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 1qhj_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 4.454 3.960 0.002 0.000 0.289 6 G HA3 0.492 4.454 3.960 0.002 0.000 0.289 6 G C 0.427 175.423 174.900 0.161 0.000 0.771 6 G CA -0.037 45.160 45.100 0.161 0.000 1.908 6 G HN 0.473 nan 8.290 nan 0.000 0.539 7 R N 1.200 121.814 120.500 0.191 0.000 5.266 7 R HA 0.108 4.449 4.340 0.002 0.000 0.074 7 R C -1.128 175.343 176.300 0.284 0.000 0.697 7 R CA 0.251 56.473 56.100 0.203 0.000 1.217 7 R CB -0.819 29.556 30.300 0.125 0.000 1.389 7 R HN 0.207 nan 8.270 nan 0.000 0.392 8 P HA -0.151 nan 4.420 nan 0.000 0.216 8 P C 0.867 178.171 177.300 0.006 0.000 1.153 8 P CA 1.468 64.642 63.100 0.123 0.000 0.858 8 P CB -0.087 31.676 31.700 0.104 0.000 0.789 9 E N 0.133 120.394 120.200 0.101 0.000 2.516 9 E HA -0.161 4.191 4.350 0.002 0.000 0.199 9 E C 1.716 178.293 176.600 -0.038 0.000 1.069 9 E CA 0.414 56.865 56.400 0.084 0.000 0.876 9 E CB -1.299 28.546 29.700 0.242 0.000 0.843 9 E HN 0.563 nan 8.360 nan 0.000 0.530 10 W N 1.055 122.321 121.300 -0.057 0.000 2.342 10 W HA -0.218 4.443 4.660 0.002 0.000 0.297 10 W C 1.506 177.941 176.519 -0.140 0.000 1.213 10 W CA 0.593 57.900 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 1.046 120.663 120.570 -1.589 0.000 2.286 11 I HA -0.169 4.002 4.170 0.002 0.000 0.248 11 I C 2.159 177.789 176.117 -0.813 0.000 1.115 11 I CA 1.355 61.616 61.300 -1.731 0.000 1.392 11 I CB -0.901 35.915 38.000 -1.972 0.000 1.065 11 I HN 0.067 nan 8.210 nan 0.000 0.418 12 W N -0.952 120.184 121.300 -0.272 0.000 2.436 12 W HA -0.106 4.555 4.660 0.002 0.000 0.284 12 W C 2.147 178.666 176.519 -0.001 0.000 1.225 12 W CA -0.361 56.918 57.345 -0.110 0.000 1.271 12 W CB -0.400 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 0.611 121.952 121.223 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 1.955 56.945 54.840 0.250 0.000 0.760 13 L CB -1.634 40.503 42.059 0.130 0.000 0.910 13 L HN 0.003 nan 8.230 nan 0.000 0.437 14 A N -1.134 121.777 122.820 0.151 0.000 1.898 14 A HA -0.137 4.184 4.320 0.002 0.000 0.216 14 A C 2.349 179.987 177.584 0.091 0.000 1.181 14 A CA 1.299 53.435 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 0.345 nan 8.150 nan 0.000 0.442 15 L N -0.684 120.562 121.223 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 1.103 55.963 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 -1.257 107.496 108.800 -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 1.768 116.275 114.554 -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 1.796 63.962 62.100 0.111 0.000 1.153 17 T CB -0.473 68.472 68.868 0.129 0.000 0.863 17 T HN 0.381 nan 8.240 nan 0.000 0.428 18 A N 1.125 124.017 122.820 0.121 0.000 1.877 18 A HA 0.001 4.322 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 1.281 53.377 52.037 0.097 0.000 0.620 18 A CB -0.874 18.166 19.000 0.066 0.000 0.822 18 A HN 0.483 nan 8.150 nan 0.000 0.443 19 L N -1.148 120.072 121.223 -0.004 0.000 2.093 19 L HA -0.182 4.159 4.340 0.002 0.000 0.208 19 L C 2.776 179.628 176.870 -0.031 0.000 1.085 19 L CA 0.929 55.748 54.840 -0.033 0.000 0.755 19 L CB -0.471 41.556 42.059 -0.052 0.000 0.904 19 L HN 0.333 nan 8.230 nan 0.000 0.435 20 M N -0.432 119.167 119.600 -0.002 0.000 2.175 20 M HA -0.057 4.424 4.480 0.002 0.000 0.264 20 M C 2.392 178.722 176.300 0.051 0.000 1.063 20 M CA 1.702 57.039 55.300 0.062 0.000 1.119 20 M CB -1.698 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 0.203 109.035 108.800 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 0.422 45.369 45.100 -0.255 0.000 0.771 21 G HN 0.391 nan 8.290 nan 0.000 0.545 22 L N 0.745 121.905 121.223 -0.104 0.000 2.056 22 L HA 0.029 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 1.003 55.786 54.840 -0.095 0.000 0.749 22 L CB -0.689 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 -0.692 108.000 108.800 -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 1.285 46.152 45.100 -0.388 0.000 0.771 23 G HN 0.276 nan 8.290 nan 0.000 0.545 24 T N 1.473 115.915 114.554 -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 1.046 63.119 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 -0.441 120.736 121.223 -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 1.521 56.341 54.840 -0.033 0.000 0.747 25 L CB -0.625 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 59.469 58.100 -0.063 0.000 1.149 26 Y CB -0.390 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 -0.251 119.693 119.950 -0.010 0.000 2.171 27 F HA -0.192 4.336 4.527 0.001 0.000 0.300 27 F C 2.361 178.168 175.800 0.013 0.000 1.090 27 F CA 0.903 58.903 58.000 -0.000 0.000 1.293 27 F CB -1.396 37.684 39.000 0.134 0.000 1.013 27 F HN 0.100 nan 8.300 nan 0.000 0.486 28 L N -0.729 120.600 121.223 0.178 0.000 1.989 28 L HA -0.233 4.108 4.340 0.002 0.000 0.211 28 L C 2.449 179.315 176.870 -0.006 0.000 1.071 28 L CA 1.071 55.959 54.840 0.079 0.000 0.749 28 L CB -0.830 41.256 42.059 0.044 0.000 0.890 28 L HN -0.061 nan 8.230 nan 0.000 0.431 29 V N -0.178 119.715 119.914 -0.035 0.000 2.295 29 V HA -0.314 3.807 4.120 0.002 0.000 0.246 29 V C 2.497 178.521 176.094 -0.117 0.000 1.049 29 V CA 1.892 64.154 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 0.334 120.622 120.400 -0.188 0.000 2.103 30 K HA -0.163 4.158 4.320 0.002 0.000 0.207 30 K C 2.019 178.466 176.600 -0.256 0.000 1.048 30 K CA 1.583 57.759 56.287 -0.184 0.000 0.930 30 K CB -0.521 31.836 32.500 -0.238 0.000 0.716 30 K HN 0.530 nan 8.250 nan 0.000 0.444 31 G N 0.493 109.070 108.800 -0.372 0.000 2.598 31 G HA2 -0.167 3.795 3.960 0.002 