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 1kme_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 RSRAIFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.681 174.700 -0.032 0.000 1.109 5 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 5 T CB 0.000 68.844 68.868 -0.041 0.000 0.612 6 G N 3.466 112.219 108.800 -0.079 0.000 2.396 6 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.288 6 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.288 6 G C -0.085 174.913 174.900 0.164 0.000 0.926 6 G CA 0.729 45.816 45.100 -0.021 0.000 1.211 6 G HN 0.750 nan 8.290 nan 0.000 0.496 7 R N 0.395 121.017 120.500 0.204 0.000 2.543 7 R HA 0.201 4.541 4.340 -0.001 0.000 0.277 7 R C -1.030 175.443 176.300 0.288 0.000 1.074 7 R CA -1.380 54.846 56.100 0.210 0.000 1.076 7 R CB 0.615 31.029 30.300 0.190 0.000 0.993 7 R HN 0.090 nan 8.270 nan 0.000 0.459 8 P HA -0.263 nan 4.420 nan 0.000 0.217 8 P C 0.792 178.086 177.300 -0.009 0.000 1.151 8 P CA 1.366 64.513 63.100 0.079 0.000 0.849 8 P CB 0.149 31.896 31.700 0.079 0.000 0.787 9 E N -0.365 119.898 120.200 0.104 0.000 2.502 9 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 9 E C 1.731 178.345 176.600 0.022 0.000 1.062 9 E CA 0.329 56.803 56.400 0.124 0.000 0.867 9 E CB -1.234 28.609 29.700 0.238 0.000 0.888 9 E HN 0.550 nan 8.360 nan 0.000 0.510 10 W N 0.963 122.252 121.300 -0.018 0.000 2.374 10 W HA -0.151 4.509 4.660 -0.001 0.000 0.288 10 W C 1.411 177.864 176.519 -0.111 0.000 1.218 10 W CA 0.255 57.573 57.345 -0.045 0.000 1.245 10 W CB -0.723 28.713 29.460 -0.040 0.000 1.126 10 W HN 0.016 nan 8.180 nan 0.000 0.545 11 I N 0.959 120.746 120.570 -1.305 0.000 2.361 11 I HA -0.160 4.009 4.170 -0.001 0.000 0.251 11 I C 2.057 177.760 176.117 -0.688 0.000 1.133 11 I CA 1.289 61.740 61.300 -1.415 0.000 1.413 11 I CB -0.804 36.141 38.000 -1.758 0.000 1.073 11 I HN 0.026 nan 8.210 nan 0.000 0.424 12 W N -0.368 120.820 121.300 -0.187 0.000 2.476 12 W HA 0.003 4.662 4.660 -0.001 0.000 0.281 12 W C 2.263 178.829 176.519 0.078 0.000 1.230 12 W CA 0.078 57.397 57.345 -0.043 0.000 1.287 12 W CB -0.360 29.087 29.460 -0.021 0.000 1.108 12 W HN 0.026 nan 8.180 nan 0.000 0.567 13 L N 0.141 121.517 121.223 0.256 0.000 2.156 13 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 13 L C 2.656 179.693 176.870 0.280 0.000 1.095 13 L CA 1.119 56.125 54.840 0.278 0.000 0.770 13 L CB -1.019 41.104 42.059 0.107 0.000 0.914 13 L HN -0.002 nan 8.230 nan 0.000 0.439 14 A N -0.058 122.891 122.820 0.215 0.000 1.929 14 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 14 A C 2.271 179.937 177.584 0.138 0.000 1.176 14 A CA 1.178 53.335 52.037 0.200 0.000 0.628 14 A CB -0.513 18.664 19.000 0.294 0.000 0.816 14 A HN 0.390 nan 8.150 nan 0.000 0.444 15 L N -0.748 120.545 121.223 0.117 0.000 2.109 15 L HA 0.010 4.349 4.340 -0.001 0.000 0.207 15 L C 2.383 179.293 176.870 0.068 0.000 1.086 15 L CA 1.288 56.193 54.840 0.108 0.000 0.760 15 L CB -0.434 41.729 42.059 0.174 0.000 0.910 15 L HN 0.398 nan 8.230 nan 0.000 0.437 16 G N -1.353 107.477 108.800 0.050 0.000 2.422 16 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 16 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 16 G C 1.411 176.142 174.900 -0.282 0.000 1.140 16 G CA 1.039 45.961 45.100 -0.297 0.000 0.775 16 G HN 0.343 nan 8.290 nan 0.000 0.545 17 T N 1.701 116.252 114.554 -0.006 0.000 2.674 17 T HA -0.010 4.339 4.350 -0.001 0.000 0.265 17 T C 2.848 177.665 174.700 0.195 0.000 1.039 17 T CA 1.584 63.729 62.100 0.075 0.000 1.150 17 T CB -0.405 68.497 68.868 0.057 0.000 0.864 17 T HN 0.351 nan 8.240 nan 0.000 0.427 18 A N 1.156 124.058 122.820 0.136 0.000 1.902 18 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 18 A C 2.307 179.935 177.584 0.075 0.000 