1.233 nan 8.360 nan 0.000 0.454 57 G N 0.142 108.960 108.800 0.029 0.000 2.396 57 G HA2 -0.042 3.918 3.960 0.001 0.000 0.254 57 G HA3 -0.042 3.918 3.960 0.001 0.000 0.254 57 G C 0.363 175.366 174.900 0.173 0.000 1.248 57 G CA -0.182 44.963 45.100 0.075 0.000 1.033 57 G HN 0.603 nan 8.290 nan 0.000 0.502 58 A N -0.855 122.038 122.820 0.121 0.000 2.015 58 A HA 0.298 4.618 4.320 0.001 0.000 0.219 58 A C 1.651 179.315 177.584 0.133 0.000 1.163 58 A CA 2.388 54.496 52.037 0.119 0.000 0.646 58 A CB -0.271 18.773 19.000 0.073 0.000 0.806 58 A HN 0.754 nan 8.150 nan 0.000 0.448 59 E N -0.894 119.384 120.200 0.129 0.000 2.496 59 E HA 0.196 4.547 4.350 0.001 0.000 0.200 59 E C 0.863 177.514 176.600 0.085 0.000 1.016 59 E CA -0.223 56.232 56.400 0.091 0.000 0.962 59 E CB -0.273 29.465 29.700 0.063 0.000 1.071 59 E HN 0.778 nan 8.360 nan 0.000 0.457 60 F N 0.245 120.220 119.950 0.042 0.000 2.216 60 F HA -0.039 4.488 4.527 0.001 0.000 0.300 60 F C 1.971 177.839 175.800 0.113 0.000 1.085 60 F CA 0.988 59.023 58.000 0.059 0.000 1.326 60 F CB 0.125 39.154 39.000 0.048 0.000 1.027 60 F HN -0.068 nan 8.300 nan 0.000 0.497 61 R N 0.455 120.340 120.500 -1.024 0.000 2.080 61 R HA -0.102 4.238 4.340 0.001 0.000 0.222 61 R C 1.933 178.050 176.300 -0.305 0.000 1.107 61 R CA 1.556 57.075 56.100 -0.967 0.000 0.980 61 R CB -0.606 29.199 30.300 -0.824 0.000 0.879 61 R HN 0.451 nan 8.270 nan 0.000 0.439 62 D N 0.257 120.557 120.400 -0.167 0.000 2.097 62 D HA -0.168 4.472 4.640 0.001 0.000 0.195 62 D C 1.968 178.288 176.300 0.034 0.000 0.989 62 D CA 1.198 55.186 54.000 -0.020 0.000 0.827 62 D CB 0.011 40.842 40.800 0.052 0.000 0.966 62 D HN 0.191 nan 8.370 nan 0.000 0.456 63 L N -0.597 120.616 121.223 -0.015 0.000 2.083 63 L HA -0.146 4.195 4.340 0.001 0.000 0.209 63 L C 2.391 179.302 176.870 0.068 0.000 1.083 63 L CA 1.234 56.068 54.840 -0.010 0.000 0.752 63 L CB -0.568 41.443 42.059 -0.079 0.000 0.899 63 L HN 0.271 nan 8.230 nan 0.000 0.433 64 H N 0.265 119.308 119.070 -0.045 0.000 2.353 64 H HA -0.152 4.404 4.556 0.001 0.000 0.300 64 H C 2.053 177.208 175.328 -0.289 0.000 1.090 64 H CA 1.776 57.780 56.048 -0.074 0.000 1.327 64 H CB -0.051 29.736 29.762 0.041 0.000 1.383 64 H HN 0.184 nan 8.280 nan 0.000 0.508 65 L N -1.116 119.888 121.223 -0.365 0.000 2.131 65 L HA -0.065 4.276 4.340 0.001 0.000 0.206 65 L C 2.280 179.011 176.870 -0.232 0.000 1.087 65 L CA 1.033 55.646 54.840 -0.378 0.000 0.767 65 L CB -0.508 41.452 42.059 -0.165 0.000 0.917 65 L HN 0.271 nan 8.230 nan 0.000 0.441 66 F N 1.092 120.944 119.950 -0.163 0.000 2.113 66 F HA -0.172 4.355 4.527 0.001 0.000 0.297 66 F C 2.092 177.825 175.800 -0.111 0.000 1.103 66 F CA 1.507 59.471 58.000 -0.060 0.000 1.248 66 F CB -0.203 38.862 39.000 0.109 0.000 0.999 66 F HN -0.140 nan 8.300 nan 0.000 0.475 67 L N -0.025 121.044 121.223 -0.257 0.000 2.217 67 L HA -0.012 4.328 4.340 0.001 0.000 0.211 67 L C 2.759 179.401 176.870 -0.380 0.000 1.107 67 L CA 1.014 55.662 54.840 -0.320 0.000 0.783 67 L CB -1.418 40.613 42.059 -0.048 0.000 0.919 67 L HN 0.348 nan 8.230 nan 0.000 0.442 68 G N -0.447 107.994 108.800 -0.598 0.000 2.402 68 G HA2 -0.202 3.758 3.960 0.001 0.000 0.216 68 G HA3 -0.202 3.758 3.960 0.001 0.000 0.216 68 G C 1.460 176.207 174.900 -0.255 0.000 1.162 68 G CA 0.331 45.171 45.100 -0.432 0.000 0.777 68 G HN 0.348 nan 8.290 nan 0.000 0.539 69 E N 0.302 120.317 120.200 -0.309 0.000 2.077 69 E HA -0.016 4.334 4.350 0.001 0.000 0.193 69 E C 2.893 179.324 176.600 -0.282 0.000 0.989 69 E CA 0.743 56.996 56.400 -0.245 0.000 0.800 69 E CB -0.124 29.440 29.700 -0.226 0.000 0.746 69 E HN 0.397 nan 8.360 nan 0.000 0.452 70 A N 1.235 123.784 122.820 -0.452 0.000 1.930 70 A HA -0.108 4.212 4.320 0.001 0.000 0.217 70 A C 2.359 179.846 177.584 -0.161 0.000 1.175 70 A CA 1.568 53.398 52.037 -0.346 0.000 0.627 70 A CB -0.602 18.120 19.000 -0.464 0.000 0.815 70 A HN 0.308 nan 8.150 nan 0.000 0.443 71 A N -0.256 122.464 122.820 -0.168 0.000 1.908 71 A HA -0.230 4.091 4.320 0.001 0.000 0.218 71 A C 2.049 179.682 177.584 0.082 0.000 1.181 71 A CA 1.886 53.872 52.037 -0.085 0.000 0.627 71 A CB -0.577 18.294 19.000 -0.215 0.000 0.818 71 A HN 0.677 nan 8.150 nan 0.000 0.445 72 E N -0.951 119.259 120.200 0.017 0.000 2.110 72 E HA -0.160 4.190 4.350 0.001 0.000 0.193 72 E C 1.921 178.508 176.600 -0.022 0.000 0.988 72 E CA 1.585 58.000 56.400 0.026 