0.000 0.215 31 G HA3 -0.167 3.795 3.960 0.002 0.000 0.215 31 G C 1.281 175.908 174.900 -0.457 0.000 1.131 31 G CA 0.223 44.801 45.100 -0.869 0.000 0.785 31 G HN 0.221 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 0.632 109.352 108.800 -0.133 0.000 3.374 33 G HA2 0.358 4.319 3.960 0.002 0.000 0.252 33 G HA3 0.358 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 0.939 116.666 115.700 0.045 0.000 2.628 35 S HA 0.134 4.605 4.470 0.002 0.000 0.246 35 S C 0.273 174.904 174.600 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 3.848 124.308 120.400 0.099 0.000 2.450 36 D HA 0.267 4.908 4.640 0.002 0.000 0.247 36 D C -1.472 174.846 176.300 0.030 0.000 1.162 36 D CA -1.423 52.635 54.000 0.096 0.000 0.879 36 D CB 1.076 41.993 40.800 0.196 0.000 1.163 36 D HN -0.007 nan 8.370 nan 0.000 0.472 37 P HA -0.194 nan 4.420 nan 0.000 0.214 37 P C 0.789 178.076 177.300 -0.022 0.000 1.172 37 P CA 1.211 64.310 63.100 -0.001 0.000 0.925 37 P CB 0.158 31.858 31.700 0.001 0.000 0.793 38 D N -1.126 119.264 120.400 -0.018 0.000 2.123 38 D HA -0.140 4.501 4.640 0.002 0.000 0.196 38 D C 1.946 178.250 176.300 0.008 0.000 0.992 38 D CA 1.622 55.604 54.000 -0.030 0.000 0.833 38 D CB -0.524 40.294 40.800 0.030 0.000 0.954 38 D HN 0.077 nan 8.370 nan 0.000 0.455 39 A N 1.361 124.144 122.820 -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 1.338 53.284 52.037 -0.152 0.000 0.628 39 A CB -0.337 18.286 19.000 -0.629 0.000 0.814 39 A HN 0.144 nan 8.150 nan 0.000 0.444 40 K N -0.107 120.318 120.400 0.042 0.000 2.009 40 K HA -0.191 4.130 4.320 0.002 0.000 0.210 40 K C 2.114 178.749 176.600 0.059 0.000 1.049 40 K CA 1.851 58.175 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 1.781 57.977 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 -0.294 119.620 119.950 -0.060 0.000 2.134 42 F HA -0.196 4.332 4.527 0.002 0.000 0.299 42 F C 2.185 177.890 175.800 -0.159 0.000 1.097 42 F CA 1.260 59.184 58.000 -0.126 0.000 1.264 42 F CB -0.662 38.202 39.000 -0.227 0.000 1.001 42 F HN 0.044 nan 8.300 nan 0.000 0.479 43 Y N -0.348 119.992 120.300 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 1.120 59.219 58.100 -0.002 0.000 1.163 43 Y CB -1.003 37.447 38.460 -0.017 0.000 0.988 43 Y HN 0.009 nan 8.280 nan 0.000 0.518 44 A N 0.216 123.133 122.820 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 1.948 54.043 52.037 0.098 0.000 0.620 44 A CB -1.078 17.952 19.000 0.049 0.000 0.822 44 A HN 0.457 nan 8.150 nan 0.000 0.443 45 I N -0.503 120.100 120.570 0.055 0.000 2.142 45 I HA -0.228 3.943 4.170 0.002 0.000 0.240 45 I C 2.550 178.722 176.117 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 -0.267 114.327 114.554 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 1.788 63.904 62.100 0.026 0.000 1.135 46 T CB -0.302 68.455 68.868 -0.185 0.000 0.869 46 T HN 0.370 nan 8.240 nan 0.000 0.466 47 T N 1.910 116.561 114.554 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 0.281 62.567 62.100 0.310 0.000 1.139 47 T CB -0.259 68.774 68.868 0.274 0.000 0.883 47 T HN 0.111 nan 8.240 nan 0.000 0.468 48 L N 1.504 122.830 121.223 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 1.253 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 1.460 121.483 119.914 0.182 0.000 2.233 49 V HA -0.193 3.928 4.120 0.002 0.000 0.247 49 V C -0.276 175.950 176.094 0.220 0.000 1.050 49 V CA 2.504 64.917 62.300 0.189 0.000 1.010 49 V CB -1.889 30.035 31.823 0.168 0.000 0.637 49 V HN 0.425 nan 8.190 nan 0.000 0.444 50 P HA -0.043 nan 4.420 nan 0.000 0.225 50 P C 1.467 178.910 177.300 0.238 0.000 1.156 50 P CA 1.725 64.969 63.100 0.241 0.000 0.787 50 P CB 0.078 31.918 31.700 0.234 0.000 0.802 51 A N 0.545 123.494 122.820 0.215 0.000 1.873 51 A HA -0.127 4.194 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 1.238 53.401 52.037 0.210 0.000 0.616 51 A CB -1.481 17.609 19.000 0.150 0.000 0.823 51 A HN 0.094 nan 8.150 nan 0.000 0.442 52 I N -0.298 120.393 120.570 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 62.436 61.300 0.168 0.000 1.368 52 I CB -0.393 37.700 38.000 0.155 0.000 1.058 52 I HN 0.358 nan 8.210 nan 0.000 0.410 53 A N 0.864 123.823 122.820 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 1.734 53.939 52.037 0.280 0.000 0.627 53 A CB -1.073 18.120 19.000 0.320 0.000 0.818 53 A HN 0.503 nan 8.150 nan 0.000 0.445 54 F N 2.165 122.210 119.950 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 2.668 60.743 58.000 0.126 0.000 1.232 54 F CB -0.913 38.132 39.000 0.074 0.000 0.987 54 F HN 0.337 nan 8.300 nan 0.000 0.475 55 T N -1.528 112.943 114.554 -0.138 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 63.479 62.100 -0.268 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 4.648 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 56.219 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 0.428 120.611 120.300 -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 1.263 59.260 58.100 -0.171 0.000 1.181 57 Y CB -0.396 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 -0.251 120.873 121.223 -0.165 0.000 2.093 58 L HA -0.178 4.163 4.340 0.002 0.000 0.208 58 L C 2.556 179.349 176.870 -0.128 0.000 1.085 58 L CA 2.114 56.831 54.840 -0.204 0.000 0.755 58 L CB -1.067 40.726 42.059 -0.444 0.000 0.904 58 L HN 0.266 nan 8.230 nan 0.000 0.435 59 S N -0.982 114.628 115.700 -0.151 0.000 2.382 59 S HA -0.255 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 1.653 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 0.350 119.876 119.600 -0.123 0.000 2.156 60 M HA 0.073 4.554 4.480 0.002 0.000 0.264 60 M C 2.316 178.647 