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 1e0p_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFGE 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 0.000 174.746 174.700 0.077 0.000 1.109 5 T CA 0.000 62.109 62.100 0.015 0.000 1.349 5 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 6 G N 1.380 110.216 108.800 0.059 0.000 2.821 6 G HA2 0.492 4.453 3.960 0.002 0.000 0.289 6 G HA3 0.492 4.453 3.960 0.002 0.000 0.289 6 G C 0.427 175.424 174.900 0.161 0.000 0.771 6 G CA -0.036 45.161 45.100 0.161 0.000 1.908 6 G HN 0.474 nan 8.290 nan 0.000 0.539 7 R N 1.227 121.842 120.500 0.191 0.000 5.266 7 R HA 0.108 4.449 4.340 0.002 0.000 0.074 7 R C -1.231 175.240 176.300 0.284 0.000 0.697 7 R CA 0.239 56.461 56.100 0.203 0.000 1.217 7 R CB -0.772 29.602 30.300 0.125 0.000 1.389 7 R HN 0.189 nan 8.270 nan 0.000 0.392 8 P HA -0.153 nan 4.420 nan 0.000 0.216 8 P C 0.868 178.172 177.300 0.006 0.000 1.153 8 P CA 1.528 64.702 63.100 0.123 0.000 0.858 8 P CB -0.092 31.670 31.700 0.104 0.000 0.789 9 E N 0.127 120.387 120.200 0.101 0.000 2.516 9 E HA -0.162 4.189 4.350 0.002 0.000 0.199 9 E C 1.724 178.301 176.600 -0.038 0.000 1.069 9 E CA 0.422 56.873 56.400 0.084 0.000 0.876 9 E CB -1.332 28.513 29.700 0.242 0.000 0.843 9 E HN 0.553 nan 8.360 nan 0.000 0.530 10 W N 1.056 122.322 121.300 -0.057 0.000 2.342 10 W HA -0.218 4.443 4.660 0.002 0.000 0.297 10 W C 1.506 177.942 176.519 -0.140 0.000 1.213 10 W CA 0.594 57.901 57.345 -0.063 0.000 1.251 10 W CB -0.820 28.610 29.460 -0.050 0.000 1.136 10 W HN 0.068 nan 8.180 nan 0.000 0.526 11 I N 1.045 120.662 120.570 -1.589 0.000 2.286 11 I HA -0.169 4.002 4.170 0.002 0.000 0.248 11 I C 2.158 177.788 176.117 -0.813 0.000 1.115 11 I CA 1.353 61.614 61.300 -1.731 0.000 1.392 11 I CB -0.901 35.916 38.000 -1.972 0.000 1.065 11 I HN 0.067 nan 8.210 nan 0.000 0.418 12 W N -0.953 120.184 121.300 -0.272 0.000 2.436 12 W HA -0.106 4.555 4.660 0.002 0.000 0.284 12 W C 2.147 178.665 176.519 -0.001 0.000 1.225 12 W CA -0.361 56.918 57.345 -0.110 0.000 1.271 12 W CB -0.399 29.025 29.460 -0.060 0.000 1.114 12 W HN 0.095 nan 8.180 nan 0.000 0.559 13 L N 0.610 121.951 121.223 0.197 0.000 2.109 13 L HA -0.038 4.303 4.340 0.002 0.000 0.207 13 L C 2.498 179.498 176.870 0.216 0.000 1.086 13 L CA 1.954 56.944 54.840 0.250 0.000 0.760 13 L CB -1.632 40.505 42.059 0.130 0.000 0.910 13 L HN 0.003 nan 8.230 nan 0.000 0.437 14 A N -1.135 121.776 122.820 0.151 0.000 1.898 14 A HA -0.137 4.184 4.320 0.002 0.000 0.216 14 A C 2.348 179.987 177.584 0.091 0.000 1.181 14 A CA 1.297 53.433 52.037 0.165 0.000 0.620 14 A CB -0.669 18.496 19.000 0.275 0.000 0.819 14 A HN 0.344 nan 8.150 nan 0.000 0.442 15 L N -0.683 120.563 121.223 0.038 0.000 2.046 15 L HA -0.124 4.217 4.340 0.002 0.000 0.208 15 L C 2.751 179.611 176.870 -0.016 0.000 1.077 15 L CA 1.102 55.962 54.840 0.033 0.000 0.747 15 L CB -0.580 41.529 42.059 0.084 0.000 0.896 15 L HN 0.511 nan 8.230 nan 0.000 0.432 16 G N -1.256 107.497 108.800 -0.078 0.000 2.421 16 G HA2 -0.250 3.711 3.960 0.002 0.000 0.216 16 G HA3 -0.250 3.711 3.960 0.002 0.000 0.216 16 G C 1.499 176.176 174.900 -0.372 0.000 1.171 16 G CA 1.215 46.035 45.100 -0.467 0.000 0.775 16 G HN 0.285 nan 8.290 nan 0.000 0.543 17 T N 1.767 116.274 114.554 -0.078 0.000 2.652 17 T HA -0.066 4.285 4.350 0.002 0.000 0.267 17 T C 2.819 177.642 174.700 0.205 0.000 1.039 17 T CA 1.794 63.961 62.100 0.111 0.000 1.153 17 T CB -0.472 68.473 68.868 0.129 0.000 0.863 17 T HN 0.381 nan 8.240 nan 0.000 0.428 18 A N 1.123 124.015 122.820 0.121 0.000 1.877 18 A HA 0.002 4.323 4.320 0.002 0.000 0.216 18 A C 2.339 179.947 177.584 0.040 0.000 1.186 18 A CA 1.279 53.374 52.037 0.097 0.000 0.620 18 A CB -0.872 18.167 19.000 0.066 0.000 0.822 18 A HN 0.483 nan 8.150 nan 0.000 0.443 19 L N -1.147 120.073 121.223 -0.004 0.000 2.093 19 L HA -0.182 4.159 4.340 0.002 0.000 0.208 19 L C 2.775 179.627 176.870 -0.031 0.000 1.085 19 L CA 0.926 55.746 54.840 -0.033 0.000 0.755 19 L CB -0.471 41.557 42.059 -0.052 0.000 0.904 19 L HN 0.333 nan 8.230 nan 0.000 0.435 20 M N -0.433 119.166 119.600 -0.002 0.000 2.175 20 M HA -0.057 4.424 4.480 0.002 0.000 0.264 20 M C 2.391 178.722 176.300 0.051 0.000 1.063 20 M CA 1.701 57.038 55.300 0.062 0.000 1.119 20 M CB -1.697 30.990 32.600 0.146 0.000 1.377 20 M HN 0.275 nan 8.290 nan 0.000 0.415 21 G N 0.201 109.033 108.800 0.053 0.000 2.418 21 G HA2 -0.139 3.822 3.960 0.002 0.000 0.217 21 G HA3 -0.139 3.822 3.960 0.002 0.000 0.217 21 G C 1.699 176.487 174.900 -0.187 0.000 1.158 21 G CA 0.421 45.368 45.100 -0.255 0.000 0.771 21 G HN 0.390 nan 8.290 nan 0.000 0.545 22 L N 0.744 121.905 121.223 -0.105 0.000 2.056 22 L HA 0.028 4.370 4.340 0.002 0.000 0.207 22 L C 3.180 179.972 176.870 -0.131 0.000 1.078 22 L CA 1.004 55.787 54.840 -0.095 0.000 0.749 22 L CB -0.690 41.327 42.059 -0.071 0.000 0.901 22 L HN 0.322 nan 8.230 nan 0.000 0.433 23 G N -0.693 107.999 108.800 -0.180 0.000 2.418 23 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 23 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 23 G C 1.578 176.195 174.900 -0.472 0.000 1.158 23 G CA 1.286 46.153 45.100 -0.388 0.000 0.771 23 G HN 0.276 nan 8.290 nan 0.000 0.545 24 T N 1.472 115.914 114.554 -0.187 0.000 2.684 24 T HA -0.062 4.289 4.350 0.002 0.000 0.267 24 T C 2.428 177.108 174.700 -0.034 0.000 1.036 24 T CA 1.045 63.118 62.100 -0.044 0.000 1.148 24 T CB -0.237 68.609 68.868 -0.036 0.000 0.863 24 T HN 0.152 nan 8.240 nan 0.000 0.436 25 L N -0.441 120.737 121.223 -0.076 0.000 2.046 25 L HA -0.097 4.244 4.340 0.002 0.000 0.208 25 L C 2.418 179.299 176.870 0.018 0.000 1.077 25 L CA 1.520 56.341 54.840 -0.033 0.000 0.747 25 L CB -0.624 41.406 42.059 -0.048 0.000 0.896 25 L HN 0.258 nan 8.230 nan 0.000 0.432 26 Y N 0.446 120.673 120.300 -0.122 0.000 2.128 26 Y HA -0.287 4.264 4.550 0.002 0.000 0.284 26 Y C 2.352 178.325 175.900 0.122 0.000 1.154 26 Y CA 1.406 59.468 58.100 -0.063 0.000 1.149 26 Y CB -0.389 37.967 38.460 -0.173 0.000 0.976 26 Y HN -0.023 nan 8.280 nan 0.000 0.505 27 F N -0.248 119.696 119.950 -0.010 0.000 2.171 27 F HA -0.193 4.335 4.527 0.001 0.000 0.300 27 F C 2.361 178.169 175.800 0.013 0.000 1.090 27 F CA 0.906 58.906 58.000 -0.000 0.000 1.293 27 F CB -1.397 37.683 39.000 0.134 0.000 1.013 27 F HN 0.100 nan 8.300 nan 0.000 0.486 28 L N -0.728 120.602 121.223 0.178 0.000 1.989 28 L HA -0.234 4.107 4.340 0.002 0.000 0.211 28 L C 2.449 179.316 176.870 -0.006 0.000 1.071 28 L CA 1.073 55.960 54.840 0.079 0.000 0.749 28 L CB -0.830 41.255 42.059 0.044 0.000 0.890 28 L HN -0.061 nan 8.230 nan 0.000 0.431 29 V N -0.179 119.714 119.914 -0.035 0.000 2.295 29 V HA -0.314 3.807 4.120 0.002 0.000 0.246 29 V C 2.498 178.521 176.094 -0.117 0.000 1.049 29 V CA 1.892 64.153 62.300 -0.064 0.000 1.024 29 V CB -0.557 31.243 31.823 -0.038 0.000 0.648 29 V HN 0.431 nan 8.190 nan 0.000 0.447 30 K N 0.335 120.622 120.400 -0.188 0.000 2.103 30 K HA -0.163 4.158 4.320 0.002 0.000 0.207 30 K C 2.020 178.466 176.600 -0.256 0.000 1.048 30 K CA 1.583 57.760 56.287 -0.184 0.000 0.930 30 K CB -0.521 31.836 32.500 -0.239 0.000 0.716 30 K HN 0.530 nan 8.250 nan 0.000 0.444 31 G N 0.494 109.071 108.800 -0.372 0.000 2.598 31 G HA2 -0.167 3.794 3.960 0.002 0.000 0.215 31 G HA3 -0.167 3.794 3.960 0.002 0.000 0.215 31 G C 1.282 175.908 174.900 -0.457 0.000 1.131 31 G CA 0.224 44.803 45.100 -0.869 0.000 0.785 31 G HN 0.222 nan 8.290 nan 0.000 0.539 32 M N 0.737 120.193 119.600 -0.240 0.000 2.213 32 M HA 0.007 4.488 4.480 0.002 0.000 0.263 32 M C 2.290 178.514 176.300 -0.127 0.000 1.062 32 M CA 1.235 56.449 55.300 -0.143 0.000 1.105 32 M CB -0.053 32.495 32.600 -0.086 0.000 1.385 32 M HN 0.230 nan 8.290 nan 0.000 0.417 33 G N 0.633 109.353 108.800 -0.133 0.000 3.374 33 G HA2 0.357 4.319 3.960 0.002 0.000 0.252 33 G HA3 0.357 4.319 3.960 0.002 0.000 0.252 33 G C -0.304 174.562 174.900 -0.056 0.000 1.326 33 G CA -0.119 44.938 45.100 -0.072 0.000 1.133 33 G HN 0.179 nan 8.290 nan 0.000 0.528 34 V N 0.248 120.096 119.914 -0.109 0.000 2.638 34 V HA 0.467 4.588 4.120 0.002 0.000 0.306 34 V C 0.528 176.608 176.094 -0.025 0.000 1.052 34 V CA -0.029 62.243 62.300 -0.046 0.000 0.885 34 V CB 1.987 33.693 31.823 -0.195 0.000 0.999 34 V HN 0.310 nan 8.190 nan 0.000 0.424 35 S N 0.939 116.667 115.700 0.045 0.000 2.628 35 S HA 0.134 4.605 4.470 0.002 0.000 0.246 35 S C 0.273 174.903 174.600 0.051 0.000 1.062 35 S CA -0.103 58.116 58.200 0.032 0.000 1.028 35 S CB 0.089 63.308 63.200 0.031 0.000 0.985 35 S HN 0.733 nan 8.310 nan 0.000 0.551 36 D N 3.858 124.317 120.400 0.099 0.000 2.450 36 D HA 0.265 4.906 4.640 0.002 0.000 0.247 36 D C -1.506 174.812 176.300 0.030 0.000 1.162 36 D CA -1.458 52.600 54.000 0.096 0.000 0.879 36 D CB 1.089 42.006 40.800 0.196 0.000 1.163 36 D HN -0.008 nan 8.370 nan 0.000 0.472 37 P HA -0.196 nan 4.420 nan 0.000 0.214 37 P C 0.787 178.074 177.300 -0.022 0.000 1.172 37 P CA 1.243 64.342 63.100 -0.001 0.000 0.925 37 P CB 0.157 31.858 31.700 0.001 0.000 0.793 38 D N -1.128 119.261 120.400 -0.018 0.000 2.123 38 D HA -0.141 4.500 4.640 0.002 0.000 0.196 38 D C 1.949 178.253 176.300 0.008 0.000 0.992 38 D CA 1.623 55.605 54.000 -0.030 0.000 0.833 38 D CB -0.528 40.289 40.800 0.030 0.000 0.954 38 D HN 0.075 nan 8.370 nan 0.000 0.455 39 A N 1.362 124.145 122.820 -0.063 0.000 1.933 39 A HA -0.214 4.107 4.320 0.002 0.000 0.218 39 A C 2.094 179.734 177.584 0.093 0.000 1.175 39 A CA 1.340 53.286 52.037 -0.151 0.000 0.628 39 A CB -0.338 18.286 19.000 -0.628 0.000 0.814 39 A HN 0.145 nan 8.150 nan 0.000 0.444 40 K N -0.108 120.317 120.400 0.042 0.000 2.009 40 K HA -0.192 4.130 4.320 0.002 0.000 0.210 40 K C 2.114 178.750 176.600 0.059 0.000 1.049 40 K CA 1.851 58.176 56.287 0.063 0.000 0.929 40 K CB -0.237 32.268 32.500 0.008 0.000 0.714 40 K HN 0.429 nan 8.250 nan 0.000 0.440 41 K N 0.075 120.446 120.400 -0.049 0.000 2.044 41 K HA -0.170 4.151 4.320 0.002 0.000 0.210 41 K C 2.097 178.607 176.600 -0.151 0.000 1.049 41 K CA 1.782 57.978 56.287 -0.151 0.000 0.927 41 K CB -0.285 32.026 32.500 -0.315 0.000 0.713 41 K HN 0.035 nan 8.250 nan 0.000 0.443 42 F N -0.293 119.620 119.950 -0.060 0.000 2.134 42 F HA -0.196 4.332 4.527 0.002 0.000 0.299 42 F C 2.185 177.889 175.800 -0.159 0.000 1.097 42 F CA 1.259 59.184 58.000 -0.126 0.000 1.264 42 F CB -0.663 38.201 39.000 -0.227 0.000 1.001 42 F HN 0.044 nan 8.300 nan 0.000 0.479 43 Y N -0.346 119.994 120.300 0.066 0.000 2.200 43 Y HA -0.148 4.403 4.550 0.002 0.000 0.290 43 Y C 2.488 178.395 175.900 0.012 0.000 1.137 43 Y CA 1.122 59.221 58.100 -0.002 0.000 1.163 43 Y CB -1.004 37.446 38.460 -0.017 0.000 0.988 43 Y HN 0.009 nan 8.280 nan 0.000 0.518 44 A N 0.217 123.134 122.820 0.160 0.000 1.877 44 A HA -0.185 4.136 4.320 0.002 0.000 0.216 44 A C 2.244 179.877 177.584 0.081 0.000 1.186 44 A CA 1.950 54.045 52.037 0.098 0.000 0.620 44 A CB -1.078 17.951 19.000 0.049 0.000 0.822 44 A HN 0.457 nan 8.150 nan 0.000 0.443 45 I N -0.504 120.099 120.570 0.055 0.000 2.142 45 I HA -0.228 3.943 4.170 0.002 0.000 0.240 45 I C 2.551 178.722 176.117 0.091 0.000 1.078 45 I CA 1.871 63.209 61.300 0.063 0.000 1.343 45 I CB -0.794 37.233 38.000 0.045 0.000 1.046 45 I HN 0.259 nan 8.210 nan 0.000 0.405 46 T N -0.266 114.329 114.554 0.067 0.000 2.833 46 T HA -0.132 4.219 4.350 0.002 0.000 0.269 46 T C 1.823 176.587 174.700 0.107 0.000 1.054 46 T CA 1.790 63.906 62.100 0.026 0.000 1.135 46 T CB -0.302 68.454 68.868 -0.185 0.000 0.869 46 T HN 0.370 nan 8.240 nan 0.000 0.466 47 T N 1.911 116.562 114.554 0.161 0.000 2.942 47 T HA 0.110 4.461 4.350 0.002 0.000 0.265 47 T C 1.795 176.640 174.700 0.241 0.000 1.062 47 T CA 0.283 62.568 62.100 0.310 0.000 1.139 47 T CB -0.259 68.773 68.868 0.274 0.000 0.883 47 T HN 0.111 nan 8.240 nan 0.000 0.468 48 L N 1.504 122.829 121.223 0.171 0.000 2.141 48 L HA 0.029 4.370 4.340 0.002 0.000 0.209 48 L C 2.314 179.283 176.870 0.164 0.000 1.094 48 L CA 1.252 56.177 54.840 0.141 0.000 0.763 48 L CB -0.692 41.429 42.059 0.103 0.000 0.908 48 L HN 0.042 nan 8.230 nan 0.000 0.437 49 V N 1.470 121.493 119.914 0.182 0.000 2.233 49 V HA -0.192 3.929 4.120 0.002 0.000 0.247 49 V C -0.306 175.920 176.094 0.220 0.000 1.050 49 V CA 2.514 64.927 62.300 0.189 0.000 1.010 49 V CB -1.877 30.047 31.823 0.168 0.000 0.637 49 V HN 0.422 nan 8.190 nan 0.000 0.444 50 P HA -0.045 nan 4.420 nan 0.000 0.225 50 P C 1.465 178.908 177.300 0.238 0.000 1.156 50 P CA 1.735 64.980 63.100 0.241 0.000 0.787 50 P CB 0.079 31.919 31.700 0.234 0.000 0.802 51 A N 0.543 123.493 122.820 0.215 0.000 1.873 51 A HA -0.128 4.193 4.320 0.002 0.000 0.215 51 A C 2.339 180.078 177.584 0.259 0.000 1.186 51 A CA 1.245 53.408 52.037 0.210 0.000 0.616 51 A CB -1.492 17.598 19.000 0.150 0.000 0.823 51 A HN 0.094 nan 8.150 nan 0.000 0.442 52 I N -0.300 120.390 120.570 0.200 0.000 2.202 52 I HA -0.265 3.906 4.170 0.002 0.000 0.242 52 I C 3.005 179.235 176.117 0.188 0.000 1.091 52 I CA 1.035 62.435 61.300 0.168 0.000 1.368 52 I CB -0.394 37.699 38.000 0.155 0.000 1.058 52 I HN 0.358 nan 8.210 nan 0.000 0.410 53 A N 0.864 123.824 122.820 0.233 0.000 1.908 53 A HA -0.291 4.030 4.320 0.002 0.000 0.218 53 A C 2.244 180.015 177.584 0.312 0.000 1.181 53 A CA 1.735 53.940 52.037 0.280 0.000 0.627 53 A CB -1.073 18.119 19.000 0.320 0.000 0.818 53 A HN 0.503 nan 8.150 nan 0.000 0.445 54 F N 2.164 122.209 119.950 0.159 0.000 2.095 54 F HA -0.236 4.291 4.527 0.000 0.000 0.298 54 F C 2.672 178.544 175.800 0.118 0.000 1.104 54 F CA 2.667 60.743 58.000 0.126 0.000 1.232 54 F CB -0.912 38.133 39.000 0.074 0.000 0.987 54 F HN 0.337 nan 8.300 nan 0.000 0.475 55 T N -1.527 112.944 114.554 -0.139 0.000 2.788 55 T HA -0.203 4.148 4.350 0.002 0.000 0.268 55 T C 1.911 176.480 174.700 -0.218 0.000 1.044 55 T CA 1.541 63.480 62.100 -0.269 0.000 1.139 55 T CB -0.440 68.408 68.868 -0.034 0.000 0.867 55 T HN 0.249 nan 8.240 nan 0.000 0.454 56 M N -0.204 119.326 119.600 -0.117 0.000 2.200 56 M HA 0.167 4.649 4.480 0.002 0.000 0.265 56 M C 2.101 178.251 176.300 -0.250 0.000 1.066 56 M CA 1.027 56.218 55.300 -0.181 0.000 1.127 56 M CB -1.253 31.235 32.600 -0.186 0.000 1.379 56 M HN 0.298 nan 8.290 nan 0.000 0.420 57 Y N 0.429 120.611 120.300 -0.196 0.000 2.242 57 Y HA -0.219 4.331 4.550 0.001 0.000 0.291 57 Y C 2.346 178.129 175.900 -0.194 0.000 1.137 57 Y CA 1.262 59.259 58.100 -0.171 0.000 1.181 57 Y CB -0.397 38.009 38.460 -0.090 0.000 0.989 57 Y HN 0.110 nan 8.280 nan 0.000 0.527 58 L N -0.249 120.875 121.223 -0.165 0.000 2.093 58 L HA -0.178 4.163 4.340 0.002 0.000 0.208 58 L C 2.556 179.350 176.870 -0.128 0.000 1.085 58 L CA 2.115 56.833 54.840 -0.204 0.000 0.755 58 L CB -1.068 40.725 42.059 -0.444 0.000 0.904 58 L HN 0.266 nan 8.230 nan 0.000 0.435 59 S N -0.984 114.625 115.700 -0.151 0.000 2.382 59 S HA -0.254 4.217 4.470 0.002 0.000 0.228 59 S C 1.975 176.550 174.600 -0.042 0.000 1.027 59 S CA 1.652 59.806 58.200 -0.077 0.000 0.991 59 S CB -0.612 62.532 63.200 -0.093 0.000 0.823 59 S HN 0.535 nan 8.310 nan 0.000 0.469 60 M N 0.349 119.875 119.600 -0.123 0.000 2.156 60 M HA 0.073 4.554 4.480 0.002 0.000 0.264 60 M C 2.316 178.646 176.300 0.051 0.000 1.067 60 M CA 1.193 56.456 55.300 -0.061 0.000 1.131 60 M CB -0.569 31.824 32.600 -0.345 0.000 1.368 60 M HN 0.405 nan 8.290 nan 0.000 0.416 61 L N 0.967 122.201 121.223 0.018 0.000 2.042 61 L HA -0.150 4.191 4.340 0.002 0.000 0.210 61 L C 1.880 178.804 176.870 0.089 0.000 1.076 61 L CA 1.859 56.752 54.840 0.088 0.000 0.749 61 L CB -0.452 41.664 42.059 0.094 0.000 0.893 61 L HN 0.271 nan 8.230 nan 0.000 0.432 62 L N -0.934 120.325 121.223 0.059 0.000 2.599 62 L HA 0.221 4.562 4.340 0.002 0.000 0.230 62 L C 1.702 178.625 176.870 0.088 0.000 1.141 62 L CA 0.593 55.468 54.840 0.059 0.000 0.877 62 L CB -0.698 41.386 42.059 