1.181 18 A CA 1.288 53.401 52.037 0.127 0.000 0.623 18 A CB -0.837 18.216 19.000 0.088 0.000 0.818 18 A HN 0.486 nan 8.150 nan 0.000 0.443 19 L N -1.274 119.966 121.223 0.029 0.000 2.109 19 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 19 L C 2.727 179.590 176.870 -0.013 0.000 1.086 19 L CA 0.752 55.588 54.840 -0.007 0.000 0.760 19 L CB -0.485 41.560 42.059 -0.022 0.000 0.910 19 L HN 0.295 nan 8.230 nan 0.000 0.437 20 M N -0.152 119.454 119.600 0.011 0.000 2.175 20 M HA -0.067 4.412 4.480 -0.001 0.000 0.264 20 M C 2.357 178.695 176.300 0.064 0.000 1.063 20 M CA 1.728 57.063 55.300 0.058 0.000 1.119 20 M CB -1.686 30.980 32.600 0.110 0.000 1.377 20 M HN 0.286 nan 8.290 nan 0.000 0.415 21 G N 0.314 109.182 108.800 0.114 0.000 2.404 21 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.215 21 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.215 21 G C 1.533 176.333 174.900 -0.167 0.000 1.174 21 G CA 0.211 45.191 45.100 -0.199 0.000 0.780 21 G HN 0.251 nan 8.290 nan 0.000 0.537 22 L N 1.606 122.780 121.223 -0.083 0.000 2.012 22 L HA -0.026 4.314 4.340 -0.001 0.000 0.210 22 L C 3.093 179.881 176.870 -0.137 0.000 1.073 22 L CA 2.024 56.812 54.840 -0.087 0.000 0.748 22 L CB -1.620 40.401 42.059 -0.064 0.000 0.891 22 L HN 0.306 nan 8.230 nan 0.000 0.431 23 G N -1.220 107.463 108.800 -0.194 0.000 2.446 23 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.217 23 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.217 23 G C 1.576 176.151 174.900 -0.543 0.000 1.168 23 G CA 1.423 46.265 45.100 -0.431 0.000 0.771 23 G HN 0.374 nan 8.290 nan 0.000 0.551 24 T N 1.629 116.037 114.554 -0.244 0.000 2.652 24 T HA -0.097 4.253 4.350 -0.001 0.000 0.267 24 T C 2.399 177.059 174.700 -0.067 0.000 1.039 24 T CA 1.185 63.225 62.100 -0.099 0.000 1.153 24 T CB -0.331 68.483 68.868 -0.090 0.000 0.863 24 T HN 0.129 nan 8.240 nan 0.000 0.428 25 L N -0.290 120.875 121.223 -0.097 0.000 1.990 25 L HA -0.168 4.172 4.340 -0.001 0.000 0.213 25 L C 2.469 179.356 176.870 0.028 0.000 1.072 25 L CA 2.032 56.848 54.840 -0.040 0.000 0.755 25 L CB -0.790 41.239 42.059 -0.050 0.000 0.889 25 L HN 0.304 nan 8.230 nan 0.000 0.432 26 Y N 0.469 120.709 120.300 -0.100 0.000 2.165 26 Y HA -0.288 4.261 4.550 -0.001 0.000 0.286 26 Y C 2.395 178.391 175.900 0.161 0.000 1.155 26 Y CA 1.380 59.465 58.100 -0.025 0.000 1.164 26 Y CB -0.450 37.947 38.460 -0.105 0.000 0.978 26 Y HN -0.020 nan 8.280 nan 0.000 0.513 27 F N -0.389 119.513 119.950 -0.080 0.000 2.234 27 F HA -0.194 4.333 4.527 -0.001 0.000 0.299 27 F C 2.513 178.292 175.800 -0.036 0.000 1.087 27 F CA 0.685 58.647 58.000 -0.063 0.000 1.340 27 F CB -1.242 37.818 39.000 0.100 0.000 1.031 27 F HN 0.170 nan 8.300 nan 0.000 0.500 28 L N -0.532 120.779 121.223 0.146 0.000 2.027 28 L HA -0.177 4.163 4.340 -0.001 0.000 0.206 28 L C 2.304 179.155 176.870 -0.031 0.000 1.074 28 L CA 1.255 56.129 54.840 0.056 0.000 0.745 28 L CB -0.439 41.640 42.059 0.033 0.000 0.898 28 L HN -0.046 nan 8.230 nan 0.000 0.433 29 V N 0.228 120.116 119.914 -0.044 0.000 2.295 29 V HA -0.317 3.802 4.120 -0.001 0.000 0.246 29 V C 2.561 178.573 176.094 -0.137 0.000 1.049 29 V CA 2.068 64.330 62.300 -0.064 0.000 1.024 29 V CB -0.583 31.231 31.823 -0.015 0.000 0.648 29 V HN 0.457 nan 8.190 nan 0.000 0.447 30 K N 0.105 120.377 120.400 -0.214 0.000 2.097 30 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 30 K C 2.112 178.363 176.600 -0.582 0.000 1.049 30 K CA 1.548 57.662 56.287 -0.288 0.000 0.933 30 K CB -0.497 31.831 32.500 -0.287 0.000 0.717 30 K HN 0.510 nan 8.250 nan 0.000 0.442 31 G N 0.594 108.982 108.800 -0.687 0.000 2.421 31 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.217 31 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.217 31 G C 