176.300 0.051 0.000 1.067 60 M CA 1.193 56.457 55.300 -0.061 0.000 1.131 60 M CB -0.570 31.823 32.600 -0.345 0.000 1.368 60 M HN 0.405 nan 8.290 nan 0.000 0.416 61 L N 0.968 122.202 121.223 0.018 0.000 2.042 61 L HA -0.150 4.191 4.340 0.002 0.000 0.210 61 L C 1.881 178.804 176.870 0.089 0.000 1.076 61 L CA 1.860 56.752 54.840 0.088 0.000 0.749 61 L CB -0.453 41.663 42.059 0.094 0.000 0.893 61 L HN 0.271 nan 8.230 nan 0.000 0.432 62 L N -0.934 120.324 121.223 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 -0.691 108.175 108.800 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 0.688 175.640 174.900 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 1.385 121.689 120.300 0.008 0.000 2.200 64 Y HA 0.220 4.772 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 2.429 60.552 58.100 0.038 0.000 1.163 64 Y CB -0.226 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 0.140 108.837 108.800 -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 -0.506 173.938 174.900 -0.761 0.000 1.200 65 G CA -0.088 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 0.032 121.083 121.223 -0.286 0.000 2.334 66 L HA 0.844 5.185 4.340 0.002 0.000 0.276 66 L C -0.393 176.467 176.870 -0.017 0.000 1.014 66 L CA -0.351 54.314 54.840 -0.292 0.000 0.815 66 L CB 2.568 44.368 42.059 -0.431 0.000 1.268 66 L HN -0.066 nan 8.230 nan 0.000 0.428 67 T N 4.272 118.840 114.554 0.024 0.000 2.843 67 T HA 0.602 4.953 4.350 0.002 0.000 0.302 67 T C -1.242 173.448 174.700 -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 69.972 68.868 0.155 0.000 1.254 67 T HN 0.499 nan 8.240 nan 0.000 0.504 68 M N 3.351 122.935 119.600 -0.026 0.000 2.180 68 M HA 0.504 4.985 4.480 0.002 0.000 0.350 68 M C -0.882 175.408 176.300 -0.016 0.000 1.125 68 M CA -0.761 54.515 55.300 -0.041 0.000 1.031 68 M CB 1.058 33.624 32.600 -0.057 0.000 1.623 68 M HN 0.327 nan 8.290 nan 0.000 0.451 69 V N 6.413 126.329 119.914 0.003 0.000 2.409 69 V HA 0.470 4.591 4.120 0.002 0.000 0.291 69 V C -2.147 173.958 176.094 0.019 0.000 1.020 69 V CA -1.481 60.864 62.300 0.075 0.000 0.848 69 V CB 1.995 33.953 31.823 0.226 0.000 0.990 69 V HN 0.617 nan 8.190 nan 0.000 0.430 70 P HA 0.522 nan 4.420 nan 0.000 0.287 70 P C -1.166 176.224 177.300 0.151 0.000 1.281 70 P CA -0.041 63.053 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 -1.339 118.619 119.950 0.012 0.000 2.740 71 F HA 0.513 5.041 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 -0.285 57.737 58.000 0.037 0.000 0.977 71 F CB 0.060 39.115 39.000 0.091 0.000 1.265 71 F HN 0.560 nan 8.300 nan 0.000 0.443 72 G N 0.598 109.555 108.800 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 1.433 176.292 174.900 -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 3.788 3.960 0.002 0.000 0.257 73 G HA3 -0.174 3.788 3.960 0.002 0.000 0.257 73 G C 0.069 174.909 174.900 -0.100 0.000 0.997 73 G CA 1.414 46.480 45.100 -0.056 0.000 0.708 73 G HN 1.148 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 0.574 4.925 4.350 0.002 0.000 0.269 74 E C -0.625 175.813 176.600 -0.270 0.000 0.937 74 E CA -1.069 55.204 56.400 -0.212 0.000 0.793 74 E CB 1.082 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 1.605 121.275 119.800 -0.215 0.000 2.430 75 Q HA 0.265 4.607 4.340 0.002 0.000 0.245 75 Q C -1.656 174.203 176.000 -0.235 0.000 1.021 75 Q CA -0.254 55.433 55.803 -0.193 0.000 0.867 75 Q CB 0.341 29.008 28.738 -0.118 0.000 1.210 75 Q HN 0.299 nan 8.270 nan 0.000 0.487 76 N N 5.117 123.620 118.700 -0.328 0.000 2.419 76 N HA 0.401 5.142 4.740 0.002 0.000 0.277 76 N C -2.614 172.824 175.510 -0.120 0.000 1.006 76 N CA -1.608 51.272 53.050 -0.283 0.000 0.923 76 N CB 1.259 39.421 38.487 -0.542 0.000 1.140 76 N HN 0.355 nan 8.380 nan 0.000 0.488 77 P HA 0.153 nan 4.420 nan 0.000 0.276 77 P C -0.835 176.417 177.300 -0.080 0.000 1.253 77 P CA 0.101 63.132 63.100 -0.115 0.000 0.766 77 P CB 0.756 32.379 31.700 -0.129 0.000 0.845 78 I N 4.819 125.338 120.570 -0.084 0.000 2.439 78 I HA 0.201 4.372 4.170 0.002 0.000 0.285 78 I C -0.196 175.906 176.117 -0.024 0.000 1.021 78 I CA -1.095 60.223 61.300 0.030 0.000 1.091 78 I CB 1.186 39.272 38.000 0.144 0.000 1.242 78 I HN 0.288 nan 8.210 nan 0.000 0.439 79 Y N 6.035 126.371 120.300 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 -0.228 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 0.966 122.341 121.300 0.126 0.000 2.584 80 W HA 0.055 4.715 4.660 0.001 0.000 0.264 80 W C 1.140 177.722 176.519 0.104 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 2.160 124.533 122.820 -0.746 0.000 2.024 81 A HA -0.198 4.123 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 1.659 53.257 52.037 -0.732 0.000 0.643 81 A CB -0.779 17.721 19.000 -0.833 0.000 0.806 81 A HN 0.346 nan 8.150 nan 0.000 0.451 82 R N -1.592 118.492 120.500 -0.693 0.000 2.091 82 R HA -0.203 4.138 4.340 0.002 0.000 0.238 82 R C 1.921 177.348 176.300 -1.456 0.000 1.136 82 R CA 1.994 57.302 56.100 -1.319 0.000 0.959 82 R CB -0.592 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 0.306 120.229 120.300 -0.629 0.000 2.293 83 Y HA -0.107 4.444 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 0.880 58.813 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 -0.009 122.857 122.820 0.077 0.000 1.930 84 A HA -0.213 4.108 4.320 0.002 0.000 0.217 84 A C 2.036 179.705 177.584 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 18.447 19.000 0.290 0.000 0.815 84 A HN 0.449 nan 8.150 nan 0.000 0.443 85 D N -0.806 119.569 120.400 -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 1.482 55.490 