0.041 0.000 1.009 62 L HN 0.577 nan 8.230 nan 0.000 0.447 63 G N -0.690 108.176 108.800 0.110 0.000 2.195 63 G HA2 -0.410 3.551 3.960 0.002 0.000 0.246 63 G HA3 -0.410 3.551 3.960 0.002 0.000 0.246 63 G C 0.687 175.640 174.900 0.087 0.000 0.984 63 G CA 0.495 45.655 45.100 0.099 0.000 0.633 63 G HN 0.355 nan 8.290 nan 0.000 0.525 64 Y N 1.384 121.689 120.300 0.008 0.000 2.200 64 Y HA 0.221 4.773 4.550 0.004 0.000 0.290 64 Y C 2.458 178.354 175.900 -0.007 0.000 1.137 64 Y CA 2.428 60.550 58.100 0.038 0.000 1.163 64 Y CB -0.225 38.253 38.460 0.031 0.000 0.988 64 Y HN 0.240 nan 8.280 nan 0.000 0.518 65 G N 0.142 108.839 108.800 -0.172 0.000 3.210 65 G HA2 0.172 4.133 3.960 0.002 0.000 0.220 65 G HA3 0.172 4.133 3.960 0.002 0.000 0.220 65 G C -0.506 173.937 174.900 -0.761 0.000 1.200 65 G CA -0.087 44.495 45.100 -0.862 0.000 0.834 65 G HN 0.209 nan 8.290 nan 0.000 0.524 66 L N 0.031 121.082 121.223 -0.287 0.000 2.334 66 L HA 0.844 5.185 4.340 0.002 0.000 0.276 66 L C -0.394 176.466 176.870 -0.017 0.000 1.014 66 L CA -0.352 54.313 54.840 -0.292 0.000 0.815 66 L CB 2.569 44.369 42.059 -0.431 0.000 1.268 66 L HN -0.066 nan 8.230 nan 0.000 0.428 67 T N 4.274 118.842 114.554 0.024 0.000 2.843 67 T HA 0.602 4.953 4.350 0.002 0.000 0.302 67 T C -1.242 173.449 174.700 -0.015 0.000 1.232 67 T CA -0.734 61.404 62.100 0.063 0.000 1.009 67 T CB 1.010 69.971 68.868 0.155 0.000 1.254 67 T HN 0.499 nan 8.240 nan 0.000 0.504 68 M N 3.353 122.938 119.600 -0.026 0.000 2.180 68 M HA 0.503 4.984 4.480 0.002 0.000 0.350 68 M C -0.881 175.409 176.300 -0.016 0.000 1.125 68 M CA -0.760 54.515 55.300 -0.041 0.000 1.031 68 M CB 1.056 33.622 32.600 -0.057 0.000 1.623 68 M HN 0.327 nan 8.290 nan 0.000 0.451 69 V N 6.432 126.348 119.914 0.003 0.000 2.409 69 V HA 0.468 4.589 4.120 0.002 0.000 0.291 69 V C -2.161 173.944 176.094 0.019 0.000 1.020 69 V CA -1.503 60.843 62.300 0.075 0.000 0.848 69 V CB 2.009 33.968 31.823 0.226 0.000 0.990 69 V HN 0.613 nan 8.190 nan 0.000 0.430 70 P HA 0.516 nan 4.420 nan 0.000 0.287 70 P C -1.165 176.225 177.300 0.151 0.000 1.281 70 P CA -0.039 63.055 63.100 -0.011 0.000 0.781 70 P CB 0.819 32.523 31.700 0.006 0.000 0.903 71 F N -1.284 118.673 119.950 0.012 0.000 2.740 71 F HA 0.516 5.043 4.527 0.002 0.000 0.312 71 F C 0.328 176.131 175.800 0.005 0.000 1.121 71 F CA -0.291 57.732 58.000 0.037 0.000 0.977 71 F CB 0.047 39.101 39.000 0.091 0.000 1.265 71 F HN 0.559 nan 8.300 nan 0.000 0.443 72 G N 0.599 109.557 108.800 0.262 0.000 2.179 72 G HA2 0.244 4.205 3.960 0.002 0.000 0.257 72 G HA3 0.244 4.205 3.960 0.002 0.000 0.257 72 G C 1.432 176.292 174.900 -0.068 0.000 1.010 72 G CA 1.111 46.219 45.100 0.013 0.000 0.736 72 G HN 2.952 nan 8.290 nan 0.000 0.513 73 G N -1.503 107.276 108.800 -0.035 0.000 2.168 73 G HA2 -0.174 3.787 3.960 0.002 0.000 0.257 73 G HA3 -0.174 3.787 3.960 0.002 0.000 0.257 73 G C 0.069 174.910 174.900 -0.099 0.000 0.997 73 G CA 1.415 46.481 45.100 -0.056 0.000 0.708 73 G HN 1.147 nan 8.290 nan 0.000 0.520 74 E N -1.399 118.699 120.200 -0.170 0.000 2.410 74 E HA 0.575 4.926 4.350 0.002 0.000 0.269 74 E C -0.624 175.814 176.600 -0.270 0.000 0.937 74 E CA -1.069 55.204 56.400 -0.212 0.000 0.793 74 E CB 1.081 30.633 29.700 -0.247 0.000 1.314 74 E HN 0.035 nan 8.360 nan 0.000 0.447 75 Q N 1.604 121.275 119.800 -0.215 0.000 2.430 75 Q HA 0.265 4.607 4.340 0.002 0.000 0.245 75 Q C -1.656 174.202 176.000 -0.235 0.000 1.021 75 Q CA -0.254 55.433 55.803 -0.193 0.000 0.867 75 Q CB 0.342 29.009 28.738 -0.118 0.000 1.210 75 Q HN 0.299 nan 8.270 nan 0.000 0.487 76 N N 5.169 123.672 118.700 -0.328 0.000 2.419 76 N HA 0.400 5.141 4.740 0.002 0.000 0.277 76 N C -2.622 172.816 175.510 -0.121 0.000 1.006 76 N CA -1.630 51.250 53.050 -0.284 0.000 0.923 76 N CB 1.287 39.449 38.487 -0.542 0.000 1.140 76 N HN 0.353 nan 8.380 nan 0.000 0.488 77 P HA 0.147 nan 4.420 nan 0.000 0.276 77 P C -0.826 176.426 177.300 -0.080 0.000 1.253 77 P CA 0.106 63.137 63.100 -0.115 0.000 0.766 77 P CB 0.757 32.380 31.700 -0.129 0.000 0.845 78 I N 4.868 125.388 120.570 -0.084 0.000 2.439 78 I HA 0.203 4.374 4.170 0.002 0.000 0.285 78 I C -0.184 175.918 176.117 -0.024 0.000 1.021 78 I CA -1.094 60.224 61.300 0.030 0.000 1.091 78 I CB 1.183 39.269 38.000 0.144 0.000 1.242 78 I HN 0.288 nan 8.210 nan 0.000 0.439 79 Y N 6.035 126.372 120.300 0.061 0.000 2.613 79 Y HA 0.056 4.607 4.550 0.001 0.000 0.354 79 Y C 1.328 177.199 175.900 -0.048 0.000 1.063 79 Y CA -0.227 57.813 58.100 -0.099 0.000 1.384 79 Y CB 0.401 38.756 38.460 -0.175 0.000 1.199 79 Y HN 0.630 nan 8.280 nan 0.000 0.517 80 W N 0.968 122.343 121.300 0.126 0.000 2.584 80 W HA 0.055 4.715 4.660 0.001 0.000 0.264 80 W C 1.141 177.723 176.519 0.105 0.000 1.264 80 W CA 0.815 58.264 57.345 0.173 0.000 1.306 80 W CB -0.828 28.659 29.460 0.045 0.000 1.110 80 W HN 0.553 nan 8.180 nan 0.000 0.606 81 A N 2.163 124.536 122.820 -0.745 0.000 2.024 81 A HA -0.199 4.122 4.320 0.002 0.000 0.220 81 A C 2.184 179.468 177.584 -0.500 0.000 1.164 81 A CA 1.665 53.263 52.037 -0.732 0.000 0.643 81 A CB -0.780 17.720 19.000 -0.833 0.000 0.806 81 A HN 0.347 nan 8.150 nan 0.000 0.451 82 R N -1.593 118.491 120.500 -0.693 0.000 2.091 82 R HA -0.203 4.138 4.340 0.002 0.000 0.238 82 R C 1.922 177.348 176.300 -1.456 0.000 1.136 82 R CA 1.993 57.302 56.100 -1.319 0.000 0.959 82 R CB -0.593 28.604 30.300 -1.840 0.000 0.856 82 R HN 0.714 nan 8.270 nan 0.000 0.437 83 Y N 0.307 120.229 120.300 -0.629 0.000 2.293 83 Y HA -0.107 4.443 4.550 0.001 0.000 0.291 83 Y C 2.546 178.372 175.900 -0.124 0.000 1.137 83 Y CA 0.881 58.814 58.100 -0.277 0.000 1.202 83 Y CB -0.440 37.983 38.460 -0.062 0.000 0.990 83 Y HN 0.123 nan 8.280 nan 0.000 0.537 84 A N -0.010 122.856 122.820 0.077 0.000 1.930 84 A HA -0.213 4.108 4.320 0.002 0.000 0.217 84 A C 2.036 179.706 177.584 0.142 0.000 1.175 84 A CA 1.853 53.990 52.037 0.167 0.000 0.627 84 A CB -0.726 18.448 19.000 0.290 0.000 0.815 84 A HN 0.449 nan 8.150 nan 0.000 0.443 85 D N -0.807 119.568 120.400 -0.042 0.000 2.077 85 D HA -0.198 4.443 4.640 0.002 0.000 0.193 85 D C 1.793 178.177 176.300 0.141 0.000 0.989 85 D CA 1.481 55.489 54.000 0.014 0.000 0.831 85 D CB -0.417 40.260 40.800 -0.205 0.000 0.979 85 D HN 0.519 nan 8.370 nan 0.000 0.449 86 W N 0.836 122.068 121.300 -0.114 0.000 2.331 86 W HA -0.120 4.542 4.660 0.002 0.000 0.291 86 W C 2.379 178.792 176.519 -0.176 0.000 1.214 86 W CA 0.161 57.387 57.345 -0.199 0.000 1.228 86 W CB -1.588 27.678 29.460 -0.323 0.000 1.135 86 W HN 0.148 nan 8.180 nan 0.000 0.537 87 L N -0.484 120.752 121.223 0.022 0.000 2.081 87 L HA -0.219 4.122 4.340 0.002 0.000 0.212 87 L C 2.018 178.665 176.870 -0.372 0.000 1.080 87 L CA 2.065 56.760 54.840 -0.242 0.000 0.754 87 L CB -0.938 40.839 42.059 -0.470 0.000 0.893 87 L HN -0.169 nan 8.230 nan 0.000 0.433 88 F N -1.428 118.574 119.950 0.086 0.000 2.437 88 F HA 0.064 4.593 4.527 0.003 0.000 0.288 88 F C 2.514 178.358 175.800 0.072 0.000 1.085 88 F CA 1.019 59.064 58.000 0.074 0.000 1.430 88 F CB -1.213 37.830 39.000 0.072 0.000 1.120 88 F HN 0.142 nan 8.300 nan 0.000 0.556 89 T N -2.823 111.875 114.554 0.240 0.000 2.942 89 T HA -0.117 4.234 4.350 0.002 0.000 0.265 89 T C 1.995 176.735 174.700 0.067 0.000 1.062 89 T CA 1.533 63.728 62.100 0.159 0.000 1.139 89 T CB -1.084 67.883 68.868 0.166 0.000 0.883 89 T HN 0.310 nan 8.240 nan 0.000 0.468 90 T N 0.540 115.088 114.554 -0.009 0.000 2.821 90 T HA 0.043 4.394 4.350 0.002 0.000 0.267 90 T C -0.187 174.600 174.700 0.145 0.000 1.046 90 T CA 0.818 62.884 62.100 -0.056 0.000 1.139 90 T CB -1.501 67.145 68.868 -0.369 0.000 0.871 90 T HN 0.367 nan 8.240 nan 0.000 0.454 91 P HA 0.112 nan 4.420 nan 0.000 0.222 91 P C 1.751 179.122 177.300 0.119 0.000 1.153 91 P CA 0.583 63.754 63.100 0.120 0.000 0.798 91 P CB -0.194 31.559 31.700 0.088 0.000 0.796 92 L N -0.895 120.399 121.223 0.118 0.000 2.056 92 L HA -0.119 4.222 