0.000 0.804 72 E CB -0.125 29.570 29.700 -0.008 0.000 0.745 72 E HN 0.554 nan 8.360 nan 0.000 0.458 73 T N 0.417 114.940 114.554 -0.051 0.000 2.777 73 T HA -0.072 4.278 4.350 0.001 0.000 0.266 73 T C 1.814 176.478 174.700 -0.061 0.000 1.040 73 T CA 1.132 63.198 62.100 -0.058 0.000 1.141 73 T CB -0.235 68.596 68.868 -0.062 0.000 0.868 73 T HN 0.329 nan 8.240 nan 0.000 0.444 74 A N 1.446 124.239 122.820 -0.046 0.000 1.908 74 A HA -0.171 4.149 4.320 0.001 0.000 0.218 74 A C 2.235 179.697 177.584 -0.204 0.000 1.181 74 A CA 1.764 53.748 52.037 -0.088 0.000 0.627 74 A CB -0.584 18.385 19.000 -0.051 0.000 0.818 74 A HN 0.527 nan 8.150 nan 0.000 0.445 75 E N -0.247 119.841 120.200 -0.186 0.000 2.077 75 E HA -0.227 4.123 4.350 0.001 0.000 0.193 75 E C 1.938 178.348 176.600 -0.315 0.000 0.989 75 E CA 1.527 57.674 56.400 -0.423 0.000 0.800 75 E CB -0.101 29.400 29.700 -0.333 0.000 0.746 75 E HN 0.786 nan 8.360 nan 0.000 0.452 76 E N -0.226 119.867 120.200 -0.177 0.000 2.072 76 E HA -0.136 4.215 4.350 0.001 0.000 0.191 76 E C 2.207 178.723 176.600 -0.140 0.000 0.985 76 E CA 1.063 57.385 56.400 -0.131 0.000 0.801 76 E CB 0.123 29.774 29.700 -0.081 0.000 0.750 76 E HN 0.091 nan 8.360 nan 0.000 0.452 77 V N 1.528 121.355 119.914 -0.145 0.000 2.295 77 V HA -0.296 3.825 4.120 0.001 0.000 0.246 77 V C 2.361 178.347 176.094 -0.180 0.000 1.049 77 V CA 1.883 64.105 62.300 -0.130 0.000 1.024 77 V CB -0.793 30.970 31.823 -0.100 0.000 0.648 77 V HN 0.334 nan 8.190 nan 0.000 0.447 78 A N 0.142 122.779 122.820 -0.306 0.000 1.892 78 A HA -0.357 3.963 4.320 0.001 0.000 0.218 78 A C 2.036 179.472 177.584 -0.247 0.000 1.188 78 A CA 2.470 54.268 52.037 -0.398 0.000 0.631 78 A CB -0.866 17.522 19.000 -1.021 0.000 0.822 78 A HN 0.633 nan 8.150 nan 0.000 0.447 79 D N -0.923 119.344 120.400 -0.222 0.000 2.116 79 D HA -0.185 4.456 4.640 0.001 0.000 0.193 79 D C 1.964 178.220 176.300 -0.073 0.000 0.998 79 D CA 1.654 55.591 54.000 -0.106 0.000 0.836 79 D CB -0.040 40.708 40.800 -0.087 0.000 0.951 79 D HN 0.378 nan 8.370 nan 0.000 0.449 80 E N -0.323 119.831 120.200 -0.078 0.000 2.051 80 E HA -0.138 4.212 4.350 0.001 0.000 0.192 80 E C 2.226 178.798 176.600 -0.046 0.000 0.991 80 E CA 0.441 56.810 56.400 -0.051 0.000 0.799 80 E CB -0.342 29.329 29.700 -0.048 0.000 0.748 80 E HN 0.303 nan 8.360 nan 0.000 0.449 81 L N 0.778 121.964 121.223 -0.060 0.000 2.012 81 L HA -0.143 4.198 4.340 0.001 0.000 0.210 81 L C 2.391 179.233 176.870 -0.048 0.000 1.073 81 L CA 1.838 56.646 54.840 -0.053 0.000 0.748 81 L CB -1.597 40.426 42.059 -0.060 0.000 0.891 81 L HN 0.033 nan 8.230 nan 0.000 0.431 82 A N -0.851 121.944 122.820 -0.040 0.000 1.877 82 A HA -0.222 4.099 4.320 0.001 0.000 0.216 82 A C 2.235 179.804 177.584 -0.025 0.000 1.186 82 A CA 1.701 53.725 52.037 -0.021 0.000 0.620 82 A CB -0.491 18.518 19.000 0.015 0.000 0.822 82 A HN 0.510 nan 8.150 nan 0.000 0.443 83 E N -1.182 119.004 120.200 -0.023 0.000 2.106 83 E HA -0.191 4.160 4.350 0.001 0.000 0.192 83 E C 2.298 178.885 176.600 -0.022 0.000 0.984 83 E CA 1.079 57.468 56.400 -0.019 0.000 0.806 83 E CB -0.089 29.601 29.700 -0.016 0.000 0.750 83 E HN 0.428 nan 8.360 nan 0.000 0.458 84 R N 0.872 121.355 120.500 -0.027 0.000 2.075 84 R HA -0.093 4.247 4.340 0.001 0.000 0.232 84 R C 2.104 178.382 176.300 -0.038 0.000 1.126 84 R CA 0.900 56.984 56.100 -0.027 0.000 0.963 84 R CB -0.731 29.553 30.300 -0.027 0.000 0.858 84 R HN 0.002 nan 8.270 nan 0.000 0.435 85 V N 1.061 120.945 119.914 -0.050 0.000 2.282 85 V HA -0.302 3.819 4.120 0.001 0.000 0.249 85 V C 2.500 178.564 176.094 -0.049 0.000 1.057 85 V CA 2.276 64.538 62.300 -0.063 0.000 1.032 85 V CB -0.612 31.159 31.823 -0.087 0.000 0.645 85 V HN 0.457 nan 8.190 nan 0.000 0.447 86 Q N -0.449 119.328 119.800 -0.038 0.000 2.119 86 Q HA -0.136 4.205 4.340 0.001 0.000 0.201 86 Q C 2.284 178.269 176.000 -0.024 0.000 0.972 86 Q CA 1.843 57.629 55.803 -0.029 0.000 0.847 86 Q CB -0.260 28.466 28.738 -0.020 0.000 0.903 86 Q HN 0.641 nan 8.270 nan 0.000 0.433 87 A N 0.438 123.245 122.820 -0.022 0.000 1.969 87 A HA -0.082 4.239 4.320 0.001 0.000 0.218 87 A C 1.970 179.543 177.584 -0.019 0.000 1.169 87 A CA 0.768 52.794 52.037 -0.017 0.000 0.635 87 A CB -0.442 18.550 19.000 -0.014 0.000 0.810 87 A HN 0.388 nan 8.150 nan 0.000 0.445 88 L N -1.068 120.140 121.223 -0.026 0.000 2.627 88 L HA 0.178 4.518 4.340 0.001 