1.390 176.001 174.900 -0.482 0.000 1.143 31 G CA 0.274 44.733 45.100 -1.068 0.000 0.784 31 G HN 0.147 nan 8.290 nan 0.000 0.541 32 M N 1.244 120.689 119.600 -0.258 0.000 2.296 32 M HA 0.028 4.507 4.480 -0.001 0.000 0.265 32 M C 2.677 178.900 176.300 -0.130 0.000 1.064 32 M CA 1.174 56.388 55.300 -0.143 0.000 1.109 32 M CB -1.222 31.326 32.600 -0.086 0.000 1.396 32 M HN 0.275 nan 8.290 nan 0.000 0.430 33 G N -0.176 108.528 108.800 -0.159 0.000 2.511 33 G HA2 0.102 4.061 3.960 -0.001 0.000 0.217 33 G HA3 0.102 4.061 3.960 -0.001 0.000 0.217 33 G C 0.718 175.570 174.900 -0.079 0.000 1.133 33 G CA -0.090 44.951 45.100 -0.099 0.000 0.792 33 G HN 0.279 nan 8.290 nan 0.000 0.539 34 V N 1.542 121.372 119.914 -0.139 0.000 2.715 34 V HA 0.230 4.349 4.120 -0.001 0.000 0.299 34 V C 1.387 177.485 176.094 0.006 0.000 1.054 34 V CA 0.768 63.043 62.300 -0.041 0.000 1.077 34 V CB 1.626 33.390 31.823 -0.099 0.000 0.972 34 V HN 0.401 nan 8.190 nan 0.000 0.484 35 S N 1.250 116.996 115.700 0.076 0.000 2.506 35 S HA 0.074 4.543 4.470 -0.001 0.000 0.219 35 S C 0.479 175.138 174.600 0.099 0.000 1.031 35 S CA -0.191 58.048 58.200 0.067 0.000 0.911 35 S CB -0.104 63.130 63.200 0.055 0.000 0.812 35 S HN 0.798 nan 8.310 nan 0.000 0.497 36 D N 3.673 124.179 120.400 0.177 0.000 2.450 36 D HA 0.226 4.865 4.640 -0.001 0.000 0.247 36 D C -1.600 174.767 176.300 0.112 0.000 1.162 36 D CA -1.549 52.569 54.000 0.196 0.000 0.879 36 D CB 1.084 42.122 40.800 0.396 0.000 1.163 36 D HN -0.016 nan 8.370 nan 0.000 0.472 37 P HA -0.143 nan 4.420 nan 0.000 0.214 37 P C 0.782 178.105 177.300 0.038 0.000 1.163 37 P CA 0.999 64.128 63.100 0.048 0.000 0.883 37 P CB 0.142 31.864 31.700 0.038 0.000 0.788 38 D N -0.835 119.596 120.400 0.052 0.000 2.123 38 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 38 D C 1.874 178.228 176.300 0.090 0.000 0.992 38 D CA 1.509 55.537 54.000 0.046 0.000 0.833 38 D CB -0.692 40.165 40.800 0.096 0.000 0.954 38 D HN -0.010 nan 8.370 nan 0.000 0.455 39 A N 0.175 123.015 122.820 0.034 0.000 1.969 39 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 39 A C 2.102 179.799 177.584 0.189 0.000 1.169 39 A CA 1.287 53.303 52.037 -0.035 0.000 0.635 39 A CB -0.384 18.334 19.000 -0.470 0.000 0.810 39 A HN 0.191 nan 8.150 nan 0.000 0.445 40 K N -0.287 120.193 120.400 0.132 0.000 2.097 40 K HA -0.148 4.171 4.320 -0.001 0.000 0.205 40 K C 2.171 178.839 176.600 0.112 0.000 1.050 40 K CA 1.535 57.905 56.287 0.138 0.000 0.938 40 K CB -0.129 32.404 32.500 0.054 0.000 0.718 40 K HN 0.533 nan 8.250 nan 0.000 0.442 41 K N 0.511 120.922 120.400 0.019 0.000 2.026 41 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 41 K C 1.876 178.423 176.600 -0.088 0.000 1.048 41 K CA 1.383 57.623 56.287 -0.079 0.000 0.929 41 K CB -0.116 32.262 32.500 -0.203 0.000 0.713 41 K HN -0.055 nan 8.250 nan 0.000 0.439 42 F N 0.144 120.070 119.950 -0.041 0.000 2.134 42 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 42 F C 2.018 177.736 175.800 -0.137 0.000 1.097 42 F CA 1.253 59.188 58.000 -0.110 0.000 1.264 42 F CB -0.621 38.247 39.000 -0.220 0.000 1.001 42 F HN 0.066 nan 8.300 nan 0.000 0.479 43 Y N -0.369 119.978 120.300 0.078 0.000 2.181 43 Y HA -0.185 4.364 4.550 -0.001 0.000 0.288 43 Y C 2.483 178.395 175.900 0.021 0.000 1.146 43 Y CA 1.237 59.336 58.100 -0.001 0.000 1.164 43 Y CB -1.008 37.433 38.460 -0.031 0.000 0.982 43 Y HN 0.012 nan 8.280 nan 0.000 0.515 44 A N 0.024 122.951 122.820 0.179 0.000 1.873 44 A HA -0.152 4.168 4.320 -0.001 0.000 0.215 44 A C 2.251 179.896 177.584 0.101 0.000 1.186 44 A CA 1.721 53.828 52.037 0.116 0.000 0.616 44 A CB -1.015 18.026 19.000 0.069 0.000 0.823 44 A HN 0.448 nan 8.150 nan 0.000 0.442 45 I N -0.314 120.304 120.570 0.081 0.000 2.113 45 I HA -0.244 