4.340 0.002 0.000 0.207 92 L C 2.798 179.722 176.870 0.090 0.000 1.078 92 L CA 1.179 56.083 54.840 0.107 0.000 0.749 92 L CB -0.855 41.274 42.059 0.117 0.000 0.901 92 L HN -0.097 nan 8.230 nan 0.000 0.433 93 L N -1.073 120.187 121.223 0.061 0.000 2.093 93 L HA -0.231 4.110 4.340 0.002 0.000 0.208 93 L C 2.435 179.334 176.870 0.048 0.000 1.085 93 L CA 0.662 55.473 54.840 -0.049 0.000 0.755 93 L CB -0.333 41.650 42.059 -0.126 0.000 0.904 93 L HN 0.226 nan 8.230 nan 0.000 0.435 94 L N -0.773 120.509 121.223 0.098 0.000 2.141 94 L HA -0.187 4.154 4.340 0.002 0.000 0.209 94 L C 2.261 179.219 176.870 0.147 0.000 1.094 94 L CA 1.414 56.300 54.840 0.076 0.000 0.763 94 L CB -0.770 41.325 42.059 0.061 0.000 0.908 94 L HN 0.167 nan 8.230 nan 0.000 0.437 95 L N -0.809 120.493 121.223 0.131 0.000 2.093 95 L HA -0.173 4.168 4.340 0.002 0.000 0.208 95 L C 2.107 179.060 176.870 0.139 0.000 1.085 95 L CA 1.609 56.519 54.840 0.116 0.000 0.755 95 L CB -0.714 41.388 42.059 0.072 0.000 0.904 95 L HN 0.232 nan 8.230 nan 0.000 0.435 96 D N -0.578 119.944 120.400 0.203 0.000 2.104 96 D HA -0.192 4.449 4.640 0.002 0.000 0.194 96 D C 2.298 178.846 176.300 0.413 0.000 0.994 96 D CA 1.604 55.810 54.000 0.343 0.000 0.830 96 D CB -0.134 40.943 40.800 0.462 0.000 0.959 96 D HN 0.336 nan 8.370 nan 0.000 0.452 97 L N 0.466 121.931 121.223 0.403 0.000 2.017 97 L HA -0.160 4.181 4.340 0.002 0.000 0.208 97 L C 2.585 179.676 176.870 0.367 0.000 1.073 97 L CA 1.219 56.340 54.840 0.468 0.000 0.745 97 L CB -0.481 41.885 42.059 0.512 0.000 0.894 97 L HN -0.025 nan 8.230 nan 0.000 0.432 98 A N -0.099 122.949 122.820 0.381 0.000 1.902 98 A HA -0.183 4.138 4.320 0.002 0.000 0.217 98 A C 2.168 179.707 177.584 -0.075 0.000 1.181 98 A CA 1.494 53.634 52.037 0.171 0.000 0.623 98 A CB -0.602 18.583 19.000 0.307 0.000 0.818 98 A HN 0.264 nan 8.150 nan 0.000 0.443 99 L N -1.069 120.160 121.223 0.011 0.000 2.083 99 L HA -0.118 4.223 4.340 0.002 0.000 0.209 99 L C 2.352 179.260 176.870 0.063 0.000 1.083 99 L CA 1.315 56.115 54.840 -0.067 0.000 0.752 99 L CB -0.728 41.158 42.059 -0.288 0.000 0.899 99 L HN 0.422 nan 8.230 nan 0.000 0.433 100 L N -0.428 120.933 121.223 0.229 0.000 2.012 100 L HA -0.148 4.194 4.340 0.002 0.000 0.210 100 L C 2.173 178.971 176.870 -0.120 0.000 1.073 100 L CA 1.987 56.936 54.840 0.181 0.000 0.748 100 L CB -0.471 41.669 42.059 0.135 0.000 0.891 100 L HN 0.257 nan 8.230 nan 0.000 0.431 101 V N -3.375 116.310 119.914 -0.382 0.000 3.633 101 V HA 0.217 4.338 4.120 0.002 0.000 0.283 101 V C 0.757 176.584 176.094 -0.445 0.000 1.305 101 V CA 0.533 62.485 62.300 -0.581 0.000 1.153 101 V CB -1.047 30.105 31.823 -1.119 0.000 0.950 101 V HN 0.616 nan 8.190 nan 0.000 0.432 102 D N 0.617 120.838 120.400 -0.298 0.000 2.689 102 D HA -0.175 4.467 4.640 0.002 0.000 0.237 102 D C 0.429 176.571 176.300 -0.263 0.000 1.148 102 D CA 0.836 54.704 54.000 -0.219 0.000 0.656 102 D CB -1.078 39.627 40.800 -0.158 0.000 1.050 102 D HN 1.173 nan 8.370 nan 0.000 0.426 103 A N 1.345 123.950 122.820 -0.358 0.000 2.466 103 A HA 0.358 4.679 4.320 0.002 0.000 0.238 103 A C 0.774 178.285 177.584 -0.123 0.000 1.074 103 A CA 0.318 52.165 52.037 -0.318 0.000 0.774 103 A CB 0.334 19.117 19.000 -0.361 0.000 1.015 103 A HN 0.494 nan 8.150 nan 0.000 0.498 104 D N 1.346 121.708 120.400 -0.064 0.000 2.344 104 D HA 0.052 4.693 4.640 0.002 0.000 0.244 104 D C 0.545 176.854 176.300 0.016 0.000 1.134 104 D CA -0.316 53.671 54.000 -0.022 0.000 0.930 104 D CB 0.660 41.455 40.800 -0.009 0.000 1.175 104 D HN 0.659 nan 8.370 nan 0.000 0.437 105 Q N 0.859 120.667 119.800 0.014 0.000 2.112 105 Q HA -0.157 4.184 4.340 0.002 0.000 0.206 105 Q C 2.172 178.202 176.000 0.049 0.000 0.987 105 Q CA 1.914 57.733 55.803 0.028 0.000 0.858 105 Q CB -0.468 28.280 28.738 0.018 0.000 0.905 105 Q HN 0.809 nan 8.270 nan 0.000 0.420 106 G N 0.336 109.165 108.800 0.049 0.000 2.476 106 G HA2 -0.295 3.666 3.960 0.002 0.000 0.218 106 G HA3 -0.295 3.666 3.960 0.002 0.000 0.218 106 G C 1.381 176.337 174.900 0.093 0.000 1.164 106 G CA 1.482 46.620 45.100 0.064 0.000 0.768 106 G HN 0.307 nan 8.290 nan 0.000 0.560 107 T N 1.224 115.846 114.554 0.113 0.000 2.821 107 T HA 0.014 4.365 4.350 0.002 0.000 0.267 107 T C 2.390 177.187 174.700 0.161 0.000 1.046 107 T CA 0.844 63.041 62.100 0.161 0.000 1.139 107 T CB -0.100 68.917 68.868 0.248 0.000 0.871 107 T HN 0.265 nan 8.240 nan 0.000 0.454 108 I N 0.818 121.477 120.570 0.149 0.000 2.179 108 I HA -0.128 4.043 4.170 0.002 0.000 0.242 108 I C 2.383 178.560 176.117 0.099 0.000 1.088 108 I CA 1.117 62.496 61.300 0.132 0.000 1.357 108 I CB -0.381 37.678 38.000 0.099 0.000 1.051 108 I HN 0.184 nan 8.210 nan 0.000 0.409 109 L N 0.800 122.074 121.223 0.085 0.000 2.046 109 L HA -0.205 4.136 4.340 0.002 0.000 0.208 109 L C 2.732 179.653 176.870 0.085 0.000 1.077 109 L CA 1.673 56.556 54.840 0.072 0.000 0.747 109 L CB -0.301 41.793 42.059 0.057 0.000 0.896 109 L HN 0.220 nan 8.230 nan 0.000 0.432 110 A N -0.048 122.841 122.820 0.115 0.000 1.902 110 A HA -0.197 4.124 4.320 0.002 0.000 0.217 110 A C 2.178 179.887 177.584 0.210 0.000 1.181 110 A CA 1.857 53.996 52.037 0.170 0.000 0.623 110 A CB -0.827 18.325 19.000 0.253 0.000 0.818 110 A HN 0.503 nan 8.150 nan 0.000 0.443 111 L N -0.686 120.627 121.223 0.150 0.000 2.027 111 L HA -0.150 4.191 4.340 0.002 0.000 0.206 111 L C 2.552 179.482 176.870 0.100 0.000 1.074 111 L CA 1.126 56.027 54.840 0.101 0.000 0.745 111 L CB -0.536 41.518 42.059 -0.008 0.000 0.898 111 L HN 0.248 nan 8.230 nan 0.000 0.433 112 V N 0.086 120.051 119.914 0.085 0.000 2.407 112 V HA -0.208 3.913 4.120 0.002 0.000 0.248 112 V C 2.570 178.697 176.094 0.055 0.000 1.055 112 V CA 1.978 64.321 62.300 0.071 0.000 1.049 112 V CB -1.192 30.670 31.823 0.065 0.000 0.662 112 V HN 0.581 nan 8.190 nan 0.000 0.455 113 G N -0.462 108.370 108.800 0.052 0.000 2.404 113 G HA2 -0.170 3.791 3.960 0.002 0.000 0.215 113 G HA3 -0.170 3.791 3.960 0.002 0.000 0.215 113 G C 1.768 176.676 174.900 0.013 0.000 1.174 113 G CA 0.945 46.059 45.100 0.023 0.000 0.780 113 G HN 0.596 nan 8.290 nan 0.000 0.537 114 A N 0.595 123.440 122.820 0.042 0.000 1.933 114 A HA -0.073 4.248 4.320 0.002 0.000 0.218 114 A C 2.097 179.718 177.584 0.062 0.000 1.175 114 A CA 2.027 54.090 52.037 0.043 0.000 0.628 114 A CB -0.478 18.640 19.000 0.197 0.000 0.814 114 A HN 0.364 nan 8.150 nan 0.000 0.444 115 D N -0.281 120.168 120.400 0.081 0.000 2.117 115 D HA -0.100 4.541 4.640 0.002 0.000 0.198 115 D C 2.092 178.402 176.300 0.016 0.000 0.982 115 D CA 1.536 55.579 54.000 0.072 0.000 0.828 115 D CB -0.351 40.509 40.800 0.099 0.000 0.967 115 D HN 0.348 nan 8.370 nan 0.000 0.464 116 G N 1.081 109.884 108.800 0.004 0.000 2.440 116 G HA2 -0.213 3.748 3.960 0.002 0.000 0.218 116 G HA3 -0.213 3.748 3.960 0.002 0.000 0.218 116 G C 1.974 176.860 174.900 -0.024 0.000 1.154 116 G CA 0.495 45.580 45.100 -0.025 0.000 0.767 116 G HN 0.340 nan 8.290 nan 0.000 0.552 117 I N 0.205 120.765 120.570 -0.015 0.000 2.252 117 I HA -0.145 4.026 4.170 0.002 0.000 0.245 117 I C 2.765 178.875 176.117 -0.012 0.000 1.102 117 I CA 1.156 62.446 61.300 -0.015 0.000 1.385 117 I CB -0.201 37.786 38.000 -0.022 0.000 1.064 117 I HN 0.240 nan 8.210 nan 0.000 0.414 118 M N 0.818 120.411 119.600 -0.012 0.000 2.080 118 M HA -0.246 4.235 4.480 0.002 0.000 0.260 118 M C 2.201 178.491 176.300 -0.018 0.000 1.068 118 M CA 2.060 57.341 55.300 -0.031 0.000 1.109 118 M CB 0.037 32.620 32.600 -0.029 0.000 1.342 118 M HN 0.081 nan 8.290 nan 0.000 0.405 119 I N 0.172 120.747 120.570 0.008 0.000 2.286 119 I HA -0.093 4.078 4.170 0.002 0.000 0.245 119 I C 2.693 178.855 176.117 0.075 0.000 1.104 119 I CA 1.488 62.848 61.300 0.099 0.000 1.397 119 I CB -2.355 35.700 38.000 0.092 0.000 1.072 119 I HN 0.420 nan 8.210 nan 0.000 0.417 120 G N 1.244 110.038 108.800 -0.010 0.000 2.446 120 G HA2 -0.283 3.679 3.960 0.002 0.000 0.217 