0.000 0.233 88 L C 1.557 178.411 176.870 -0.028 0.000 1.144 88 L CA 0.516 55.340 54.840 -0.028 0.000 0.892 88 L CB -0.149 41.888 42.059 -0.036 0.000 1.039 88 L HN 0.593 nan 8.230 nan 0.000 0.442 89 G N -0.363 108.421 108.800 -0.027 0.000 2.141 89 G HA2 -0.212 3.749 3.960 0.001 0.000 0.242 89 G HA3 -0.212 3.749 3.960 0.001 0.000 0.242 89 G C 0.458 175.341 174.900 -0.029 0.000 0.982 89 G CA -0.102 44.984 45.100 -0.024 0.000 0.662 89 G HN 0.512 nan 8.290 nan 0.000 0.527 90 G N -1.519 107.258 108.800 -0.039 0.000 2.568 90 G HA2 0.682 4.642 3.960 0.001 0.000 0.293 90 G HA3 0.682 4.642 3.960 0.001 0.000 0.293 90 G C -0.444 174.426 174.900 -0.049 0.000 1.347 90 G CA -0.077 44.993 45.100 -0.049 0.000 1.039 90 G HN 0.965 nan 8.290 nan 0.000 0.523 91 V N 2.414 122.291 119.914 -0.062 0.000 2.349 91 V HA 0.322 4.442 4.120 0.001 0.000 0.284 91 V C -2.027 174.010 176.094 -0.095 0.000 1.014 91 V CA -1.343 60.926 62.300 -0.052 0.000 0.826 91 V CB 1.522 33.332 31.823 -0.022 0.000 1.009 91 V HN 0.613 nan 8.190 nan 0.000 0.431 92 P HA 0.109 nan 4.420 nan 0.000 0.267 92 P C -0.290 176.988 177.300 -0.038 0.000 1.205 92 P CA -0.110 62.931 63.100 -0.098 0.000 0.765 92 P CB 0.389 32.071 31.700 -0.031 0.000 0.828 93 H N 1.773 120.858 119.070 0.024 0.000 3.001 93 H HA 0.122 4.679 4.556 0.001 0.000 0.334 93 H C 1.141 176.484 175.328 0.025 0.000 1.034 93 H CA 0.579 56.641 56.048 0.024 0.000 1.420 93 H CB 0.455 30.238 29.762 0.035 0.000 1.405 93 H HN 0.557 nan 8.280 nan 0.000 0.593 94 A N 2.882 125.774 122.820 0.120 0.000 1.935 94 A HA 0.098 4.418 4.320 0.001 0.000 0.202 94 A C 0.865 178.437 177.584 -0.020 0.000 1.772 94 A CA 0.430 52.490 52.037 0.038 0.000 1.013 94 A CB -0.408 18.609 19.000 0.029 0.000 1.077 94 A HN 0.621 nan 8.150 nan 0.000 0.565 95 S N 0.632 116.325 115.700 -0.011 0.000 2.585 95 S HA 0.353 4.824 4.470 0.001 0.000 0.273 95 S C -1.801 172.767 174.600 -0.053 0.000 1.339 95 S CA -0.613 57.565 58.200 -0.036 0.000 1.028 95 S CB 0.939 64.125 63.200 -0.024 0.000 0.906 95 S HN 0.103 nan 8.310 nan 0.000 0.528 96 P HA -0.149 nan 4.420 nan 0.000 0.215 96 P C 1.486 178.752 177.300 -0.056 0.000 1.157 96 P CA 1.456 64.510 63.100 -0.075 0.000 0.868 96 P CB 0.000 31.640 31.700 -0.100 0.000 0.788 97 E N -0.728 119.442 120.200 -0.050 0.000 2.085 97 E HA -0.178 4.172 4.350 0.001 0.000 0.194 97 E C 1.571 178.141 176.600 -0.050 0.000 0.994 97 E CA 1.943 58.317 56.400 -0.044 0.000 0.801 97 E CB -0.587 29.091 29.700 -0.036 0.000 0.743 97 E HN 0.108 nan 8.360 nan 0.000 0.453 98 T N 1.384 115.906 114.554 -0.054 0.000 2.746 98 T HA -0.136 4.214 4.350 0.001 0.000 0.267 98 T C 1.884 176.509 174.700 -0.126 0.000 1.039 98 T CA 1.282 63.325 62.100 -0.093 0.000 1.142 98 T CB -0.196 68.634 68.868 -0.065 0.000 0.866 98 T HN 0.154 nan 8.240 nan 0.000 0.444 99 L N 0.572 121.765 121.223 -0.049 0.000 2.017 99 L HA -0.153 4.187 4.340 0.001 0.000 0.208 99 L C 2.916 179.787 176.870 0.000 0.000 1.073 99 L CA 1.527 56.371 54.840 0.007 0.000 0.745 99 L CB -0.504 41.593 42.059 0.064 0.000 0.894 99 L HN 0.288 nan 8.230 nan 0.000 0.432 100 Q N -0.200 119.597 119.800 -0.005 0.000 2.079 100 Q HA -0.192 4.148 4.340 0.001 0.000 0.200 100 Q C 2.255 178.242 176.000 -0.023 0.000 0.974 100 Q CA 1.676 57.479 55.803 -0.000 0.000 0.840 100 Q CB -0.075 28.659 28.738 -0.007 0.000 0.898 100 Q HN 0.488 nan 8.270 nan 0.000 0.430 101 A N 0.681 123.472 122.820 -0.049 0.000 1.933 101 A HA -0.164 4.157 4.320 0.001 0.000 0.218 101 A C 1.761 179.299 177.584 -0.076 0.000 1.175 101 A CA 1.518 53.520 52.037 -0.058 0.000 0.628 101 A CB -0.368 18.591 19.000 -0.069 0.000 0.814 101 A HN 0.391 nan 8.150 nan 0.000 0.444 102 E N -0.017 120.103 120.200 -0.133 0.000 2.481 102 E HA 0.204 4.555 4.350 0.001 0.000 0.195 102 E C 0.756 177.334 176.600 -0.037 0.000 1.047 102 E CA 0.549 56.862 56.400 -0.145 0.000 0.867 102 E CB -0.285 29.174 29.700 -0.402 0.000 0.858 102 E HN 0.544 nan 8.360 nan 0.000 0.513 103 A N 1.455 124.268 122.820 -0.011 0.000 2.388 103 A HA 0.190 4.510 4.320 0.001 0.000 0.257 103 A C 1.314 178.910 177.584 0.021 0.000 1.095 103 A CA 0.145 52.197 52.037 0.025 0.000 0.791 103 A CB 0.449 19.471 19.000 0.036 0.000 1.029 103 A HN 0.136 nan 8.150 nan 0.000 0.489 104 S N 1.382 117.100 115.700 0.031 0.000 2.503 104 S HA 0.128 4.598 4.470 0.001 0.000 0.217 104 S C 0.771 175.384 174.600 0.022 0.000 0.999 104 S CA 0.498 58.714 58.200 