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 0.835 122.067 121.300 -0.114 0.000 2.331 86 W HA -0.119 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 0.160 57.386 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 -0.483 120.753 121.223 0.022 0.000 2.081 87 L HA -0.219 4.122 4.340 0.002 0.000 0.212 87 L C 2.018 178.664 176.870 -0.373 0.000 1.080 87 L CA 2.065 56.760 54.840 -0.242 0.000 0.754 87 L CB -0.937 40.840 42.059 -0.470 0.000 0.893 87 L HN -0.169 nan 8.230 nan 0.000 0.433 88 F N -1.430 118.571 119.950 0.086 0.000 2.437 88 F HA 0.064 4.593 4.527 0.003 0.000 0.288 88 F C 2.514 178.357 175.800 0.072 0.000 1.085 88 F CA 1.019 59.063 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 0.141 nan 8.300 nan 0.000 0.556 89 T N -2.822 111.876 114.554 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 63.729 62.100 0.159 0.000 1.139 89 T CB -1.085 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 0.553 115.102 114.554 -0.009 0.000 2.821 90 T HA 0.043 4.394 4.350 0.002 0.000 0.267 90 T C -0.168 174.619 174.700 0.145 0.000 1.046 90 T CA 0.817 62.883 62.100 -0.057 0.000 1.139 90 T CB -1.510 67.136 68.868 -0.370 0.000 0.871 90 T HN 0.369 nan 8.240 nan 0.000 0.454 91 P HA 0.113 nan 4.420 nan 0.000 0.222 91 P C 1.749 179.120 177.300 0.119 0.000 1.153 91 P CA 0.581 63.752 63.100 0.120 0.000 0.798 91 P CB -0.193 31.560 31.700 0.088 0.000 0.796 92 L N -0.892 120.402 121.223 0.118 0.000 2.056 92 L HA -0.119 4.222 4.340 0.002 0.000 0.207 92 L C 2.797 179.721 176.870 0.090 0.000 1.078 92 L CA 1.172 56.076 54.840 0.107 0.000 0.749 92 L CB -0.848 41.281 42.059 0.117 0.000 0.901 92 L HN -0.097 nan 8.230 nan 0.000 0.433 93 L N -1.074 120.186 121.223 0.061 0.000 2.093 93 L HA -0.230 4.111 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 0.660 55.471 54.840 -0.049 0.000 0.755 93 L CB -0.332 41.651 42.059 -0.126 0.000 0.904 93 L HN 0.226 nan 8.230 nan 0.000 0.435 94 L N -0.772 120.510 121.223 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 1.415 56.301 54.840 0.077 0.000 0.763 94 L CB -0.771 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 -0.808 120.494 121.223 0.132 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 1.610 56.519 54.840 0.116 0.000 0.755 95 L CB -0.715 41.387 42.059 0.072 0.000 0.904 95 L HN 0.232 nan 8.230 nan 0.000 0.435 96 D N -0.578 119.943 120.400 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 -0.161 4.181 4.340 0.002 0.000 0.208 97 L C 2.586 179.676 176.870 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 -0.097 122.951 122.820 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 1.497 53.636 52.037 0.171 0.000 0.623 98 A CB -0.603 18.581 19.000 0.307 0.000 0.818 98 A HN 0.264 nan 8.150 nan 0.000 0.443 99 L N -1.070 120.159 121.223 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 1.316 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 -0.427 120.933 121.223 0.229 0.000 2.012 100 L HA -0.148 4.193 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 1.989 56.937 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 -3.376 116.309 119.914 -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 62.484 62.300 -0.581 0.000 1.153 101 V CB -1.046 30.106 31.823 -1.118 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 4.466 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 54.705 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 1.344 123.949 122.820 -0.358 0.000 2.466 103 A HA 0.358 4.679 4.320 0.002 0.000 0.238 103 A C 0.774 178.284 177.584 -0.123 0.000 1.074 103 A CA 0.320 52.166 52.037 -0.318 0.000 0.774 103 A CB 0.333 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 1.351 121.712 120.400 -0.064 0.000 2.344 104 D HA 0.052 4.693 4.640 0.002 0.000 0.244 104 D C 0.546 176.855 176.300 0.016 0.000 1.134 104 D CA -0.316 53.671 54.000 -0.022 0.000 0.930 104 D CB 0.659 41.454 40.800 -0.009 0.000 1.175 104 D HN 0.659 nan 8.370 nan 0.000 0.437 105 Q N 0.861 120.669 119.800 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 1.915 57.735 55.803 0.028 0.000 0.858 105 Q CB -0.469 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 0.333 109.163 108.800 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 1.223 115.845 114.554 0.113 0.000 2.821 107 T HA 0.015 4.366 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 0.843 63.039 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 2.383 178.559 176.117 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 37.679 38.000 0.099 0.000 1.051 108 I HN 0.184 nan 8.210 nan 0.000 0.409 109 L N 0.800 122.075 121.223 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 41.792 42.059 0.057 0.000 0.896 109 L HN 0.220 nan 8.230 nan 0.000 0.432 110 A N -0.050 122.839 122.820 0.115 0.000 1.902 110 A HA -0.197 4.125 4.320 0.002 0.000 0.217 110 A C 2.178 179.888 177.584 0.210 0.000 1.181 110 A CA 1.856 53.995 52.037 0.170 0.000 0.623 110 A CB -0.826 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 -0.687 120.626 121.223 0.150 0.000 2.027 111 L HA -0.150 4.192 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 1.125 56.025 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 0.087 120.051 119.914 0.085 0.000 2.407 112 V HA -0.208 3.913 4.120 0.002 0.000 0.248 112 V C 2.571 178.698 176.094 0.055 0.000 1.055 112 V CA 1.979 64.322 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 -0.461 108.370 108.800 0.052 0.000 2.404 113 G HA2 -0.171 3.790 3.960 0.002 0.000 0.215 113 G HA3 -0.171 3.790 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 0.946 46.060 45.100 0.023 0.000 0.780 113 G HN 0.596 nan 8.290 nan 0.000 0.537 