3.925 4.170 -0.001 0.000 0.238 45 I C 2.544 178.731 176.117 0.117 0.000 1.070 45 I CA 1.923 63.275 61.300 0.086 0.000 1.332 45 I CB -0.871 37.171 38.000 0.070 0.000 1.044 45 I HN 0.260 nan 8.210 nan 0.000 0.402 46 T N -0.240 114.379 114.554 0.108 0.000 2.881 46 T HA -0.146 4.204 4.350 -0.001 0.000 0.270 46 T C 1.809 176.617 174.700 0.180 0.000 1.068 46 T CA 1.803 63.960 62.100 0.094 0.000 1.131 46 T CB -0.364 68.457 68.868 -0.079 0.000 0.871 46 T HN 0.385 nan 8.240 nan 0.000 0.479 47 T N 2.011 116.690 114.554 0.208 0.000 2.896 47 T HA 0.082 4.431 4.350 -0.001 0.000 0.263 47 T C 1.839 176.675 174.700 0.227 0.000 1.050 47 T CA 0.363 62.648 62.100 0.309 0.000 1.140 47 T CB -0.348 68.674 68.868 0.257 0.000 0.877 47 T HN 0.126 nan 8.240 nan 0.000 0.457 48 L N 1.751 123.074 121.223 0.167 0.000 2.079 48 L HA -0.051 4.288 4.340 -0.001 0.000 0.210 48 L C 2.346 179.311 176.870 0.157 0.000 1.081 48 L CA 1.399 56.320 54.840 0.135 0.000 0.752 48 L CB -0.831 41.291 42.059 0.106 0.000 0.896 48 L HN 0.062 nan 8.230 nan 0.000 0.433 49 V N 1.292 121.312 119.914 0.176 0.000 2.252 49 V HA -0.213 3.906 4.120 -0.001 0.000 0.249 49 V C -0.223 175.991 176.094 0.201 0.000 1.056 49 V CA 2.543 64.951 62.300 0.180 0.000 1.022 49 V CB -2.007 29.912 31.823 0.159 0.000 0.641 49 V HN 0.448 nan 8.190 nan 0.000 0.445 50 P HA -0.011 nan 4.420 nan 0.000 0.227 50 P C 1.499 178.920 177.300 0.202 0.000 1.161 50 P CA 1.674 64.896 63.100 0.204 0.000 0.788 50 P CB 0.123 31.935 31.700 0.187 0.000 0.822 51 A N 0.659 123.586 122.820 0.177 0.000 1.877 51 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 51 A C 2.335 180.059 177.584 0.233 0.000 1.186 51 A CA 1.321 53.455 52.037 0.162 0.000 0.620 51 A CB -1.520 17.546 19.000 0.110 0.000 0.822 51 A HN 0.092 nan 8.150 nan 0.000 0.443 52 I N -0.266 120.419 120.570 0.192 0.000 2.142 52 I HA -0.278 3.892 4.170 -0.001 0.000 0.240 52 I C 3.021 179.262 176.117 0.207 0.000 1.078 52 I CA 1.083 62.490 61.300 0.179 0.000 1.343 52 I CB -0.449 37.658 38.000 0.177 0.000 1.046 52 I HN 0.357 nan 8.210 nan 0.000 0.405 53 A N 0.850 123.812 122.820 0.237 0.000 1.917 53 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 53 A C 2.261 180.032 177.584 0.311 0.000 1.182 53 A CA 1.815 54.020 52.037 0.279 0.000 0.633 53 A CB -1.133 18.030 19.000 0.273 0.000 0.819 53 A HN 0.489 nan 8.150 nan 0.000 0.448 54 F N 2.040 122.068 119.950 0.131 0.000 2.065 54 F HA -0.260 4.267 4.527 -0.001 0.000 0.298 54 F C 2.768 178.635 175.800 0.112 0.000 1.112 54 F CA 2.814 60.877 58.000 0.105 0.000 1.212 54 F CB -0.871 38.164 39.000 0.058 0.000 0.975 54 F HN 0.361 nan 8.300 nan 0.000 0.476 55 T N -1.336 113.262 114.554 0.072 0.000 2.720 55 T HA -0.242 4.108 4.350 -0.001 0.000 0.268 55 T C 1.923 176.540 174.700 -0.139 0.000 1.037 55 T CA 1.688 63.739 62.100 -0.082 0.000 1.144 55 T CB -0.485 68.418 68.868 0.059 0.000 0.864 55 T HN 0.253 nan 8.240 nan 0.000 0.444 56 M N -0.199 119.363 119.600 -0.063 0.000 2.200 56 M HA 0.139 4.618 4.480 -0.001 0.000 0.265 56 M C 2.146 178.315 176.300 -0.219 0.000 1.066 56 M CA 1.096 56.307 55.300 -0.148 0.000 1.127 56 M CB -1.290 31.218 32.600 -0.153 0.000 1.379 56 M HN 0.308 nan 8.290 nan 0.000 0.420 57 Y N 0.450 120.630 120.300 -0.199 0.000 2.200 57 Y HA -0.174 4.376 4.550 -0.001 0.000 0.290 57 Y C 2.432 178.199 175.900 -0.221 0.000 1.137 57 Y CA 1.249 59.236 58.100 -0.189 0.000 1.163 57 Y CB -0.382 38.006 38.460 -0.120 0.000 0.988 57 Y HN 0.088 nan 8.280 nan 0.000 0.518 58 L N -0.867 120.232 121.223 -0.207 0.000 2.046 58 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 58 L C 2.053 178.832 176.870 -0.152 0.000 1.077 58 L CA 1.932 56.617 54.840 -0.258 0.000 0.747 58 L CB -1.040 40.702 42.059 -0.530 0.000 0.896 58 L HN 0.180 nan 8.230 nan 0.000 