120 G HA3 -0.283 3.679 3.960 0.002 0.000 0.217 120 G C 1.696 176.515 174.900 -0.135 0.000 1.168 120 G CA 1.779 46.835 45.100 -0.073 0.000 0.771 120 G HN 0.477 nan 8.290 nan 0.000 0.551 121 T N -1.195 113.314 114.554 -0.076 0.000 2.915 121 T HA 0.107 4.458 4.350 0.002 0.000 0.269 121 T C 2.410 177.054 174.700 -0.093 0.000 1.071 121 T CA 1.460 63.527 62.100 -0.056 0.000 1.132 121 T CB -0.400 68.564 68.868 0.161 0.000 0.878 121 T HN 0.247 nan 8.240 nan 0.000 0.479 122 G N 1.492 110.252 108.800 -0.067 0.000 2.402 122 G HA2 -0.049 3.912 3.960 0.002 0.000 0.216 122 G HA3 -0.049 3.912 3.960 0.002 0.000 0.216 122 G C 1.420 176.203 174.900 -0.194 0.000 1.162 122 G CA 0.833 45.901 45.100 -0.054 0.000 0.777 122 G HN 0.467 nan 8.290 nan 0.000 0.539 123 L N 0.880 121.861 121.223 -0.403 0.000 2.056 123 L HA 0.027 4.368 4.340 0.002 0.000 0.207 123 L C 2.883 179.463 176.870 -0.482 0.000 1.078 123 L CA 1.393 55.769 54.840 -0.774 0.000 0.749 123 L CB -0.539 41.235 42.059 -0.475 0.000 0.901 123 L HN 0.070 nan 8.230 nan 0.000 0.433 124 V N 0.224 119.856 119.914 -0.470 0.000 2.332 124 V HA -0.229 3.892 4.120 0.002 0.000 0.248 124 V C 2.616 178.385 176.094 -0.541 0.000 1.055 124 V CA 1.844 63.758 62.300 -0.643 0.000 1.038 124 V CB -1.643 29.476 31.823 -1.173 0.000 0.651 124 V HN 0.641 nan 8.190 nan 0.000 0.450 125 G N -0.492 108.113 108.800 -0.325 0.000 2.418 125 G HA2 -0.188 3.773 3.960 0.002 0.000 0.217 125 G HA3 -0.188 3.773 3.960 0.002 0.000 0.217 125 G C 1.731 176.761 174.900 0.217 0.000 1.158 125 G CA 0.934 46.087 45.100 0.089 0.000 0.771 125 G HN 0.617 nan 8.290 nan 0.000 0.545 126 A N 0.147 123.099 122.820 0.220 0.000 2.019 126 A HA 0.209 4.530 4.320 0.002 0.000 0.219 126 A C 2.121 179.724 177.584 0.032 0.000 1.164 126 A CA 0.921 53.076 52.037 0.197 0.000 0.644 126 A CB -0.191 18.868 19.000 0.099 0.000 0.805 126 A HN 0.372 nan 8.150 nan 0.000 0.449 127 L N -0.463 120.724 121.223 -0.060 0.000 2.728 127 L HA 0.113 4.454 4.340 0.002 0.000 0.238 127 L C 0.074 176.930 176.870 -0.022 0.000 1.143 127 L CA -0.300 54.516 54.840 -0.041 0.000 0.937 127 L CB 0.112 42.104 42.059 -0.111 0.000 1.225 127 L HN 0.052 nan 8.230 nan 0.000 0.507 128 T N 0.477 115.012 114.554 -0.032 0.000 2.870 128 T HA 0.070 4.421 4.350 0.002 0.000 0.300 128 T C 1.180 175.920 174.700 0.068 0.000 0.989 128 T CA 0.058 62.178 62.100 0.032 0.000 1.139 128 T CB 1.253 70.192 68.868 0.118 0.000 0.920 128 T HN 0.183 nan 8.240 nan 0.000 0.537 129 K N 1.541 122.014 120.400 0.121 0.000 2.418 129 K HA 0.123 4.444 4.320 0.002 0.000 0.195 129 K C 0.187 176.881 176.600 0.156 0.000 1.035 129 K CA 0.274 56.663 56.287 0.169 0.000 1.003 129 K CB 0.469 33.045 32.500 0.126 0.000 0.793 129 K HN 0.301 nan 8.250 nan 0.000 0.494 130 V N 2.323 122.289 119.914 0.086 0.000 2.318 130 V HA -0.001 4.120 4.120 0.002 0.000 0.271 130 V C 0.627 176.710 176.094 -0.018 0.000 1.030 130 V CA -0.505 61.766 62.300 -0.048 0.000 0.844 130 V CB 0.437 32.011 31.823 -0.415 0.000 1.015 130 V HN 0.193 nan 8.190 nan 0.000 0.460 131 Y N 5.140 125.405 120.300 -0.058 0.000 2.030 131 Y HA -0.391 4.160 4.550 0.002 0.000 0.272 131 Y C 2.730 178.650 175.900 0.033 0.000 1.185 131 Y CA 2.733 60.802 58.100 -0.051 0.000 1.120 131 Y CB -0.253 38.273 38.460 0.110 0.000 0.955 131 Y HN 0.721 nan 8.280 nan 0.000 0.495 132 S N -0.901 114.854 115.700 0.092 0.000 2.383 132 S HA -0.255 4.216 4.470 0.002 0.000 0.229 132 S C 1.892 176.638 174.600 0.243 0.000 1.030 132 S CA 1.503 59.798 58.200 0.158 0.000 1.002 132 S CB -1.217 62.071 63.200 0.146 0.000 0.829 132 S HN 0.522 nan 8.310 nan 0.000 0.467 133 Y N 2.434 122.767 120.300 0.055 0.000 2.293 133 Y HA 0.119 4.670 4.550 0.002 0.000 0.291 133 Y C 2.624 178.569 175.900 0.076 0.000 1.137 133 Y CA 0.306 58.436 58.100 0.050 0.000 1.202 133 Y CB -0.898 37.637 38.460 0.125 0.000 0.990 133 Y HN 0.312 nan 8.280 nan 0.000 0.537 134 R N -0.866 119.692 120.500 0.096 0.000 2.117 134 R HA -0.197 4.144 4.340 0.002 0.000 0.243 134 R C 1.875 178.175 176.300 0.001 0.000 1.143 134 R CA 1.849 57.941 56.100 -0.014 0.000 0.968 134 R CB -0.695 29.299 30.300 -0.510 0.000 0.863 134 R HN 0.249 nan 8.270 nan 0.000 0.444 135 F N -0.312 119.733 119.950 0.159 0.000 2.456 135 F HA -0.054 4.475 4.527 0.002 0.000 0.298 135 F C 2.205 178.117 175.800 0.187 0.000 1.104 135 F CA 0.407 58.509 58.000 0.169 0.000 1.435 135 F CB -0.326 38.660 39.000 -0.023 0.000 1.078 135 F HN -0.224 nan 8.300 nan 0.000 0.546 136 V N -1.313 118.705 119.914 0.174 0.000 2.358 136 V HA -0.276 3.845 4.120 0.002 0.000 0.246 136 V C 1.988 177.998 176.094 -0.140 0.000 1.047 136 V CA 1.560 63.820 62.300 -0.066 0.000 1.035 136 V CB -0.804 30.817 31.823 -0.337 0.000 0.658 136 V HN 0.400 nan 8.190 nan 0.000 0.452 137 W N -1.188 120.150 121.300 0.063 0.000 2.388 137 W HA -0.164 4.497 4.660 0.003 0.000 0.294 137 W C 2.437 178.922 176.519 -0.056 0.000 1.212 137 W CA 0.954 58.289 57.345 -0.017 0.000 1.271 137 W CB -0.513 28.926 29.460 -0.035 0.000 1.126 137 W HN 0.349 nan 8.180 nan 0.000 0.535 138 W N 1.231 122.515 121.300 -0.027 0.000 2.338 138 W HA -0.237 4.424 4.660 0.002 0.000 0.304 138 W C 2.378 178.858 176.519 -0.065 0.000 1.212 138 W CA 3.000 60.219 57.345 -0.210 0.000 1.264 138 W CB -0.630 28.753 29.460 -0.129 0.000 1.142 138 W HN -0.137 nan 8.180 nan 0.000 0.512 139 A N 0.398 123.357 122.820 0.233 0.000 1.877 139 A HA -0.188 4.133 4.320 0.002 0.000 0.216 139 A C 2.009 179.512 177.584 -0.135 0.000 1.186 139 A CA 2.035 54.094 52.037 0.037 0.000 0.620 139 A CB -1.042 18.065 19.000 0.178 0.000 0.822 139 A HN 0.397 nan 8.150 nan 0.000 0.443 140 I N -0.746 119.773 120.570 -0.084 0.000 2.226 140 I HA -0.221 3.950 4.170 0.002 0.000 0.245 140 I C 2.851 178.908 176.117 -0.100 0.000 1.100 140 I CA 1.537 62.789 61.300 -0.079 0.000 1.374 140 I CB -0.237 37.742 38.000 -0.035 0.000 1.057 140 I HN 0.415 nan 8.210 nan 0.000 0.413 141 S N 0.023 115.643 115.700 -0.133 0.000 2.368 141 S HA -0.191 4.280 4.470 0.002 0.000 0.225 141 S C 2.070 176.514 174.600 -0.260 0.000 1.030 141 S CA 2.225 60.318 58.200 -0.179 0.000 0.999 141 S CB -0.312 62.745 63.200 -0.238 0.000 0.844 141 S HN 0.421 nan 8.310 nan 0.000 0.459 142 T N 1.915 116.200 114.554 -0.448 0.000 2.788 142 T HA 0.043 4.394 4.350 0.002 0.000 0.268 142 T C 2.047 176.616 174.700 -0.217 0.000 1.044 142 T CA 1.229 63.054 62.100 -0.458 0.000 1.139 142 T CB -0.632 67.730 68.868 -0.843 0.000 0.867 142 T HN 0.526 nan 8.240 nan 0.000 0.454 143 A N 1.423 124.142 122.820 -0.168 0.000 1.902 143 A HA 0.139 4.460 4.320 0.002 0.000 0.217 143 A C 2.627 180.205 177.584 -0.010 0.000 1.181 143 A CA 1.801 53.794 52.037 -0.073 0.000 0.623 143 A CB -1.031 17.928 19.000 -0.069 0.000 0.818 143 A HN 0.505 nan 8.150 nan 0.000 0.443 144 A N -0.751 122.053 122.820 -0.027 0.000 1.930 144 A HA -0.109 4.212 4.320 0.002 0.000 0.217 144 A C 2.259 179.903 177.584 0.099 0.000 1.175 144 A CA 1.789 53.846 52.037 0.032 0.000 0.627 144 A CB -0.512 18.484 19.000 -0.007 0.000 0.815 144 A HN 0.607 nan 8.150 nan 0.000 0.443 145 M N -0.488 119.133 119.600 0.035 0.000 2.117 145 M HA -0.094 4.387 4.480 0.002 0.000 0.262 145 M C 1.873 178.234 176.300 0.101 0.000 1.065 145 M CA 1.596 56.943 55.300 0.079 0.000 1.114 145 M CB -0.283 32.334 32.600 0.027 0.000 1.361 145 M HN 0.419 nan 8.290 nan 0.000 0.408 146 L N -0.876 120.393 121.223 0.076 0.000 2.083 146 L HA -0.240 4.101 4.340 0.002 0.000 0.209 146 L C 2.518 179.480 176.870 0.153 0.000 1.083 146 L CA 1.357 56.255 54.840 0.098 0.000 0.752 146 L CB -0.988 41.104 42.059 0.056 0.000 0.899 146 L HN 0.373 nan 8.230 nan 0.000 0.433 147 Y N 0.881 121.214 120.300 0.055 0.000 2.145 147 Y HA -0.262 4.289 4.550 0.002 0.000 0.286 147 Y C 2.393 178.371 175.900 0.129 0.000 1.145 147 Y CA 1.527 59.685 58.100 0.096 0.000 1.148 147 Y CB -0.186 38.299 38.460 0.043 0.000 0.981 147 Y HN -0.005 nan 8.280 nan 0.000 0.507 148 I N -0.148 120.471 120.570 0.081 0.000 2.163 148 