0.026 0.000 0.914 104 S CB -1.190 62.030 63.200 0.034 0.000 0.782 104 S HN 1.486 nan 8.310 nan 0.000 0.520 105 V N 0.527 120.454 119.914 0.022 0.000 3.133 105 V HA 0.406 4.527 4.120 0.001 0.000 0.305 105 V C -0.409 175.695 176.094 0.016 0.000 1.084 105 V CA -0.955 61.355 62.300 0.017 0.000 1.089 105 V CB 0.300 32.128 31.823 0.008 0.000 1.073 105 V HN 0.158 nan 8.190 nan 0.000 0.477 106 D N 1.935 122.344 120.400 0.016 0.000 2.256 106 D HA 0.463 5.103 4.640 0.001 0.000 0.250 106 D C -0.014 176.299 176.300 0.021 0.000 1.093 106 D CA 0.065 54.075 54.000 0.016 0.000 0.882 106 D CB 1.893 42.701 40.800 0.014 0.000 1.185 106 D HN 0.855 nan 8.370 nan 0.000 0.437 107 V N -0.567 119.363 119.914 0.026 0.000 2.667 107 V HA 0.435 4.555 4.120 0.001 0.000 0.308 107 V C 0.152 176.278 176.094 0.052 0.000 1.048 107 V CA -0.886 61.437 62.300 0.038 0.000 0.928 107 V CB 1.906 33.751 31.823 0.037 0.000 1.004 107 V HN 0.362 nan 8.190 nan 0.000 0.444 108 E N 2.462 122.712 120.200 0.084 0.000 2.398 108 E HA 0.149 4.499 4.350 0.001 0.000 0.263 108 E C -0.333 176.347 176.600 0.133 0.000 1.046 108 E CA 0.025 56.499 56.400 0.124 0.000 0.908 108 E CB 0.662 30.496 29.700 0.225 0.000 0.963 108 E HN 1.014 nan 8.360 nan 0.000 0.431 109 D N 1.763 122.258 120.400 0.159 0.000 2.346 109 D HA -0.074 4.567 4.640 0.001 0.000 0.249 109 D C 0.583 176.981 176.300 0.164 0.000 1.308 109 D CA -0.080 54.006 54.000 0.144 0.000 0.987 109 D CB 0.470 41.353 40.800 0.138 0.000 1.114 109 D HN 0.244 nan 8.370 nan 0.000 0.529 110 E N -0.817 119.447 120.200 0.106 0.000 2.482 110 E HA -0.003 4.347 4.350 0.001 0.000 0.196 110 E C -0.240 176.383 176.600 0.038 0.000 1.047 110 E CA 0.264 56.710 56.400 0.077 0.000 0.869 110 E CB -0.204 29.525 29.700 0.048 0.000 0.836 110 E HN 0.421 nan 8.360 nan 0.000 0.520 111 D N 0.188 120.591 120.400 0.004 0.000 2.360 111 D HA 0.089 4.730 4.640 0.001 0.000 0.242 111 D C -0.028 176.093 176.300 -0.299 0.000 1.184 111 D CA -0.125 53.765 54.000 -0.182 0.000 0.930 111 D CB 1.375 41.999 40.800 -0.293 0.000 1.161 111 D HN -0.267 nan 8.370 nan 0.000 0.447 112 V N 1.816 121.491 119.914 -0.398 0.000 2.398 112 V HA 0.254 4.375 4.120 0.001 0.000 0.286 112 V C -0.518 175.241 176.094 -0.558 0.000 1.026 112 V CA -0.549 61.571 62.300 -0.301 0.000 0.868 112 V CB 0.371 32.119 31.823 -0.125 0.000 0.982 112 V HN 0.360 nan 8.190 nan 0.000 0.443 113 Y N 1.714 121.995 120.300 -0.032 0.000 2.596 113 Y HA 0.475 5.025 4.550 0.001 0.000 0.326 113 Y C 0.656 176.518 175.900 -0.064 0.000 1.167 113 Y CA -1.171 56.903 58.100 -0.043 0.000 1.246 113 Y CB 0.689 39.121 38.460 -0.046 0.000 1.347 113 Y HN 0.802 nan 8.280 nan 0.000 0.515 114 D N -0.261 120.206 120.400 0.112 0.000 2.362 114 D HA -0.063 4.578 4.640 0.001 0.000 0.238 114 D C 0.809 177.117 176.300 0.015 0.000 1.212 114 D CA -0.192 53.834 54.000 0.045 0.000 0.902 114 D CB 0.668 41.495 40.800 0.044 0.000 1.180 114 D HN 0.463 nan 8.370 nan 0.000 0.445 115 I N 0.219 120.789 120.570 -0.001 0.000 2.315 115 I HA -0.144 4.026 4.170 0.001 0.000 0.248 115 I C 2.215 178.320 176.117 -0.019 0.000 1.117 115 I CA 1.241 62.528 61.300 -0.023 0.000 1.404 115 I CB -0.259 37.737 38.000 -0.006 0.000 1.071 115 I HN 0.383 nan 8.210 nan 0.000 0.419 116 R N -0.633 119.868 120.500 0.001 0.000 2.073 116 R HA -0.127 4.214 4.340 0.001 0.000 0.234 116 R C 2.168 178.474 176.300 0.010 0.000 1.134 116 R CA 2.005 58.112 56.100 0.011 0.000 0.952 116 R CB -0.939 29.371 30.300 0.016 0.000 0.850 116 R HN 0.346 nan 8.270 nan 0.000 0.433 117 T N 0.639 115.196 114.554 0.005 0.000 2.746 117 T HA -0.105 4.245 4.350 0.001 0.000 0.267 117 T C 2.020 176.705 174.700 -0.025 0.000 1.039 117 T CA 1.680 63.773 62.100 -0.013 0.000 1.142 117 T CB -0.119 68.743 68.868 -0.009 0.000 0.866 117 T HN 0.225 nan 8.240 nan 0.000 0.444 118 S N 1.260 116.920 115.700 -0.068 0.000 2.368 118 S HA -0.013 4.457 4.470 0.001 0.000 0.225 118 S C 1.926 176.547 174.600 0.034 0.000 1.030 118 S CA 0.677 58.747 58.200 -0.216 0.000 0.999 118 S CB -0.395 62.362 63.200 -0.737 0.000 0.844 118 S HN 0.148 nan 8.310 nan 0.000 0.459 119 L N 1.703 122.960 121.223 0.056 0.000 2.056 119 L HA 0.048 4.388 4.340 0.001 0.000 0.207 119 L C 2.627 179.590 176.870 0.154 0.000 1.078 119 L CA 1.566 56.497 54.840 0.153 0.000 0.749 119 L CB -1.523 40.596 42.059 0.101 0.000 0.901 119 L HN 0.304 nan 8.230 nan 0.000 0.433 120 A N -0.530 122.346 122.820 