0.432 59 S N 0.044 115.645 115.700 -0.165 0.000 2.356 59 S HA -0.187 4.282 4.470 -0.001 0.000 0.223 59 S C 1.946 176.541 174.600 -0.008 0.000 1.032 59 S CA 1.752 59.890 58.200 -0.103 0.000 1.005 59 S CB -0.180 62.922 63.200 -0.163 0.000 0.867 59 S HN 0.445 nan 8.310 nan 0.000 0.449 60 M N 0.477 120.010 119.600 -0.111 0.000 2.159 60 M HA -0.095 4.384 4.480 -0.001 0.000 0.263 60 M C 2.218 178.513 176.300 -0.009 0.000 1.063 60 M CA 1.072 56.317 55.300 -0.092 0.000 1.110 60 M CB -0.526 31.854 32.600 -0.367 0.000 1.374 60 M HN 0.267 nan 8.290 nan 0.000 0.411 61 L N 0.811 122.020 121.223 -0.023 0.000 2.083 61 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 61 L C 1.767 178.665 176.870 0.046 0.000 1.083 61 L CA 1.763 56.630 54.840 0.045 0.000 0.752 61 L CB -0.373 41.718 42.059 0.053 0.000 0.899 61 L HN 0.268 nan 8.230 nan 0.000 0.433 62 L N -0.439 120.821 121.223 0.062 0.000 2.627 62 L HA 0.254 4.593 4.340 -0.001 0.000 0.232 62 L C 1.360 178.296 176.870 0.111 0.000 1.150 62 L CA 0.510 55.409 54.840 0.099 0.000 0.917 62 L CB -0.804 41.344 42.059 0.149 0.000 1.104 62 L HN 0.563 nan 8.230 nan 0.000 0.445 63 G N -1.325 107.511 108.800 0.061 0.000 2.141 63 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.231 63 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.231 63 G C -0.168 174.605 174.900 -0.212 0.000 0.984 63 G CA -0.438 44.619 45.100 -0.071 0.000 0.660 63 G HN 0.255 nan 8.290 nan 0.000 0.525 64 Y N -0.656 119.622 120.300 -0.037 0.000 2.534 64 Y HA 0.526 5.075 4.550 -0.001 0.000 0.329 64 Y C 1.515 177.291 175.900 -0.207 0.000 1.154 64 Y CA 0.142 58.192 58.100 -0.084 0.000 1.192 64 Y CB 1.813 40.215 38.460 -0.097 0.000 1.275 64 Y HN 0.969 nan 8.280 nan 0.000 0.491 65 G N 0.865 109.512 108.800 -0.255 0.000 2.143 65 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.248 65 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.248 65 G C -0.874 173.641 174.900 -0.641 0.000 0.991 65 G CA 0.108 44.598 45.100 -1.016 0.000 0.689 65 G HN 0.521 nan 8.290 nan 0.000 0.522 66 L N 0.785 121.893 121.223 -0.193 0.000 2.356 66 L HA 0.893 5.232 4.340 -0.001 0.000 0.277 66 L C -0.124 176.762 176.870 0.028 0.000 0.996 66 L CA 0.025 54.733 54.840 -0.219 0.000 0.822 66 L CB 2.427 44.230 42.059 -0.426 0.000 1.256 66 L HN 0.210 nan 8.230 nan 0.000 0.413 67 T N 5.446 120.048 114.554 0.081 0.000 2.912 67 T HA 0.560 4.910 4.350 -0.001 0.000 0.299 67 T C -0.775 173.915 174.700 -0.017 0.000 1.052 67 T CA -0.743 61.402 62.100 0.075 0.000 0.996 67 T CB 0.849 69.799 68.868 0.137 0.000 1.070 67 T HN 0.480 nan 8.240 nan 0.000 0.465 68 M N 4.284 123.857 119.600 -0.045 0.000 2.146 68 M HA 0.407 4.886 4.480 -0.001 0.000 0.357 68 M C -0.598 175.669 176.300 -0.055 0.000 1.261 68 M CA -0.524 54.732 55.300 -0.073 0.000 1.106 68 M CB 0.617 33.166 32.600 -0.085 0.000 1.612 68 M HN 0.305 nan 8.290 nan 0.000 0.470 69 V N 6.307 126.189 119.914 -0.052 0.000 2.448 69 V HA 0.496 4.615 4.120 -0.001 0.000 0.295 69 V C -2.165 173.895 176.094 -0.058 0.000 1.025 69 V CA -1.548 60.757 62.300 0.007 0.000 0.859 69 V CB 1.966 33.864 31.823 0.124 0.000 0.988 69 V HN 0.637 nan 8.190 nan 0.000 0.431 70 P HA 0.577 nan 4.420 nan 0.000 0.286 70 P C -1.156 176.174 177.300 0.051 0.000 1.269 70 P CA -0.045 63.004 63.100 -0.085 0.000 0.787 70 P CB 0.939 32.613 31.700 -0.043 0.000 0.920 71 F N -2.008 117.840 119.950 -0.169 0.000 2.843 71 F HA 0.484 5.010 4.527 -0.001 0.000 0.323 71 F C 0.446 176.079 175.800 -0.279 0.000 1.142 71 F CA -0.252 57.602 58.000 -0.243 0.000 0.925 71 F CB -0.149 38.616 39.000 -0.391 0.000 1.277 71 F HN 0.550 nan 8.300 nan 0.000 0.446 72 G N 0.368 109.215 108.800 0.078 0.000 2.212 72 G HA2 0.228 4.188 3.960 -0.001 0.000 0.267 72 G HA3 0.228 4.188 3.960 -0.001 0.000 0.267 72 G C 