I HA -0.367 3.804 4.170 0.002 0.000 0.243 148 I C 2.346 178.364 176.117 -0.164 0.000 1.085 148 I CA 1.593 62.849 61.300 -0.074 0.000 1.347 148 I CB -0.544 37.468 38.000 0.020 0.000 1.044 148 I HN 0.269 nan 8.210 nan 0.000 0.408 149 L N -0.609 120.592 121.223 -0.036 0.000 2.131 149 L HA -0.254 4.087 4.340 0.002 0.000 0.210 149 L C 2.704 179.676 176.870 0.169 0.000 1.092 149 L CA 1.363 56.218 54.840 0.026 0.000 0.759 149 L CB -0.848 41.297 42.059 0.143 0.000 0.903 149 L HN 0.293 nan 8.230 nan 0.000 0.435 150 Y N 0.723 121.048 120.300 0.043 0.000 2.114 150 Y HA -0.223 4.328 4.550 0.002 0.000 0.284 150 Y C 2.424 178.383 175.900 0.098 0.000 1.143 150 Y CA 1.639 59.830 58.100 0.152 0.000 1.135 150 Y CB -0.529 37.926 38.460 -0.009 0.000 0.980 150 Y HN -0.173 nan 8.280 nan 0.000 0.499 151 V N 0.236 119.936 119.914 -0.358 0.000 2.392 151 V HA -0.308 3.813 4.120 0.002 0.000 0.249 151 V C 2.354 178.187 176.094 -0.436 0.000 1.059 151 V CA 1.781 63.793 62.300 -0.480 0.000 1.051 151 V CB -0.882 30.628 31.823 -0.521 0.000 0.658 151 V HN 0.362 nan 8.190 nan 0.000 0.455 152 L N -1.543 119.399 121.223 -0.469 0.000 2.353 152 L HA -0.048 4.293 4.340 0.002 0.000 0.220 152 L C 1.860 178.479 176.870 -0.418 0.000 1.133 152 L CA 1.868 56.408 54.840 -0.500 0.000 0.798 152 L CB -0.706 40.983 42.059 -0.615 0.000 0.922 152 L HN 0.264 nan 8.230 nan 0.000 0.445 153 F N -3.239 116.566 119.950 -0.243 0.000 2.602 153 F HA 0.137 4.665 4.527 0.002 0.000 0.284 153 F C 1.506 176.915 175.800 -0.651 0.000 1.111 153 F CA 0.251 57.998 58.000 -0.423 0.000 1.405 153 F CB 0.010 38.675 39.000 -0.558 0.000 1.121 153 F HN -0.128 nan 8.300 nan 0.000 0.603 154 F N -1.341 118.511 119.950 -0.162 0.000 2.661 154 F HA 0.410 4.938 4.527 0.002 0.000 0.306 154 F C 1.681 177.353 175.800 -0.213 0.000 1.094 154 F CA 0.124 57.979 58.000 -0.241 0.000 1.254 154 F CB 0.481 39.183 39.000 -0.496 0.000 1.040 154 F HN -0.060 nan 8.300 nan 0.000 0.562 155 G N -2.017 106.768 108.800 -0.025 0.000 3.738 155 G HA2 0.118 4.079 3.960 0.002 0.000 0.241 155 G HA3 0.118 4.079 3.960 0.002 0.000 0.241 155 G C 0.509 175.587 174.900 0.298 0.000 1.068 155 G CA 0.215 45.361 45.100 0.075 0.000 0.899 155 G HN 0.148 nan 8.290 nan 0.000 0.519 156 F N 0.441 120.327 119.950 -0.107 0.000 2.268 156 F HA 0.220 4.748 4.527 0.001 0.000 0.262 156 F C 2.537 178.274 175.800 -0.104 0.000 0.910 156 F CA 1.142 59.060 58.000 -0.137 0.000 1.142 156 F CB -0.364 38.626 39.000 -0.017 0.000 1.229 156 F HN -0.031 nan 8.300 nan 0.000 0.781 157 T N 0.606 115.362 114.554 0.337 0.000 2.649 157 T HA -0.247 4.104 4.350 0.002 0.000 0.268 157 T C 2.147 176.900 174.700 0.089 0.000 1.036 157 T CA 2.284 64.575 62.100 0.318 0.000 1.157 157 T CB -0.754 68.206 68.868 0.153 0.000 0.861 157 T HN 0.356 nan 8.240 nan 0.000 0.445 158 S N 1.213 116.933 115.700 0.033 0.000 2.400 158 S HA -0.138 4.333 4.470 0.002 0.000 0.232 158 S C 1.931 176.511 174.600 -0.033 0.000 1.025 158 S CA 1.409 59.611 58.200 0.004 0.000 0.993 158 S CB -0.308 62.902 63.200 0.017 0.000 0.808 158 S HN 0.547 nan 8.310 nan 0.000 0.478 159 K N 1.291 121.640 120.400 -0.085 0.000 2.186 159 K HA 0.261 4.582 4.320 0.002 0.000 0.202 159 K C 2.324 178.813 176.600 -0.185 0.000 1.052 159 K CA 0.692 56.891 56.287 -0.147 0.000 0.965 159 K CB -0.492 31.875 32.500 -0.221 0.000 0.746 159 K HN 0.392 nan 8.250 nan 0.000 0.457 160 A N 1.654 124.332 122.820 -0.236 0.000 1.978 160 A HA -0.207 4.114 4.320 0.002 0.000 0.220 160 A C 1.680 179.213 177.584 -0.085 0.000 1.170 160 A CA 1.717 53.619 52.037 -0.224 0.000 0.636 160 A CB -0.425 18.474 19.000 -0.168 0.000 0.810 160 A HN 0.475 nan 8.150 nan 0.000 0.448 161 E N -0.117 120.058 120.200 -0.042 0.000 2.204 161 E HA -0.062 4.289 4.350 0.002 0.000 0.194 161 E C 1.633 178.212 176.600 -0.035 0.000 0.989 161 E CA 1.047 57.435 56.400 -0.020 0.000 0.824 161 E CB -0.096 29.602 29.700 -0.004 0.000 0.756 161 E HN 0.536 nan 8.360 nan 0.000 0.477 162 S N -0.183 115.484 115.700 -0.054 0.000 2.603 162 S HA 0.060 4.531 4.470 0.002 0.000 0.220 162 S C 0.713 175.277 174.600 -0.060 0.000 0.967 162 S CA 0.407 58.576 58.200 -0.052 0.000 0.920 162 S CB -0.134 63.032 63.200 -0.057 0.000 0.773 162 S HN 0.270 nan 8.310 nan 0.000 0.529 163 M N 0.798 120.356 119.600 -0.070 0.000 2.840 163 M HA 0.619 5.100 4.480 0.002 0.000 0.283 163 M C 0.207 176.479 176.300 -0.046 0.000 1.136 163 M CA -0.876 54.382 55.300 -0.069 0.000 0.857 163 M CB -0.239 32.299 32.600 -0.103 0.000 1.644 163 M HN 0.043 nan 8.290 nan 0.000 0.520 164 R N 1.720 122.196 120.500 -0.040 0.000 2.623 164 R HA 0.197 4.538 4.340 0.002 0.000 0.271 164 R C -1.556 174.730 176.300 -0.023 0.000 1.043 164 R CA -0.926 55.159 56.100 -0.025 0.000 1.083 164 R CB 0.285 30.574 30.300 -0.018 0.000 0.974 164 R HN 0.693 nan 8.270 nan 0.000 0.436 165 P HA -0.235 nan 4.420 nan 0.000 0.221 165 P C 0.548 177.841 177.300 -0.013 0.000 1.145 165 P CA 1.465 64.557 63.100 -0.013 0.000 0.795 165 P CB 0.139 31.833 31.700 -0.011 0.000 0.775 166 E N -0.043 120.147 120.200 -0.016 0.000 2.107 166 E HA -0.070 4.281 4.350 0.002 0.000 0.191 166 E C 1.881 178.466 176.600 -0.026 0.000 0.982 166 E CA 0.831 57.220 56.400 -0.019 0.000 0.809 166 E CB -1.064 28.627 29.700 -0.015 0.000 0.756 166 E HN 0.015 nan 8.360 nan 0.000 0.459 167 V N 1.815 121.713 119.914 -0.026 0.000 2.379 167 V HA -0.191 3.930 4.120 0.002 0.000 0.245 167 V C 2.640 178.740 176.094 0.010 0.000 1.044 167 V CA 1.701 63.981 62.300 -0.033 0.000 1.036 167 V CB -0.621 31.170 31.823 -0.053 0.000 0.664 167 V HN 0.476 nan 8.190 nan 0.000 0.453 168 A N 1.021 123.847 122.820 0.011 0.000 1.883 168 A HA -0.235 4.086 4.320 0.002 0.000 0.217 168 A C 2.561 180.190 177.584 0.075 0.000 1.186 168 A CA 2.540 54.613 52.037 0.061 0.000 0.624 168 A CB -0.840 18.175 19.000 0.026 0.000 0.822 168 A HN 0.681 nan 8.150 nan 0.000 0.444 169 S N -1.230 114.482 115.700 0.019 0.000 2.383 169 S HA -0.125 4.346 4.470 0.002 0.000 0.227 169 S C 1.818 176.399 174.600 -0.031 0.000 1.026 169 S CA 1.827 60.022 58.200 -0.008 0.000 0.981 169 S CB -1.068 62.120 63.200 -0.020 0.000 0.818 169 S HN 0.476 nan 8.310 nan 0.000 0.472 170 T N 1.656 116.192 114.554 -0.030 0.000 2.857 170 T HA 0.096 4.447 4.350 0.002 0.000 0.266 170 T C 1.269 175.931 174.700 -0.063 0.000 1.048 170 T CA 1.149 63.203 62.100 -0.076 0.000 1.139 170 T CB -0.490 68.314 68.868 -0.106 0.000 0.874 170 T HN 0.467 nan 8.240 nan 0.000 0.455 171 F N 2.305 122.174 119.950 -0.135 0.000 2.146 171 F HA 0.058 4.585 4.527 0.002 0.000 0.298 171 F C 2.229 177.957 175.800 -0.120 0.000 1.096 171 F CA 1.190 59.117 58.000 -0.121 0.000 1.275 171 F CB -0.276 38.666 39.000 -0.098 0.000 1.008 171 F HN -0.066 nan 8.300 nan 0.000 0.480 172 K N -0.002 120.252 120.400 -0.242 0.000 2.063 172 K HA -0.186 4.135 4.320 0.002 0.000 0.208 172 K C 2.245 178.670 176.600 -0.292 0.000 1.048 172 K CA 1.678 57.776 56.287 -0.315 0.000 0.928 172 K CB -0.645 31.789 32.500 -0.110 0.000 0.713 172 K HN 0.306 nan 8.250 nan 0.000 0.442 173 V N 1.185 120.974 119.914 -0.209 0.000 2.307 173 V HA -0.185 3.936 4.120 0.002 0.000 0.245 173 V C 2.024 177.987 176.094 -0.218 0.000 1.045 173 V CA 1.514 63.710 62.300 -0.174 0.000 1.024 173 V CB -0.181 31.561 31.823 -0.136 0.000 0.651 173 V HN 0.348 nan 8.190 nan 0.000 0.449 174 L N 0.066 121.115 121.223 -0.291 0.000 2.093 174 L HA -0.128 4.213 4.340 0.002 0.000 0.208 174 L C 2.825 179.543 176.870 -0.254 0.000 1.085 174 L CA 2.041 56.686 54.840 -0.324 0.000 0.755 174 L CB -0.714 41.072 42.059 -0.455 0.000 0.904 174 L HN 0.355 nan 8.230 nan 0.000 0.435 175 R N 0.892 121.104 120.500 -0.481 0.000 2.073 175 R HA -0.172 4.169 4.340 0.002 0.000 0.234 175 R C 1.903 177.969 176.300 -0.389 0.000 1.134 175 R CA 2.081 57.805 56.100 -0.626 0.000 0.952 175 R CB -0.299 29.338 30.300 -1.104 0.000 0.850 175 R HN 0.495 nan 8.270 nan 0.000 0.433 176 N N -0.345 118.200 118.700 -0.258 0.000 2.120 176 N HA -0.138 4.603 