0.094 0.000 1.933 120 A HA -0.218 4.102 4.320 0.001 0.000 0.218 120 A C 2.119 179.758 177.584 0.092 0.000 1.175 120 A CA 1.771 53.858 52.037 0.082 0.000 0.628 120 A CB -0.586 18.441 19.000 0.045 0.000 0.814 120 A HN 0.488 nan 8.150 nan 0.000 0.444 121 N N 0.580 119.336 118.700 0.093 0.000 2.166 121 N HA -0.126 4.615 4.740 0.001 0.000 0.186 121 N C 1.082 176.675 175.510 0.138 0.000 1.019 121 N CA 1.539 54.650 53.050 0.100 0.000 0.856 121 N CB -0.421 38.134 38.487 0.113 0.000 0.993 121 N HN 0.451 nan 8.380 nan 0.000 0.426 122 D N 0.568 121.090 120.400 0.204 0.000 2.117 122 D HA -0.098 4.543 4.640 0.001 0.000 0.198 122 D C 1.950 178.413 176.300 0.271 0.000 0.982 122 D CA 0.470 54.592 54.000 0.204 0.000 0.828 122 D CB -0.196 40.780 40.800 0.294 0.000 0.967 122 D HN 0.236 nan 8.370 nan 0.000 0.464 123 M N 0.668 120.431 119.600 0.272 0.000 2.108 123 M HA -0.195 4.285 4.480 0.001 0.000 0.261 123 M C 2.039 178.462 176.300 0.205 0.000 1.066 123 M CA 1.708 57.166 55.300 0.262 0.000 1.107 123 M CB 0.055 32.752 32.600 0.162 0.000 1.356 123 M HN 0.011 nan 8.290 nan 0.000 0.406 124 A N 0.461 123.363 122.820 0.137 0.000 1.908 124 A HA -0.191 4.130 4.320 0.001 0.000 0.218 124 A C 1.973 179.607 177.584 0.083 0.000 1.181 124 A CA 1.941 54.034 52.037 0.094 0.000 0.627 124 A CB -1.069 17.967 19.000 0.060 0.000 0.818 124 A HN 0.625 nan 8.150 nan 0.000 0.445 125 I N -2.385 118.224 120.570 0.064 0.000 2.202 125 I HA -0.260 3.911 4.170 0.001 0.000 0.242 125 I C 2.394 178.515 176.117 0.007 0.000 1.091 125 I CA 1.407 62.706 61.300 -0.000 0.000 1.368 125 I CB -0.479 37.475 38.000 -0.077 0.000 1.058 125 I HN 0.405 nan 8.210 nan 0.000 0.410 126 Y N 1.082 121.406 120.300 0.040 0.000 2.165 126 Y HA -0.249 4.302 4.550 0.001 0.000 0.286 126 Y C 2.658 178.577 175.900 0.033 0.000 1.155 126 Y CA 1.506 59.630 58.100 0.039 0.000 1.164 126 Y CB -0.767 37.728 38.460 0.059 0.000 0.978 126 Y HN 0.167 nan 8.280 nan 0.000 0.513 127 G N -0.317 108.599 108.800 0.194 0.000 2.421 127 G HA2 -0.272 3.689 3.960 0.001 0.000 0.216 127 G HA3 -0.272 3.689 3.960 0.001 0.000 0.216 127 G C 1.135 176.079 174.900 0.072 0.000 1.171 127 G CA 1.406 46.576 45.100 0.116 0.000 0.775 127 G HN 0.289 nan 8.290 nan 0.000 0.543 128 D N 0.665 121.100 120.400 0.059 0.000 2.104 128 D HA -0.099 4.541 4.640 0.001 0.000 0.194 128 D C 2.475 178.789 176.300 0.023 0.000 0.994 128 D CA 0.661 54.680 54.000 0.031 0.000 0.830 128 D CB -0.286 40.529 40.800 0.026 0.000 0.959 128 D HN 0.382 nan 8.370 nan 0.000 0.452 129 I N 0.302 120.892 120.570 0.033 0.000 2.315 129 I HA -0.194 3.976 4.170 0.001 0.000 0.248 129 I C 2.307 178.442 176.117 0.030 0.000 1.117 129 I CA 0.577 61.894 61.300 0.029 0.000 1.404 129 I CB -0.068 37.943 38.000 0.018 0.000 1.071 129 I HN -0.016 nan 8.210 nan 0.000 0.419 130 I N 0.522 121.125 120.570 0.056 0.000 2.179 130 I HA -0.291 3.879 4.170 0.001 0.000 0.242 130 I C 2.486 178.603 176.117 0.000 0.000 1.088 130 I CA 1.591 62.919 61.300 0.046 0.000 1.357 130 I CB -0.258 37.785 38.000 0.073 0.000 1.051 130 I HN 0.230 nan 8.210 nan 0.000 0.409 131 E N 0.608 120.803 120.200 -0.008 0.000 2.051 131 E HA -0.219 4.132 4.350 0.001 0.000 0.192 131 E C 2.306 178.845 176.600 -0.101 0.000 0.991 131 E CA 1.297 57.674 56.400 -0.039 0.000 0.799 131 E CB -0.185 29.500 29.700 -0.025 0.000 0.748 131 E HN 0.509 nan 8.360 nan 0.000 0.449 132 A N 0.640 123.383 122.820 -0.129 0.000 1.933 132 A HA -0.171 4.149 4.320 0.001 0.000 0.218 132 A C 2.333 179.620 177.584 -0.495 0.000 1.175 132 A CA 1.828 53.672 52.037 -0.323 0.000 0.628 132 A CB -0.754 18.117 19.000 -0.215 0.000 0.814 132 A HN 0.183 nan 8.150 nan 0.000 0.444 133 T N -0.465 113.986 114.554 -0.172 0.000 2.777 133 T HA -0.110 4.240 4.350 0.001 0.000 0.266 133 T C 2.053 176.717 174.700 -0.060 0.000 1.040 133 T CA 1.459 63.530 62.100 -0.048 0.000 1.141 133 T CB -0.210 68.670 68.868 0.021 0.000 0.868 133 T HN 0.512 nan 8.240 nan 0.000 0.444 134 R N 0.998 121.456 120.500 -0.070 0.000 2.091 134 R HA -0.094 4.246 4.340 0.001 0.000 0.238 134 R C 2.548 178.815 176.300 -0.056 0.000 1.136 134 R CA 1.523 57.597 56.100 -0.043 0.000 0.959 134 R CB -0.197 30.082 30.300 -0.035 0.000 0.856 134 R HN 0.567 nan 8.270 nan 0.000 0.437 135 E N -0.642 119.480 120.200 -0.131 0.000 2.077 135 E HA -0.206 4.145 4.350 0.001 0.000 0.193 135 E C 1.821 178.409 176.600 -0.021 0.000 0.989 135 E CA 1.371 57.705 