114 A N 0.593 123.439 122.820 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 2.026 54.089 52.037 0.043 0.000 0.628 114 A CB -0.477 18.641 19.000 0.197 0.000 0.814 114 A HN 0.364 nan 8.150 nan 0.000 0.444 115 D N -0.280 120.169 120.400 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 0.017 0.000 0.982 115 D CA 1.535 55.578 54.000 0.072 0.000 0.828 115 D CB -0.350 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 1.082 109.885 108.800 0.004 0.000 2.440 116 G HA2 -0.214 3.748 3.960 0.002 0.000 0.218 116 G HA3 -0.214 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 1.159 62.449 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 0.817 120.410 119.600 -0.012 0.000 2.080 118 M HA -0.246 4.235 4.480 0.002 0.000 0.260 118 M C 2.202 178.491 176.300 -0.018 0.000 1.068 118 M CA 2.060 57.342 55.300 -0.030 0.000 1.109 118 M CB 0.037 32.619 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 62.847 61.300 0.099 0.000 1.397 119 I CB -2.355 35.701 38.000 0.092 0.000 1.072 119 I HN 0.421 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 -1.196 113.313 114.554 -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 63.526 62.100 -0.056 0.000 1.132 121 T CB -0.400 68.565 68.868 0.161 0.000 0.878 121 T HN 0.247 nan 8.240 nan 0.000 0.479 122 G N 1.493 110.252 108.800 -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 2.883 179.464 176.870 -0.482 0.000 1.078 123 L CA 1.393 55.769 54.840 -0.773 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 2.616 178.386 176.094 -0.541 0.000 1.055 124 V CA 1.845 63.759 62.300 -0.644 0.000 1.038 124 V CB -1.644 29.475 31.823 -1.173 0.000 0.651 124 V HN 0.640 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 0.935 46.089 45.100 0.089 0.000 0.771 125 G HN 0.617 nan 8.290 nan 0.000 0.545 126 A N 0.146 123.098 122.820 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 53.077 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 -0.462 120.725 121.223 -0.060 0.000 2.728 127 L HA 0.113 4.454 4.340 0.002 0.000 0.238 127 L C 0.073 176.930 176.870 -0.022 0.000 1.143 127 L CA -0.300 54.516 54.840 -0.041 0.000 0.937 127 L CB 0.113 42.105 42.059 -0.112 0.000 1.225 127 L HN 0.052 nan 8.230 nan 0.000 0.507 128 T N 0.475 115.010 114.554 -0.032 0.000 2.870 128 T HA 0.070 4.422 4.350 0.002 0.000 0.300 128 T C 1.179 175.920 174.700 0.068 0.000 0.989 128 T CA 0.058 62.177 62.100 0.032 0.000 1.139 128 T CB 1.254 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 1.540 122.013 120.400 0.121 0.000 2.418 129 K HA 0.123 4.444 4.320 0.002 0.000 0.195 129 K C 0.185 176.879 176.600 0.156 0.000 1.035 129 K CA 0.273 56.661 56.287 0.169 0.000 1.003 129 K CB 0.470 33.046 32.500 0.126 0.000 0.793 129 K HN 0.301 nan 8.250 nan 0.000 0.494 130 V N 2.326 122.292 119.914 0.086 0.000 2.318 130 V HA -0.001 4.120 4.120 0.002 0.000 0.271 130 V C 0.628 176.711 176.094 -0.018 0.000 1.030 130 V CA -0.504 61.767 62.300 -0.048 0.000 0.844 130 V CB 0.433 32.007 31.823 -0.415 0.000 1.015 130 V HN 0.193 nan 8.190 nan 0.000 0.460 131 Y N 5.141 125.406 120.300 -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 2.734 60.803 58.100 -0.051 0.000 1.120 131 Y CB -0.254 38.272 38.460 0.110 0.000 0.955 131 Y HN 0.721 nan 8.280 nan 0.000 0.495 132 S N -0.903 114.852 115.700 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 1.502 59.797 58.200 0.158 0.000 1.002 132 S CB -1.216 62.072 63.200 0.146 0.000 0.829 132 S HN 0.523 nan 8.310 nan 0.000 0.467 133 Y N 2.433 122.766 120.300 0.055 0.000 2.293 133 Y HA 0.119 4.670 4.550 0.002 0.000 0.291 133 Y C 2.623 178.569 175.900 0.076 0.000 1.137 133 Y CA 0.305 58.435 58.100 0.050 0.000 1.202 133 Y CB -0.897 37.639 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 1.848 57.939 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 -0.311 119.735 119.950 0.159 0.000 2.456 135 F HA -0.054 4.474 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 0.408 58.509 58.000 0.169 0.000 1.435 135 F CB -0.328 38.658 39.000 -0.023 0.000 1.078 135 F HN -0.224 nan 8.300 nan 0.000 0.546 136 V N -1.311 118.707 119.914 0.174 0.000 2.358 136 V HA -0.276 3.845 4.120 0.002 0.000 0.246 136 V C 1.988 177.999 176.094 -0.139 0.000 1.047 136 V CA 1.562 63.822 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 -1.191 120.147 121.300 0.063 0.000 2.388 137 W HA -0.164 4.498 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 0.952 58.287 57.345 -0.016 0.000 1.271 137 W CB -0.512 28.927 29.460 -0.035 0.000 1.126 137 W HN 0.349 nan 8.180 nan 0.000 0.535 138 W N 1.232 122.516 121.300 -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 3.002 60.222 57.345 -0.210 0.000 1.264 138 W CB -0.631 28.751 29.460 -0.129 0.000 1.142 138 W HN -0.137 nan 8.180 nan 0.000 0.512 139 A N 0.397 123.357 122.820 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 2.036 54.096 52.037 0.037 0.000 0.620 139 A CB -1.042 18.064 19.000 0.178 0.000 0.822 139 A HN 0.397 nan 8.150 nan 0.000 0.443 140 I N -0.746 119.774 120.570 -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 1.536 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 1.916 116.201 114.554 -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 63.055 62.100 -0.458 0.000 1.139 142 T CB -0.633 67.729 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 0.138 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 1.802 53.795 52.037 -0.073 0.000 0.623 143 A CB -1.032 17.927 19.000 -0.069 0.000 0.818 143 A HN 0.505 nan 8.150 nan 0.000 0.443 144 A N -0.752 122.052 122.820 -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 53.845 