4.740 0.002 0.000 0.188 176 N C 1.818 177.306 175.510 -0.036 0.000 1.024 176 N CA 1.199 54.199 53.050 -0.083 0.000 0.852 176 N CB 0.036 38.492 38.487 -0.051 0.000 1.003 176 N HN 0.016 nan 8.380 nan 0.000 0.424 177 V N 1.069 120.959 119.914 -0.041 0.000 2.343 177 V HA -0.222 3.899 4.120 0.002 0.000 0.247 177 V C 2.205 178.357 176.094 0.096 0.000 1.051 177 V CA 1.755 64.084 62.300 0.049 0.000 1.036 177 V CB -0.733 31.133 31.823 0.072 0.000 0.654 177 V HN 0.396 nan 8.190 nan 0.000 0.451 178 T N -0.027 114.533 114.554 0.010 0.000 2.674 178 T HA -0.166 4.185 4.350 0.002 0.000 0.265 178 T C 1.967 176.557 174.700 -0.182 0.000 1.039 178 T CA 1.721 63.721 62.100 -0.167 0.000 1.150 178 T CB -0.277 68.306 68.868 -0.476 0.000 0.864 178 T HN 0.272 nan 8.240 nan 0.000 0.427 179 V N 1.330 121.159 119.914 -0.142 0.000 2.287 179 V HA -0.168 3.953 4.120 0.002 0.000 0.248 179 V C 2.667 178.832 176.094 0.120 0.000 1.053 179 V CA 1.456 63.759 62.300 0.006 0.000 1.027 179 V CB -0.793 31.111 31.823 0.135 0.000 0.646 179 V HN 0.311 nan 8.190 nan 0.000 0.447 180 V N -0.379 119.604 119.914 0.116 0.000 2.307 180 V HA -0.232 3.890 4.120 0.002 0.000 0.245 180 V C 2.265 178.473 176.094 0.190 0.000 1.045 180 V CA 1.996 64.376 62.300 0.133 0.000 1.024 180 V CB -0.496 31.385 31.823 0.097 0.000 0.651 180 V HN 0.425 nan 8.190 nan 0.000 0.449 181 L N -1.898 119.477 121.223 0.253 0.000 2.027 181 L HA -0.151 4.190 4.340 0.002 0.000 0.206 181 L C 2.501 179.681 176.870 0.516 0.000 1.074 181 L CA 1.723 56.769 54.840 0.342 0.000 0.745 181 L CB -0.629 41.668 42.059 0.397 0.000 0.898 181 L HN 0.379 nan 8.230 nan 0.000 0.433 182 W N 0.380 121.792 121.300 0.186 0.000 2.363 182 W HA -0.143 4.518 4.660 0.002 0.000 0.296 182 W C 2.875 179.510 176.519 0.193 0.000 1.212 182 W CA 1.078 58.506 57.345 0.139 0.000 1.260 182 W CB -1.047 28.383 29.460 -0.049 0.000 1.131 182 W HN 0.017 nan 8.180 nan 0.000 0.530 183 S N -0.136 115.785 115.700 0.368 0.000 2.442 183 S HA -0.091 4.380 4.470 0.002 0.000 0.236 183 S C 1.966 176.707 174.600 0.236 0.000 1.007 183 S CA 1.155 59.504 58.200 0.249 0.000 0.965 183 S CB -0.542 62.769 63.200 0.185 0.000 0.773 183 S HN 0.251 nan 8.310 nan 0.000 0.504 184 A N 0.073 123.035 122.820 0.236 0.000 2.016 184 A HA 0.041 4.362 4.320 0.002 0.000 0.217 184 A C 1.689 179.360 177.584 0.145 0.000 1.162 184 A CA 0.740 52.858 52.037 0.136 0.000 0.662 184 A CB -0.671 18.347 19.000 0.030 0.000 0.812 184 A HN 0.491 nan 8.150 nan 0.000 0.450 185 Y N 0.826 121.209 120.300 0.137 0.000 2.128 185 Y HA -0.151 4.400 4.550 0.002 0.000 0.284 185 Y C -0.045 176.063 175.900 0.346 0.000 1.154 185 Y CA 2.268 60.502 58.100 0.222 0.000 1.149 185 Y CB -1.327 37.106 38.460 -0.044 0.000 0.976 185 Y HN 0.333 nan 8.280 nan 0.000 0.505 186 P HA -0.121 nan 4.420 nan 0.000 0.220 186 P C 1.641 179.383 177.300 0.736 0.000 1.148 186 P CA 1.622 65.043 63.100 0.533 0.000 0.803 186 P CB -0.011 31.805 31.700 0.193 0.000 0.782 187 V N 0.195 120.385 119.914 0.461 0.000 2.379 187 V HA -0.161 3.960 4.120 0.002 0.000 0.245 187 V C 2.846 179.096 176.094 0.260 0.000 1.044 187 V CA 1.525 64.029 62.300 0.341 0.000 1.036 187 V CB -1.205 30.738 31.823 0.200 0.000 0.664 187 V HN -0.060 nan 8.190 nan 0.000 0.453 188 V N -1.207 118.811 119.914 0.173 0.000 2.343 188 V HA -0.288 3.833 4.120 0.002 0.000 0.247 188 V C 2.015 178.210 176.094 0.168 0.000 1.051 188 V CA 2.329 64.612 62.300 -0.028 0.000 1.036 188 V CB -0.703 30.835 31.823 -0.476 0.000 0.654 188 V HN 0.759 nan 8.190 nan 0.000 0.451 189 W N 0.024 121.505 121.300 0.301 0.000 2.355 189 W HA -0.199 4.462 4.660 0.001 0.000 0.309 189 W C 2.220 178.911 176.519 0.286 0.000 1.206 189 W CA 1.641 59.260 57.345 0.455 0.000 1.284 189 W CB -0.191 29.662 29.460 0.655 0.000 1.145 189 W HN 0.186 nan 8.180 nan 0.000 0.502 190 L N 1.297 122.907 121.223 0.646 0.000 2.083 190 L HA -0.153 4.188 4.340 0.002 0.000 0.209 190 L C 2.232 179.195 176.870 0.154 0.000 1.083 190 L CA 2.288 57.297 54.840 0.283 0.000 0.752 190 L CB -0.892 41.155 42.059 -0.019 0.000 0.899 190 L HN 0.305 nan 8.230 nan 0.000 0.433 191 I N -4.035 116.609 120.570 0.123 0.000 3.427 191 I HA 0.318 4.489 4.170 0.002 0.000 0.288 191 I C 1.331 177.475 176.117 0.044 0.000 1.249 191 I CA 0.317 61.655 61.300 0.064 0.000 1.421 191 I CB -0.888 37.133 38.000 0.035 0.000 1.086 191 I HN 0.120 nan 8.210 nan 0.000 0.448 192 G N 0.709 109.527 108.800 0.030 0.000 2.509 192 G HA2 0.199 4.160 3.960 0.002 0.000 0.269 192 G HA3 0.199 4.160 3.960 0.002 0.000 0.269 192 G C 0.611 175.514 174.900 0.006 0.000 1.416 192 G CA 0.081 45.184 45.100 0.006 0.000 1.052 192 G HN 0.156 nan 8.290 nan 0.000 0.542 193 S N -0.538 115.179 115.700 0.029 0.000 2.419 193 S HA -0.100 4.371 4.470 0.002 0.000 0.235 193 S C 2.105 176.723 174.600 0.030 0.000 1.019 193 S CA 1.668 59.905 58.200 0.063 0.000 0.982 193 S CB -0.150 63.107 63.200 0.095 0.000 0.789 193 S HN 0.592 nan 8.310 nan 0.000 0.490 194 E N 0.499 120.562 120.200 -0.228 0.000 2.285 194 E HA 0.145 4.496 4.350 0.002 0.000 0.194 194 E C 1.533 177.573 176.600 -0.932 0.000 0.997 194 E CA 0.661 56.681 56.400 -0.632 0.000 0.845 194 E CB -0.162 28.773 29.700 -1.276 0.000 0.782 194 E HN 0.473 nan 8.360 nan 0.000 0.491 195 G N -0.386 108.076 108.800 -0.563 0.000 3.441 195 G HA2 0.354 4.315 3.960 0.002 0.000 0.195 195 G HA3 0.354 4.315 3.960 0.002 0.000 0.195 195 G C 0.932 175.976 174.900 0.240 0.000 1.633 195 G CA 0.103 45.054 45.100 -0.248 0.000 0.895 195 G HN 0.184 nan 8.290 nan 0.000 0.654 196 A N -0.811 122.236 122.820 0.378 0.000 2.206 196 A HA 0.419 4.740 4.320 0.002 0.000 0.211 196 A C 1.872 179.614 177.584 0.263 0.000 1.158 196 A CA 1.480 53.765 52.037 0.414 0.000 0.761 196 A CB -0.844 18.281 19.000 0.208 0.000 0.801 196 A HN 2.214 nan 8.150 nan 0.000 0.473 197 G N -0.433 108.476 108.800 0.182 0.000 2.273 197 G HA2 -0.268 3.693 3.960 0.002 0.000 0.280 197 G HA3 -0.268 3.693 3.960 0.002 0.000 0.280 197 G C 0.583 175.529 174.900 0.077 0.000 1.047 197 G CA 0.577 45.749 45.100 0.120 0.000 0.869 197 G HN 0.499 nan 8.290 nan 0.000 0.502 198 I N -1.223 119.385 120.570 0.063 0.000 2.716 198 I HA 0.045 4.216 4.170 0.002 0.000 0.259 198 I C 0.985 177.117 176.117 0.024 0.000 1.172 198 I CA 0.664 61.987 61.300 0.038 0.000 1.478 198 I CB 0.178 38.195 38.000 0.029 0.000 1.104 198 I HN 0.122 nan 8.210 nan 0.000 0.439 199 V N 3.159 123.086 119.914 0.022 0.000 2.459 199 V HA 0.315 4.436 4.120 0.002 0.000 0.295 199 V C -2.199 173.908 176.094 0.021 0.000 1.029 199 V CA -1.799 60.506 62.300 0.008 0.000 0.874 199 V CB 1.443 33.255 31.823 -0.018 0.000 0.985 199 V HN -0.029 nan 8.190 nan 0.000 0.438 200 P HA 0.084 nan 4.420 nan 0.000 0.272 200 P C 0.791 178.129 177.300 0.065 0.000 1.230 200 P CA -0.318 62.810 63.100 0.047 0.000 0.788 200 P CB 1.272 33.002 31.700 0.050 0.000 0.949 201 L N 2.865 124.143 121.223 0.092 0.000 2.089 201 L HA -0.246 4.095 4.340 0.002 0.000 0.213 201 L C 2.160 179.129 176.870 0.164 0.000 1.079 201 L CA 2.233 57.158 54.840 0.142 0.000 0.758 201 L CB -1.773 40.388 42.059 0.171 0.000 0.891 201 L HN 0.399 nan 8.230 nan 0.000 0.433 202 N N -0.419 118.378 118.700 0.161 0.000 2.043 202 N HA -0.221 4.520 4.740 0.002 0.000 0.193 202 N C 1.703 177.323 175.510 0.185 0.000 1.037 202 N CA 2.213 55.395 53.050 0.221 0.000 0.851 202 N CB -0.179 38.426 38.487 0.197 0.000 1.027 202 N HN 0.373 nan 8.380 nan 0.000 0.422 203 I N 0.972 121.585 120.570 0.072 0.000 2.353 203 I HA -0.122 4.049 4.170 0.002 0.000 0.248 203 I C 2.271 178.318 176.117 -0.116 0.000 1.119 203 I CA 0.948 62.218 61.300 -0.051 0.000 1.417 203 I CB -1.447 36.526 38.000 -0.045 0.000 1.078 203 I HN 0.473 nan 8.210 nan 0.000 0.421 204 E N 1.095 121.261 120.200 -0.055 0.000 2.085 204 E HA -0.216 4.135 4.350 0.002 0.000 0.194 204 E C 1.982 178.534 176.600 -0.080 0.000 0.994 204 E CA 2.158 58.485 56.400 -0.122 0.000 0.801 204 E CB 0.094 29.788 29.700 -0.011 0.000 0.743 204 E HN 0.382 