1.450 176.369 174.900 0.033 0.000 1.002 72 G CA 1.283 46.490 45.100 0.179 0.000 0.729 72 G HN 3.001 nan 8.290 nan 0.000 0.517 73 G N -1.806 106.981 108.800 -0.022 0.000 2.176 73 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.252 73 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.252 73 G C -0.083 174.755 174.900 -0.103 0.000 1.024 73 G CA 1.076 46.151 45.100 -0.041 0.000 0.755 73 G HN 1.178 nan 8.290 nan 0.000 0.507 74 E N -0.904 119.171 120.200 -0.209 0.000 2.433 74 E HA 0.380 4.729 4.350 -0.001 0.000 0.278 74 E C -0.708 175.696 176.600 -0.327 0.000 0.976 74 E CA -0.836 55.418 56.400 -0.244 0.000 0.793 74 E CB 0.931 30.474 29.700 -0.262 0.000 1.311 74 E HN 0.133 nan 8.360 nan 0.000 0.460 75 Q N 1.702 121.353 119.800 -0.249 0.000 2.503 75 Q HA 0.329 4.669 4.340 -0.001 0.000 0.227 75 Q C -0.627 175.212 176.000 -0.267 0.000 1.109 75 Q CA -0.270 55.394 55.803 -0.232 0.000 0.922 75 Q CB 0.158 28.809 28.738 -0.145 0.000 1.249 75 Q HN 0.268 nan 8.270 nan 0.000 0.530 76 N N 4.170 122.629 118.700 -0.401 0.000 2.458 76 N HA 0.205 4.944 4.740 -0.001 0.000 0.270 76 N C -2.349 173.052 175.510 -0.181 0.000 1.102 76 N CA -1.218 51.620 53.050 -0.352 0.000 0.967 76 N CB 1.035 39.143 38.487 -0.633 0.000 1.078 76 N HN 0.205 nan 8.380 nan 0.000 0.471 77 P HA 0.224 nan 4.420 nan 0.000 0.281 77 P C -0.604 176.613 177.300 -0.138 0.000 1.286 77 P CA -0.095 62.911 63.100 -0.158 0.000 0.772 77 P CB 0.683 32.286 31.700 -0.161 0.000 0.862 78 I N 5.010 125.505 120.570 -0.125 0.000 2.410 78 I HA 0.212 4.381 4.170 -0.001 0.000 0.286 78 I C -0.038 176.050 176.117 -0.048 0.000 1.009 78 I CA -1.184 60.101 61.300 -0.024 0.000 1.111 78 I CB 0.878 38.921 38.000 0.072 0.000 1.262 78 I HN 0.282 nan 8.210 nan 0.000 0.443 79 Y N 6.165 126.507 120.300 0.071 0.000 2.613 79 Y HA 0.068 4.618 4.550 -0.001 0.000 0.354 79 Y C 1.256 177.180 175.900 0.040 0.000 1.063 79 Y CA -0.283 57.793 58.100 -0.041 0.000 1.384 79 Y CB 0.417 38.794 38.460 -0.137 0.000 1.199 79 Y HN 0.628 nan 8.280 nan 0.000 0.517 80 W N 0.984 122.364 121.300 0.134 0.000 2.678 80 W HA 0.089 4.748 4.660 -0.001 0.000 0.256 80 W C 1.137 177.733 176.519 0.127 0.000 1.280 80 W CA 0.789 58.230 57.345 0.160 0.000 1.345 80 W CB -0.907 28.569 29.460 0.026 0.000 1.118 80 W HN 0.554 nan 8.180 nan 0.000 0.629 81 A N 2.264 124.789 122.820 -0.490 0.000 2.024 81 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 81 A C 2.185 179.516 177.584 -0.422 0.000 1.164 81 A CA 1.760 53.458 52.037 -0.565 0.000 0.643 81 A CB -0.804 17.836 19.000 -0.599 0.000 0.806 81 A HN 0.353 nan 8.150 nan 0.000 0.451 82 R N -1.794 118.372 120.500 -0.557 0.000 2.120 82 R HA -0.169 4.170 4.340 -0.001 0.000 0.234 82 R C 1.763 177.275 176.300 -1.313 0.000 1.123 82 R CA 1.804 57.185 56.100 -1.198 0.000 0.975 82 R CB -0.467 28.824 30.300 -1.683 0.000 0.866 82 R HN 0.747 nan 8.270 nan 0.000 0.446 83 Y N -0.110 119.875 120.300 -0.525 0.000 2.395 83 Y HA 0.010 4.560 4.550 -0.001 0.000 0.293 83 Y C 2.432 178.254 175.900 -0.129 0.000 1.123 83 Y CA 0.600 58.570 58.100 -0.216 0.000 1.227 83 Y CB -0.123 38.333 38.460 -0.007 0.000 1.012 83 Y HN 0.089 nan 8.280 nan 0.000 0.552 84 A N -0.139 122.714 122.820 0.054 0.000 2.014 84 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 84 A C 1.929 179.581 177.584 0.113 0.000 1.163 84 A CA 1.678 53.790 52.037 0.124 0.000 0.652 84 A CB -0.488 18.635 19.000 0.206 0.000 0.808 84 A HN 0.424 nan 8.150 nan 0.000 0.449 85 D N -0.736 119.628 120.400 -0.060 0.000 2.087 85 D HA -0.168 4.472 4.640 -0.001 0.000 0.201 85 D C 1.702 178.065 176.300 0.105 0.000 0.980 85 D CA 1.217 55.221 54.000 0.007 0.000 0.849 85 D CB -0.416 40.265 40.800 -0.199 0.000 1.001 85 D HN 0.493 nan 8.370 nan 0.000 0.452 86 W N 0.930 122.158 121.300 -0.120 0.000 