56.400 -0.110 0.000 0.800 135 E CB -0.175 29.416 29.700 -0.183 0.000 0.746 135 E HN 0.628 nan 8.360 nan 0.000 0.452 136 H N -0.187 118.884 119.070 0.003 0.000 2.423 136 H HA -0.062 4.495 4.556 0.001 0.000 0.297 136 H C 2.570 177.895 175.328 -0.005 0.000 1.075 136 H CA 1.379 57.426 56.048 -0.002 0.000 1.342 136 H CB 0.055 29.816 29.762 -0.003 0.000 1.395 136 H HN 0.244 nan 8.280 nan 0.000 0.530 137 T N -1.002 113.616 114.554 0.106 0.000 2.857 137 T HA -0.115 4.236 4.350 0.001 0.000 0.266 137 T C 1.747 176.476 174.700 0.047 0.000 1.048 137 T CA 1.153 63.291 62.100 0.063 0.000 1.139 137 T CB -0.045 68.849 68.868 0.042 0.000 0.874 137 T HN 0.391 nan 8.240 nan 0.000 0.455 138 E N 0.837 121.061 120.200 0.040 0.000 2.051 138 E HA -0.050 4.300 4.350 0.001 0.000 0.192 138 E C 2.087 178.703 176.600 0.028 0.000 0.991 138 E CA 1.174 57.593 56.400 0.030 0.000 0.799 138 E CB -0.327 29.386 29.700 0.022 0.000 0.748 138 E HN 0.354 nan 8.360 nan 0.000 0.449 139 L N 1.094 122.345 121.223 0.047 0.000 2.012 139 L HA -0.190 4.150 4.340 0.001 0.000 0.210 139 L C 2.198 179.069 176.870 0.002 0.000 1.073 139 L CA 2.289 57.151 54.840 0.038 0.000 0.748 139 L CB -0.752 41.353 42.059 0.077 0.000 0.891 139 L HN 0.057 nan 8.230 nan 0.000 0.431 140 A N -0.993 121.827 122.820 0.000 0.000 1.902 140 A HA -0.186 4.134 4.320 0.001 0.000 0.217 140 A C 2.210 179.731 177.584 -0.105 0.000 1.181 140 A CA 1.695 53.706 52.037 -0.044 0.000 0.623 140 A CB -0.656 18.331 19.000 -0.022 0.000 0.818 140 A HN 0.584 nan 8.150 nan 0.000 0.443 141 E N 0.082 120.241 120.200 -0.069 0.000 2.110 141 E HA -0.172 4.178 4.350 0.001 0.000 0.193 141 E C 1.762 178.295 176.600 -0.112 0.000 0.988 141 E CA 1.338 57.672 56.400 -0.110 0.000 0.804 141 E CB -0.418 29.306 29.700 0.041 0.000 0.745 141 E HN 0.772 nan 8.360 nan 0.000 0.458 142 N N 0.350 119.022 118.700 -0.047 0.000 2.244 142 N HA -0.067 4.674 4.740 0.001 0.000 0.183 142 N C 1.719 177.200 175.510 -0.048 0.000 1.016 142 N CA 0.299 53.332 53.050 -0.028 0.000 0.866 142 N CB 0.012 38.496 38.487 -0.005 0.000 0.980 142 N HN 0.063 nan 8.380 nan 0.000 0.430 143 L N 0.096 121.278 121.223 -0.069 0.000 2.610 143 L HA 0.085 4.425 4.340 0.001 0.000 0.232 143 L C 1.249 178.050 176.870 -0.115 0.000 1.149 143 L CA 0.099 54.895 54.840 -0.072 0.000 0.872 143 L CB -0.370 41.651 42.059 -0.063 0.000 0.992 143 L HN 0.267 nan 8.230 nan 0.000 0.447 144 G N 0.267 108.944 108.800 -0.205 0.000 2.155 144 G HA2 -0.317 3.644 3.960 0.001 0.000 0.257 144 G HA3 -0.317 3.644 3.960 0.001 0.000 0.257 144 G C 0.147 174.815 174.900 -0.386 0.000 0.983 144 G CA 0.448 45.361 45.100 -0.312 0.000 0.676 144 G HN 0.428 nan 8.290 nan 0.000 0.528 145 D N -0.031 120.177 120.400 -0.321 0.000 2.524 145 D HA 0.319 4.960 4.640 0.001 0.000 0.222 145 D C 1.436 177.623 176.300 -0.189 0.000 1.142 145 D CA -0.661 53.230 54.000 -0.181 0.000 0.973 145 D CB -0.198 40.544 40.800 -0.096 0.000 1.025 145 D HN 0.398 nan 8.370 nan 0.000 0.519 146 H N 1.714 120.793 119.070 0.015 0.000 2.470 146 H HA 0.023 4.579 4.556 0.001 0.000 0.289 146 H C 1.747 177.102 175.328 0.044 0.000 1.033 146 H CA 1.055 57.118 56.048 0.026 0.000 1.331 146 H CB 0.282 30.048 29.762 0.008 0.000 1.414 146 H HN 0.504 nan 8.280 nan 0.000 0.545 147 A N 0.676 123.568 122.820 0.121 0.000 1.877 147 A HA -0.170 4.151 4.320 0.001 0.000 0.216 147 A C 2.599 180.243 177.584 0.100 0.000 1.186 147 A CA 2.171 54.266 52.037 0.096 0.000 0.620 147 A CB -0.905 18.128 19.000 0.055 0.000 0.822 147 A HN 0.349 nan 8.150 nan 0.000 0.443 148 T N 0.359 114.943 114.554 0.050 0.000 2.708 148 T HA -0.031 4.319 4.350 0.001 0.000 0.266 148 T C 2.242 176.972 174.700 0.049 0.000 1.037 148 T CA 1.697 63.816 62.100 0.031 0.000 1.146 148 T CB -0.546 68.319 68.868 -0.005 0.000 0.865 148 T HN 0.615 nan 8.240 nan 0.000 0.435 149 A N 1.280 124.135 122.820 0.058 0.000 1.865 149 A HA -0.227 4.094 4.320 0.001 0.000 0.217 149 A C 2.021 179.669 177.584 0.107 0.000 1.191 149 A CA 2.466 54.549 52.037 0.078 0.000 0.623 149 A CB -1.160 17.895 19.000 0.091 0.000 0.826 149 A HN 0.700 nan 8.150 nan 0.000 0.444 150 H N -0.844 118.255 119.070 0.049 0.000 2.319 150 H HA -0.160 4.397 4.556 0.001 0.000 0.299 150 H C 2.016 177.357 175.328 0.021 0.000 1.092 150 H CA 2.358 58.428 56.048 0.037 0.000 1.302 150 H CB -0.226 29.559 29.762 0.039 0.000 1.373 150 H HN 0.429 nan 8.280 nan 0.000 0.497 151 M N -0.156 119.469 