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 -0.489 119.133 119.600 0.035 0.000 2.117 145 M HA -0.094 4.387 4.480 0.002 0.000 0.262 145 M C 1.872 178.233 176.300 0.101 0.000 1.065 145 M CA 1.594 56.942 55.300 0.079 0.000 1.114 145 M CB -0.282 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 1.356 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 0.372 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 59.684 58.100 0.096 0.000 1.148 147 Y CB -0.186 38.300 38.460 0.043 0.000 0.981 147 Y HN -0.005 nan 8.280 nan 0.000 0.507 148 I N -0.149 120.469 120.570 0.080 0.000 2.163 148 I HA -0.367 3.804 4.170 0.002 0.000 0.243 148 I C 2.345 178.363 176.117 -0.164 0.000 1.085 148 I CA 1.591 62.847 61.300 -0.074 0.000 1.347 148 I CB -0.543 37.469 38.000 0.020 0.000 1.044 148 I HN 0.269 nan 8.210 nan 0.000 0.408 149 L N -0.611 120.590 121.223 -0.036 0.000 2.131 149 L HA -0.254 4.087 4.340 0.002 0.000 0.210 149 L C 2.704 179.675 176.870 0.169 0.000 1.092 149 L CA 1.360 56.215 54.840 0.026 0.000 0.759 149 L CB -0.847 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 0.724 121.050 120.300 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 0.151 0.000 1.135 150 Y CB -0.528 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 0.234 119.933 119.914 -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 -1.544 119.398 121.223 -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 -0.501 0.000 0.798 152 L CB -0.705 40.984 42.059 -0.615 0.000 0.922 152 L HN 0.263 nan 8.230 nan 0.000 0.445 153 F N -3.237 116.567 119.950 -0.243 0.000 2.602 153 F HA 0.136 4.665 4.527 0.002 0.000 0.284 153 F C 1.506 176.916 175.800 -0.651 0.000 1.111 153 F CA 0.252 57.998 58.000 -0.423 0.000 1.405 153 F CB 0.010 38.675 39.000 -0.557 0.000 1.121 153 F HN -0.128 nan 8.300 nan 0.000 0.603 154 F N -1.343 118.510 119.950 -0.162 0.000 2.661 154 F HA 0.410 4.938 4.527 0.002 0.000 0.306 154 F C 1.682 177.354 175.800 -0.213 0.000 1.094 154 F CA 0.124 57.979 58.000 -0.241 0.000 1.254 154 F CB 0.479 39.182 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 0.508 175.587 174.900 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 0.439 120.325 119.950 -0.107 0.000 2.268 156 F HA 0.220 4.747 4.527 0.002 0.000 0.262 156 F C 2.537 178.274 175.800 -0.105 0.000 0.910 156 F CA 1.141 59.059 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 2.286 64.577 62.100 0.318 0.000 1.157 157 T CB -0.755 68.205 68.868 0.153 0.000 0.861 157 T HN 0.356 nan 8.240 nan 0.000 0.445 158 S N 1.213 116.932 115.700 0.033 0.000 2.400 158 S HA -0.138 4.333 4.470 0.002 0.000 0.232 158 S C 1.931 176.512 174.600 -0.033 0.000 1.025 158 S CA 1.410 59.612 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 1.290 121.639 120.400 -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 1.657 124.335 122.820 -0.236 0.000 1.978 160 A HA -0.207 4.114 4.320 0.002 0.000 0.220 160 A C 1.681 179.214 177.584 -0.085 0.000 1.170 160 A CA 1.719 53.622 52.037 -0.224 0.000 0.636 160 A CB -0.426 18.473 19.000 -0.168 0.000 0.810 160 A HN 0.476 nan 8.150 nan 0.000 0.448 161 E N -0.116 120.059 120.200 -0.042 0.000 2.204 161 E HA -0.063 4.288 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 1.049 57.437 56.400 -0.020 0.000 0.824 161 E CB -0.096 29.601 29.700 -0.004 0.000 0.756 161 E HN 0.536 nan 8.360 nan 0.000 0.477 162 S N -0.185 115.482 115.700 -0.054 0.000 2.603 162 S HA 0.060 4.531 4.470 0.002 0.000 0.220 162 S C 0.712 175.276 174.600 -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 0.797 120.355 119.600 -0.070 0.000 2.840 163 M HA 0.619 5.100 4.480 0.002 0.000 0.283 163 M C 0.206 176.478 176.300 -0.046 0.000 1.136 163 M CA -0.876 54.382 55.300 -0.069 0.000 0.857 163 M CB -0.238 32.300 32.600 -0.103 0.000 1.644 163 M HN 0.044 nan 8.290 nan 0.000 0.520 164 R N 1.716 122.193 120.500 -0.040 0.000 2.623 164 R HA 0.202 4.543 4.340 0.002 0.000 0.271 164 R C -1.519 174.767 176.300 -0.023 0.000 1.043 164 R CA -0.906 55.179 56.100 -0.025 0.000 1.083 164 R CB 0.265 30.554 30.300 -0.018 0.000 0.974 164 R HN 0.702 nan 8.270 nan 0.000 0.436 165 P HA -0.234 nan 4.420 nan 0.000 0.221 165 P C 0.555 177.847 177.300 -0.013 0.000 1.145 165 P CA 1.451 64.544 63.100 -0.013 0.000 0.795 165 P CB 0.147 31.840 31.700 -0.011 0.000 0.775 166 E N -0.021 120.170 120.200 -0.016 0.000 2.107 166 E HA -0.070 4.281 4.350 0.002 0.000 0.191 166 E C 1.881 178.465 176.600 -0.026 0.000 0.982 166 E CA 0.828 57.216 56.400 -0.019 0.000 0.809 166 E CB -1.045 28.646 29.700 -0.015 0.000 0.756 166 E HN 0.015 nan 8.360 nan 0.000 0.459 167 V N 1.816 121.714 119.914 -0.026 0.000 2.379 167 V HA -0.192 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 1.703 63.983 62.300 -0.033 0.000 1.036 167 V CB -0.622 31.169 31.823 -0.053 0.000 0.664 167 V HN 0.476 nan 8.190 nan 0.000 0.453 168 A N 1.018 123.845 122.820 0.011 0.000 1.883 168 A HA -0.235 4.087 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 2.537 54.611 52.037 0.061 0.000 0.624 168 A CB -0.838 18.177 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 4.347 4.470 0.002 0.000 0.227 169 S C 1.819 176.400 174.600 -0.031 0.000 1.026 169 S CA 1.826 60.021 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 1.660 116.195 114.554 -0.030 0.000 2.857 170 T HA 0.095 4.446 4.350 0.002 0.000 0.266 170 T C 1.270 175.932 174.700 -0.063 0.000 1.048 170 T CA 1.152 63.206 62.100 -0.076 0.000 1.139 170 T CB -0.491 68.313 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 0.057 4.584 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 1.192 59.119 58.000 -0.121 0.000 1.275 171 