2.364 86 W HA -0.090 4.569 4.660 -0.001 0.000 0.281 86 W C 2.285 178.674 176.519 -0.216 0.000 1.219 86 W CA 0.048 57.267 57.345 -0.210 0.000 1.220 86 W CB -1.488 27.766 29.460 -0.343 0.000 1.127 86 W HN 0.148 nan 8.180 nan 0.000 0.556 87 L N -0.369 120.799 121.223 -0.092 0.000 2.079 87 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 87 L C 1.911 178.489 176.870 -0.486 0.000 1.081 87 L CA 2.065 56.676 54.840 -0.382 0.000 0.752 87 L CB -0.808 40.817 42.059 -0.724 0.000 0.896 87 L HN -0.176 nan 8.230 nan 0.000 0.433 88 F N -1.720 118.290 119.950 0.100 0.000 2.559 88 F HA 0.113 4.639 4.527 -0.001 0.000 0.286 88 F C 2.466 178.318 175.800 0.087 0.000 1.108 88 F CA 0.823 58.875 58.000 0.087 0.000 1.436 88 F CB -1.363 37.684 39.000 0.079 0.000 1.130 88 F HN 0.098 nan 8.300 nan 0.000 0.584 89 T N -2.457 112.237 114.554 0.233 0.000 2.857 89 T HA -0.140 4.209 4.350 -0.001 0.000 0.266 89 T C 2.053 176.801 174.700 0.079 0.000 1.048 89 T CA 1.669 63.868 62.100 0.165 0.000 1.139 89 T CB -1.171 67.803 68.868 0.177 0.000 0.874 89 T HN 0.323 nan 8.240 nan 0.000 0.455 90 T N 0.706 115.263 114.554 0.005 0.000 2.746 90 T HA 0.020 4.370 4.350 -0.001 0.000 0.267 90 T C -0.153 174.651 174.700 0.174 0.000 1.039 90 T CA 0.950 63.034 62.100 -0.027 0.000 1.142 90 T CB -1.574 67.107 68.868 -0.311 0.000 0.866 90 T HN 0.378 nan 8.240 nan 0.000 0.444 91 P HA 0.122 nan 4.420 nan 0.000 0.222 91 P C 1.743 179.131 177.300 0.147 0.000 1.153 91 P CA 0.588 63.779 63.100 0.151 0.000 0.798 91 P CB -0.202 31.573 31.700 0.124 0.000 0.796 92 L N -0.909 120.398 121.223 0.140 0.000 2.093 92 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 92 L C 2.798 179.736 176.870 0.112 0.000 1.085 92 L CA 1.128 56.044 54.840 0.127 0.000 0.755 92 L CB -0.909 41.228 42.059 0.130 0.000 0.904 92 L HN -0.112 nan 8.230 nan 0.000 0.435 93 L N -0.646 120.620 121.223 0.073 0.000 2.083 93 L HA -0.231 4.109 4.340 -0.001 0.000 0.209 93 L C 2.447 179.375 176.870 0.098 0.000 1.083 93 L CA 1.124 55.939 54.840 -0.042 0.000 0.752 93 L CB -0.362 41.606 42.059 -0.151 0.000 0.899 93 L HN 0.266 nan 8.230 nan 0.000 0.433 94 L N -0.849 120.456 121.223 0.136 0.000 2.093 94 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 94 L C 2.504 179.495 176.870 0.201 0.000 1.085 94 L CA 0.964 55.877 54.840 0.122 0.000 0.755 94 L CB -0.392 41.725 42.059 0.096 0.000 0.904 94 L HN 0.317 nan 8.230 nan 0.000 0.435 95 L N -0.256 121.076 121.223 0.181 0.000 2.046 95 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 95 L C 2.234 179.230 176.870 0.210 0.000 1.077 95 L CA 1.498 56.439 54.840 0.168 0.000 0.747 95 L CB -0.318 41.809 42.059 0.114 0.000 0.896 95 L HN 0.314 nan 8.230 nan 0.000 0.432 96 D N -0.055 120.508 120.400 0.271 0.000 2.104 96 D HA -0.210 4.429 4.640 -0.001 0.000 0.194 96 D C 2.334 178.919 176.300 0.476 0.000 0.994 96 D CA 1.303 55.559 54.000 0.427 0.000 0.830 96 D CB -0.168 40.939 40.800 0.512 0.000 0.959 96 D HN 0.295 nan 8.370 nan 0.000 0.452 97 L N 0.344 121.842 121.223 0.458 0.000 2.046 97 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 97 L C 2.559 179.711 176.870 0.470 0.000 1.077 97 L CA 1.184 56.332 54.840 0.513 0.000 0.747 97 L CB -0.451 41.930 42.059 0.537 0.000 0.896 97 L HN -0.023 nan 8.230 nan 0.000 0.432 98 A N 0.158 123.271 122.820 0.487 0.000 1.902 98 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 98 A C 2.242 179.824 177.584 -0.004 0.000 1.181 98 A CA 1.344 53.519 52.037 0.230 0.000 0.623 98 A CB -0.678 18.511 19.000 0.314 0.000 0.818 98 A HN 0.360 nan 8.150 nan 0.000 0.443 99 L N -1.130 120.153 121.223 0.101 0.000 2.201 99 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 99 L C 2.455 179.440 176.870 0.192 0.000 1.105 99 L CA 0.499 55.370 54.840 0.052 0.000 0.775 99 L CB -0.404 