119.600 0.041 0.000 2.117 151 M HA -0.155 4.325 4.480 0.001 0.000 0.262 151 M C 1.944 178.206 176.300 -0.064 0.000 1.065 151 M CA 1.667 56.946 55.300 -0.035 0.000 1.114 151 M CB -0.193 32.428 32.600 0.035 0.000 1.361 151 M HN 0.449 nan 8.290 nan 0.000 0.408 152 L N -0.261 120.949 121.223 -0.022 0.000 2.079 152 L HA -0.239 4.102 4.340 0.001 0.000 0.210 152 L C 2.652 179.501 176.870 -0.036 0.000 1.081 152 L CA 1.397 56.231 54.840 -0.010 0.000 0.752 152 L CB -0.574 41.502 42.059 0.029 0.000 0.896 152 L HN 0.356 nan 8.230 nan 0.000 0.433 153 R N -0.535 119.925 120.500 -0.067 0.000 2.090 153 R HA -0.099 4.241 4.340 0.001 0.000 0.228 153 R C 2.217 178.445 176.300 -0.120 0.000 1.110 153 R CA 0.813 56.865 56.100 -0.080 0.000 0.973 153 R CB -0.078 30.171 30.300 -0.086 0.000 0.869 153 R HN 0.363 nan 8.270 nan 0.000 0.440 154 E N -0.293 119.785 120.200 -0.203 0.000 2.118 154 E HA -0.146 4.204 4.350 0.001 0.000 0.195 154 E C 1.984 178.525 176.600 -0.097 0.000 0.992 154 E CA 1.475 57.767 56.400 -0.179 0.000 0.804 154 E CB -0.164 29.393 29.700 -0.239 0.000 0.741 154 E HN 0.476 nan 8.360 nan 0.000 0.458 155 G N 1.339 110.094 108.800 -0.076 0.000 2.403 155 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 155 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 155 G C 1.614 176.500 174.900 -0.023 0.000 1.154 155 G CA 0.285 45.359 45.100 -0.044 0.000 0.784 155 G HN 0.158 nan 8.290 nan 0.000 0.538 156 L N 1.126 122.336 121.223 -0.022 0.000 2.042 156 L HA -0.014 4.326 4.340 0.001 0.000 0.210 156 L C 2.383 179.247 176.870 -0.010 0.000 1.076 156 L CA 1.319 56.156 54.840 -0.005 0.000 0.749 156 L CB -0.322 41.731 42.059 -0.010 0.000 0.893 156 L HN 0.241 nan 8.230 nan 0.000 0.432 157 I N -0.896 119.656 120.570 -0.030 0.000 2.394 157 I HA -0.186 3.984 4.170 0.001 0.000 0.251 157 I C 1.989 178.089 176.117 -0.028 0.000 1.136 157 I CA 1.445 62.725 61.300 -0.032 0.000 1.425 157 I CB -0.480 37.494 38.000 -0.042 0.000 1.079 157 I HN 0.381 nan 8.210 nan 0.000 0.425 158 E N 0.662 120.847 120.200 -0.025 0.000 2.076 158 E HA -0.115 4.236 4.350 0.001 0.000 0.190 158 E C 2.218 178.813 176.600 -0.007 0.000 0.979 158 E CA 0.679 57.062 56.400 -0.027 0.000 0.807 158 E CB -0.415 29.267 29.700 -0.031 0.000 0.761 158 E HN 0.331 nan 8.360 nan 0.000 0.454 159 L N 1.815 123.062 121.223 0.040 0.000 2.042 159 L HA -0.170 4.170 4.340 0.001 0.000 0.210 159 L C 2.157 179.037 176.870 0.017 0.000 1.076 159 L CA 1.600 56.517 54.840 0.128 0.000 0.749 159 L CB -0.950 41.223 42.059 0.191 0.000 0.893 159 L HN 0.159 nan 8.230 nan 0.000 0.432 160 E N -0.818 119.386 120.200 0.007 0.000 2.110 160 E HA -0.259 4.092 4.350 0.001 0.000 0.193 160 E C 1.777 178.364 176.600 -0.022 0.000 0.988 160 E CA 1.280 57.673 56.400 -0.012 0.000 0.804 160 E CB -0.057 29.638 29.700 -0.009 0.000 0.745 160 E HN 0.506 nan 8.360 nan 0.000 0.458 161 D N 0.884 121.271 120.400 -0.022 0.000 2.097 161 D HA -0.172 4.469 4.640 0.001 0.000 0.195 161 D C 1.501 177.814 176.300 0.022 0.000 0.989 161 D CA 1.329 55.344 54.000 0.025 0.000 0.827 161 D CB 0.059 40.846 40.800 -0.021 0.000 0.966 161 D HN 0.013 nan 8.370 nan 0.000 0.456 162 D N -0.143 120.177 120.400 -0.134 0.000 2.117 162 D HA -0.112 4.529 4.640 0.001 0.000 0.197 162 D C 2.019 178.137 176.300 -0.303 0.000 0.987 162 D CA 1.304 55.200 54.000 -0.174 0.000 0.829 162 D CB -0.573 40.060 40.800 -0.278 0.000 0.961 162 D HN 0.314 nan 8.370 nan 0.000 0.460 163 A N 0.882 123.334 122.820 -0.613 0.000 1.908 163 A HA -0.245 4.075 4.320 0.001 0.000 0.218 163 A C 2.099 179.619 177.584 -0.108 0.000 1.181 163 A CA 1.813 53.557 52.037 -0.488 0.000 0.627 163 A CB -0.959 17.875 19.000 -0.277 0.000 0.818 163 A HN 0.426 nan 8.150 nan 0.000 0.445 164 H N -1.202 117.805 119.070 -0.105 0.000 2.389 164 H HA -0.139 4.417 4.556 0.001 0.000 0.299 164 H C 1.889 177.132 175.328 -0.142 0.000 1.081 164 H CA 1.780 57.768 56.048 -0.100 0.000 1.345 164 H CB -0.406 29.285 29.762 -0.119 0.000 1.393 164 H HN 0.720 nan 8.280 nan 0.000 0.520 165 H N 0.169 119.010 119.070 -0.382 0.000 2.353 165 H HA -0.091 4.466 4.556 0.001 0.000 0.300 165 H C 2.585 177.680 175.328 -0.388 0.000 1.090 165 H CA 1.364 57.114 56.048 -0.498 0.000 1.327 165 H CB 0.354 29.884 29.762 -0.386 0.000 1.383 165 H HN 0.364 nan 8.280 nan 0.000 0.508 166 I N 0.687 121.256 120.570 -0.000 0.000 2.252 166 I HA -0.220 3.951 4.170 0.001 0.000 0.245 166 I