F CB -0.276 38.665 39.000 -0.098 0.000 1.008 171 F HN -0.065 nan 8.300 nan 0.000 0.480 172 K N -0.003 120.251 120.400 -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 1.185 120.973 119.914 -0.209 0.000 2.307 173 V HA -0.185 3.936 4.120 0.002 0.000 0.245 173 V C 2.023 177.986 176.094 -0.218 0.000 1.045 173 V CA 1.513 63.709 62.300 -0.174 0.000 1.024 173 V CB -0.180 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 2.040 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 0.893 121.104 120.500 -0.481 0.000 2.073 175 R HA -0.172 4.169 4.340 0.002 0.000 0.234 175 R C 1.902 177.969 176.300 -0.389 0.000 1.134 175 R CA 2.080 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 -0.346 118.199 118.700 -0.258 0.000 2.120 176 N HA -0.137 4.604 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 1.197 54.197 53.050 -0.083 0.000 0.852 176 N CB 0.037 38.493 38.487 -0.052 0.000 1.003 176 N HN 0.016 nan 8.380 nan 0.000 0.424 177 V N 1.071 120.960 119.914 -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 64.085 62.300 0.049 0.000 1.036 177 V CB -0.734 31.132 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 1.966 176.557 174.700 -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 68.305 68.868 -0.476 0.000 0.864 178 T HN 0.272 nan 8.240 nan 0.000 0.427 179 V N 1.331 121.160 119.914 -0.142 0.000 2.287 179 V HA -0.169 3.953 4.120 0.002 0.000 0.248 179 V C 2.667 178.833 176.094 0.120 0.000 1.053 179 V CA 1.456 63.759 62.300 0.006 0.000 1.027 179 V CB -0.794 31.110 31.823 0.135 0.000 0.646 179 V HN 0.311 nan 8.190 nan 0.000 0.447 180 V N -0.379 119.605 119.914 0.116 0.000 2.307 180 V HA -0.232 3.889 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 1.997 64.377 62.300 0.133 0.000 1.024 180 V CB -0.497 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 0.381 121.792 121.300 0.186 0.000 2.363 182 W HA -0.143 4.518 4.660 0.002 0.000 0.296 182 W C 2.876 179.510 176.519 0.193 0.000 1.212 182 W CA 1.078 58.507 57.345 0.139 0.000 1.260 182 W CB -1.048 28.382 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 1.966 176.708 174.600 0.236 0.000 1.007 183 S CA 1.154 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 0.077 123.038 122.820 0.236 0.000 2.016 184 A HA 0.040 4.361 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 0.742 52.860 52.037 0.136 0.000 0.662 184 A CB -0.673 18.346 19.000 0.030 0.000 0.812 184 A HN 0.491 nan 8.150 nan 0.000 0.450 185 Y N 0.851 121.233 120.300 0.137 0.000 2.128 185 Y HA -0.153 4.398 4.550 0.002 0.000 0.284 185 Y C -0.004 176.104 175.900 0.346 0.000 1.154 185 Y CA 2.266 60.499 58.100 0.222 0.000 1.149 185 Y CB -1.345 37.089 38.460 -0.044 0.000 0.976 185 Y HN 0.336 nan 8.280 nan 0.000 0.505 186 P HA -0.121 nan 4.420 nan 0.000 0.220 186 P C 1.642 179.383 177.300 0.736 0.000 1.148 186 P CA 1.601 65.021 63.100 0.533 0.000 0.803 186 P CB -0.015 31.801 31.700 0.193 0.000 0.782 187 V N 0.206 120.397 119.914 0.461 0.000 2.379 187 V HA -0.161 3.960 4.120 0.002 0.000 0.245 187 V C 2.845 179.095 176.094 0.260 0.000 1.044 187 V CA 1.517 64.021 62.300 0.341 0.000 1.036 187 V CB -1.191 30.752 31.823 0.201 0.000 0.664 187 V HN -0.061 nan 8.190 nan 0.000 0.453 188 V N -1.208 118.810 119.914 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 64.613 62.300 -0.027 0.000 1.036 188 V CB -0.704 30.834 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 -0.190 29.663 29.460 0.655 0.000 1.145 189 W HN 0.186 nan 8.180 nan 0.000 0.502 190 L N 1.296 122.906 121.223 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 2.287 57.296 54.840 0.283 0.000 0.752 190 L CB -0.891 41.156 42.059 -0.020 0.000 0.899 190 L HN 0.304 nan 8.230 nan 0.000 0.433 191 I N -4.035 116.609 120.570 0.124 0.000 3.427 191 I HA 0.318 4.489 4.170 0.002 0.000 0.288 191 I C 1.331 177.474 176.117 0.044 0.000 1.249 191 I CA 0.317 61.655 61.300 0.064 0.000 1.421 191 I CB -0.887 37.134 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 0.155 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 2.106 176.723 174.600 0.030 0.000 1.019 193 S CA 1.668 59.906 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 0.500 120.563 120.200 -0.228 0.000 2.285 194 E HA 0.145 4.496 4.350 0.002 0.000 0.194 194 E C 1.533 177.574 176.600 -0.932 0.000 0.997 194 E CA 0.662 56.682 56.400 -0.632 0.000 0.845 194 E CB -0.163 28.771 29.700 -1.276 0.000 0.782 194 E HN 0.473 nan 8.360 nan 0.000 0.491 195 G N -0.385 108.077 108.800 -0.563 0.000 3.441 195 G HA2 0.353 4.315 3.960 0.002 0.000 0.195 195 G HA3 0.353 4.315 3.960 0.002 0.000 0.195 195 G C 0.933 175.977 174.900 0.240 0.000 1.633 195 G CA 0.103 45.055 45.100 -0.248 0.000 0.895 195 G HN 0.185 nan 8.290 nan 0.000 0.654 196 A N -0.810 122.237 122.820 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 1.479 53.764 52.037 0.413 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 -0.432 108.477 108.800 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 0.582 175.529 174.900 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 -1.224 119.384 120.570 0.063 0.000 2.716 198 I HA 0.045 4.216 4.170 0.002 0.000 0.259 198 I C 0.984 177.116 176.117 0.024 0.000 1.172 198 I CA 0.662 61.985 61.300 0.038 0.000 1.478 198 I CB 0.179 38.196 38.000 0.029 0.000 1.104 198 I HN 0.122 nan 8.210 nan 0.000 0.439 199 V N 3.140 123.067 119.914 0.022 0.000 2.459 199 V HA 0.316 4.437 4.120 0.002 0.000 0.295 199 V C -2.122 173.985 176.094 0.021 0.000 1.029 199 V CA -1.687 60.617 62.300 0.008 0.000 0.874 199 V CB 1.380 33.193 31.823 -0.018 0.000 0.985 199 V HN 0.006 nan 8.190 nan 0.000 0.438 200 P HA 0.098 nan 