nan 8.360 nan 0.000 0.453 205 T N 1.722 116.321 114.554 0.076 0.000 2.746 205 T HA -0.168 4.183 4.350 0.002 0.000 0.267 205 T C 1.796 176.517 174.700 0.035 0.000 1.039 205 T CA 1.201 63.393 62.100 0.153 0.000 1.142 205 T CB -0.329 68.658 68.868 0.198 0.000 0.866 205 T HN 0.169 nan 8.240 nan 0.000 0.444 206 L N 1.206 122.270 121.223 -0.265 0.000 2.012 206 L HA -0.014 4.327 4.340 0.002 0.000 0.210 206 L C 2.147 178.788 176.870 -0.382 0.000 1.073 206 L CA 1.642 56.056 54.840 -0.710 0.000 0.748 206 L CB -0.865 40.435 42.059 -1.265 0.000 0.891 206 L HN 0.245 nan 8.230 nan 0.000 0.431 207 L N -1.664 119.368 121.223 -0.318 0.000 2.012 207 L HA -0.234 4.107 4.340 0.002 0.000 0.210 207 L C 2.507 179.265 176.870 -0.187 0.000 1.073 207 L CA 1.358 56.023 54.840 -0.292 0.000 0.748 207 L CB -0.779 41.053 42.059 -0.379 0.000 0.891 207 L HN 0.208 nan 8.230 nan 0.000 0.431 208 F N -0.841 119.069 119.950 -0.066 0.000 2.216 208 F HA -0.231 4.297 4.527 0.002 0.000 0.300 208 F C 2.550 178.417 175.800 0.112 0.000 1.085 208 F CA 1.112 59.119 58.000 0.011 0.000 1.326 208 F CB -0.545 38.553 39.000 0.163 0.000 1.027 208 F HN 0.070 nan 8.300 nan 0.000 0.497 209 M N -0.332 119.441 119.600 0.289 0.000 2.099 209 M HA -0.154 4.327 4.480 0.002 0.000 0.262 209 M C 2.148 178.503 176.300 0.092 0.000 1.067 209 M CA 1.499 56.940 55.300 0.236 0.000 1.124 209 M CB -0.507 32.196 32.600 0.171 0.000 1.353 209 M HN 0.015 nan 8.290 nan 0.000 0.410 210 V N 1.106 121.020 119.914 0.000 0.000 2.295 210 V HA -0.302 3.819 4.120 0.002 0.000 0.246 210 V C 2.556 178.666 176.094 0.027 0.000 1.049 210 V CA 1.558 63.844 62.300 -0.024 0.000 1.024 210 V CB -0.762 31.005 31.823 -0.093 0.000 0.648 210 V HN 0.476 nan 8.190 nan 0.000 0.447 211 L N -0.318 120.914 121.223 0.014 0.000 2.017 211 L HA -0.193 4.148 4.340 0.002 0.000 0.208 211 L C 2.475 179.469 176.870 0.208 0.000 1.073 211 L CA 1.748 56.605 54.840 0.029 0.000 0.745 211 L CB -0.814 41.064 42.059 -0.303 0.000 0.894 211 L HN 0.342 nan 8.230 nan 0.000 0.432 212 D N -0.209 120.366 120.400 0.293 0.000 2.092 212 D HA -0.165 4.476 4.640 0.002 0.000 0.193 212 D C 2.309 178.742 176.300 0.221 0.000 0.994 212 D CA 1.297 55.505 54.000 0.347 0.000 0.828 212 D CB -0.314 40.768 40.800 0.470 0.000 0.963 212 D HN 0.096 nan 8.370 nan 0.000 0.450 213 V N 0.952 120.949 119.914 0.139 0.000 2.332 213 V HA -0.221 3.900 4.120 0.002 0.000 0.248 213 V C 2.523 178.701 176.094 0.140 0.000 1.055 213 V CA 1.722 64.079 62.300 0.095 0.000 1.038 213 V CB -0.496 31.344 31.823 0.028 0.000 0.651 213 V HN 0.131 nan 8.190 nan 0.000 0.450 214 S N 0.305 116.091 115.700 0.143 0.000 2.368 214 S HA -0.101 4.370 4.470 0.002 0.000 0.224 214 S C 2.146 176.890 174.600 0.239 0.000 1.029 214 S CA 1.329 59.629 58.200 0.166 0.000 0.988 214 S CB -0.438 62.844 63.200 0.137 0.000 0.838 214 S HN 0.649 nan 8.310 nan 0.000 0.462 215 A N 1.031 124.004 122.820 0.255 0.000 2.119 215 A HA 0.011 4.332 4.320 0.002 0.000 0.217 215 A C 1.958 179.676 177.584 0.224 0.000 1.153 215 A CA 1.030 53.237 52.037 0.282 0.000 0.692 215 A CB -0.097 19.058 19.000 0.258 0.000 0.799 215 A HN 0.418 nan 8.150 nan 0.000 0.458 216 K N -1.301 119.239 120.400 0.233 0.000 2.267 216 K HA 0.162 4.483 4.320 0.002 0.000 0.213 216 K C 1.781 178.606 176.600 0.374 0.000 1.060 216 K CA 0.842 57.275 56.287 0.244 0.000 0.935 216 K CB -0.158 32.472 32.500 0.217 0.000 1.096 216 K HN 0.160 nan 8.250 nan 0.000 0.468 217 V N 1.355 121.461 119.914 0.320 0.000 2.323 217 V HA -0.116 4.005 4.120 0.002 0.000 0.244 217 V C 2.346 178.667 176.094 0.378 0.000 1.041 217 V CA 2.255 64.767 62.300 0.353 0.000 1.025 217 V CB -0.902 31.003 31.823 0.137 0.000 0.656 217 V HN 0.535 nan 8.190 nan 0.000 0.451 218 G N -0.527 108.436 108.800 0.272 0.000 2.421 218 G HA2 -0.325 3.636 3.960 0.002 0.000 0.216 218 G HA3 -0.325 3.636 3.960 0.002 0.000 0.216 218 G C 1.583 176.638 174.900 0.259 0.000 1.171 218 G CA 1.095 46.330 45.100 0.225 0.000 0.775 218 G HN 0.458 nan 8.290 nan 0.000 0.543 219 F N 2.450 122.487 119.950 0.145 0.000 2.095 219 F HA -0.013 4.515 4.527 0.002 0.000 0.298 219 F C 2.567 178.408 175.800 0.069 0.000 1.104 219 F CA 1.816 59.878 58.000 0.104 0.000 1.232 219 F CB -0.530 38.549 39.000 0.131 0.000 0.987 219 F HN 0.113 nan 8.300 nan 0.000 0.475 220 G N 0.591 109.661 108.800 0.450 0.000 2.418 220 G HA2 -0.212 3.749 3.960 0.002 0.000 0.217 220 G HA3 -0.212 3.749 3.960 0.002 0.000 0.217 220 G C 1.800 176.684 174.900 -0.028 0.000 1.158 220 G CA 1.013 46.177 45.100 0.107 0.000 0.771 220 G HN 0.445 nan 8.290 nan 0.000 0.545 221 L N 0.082 121.473 121.223 0.280 0.000 2.042 221 L HA -0.064 4.277 4.340 0.002 0.000 0.210 221 L C 2.864 179.772 176.870 0.062 0.000 1.076 221 L CA 0.822 55.821 54.840 0.265 0.000 0.749 221 L CB -0.334 41.884 42.059 0.265 0.000 0.893 221 L HN 0.216 nan 8.230 nan 0.000 0.432 222 I N -0.765 119.791 120.570 -0.024 0.000 2.179 222 I HA -0.307 3.865 4.170 0.002 0.000 0.242 222 I C 2.476 178.476 176.117 -0.196 0.000 1.088 222 I CA 1.064 62.296 61.300 -0.114 0.000 1.357 222 I CB -0.221 37.672 38.000 -0.178 0.000 1.051 222 I HN 0.222 nan 8.210 nan 0.000 0.409 223 L N 0.885 121.927 121.223 -0.302 0.000 2.005 223 L HA -0.143 4.198 4.340 0.002 0.000 0.207 223 L C 2.195 178.861 176.870 -0.341 0.000 1.072 223 L CA 1.871 56.490 54.840 -0.367 0.000 0.744 223 L CB -0.461 41.353 42.059 -0.410 0.000 0.895 223 L HN 0.121 nan 8.230 nan 0.000 0.433 224 L N -0.899 120.119 121.223 -0.342 0.000 2.465 224 L HA -0.069 4.272 4.340 0.002 0.000 0.224 224 L C 2.205 179.012 176.870 -0.104 0.000 1.145 224 L CA 0.552 55.164 54.840 -0.380 0.000 0.834 224 L CB -0.421 41.308 42.059 -0.550 0.000 0.944 224 L HN 0.247 nan 8.230 nan 0.000 0.451 225 R N -1.030 119.445 120.500 -0.042 0.000 2.334 225 R HA 0.104 4.445 4.340 0.002 0.000 0.216 225 R C 0.899 177.208 176.300 0.014 0.000 0.905 225 R CA -0.144 55.980 56.100 0.040 0.000 1.064 225 R CB 0.515 30.850 30.300 0.058 0.000 1.046 225 R HN 0.068 nan 8.270 nan 0.000 0.508 226 S N -0.216 115.457 115.700 -0.045 0.000 2.610 226 S HA 0.320 4.791 4.470 0.002 0.000 0.273 226 S C 1.209 175.827 174.600 0.030 0.000 1.274 226 S CA -0.278 57.893 58.200 -0.048 0.000 1.023 226 S CB 1.455 64.576 63.200 -0.133 0.000 0.962 226 S HN 0.395 nan 8.310 nan 0.000 0.523 227 R N 1.983 122.507 120.500 0.039 0.000 2.299 227 R HA 0.411 4.752 4.340 0.002 0.000 0.197 227 R C 2.156 178.529 176.300 0.123 0.000 0.971 227 R CA 1.294 57.465 56.100 0.118 0.000 1.030 227 R CB -1.560 28.753 30.300 0.023 0.000 0.932 227 R HN 0.909 nan 8.270 nan 0.000 0.477 228 A N 1.669 124.481 122.820 -0.014 0.000 2.070 228 A HA -0.002 4.319 4.320 0.002 0.000 0.220 228 A C 2.188 179.672 177.584 -0.167 0.000 1.159 228 A CA 1.332 53.319 52.037 -0.084 0.000 0.656 228 A CB -0.555 18.356 19.000 -0.148 0.000 0.800 228 A HN 0.814 nan 8.150 nan 0.000 0.453 229 I N -4.780 115.628 120.570 -0.270 0.000 3.291 229 I HA 0.183 4.354 4.170 0.002 0.000 0.279 229 I C -0.090 175.877 176.117 -0.249 0.000 1.294 229 I CA 0.064 61.067 61.300 -0.496 0.000 1.428 229 I CB -0.209 37.377 38.000 -0.691 0.000 1.070 229 I HN 0.050 nan 8.210 nan 0.000 0.478 230 F N 1.113 121.060 119.950 -0.005 0.000 2.458 230 F HA 0.600 5.128 4.527 0.002 0.000 0.330 230 F C 1.510 177.328 175.800 0.031 0.000 1.082 230 F CA -0.694 57.331 58.000 0.042 0.000 0.995 230 F CB 1.616 40.632 39.000 0.027 0.000 1.170 230 F HN -0.206 nan 8.300 nan 0.000 0.478 231 G N 0.181 109.110 108.800 0.215 0.000 2.920 231 G HA2 0.378 4.339 3.960 0.002 0.000 0.208 231 G HA3 0.378 4.339 3.960 0.002 0.000 0.208 231 G C 0.452 175.413 174.900 0.102 0.000 1.159 231 G CA 0.744 45.919 45.100 0.124 0.000 0.784 231 G HN 1.061 nan 8.290 nan 0.000 0.535 232 E N 0.000 120.277 120.200 0.128 0.000 2.725 232 E HA 0.000 4.351 4.350 0.002 0.000 0.291 232 E CA 0.000 56.438 56.400 0.064 0.000 0.976 232 E CB 0.000 29.723 29.700 0.038 0.000 0.812 232 E HN 0.000 nan 8.360 nan 0.000 0.440