C 2.645 178.798 176.117 0.060 0.000 1.102 166 I CA 1.031 62.401 61.300 0.117 0.000 1.385 166 I CB -0.209 37.903 38.000 0.185 0.000 1.064 166 I HN 0.282 nan 8.210 nan 0.000 0.414 167 E N 0.675 120.869 120.200 -0.010 0.000 2.085 167 E HA -0.279 4.071 4.350 0.001 0.000 0.194 167 E C 2.151 178.765 176.600 0.023 0.000 0.994 167 E CA 1.539 57.948 56.400 0.015 0.000 0.801 167 E CB -0.084 29.632 29.700 0.027 0.000 0.743 167 E HN 0.588 nan 8.360 nan 0.000 0.453 168 H N -1.685 117.186 119.070 -0.332 0.000 2.387 168 H HA -0.135 4.421 4.556 0.001 0.000 0.299 168 H C 1.857 177.027 175.328 -0.264 0.000 1.090 168 H CA 1.124 56.956 56.048 -0.359 0.000 1.332 168 H CB 0.040 29.459 29.762 -0.571 0.000 1.386 168 H HN 0.282 nan 8.280 nan 0.000 0.516 169 Y N 0.812 121.045 120.300 -0.111 0.000 2.315 169 Y HA -0.162 4.389 4.550 0.001 0.000 0.288 169 Y C 2.253 178.110 175.900 -0.072 0.000 1.154 169 Y CA 0.952 58.983 58.100 -0.115 0.000 1.229 169 Y CB -0.158 38.217 38.460 -0.142 0.000 0.980 169 Y HN 0.143 nan 8.280 nan 0.000 0.540 170 L N -0.770 120.515 121.223 0.103 0.000 2.592 170 L HA 0.044 4.384 4.340 0.001 0.000 0.227 170 L C 0.806 177.677 176.870 0.002 0.000 1.127 170 L CA -0.052 54.819 54.840 0.053 0.000 0.884 170 L CB -0.132 41.959 42.059 0.053 0.000 1.065 170 L HN -0.035 nan 8.230 nan 0.000 0.457 171 E N 1.596 121.772 120.200 -0.041 0.000 2.404 171 E HA -0.034 4.317 4.350 0.001 0.000 0.261 171 E C -0.170 176.392 176.600 -0.064 0.000 1.074 171 E CA 0.025 56.375 56.400 -0.083 0.000 0.917 171 E CB 0.755 30.342 29.700 -0.187 0.000 0.965 171 E HN 0.139 nan 8.360 nan 0.000 0.433 172 D N 1.566 121.929 120.400 -0.061 0.000 2.845 172 D HA 0.128 4.769 4.640 0.001 0.000 0.235 172 D C -0.532 175.737 176.300 -0.051 0.000 1.158 172 D CA -0.195 53.779 54.000 -0.043 0.000 0.990 172 D CB -0.054 40.726 40.800 -0.033 0.000 1.094 172 D HN 0.058 nan 8.370 nan 0.000 0.486 173 D N -0.487 119.878 120.400 -0.059 0.000 2.596 173 D HA 0.636 5.276 4.640 0.001 0.000 0.234 173 D C -1.450 174.826 176.300 -0.041 0.000 1.181 173 D CA -0.440 53.527 54.000 -0.055 0.000 0.856 173 D CB 2.387 43.140 40.800 -0.079 0.000 1.498 173 D HN 0.086 nan 8.370 nan 0.000 0.446 174 T N 0.828 115.363 114.554 -0.031 0.000 2.827 174 T HA 0.248 4.598 4.350 0.001 0.000 0.328 174 T C 0.275 174.965 174.700 -0.017 0.000 1.598 174 T CA -0.506 61.582 62.100 -0.019 0.000 1.043 174 T CB 0.540 69.404 68.868 -0.007 0.000 1.447 174 T HN 0.269 nan 8.240 nan 0.000 0.491 175 L N 2.172 123.388 121.223 -0.011 0.000 2.418 175 L HA 0.268 4.609 4.340 0.001 0.000 0.218 175 L C 1.027 177.895 176.870 -0.003 0.000 1.125 175 L CA 0.225 55.060 54.840 -0.009 0.000 0.835 175 L CB 0.094 42.150 42.059 -0.005 0.000 0.953 175 L HN 0.417 nan 8.230 nan 0.000 0.454 176 V N 0.584 120.498 119.914 0.000 0.000 2.740 176 V HA 0.056 4.177 4.120 0.001 0.000 0.303 176 V C 0.646 176.741 176.094 0.000 0.000 1.054 176 V CA 0.158 62.460 62.300 0.003 0.000 1.106 176 V CB 0.995 32.823 31.823 0.007 0.000 0.957 176 V HN 0.406 nan 8.190 nan 0.000 0.486 177 T N 1.335 115.890 114.554 0.001 0.000 2.924 177 T HA 0.395 4.746 4.350 0.001 0.000 0.291 177 T C 0.469 175.170 174.700 0.002 0.000 1.045 177 T CA -0.649 61.451 62.100 -0.000 0.000 1.015 177 T CB 1.817 70.684 68.868 -0.001 0.000 1.103 177 T HN 0.424 nan 8.240 nan 0.000 0.496 178 Q N 1.154 120.955 119.800 0.001 0.000 2.135 178 Q HA 0.048 4.388 4.340 0.001 0.000 0.204 178 Q C 2.331 178.332 176.000 0.002 0.000 0.981 178 Q CA 2.358 58.162 55.803 0.001 0.000 0.856 178 Q CB -0.976 27.762 28.738 0.001 0.000 0.902 178 Q HN 1.003 nan 8.270 nan 0.000 0.425 179 G N -0.330 108.470 108.800 0.001 0.000 2.442 179 G HA2 -0.267 3.694 3.960 0.001 0.000 0.219 179 G HA3 -0.267 3.694 3.960 0.001 0.000 0.219 179 G C 1.347 176.249 174.900 0.003 0.000 1.141 179 G CA 0.826 45.927 45.100 0.002 0.000 0.763 179 G HN 0.481 nan 8.290 nan 0.000 0.554 180 A N -0.430 122.393 122.820 0.004 0.000 2.067 180 A HA 0.398 4.719 4.320 0.001 0.000 0.217 180 A C 1.202 178.790 177.584 0.007 0.000 1.156 180 A CA 0.314 52.354 52.037 0.006 0.000 0.683 180 A CB -0.101 18.902 19.000 0.006 0.000 0.808 180 A HN 0.266 nan 8.150 nan 0.000 0.455 181 L N 0.000 121.227 121.223 0.006 0.000 2.949 181 L HA 0.000 4.340 4.340 0.001 0.000 0.249 181 L CA 0.000 54.844 54.840 0.006 0.000 0.813 181 L CB 0.000 42.062 42.059 0.006 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502