4.420 nan 0.000 0.272 200 P C 0.791 178.130 177.300 0.065 0.000 1.230 200 P CA -0.360 62.768 63.100 0.047 0.000 0.788 200 P CB 1.257 32.987 31.700 0.050 0.000 0.949 201 L N 2.737 124.015 121.223 0.092 0.000 2.089 201 L HA -0.248 4.093 4.340 0.002 0.000 0.213 201 L C 2.147 179.115 176.870 0.164 0.000 1.079 201 L CA 2.229 57.154 54.840 0.142 0.000 0.758 201 L CB -1.714 40.448 42.059 0.171 0.000 0.891 201 L HN 0.419 nan 8.230 nan 0.000 0.433 202 N N -0.419 118.377 118.700 0.161 0.000 2.043 202 N HA -0.221 4.520 4.740 0.002 0.000 0.193 202 N C 1.703 177.324 175.510 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 0.374 nan 8.380 nan 0.000 0.422 203 I N 0.972 121.586 120.570 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 0.949 62.218 61.300 -0.051 0.000 1.417 203 I CB -1.448 36.525 38.000 -0.045 0.000 1.078 203 I HN 0.473 nan 8.210 nan 0.000 0.421 204 E N 1.096 121.262 120.200 -0.055 0.000 2.085 204 E HA -0.216 4.135 4.350 0.002 0.000 0.194 204 E C 1.983 178.535 176.600 -0.079 0.000 0.994 204 E CA 2.161 58.488 56.400 -0.121 0.000 0.801 204 E CB 0.094 29.787 29.700 -0.011 0.000 0.743 204 E HN 0.383 nan 8.360 nan 0.000 0.453 205 T N 1.723 116.322 114.554 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 1.203 63.395 62.100 0.153 0.000 1.142 205 T CB -0.330 68.657 68.868 0.198 0.000 0.866 205 T HN 0.169 nan 8.240 nan 0.000 0.444 206 L N 1.205 122.269 121.223 -0.265 0.000 2.012 206 L HA -0.014 4.327 4.340 0.002 0.000 0.210 206 L C 2.148 178.789 176.870 -0.381 0.000 1.073 206 L CA 1.641 56.055 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 -1.663 119.369 121.223 -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 1.359 56.024 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 -0.843 119.068 119.950 -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 0.012 0.000 1.326 208 F CB -0.544 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 -0.332 119.442 119.600 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 56.941 55.300 0.236 0.000 1.124 209 M CB -0.506 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 1.557 63.843 62.300 -0.024 0.000 1.024 210 V CB -0.762 31.006 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 2.475 179.470 176.870 0.208 0.000 1.073 211 L CA 1.749 56.606 54.840 0.029 0.000 0.745 211 L CB -0.813 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 -0.211 120.365 120.400 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 1.296 55.504 54.000 0.347 0.000 0.828 212 D CB -0.314 40.769 40.800 0.470 0.000 0.963 212 D HN 0.096 nan 8.370 nan 0.000 0.450 213 V N 0.951 120.948 119.914 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 1.720 64.077 62.300 0.095 0.000 1.038 213 V CB -0.495 31.345 31.823 0.028 0.000 0.651 213 V HN 0.131 nan 8.190 nan 0.000 0.450 214 S N 0.306 116.092 115.700 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 0.648 nan 8.310 nan 0.000 0.462 215 A N 1.033 124.005 122.820 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 1.033 53.239 52.037 0.282 0.000 0.692 215 A CB -0.098 19.057 19.000 0.258 0.000 0.799 215 A HN 0.419 nan 8.150 nan 0.000 0.458 216 K N -1.303 119.237 120.400 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 0.841 57.274 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 0.319 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 -0.528 108.435 108.800 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 2.449 122.486 119.950 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 -0.529 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 -0.065 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 0.824 55.823 54.840 0.266 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 -0.764 119.792 120.570 -0.024 0.000 2.179 222 I HA -0.307 3.864 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 1.065 62.297 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 0.884 121.926 121.223 -0.302 0.000 2.005 223 L HA -0.143 4.198 4.340 0.002 0.000 0.207 223 L C 2.194 178.860 176.870 -0.341 0.000 1.072 223 L CA 1.870 56.490 54.840 -0.367 0.000 0.744 223 L CB -0.460 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 -0.068 4.273 4.340 0.002 0.000 0.224 224 L C 2.203 179.011 176.870 -0.104 0.000 1.145 224 L CA 0.550 55.162 54.840 -0.380 0.000 0.834 224 L CB -0.420 41.309 42.059 -0.550 0.000 0.944 224 L HN 0.247 nan 8.230 nan 0.000 0.451 225 R N -1.031 119.444 120.500 -0.042 0.000 2.334 225 R HA 0.105 4.446 4.340 0.002 0.000 0.216 225 R C 0.898 177.207 176.300 0.014 0.000 0.905 225 R CA -0.144 55.980 56.100 0.040 0.000 1.064 225 R CB 0.517 30.852 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 1.984 122.508 120.500 0.039 0.000 2.299 227 R HA 0.411 4.752 4.340 0.002 0.000 0.197 227 R C 2.155 178.529 176.300 0.122 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 53.318 52.037 -0.084 0.000 0.656 228 A CB -0.555 18.357 19.000 -0.148 0.000 0.800 228 A HN 0.814 nan 8.150 nan 0.000 0.453 229 I N -4.779 115.629 120.570 -0.270 0.000 3.291 229 I HA 0.183 4.354 4.170 0.002 0.000 0.279 229 I C -0.090 175.878 176.117 -0.249 0.000 1.294 229 I CA 0.065 61.068 61.300 -0.496 0.000 1.428 229 I CB -0.209 37.376 38.000 -0.691 0.000 1.070 229 I HN 0.050 nan 8.210 nan 0.000 0.478 230 F N 1.112 121.059 119.950 -0.005 0.000 2.458 230 F HA 0.600 5.129 4.527 0.002 0.000 0.330 230 F C 1.510 177.329 175.800 0.031 0.000 1.082 230 F CA -0.694 57.332 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 0.179 109.108 108.800 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 0.745 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