41.579 42.059 -0.126 0.000 0.913 99 L HN 0.357 nan 8.230 nan 0.000 0.440 100 L N -0.075 121.309 121.223 0.268 0.000 2.056 100 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 100 L C 2.137 178.970 176.870 -0.061 0.000 1.078 100 L CA 1.722 56.657 54.840 0.159 0.000 0.749 100 L CB -0.226 41.906 42.059 0.123 0.000 0.901 100 L HN 0.208 nan 8.230 nan 0.000 0.433 101 V N -3.884 115.877 119.914 -0.255 0.000 3.596 101 V HA 0.259 4.378 4.120 -0.001 0.000 0.289 101 V C 0.689 176.574 176.094 -0.348 0.000 1.336 101 V CA 0.449 62.499 62.300 -0.417 0.000 1.137 101 V CB -0.722 30.624 31.823 -0.794 0.000 0.966 101 V HN 0.546 nan 8.190 nan 0.000 0.428 102 D N 0.663 120.923 120.400 -0.234 0.000 2.723 102 D HA -0.175 4.465 4.640 -0.001 0.000 0.236 102 D C 0.484 176.641 176.300 -0.238 0.000 1.138 102 D CA 0.832 54.725 54.000 -0.179 0.000 0.676 102 D CB -1.073 39.652 40.800 -0.125 0.000 1.069 102 D HN 1.166 nan 8.370 nan 0.000 0.430 103 A N 0.653 123.257 122.820 -0.359 0.000 2.492 103 A HA 0.317 4.636 4.320 -0.001 0.000 0.236 103 A C 0.614 178.106 177.584 -0.153 0.000 1.078 103 A CA 0.364 52.181 52.037 -0.367 0.000 0.773 103 A CB 0.373 19.040 19.000 -0.555 0.000 1.023 103 A HN 0.374 nan 8.150 nan 0.000 0.504 104 D N -0.035 120.311 120.400 -0.090 0.000 2.358 104 D HA 0.107 4.746 4.640 -0.001 0.000 0.244 104 D C 1.069 177.373 176.300 0.008 0.000 1.163 104 D CA -0.123 53.858 54.000 -0.031 0.000 0.945 104 D CB 0.656 41.450 40.800 -0.010 0.000 1.152 104 D HN 0.689 nan 8.370 nan 0.000 0.451 105 Q N 0.782 120.589 119.800 0.012 0.000 2.124 105 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 105 Q C 1.902 177.932 176.000 0.050 0.000 0.977 105 Q CA 1.751 57.571 55.803 0.029 0.000 0.850 105 Q CB -0.312 28.438 28.738 0.019 0.000 0.901 105 Q HN 0.702 nan 8.270 nan 0.000 0.429 106 G N -0.552 108.277 108.800 0.049 0.000 2.418 106 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 106 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 106 G C 1.340 176.299 174.900 0.099 0.000 1.158 106 G CA 1.299 46.438 45.100 0.065 0.000 0.771 106 G HN 0.362 nan 8.290 nan 0.000 0.545 107 T N 1.355 115.977 114.554 0.113 0.000 2.746 107 T HA -0.047 4.303 4.350 -0.001 0.000 0.267 107 T C 2.385 177.202 174.700 0.196 0.000 1.039 107 T CA 0.996 63.202 62.100 0.176 0.000 1.142 107 T CB -0.151 68.841 68.868 0.207 0.000 0.866 107 T HN 0.258 nan 8.240 nan 0.000 0.444 108 I N 0.553 121.222 120.570 0.165 0.000 2.226 108 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 108 I C 2.310 178.506 176.117 0.132 0.000 1.100 108 I CA 0.798 62.194 61.300 0.161 0.000 1.374 108 I CB -0.339 37.732 38.000 0.119 0.000 1.057 108 I HN 0.159 nan 8.210 nan 0.000 0.413 109 L N 1.109 122.397 121.223 0.109 0.000 2.046 109 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 109 L C 2.549 179.482 176.870 0.105 0.000 1.077 109 L CA 2.134 57.029 54.840 0.092 0.000 0.747 109 L CB -0.740 41.361 42.059 0.071 0.000 0.896 109 L HN 0.188 nan 8.230 nan 0.000 0.432 110 A N -0.853 122.047 122.820 0.134 0.000 1.898 110 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 110 A C 2.271 179.994 177.584 0.233 0.000 1.181 110 A CA 1.772 53.910 52.037 0.168 0.000 0.620 110 A CB -0.796 18.345 19.000 0.235 0.000 0.819 110 A HN 0.468 nan 8.150 nan 0.000 0.442 111 L N -0.590 120.767 121.223 0.223 0.000 2.056 111 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 111 L C 2.520 179.484 176.870 0.157 0.000 1.078 111 L CA 1.026 55.981 54.840 0.192 0.000 0.749 111 L CB -0.394 41.724 42.059 0.098 0.000 0.901 111 L HN 0.252 nan 8.230 nan 0.000 0.433 112 V N -0.183 119.810 119.914 0.132 0.000 2.358 112 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 112 V C 2.583 178.732 176.094 0.092 0.000 1.047 112 V CA 1.850 64.217 62.300 0.111 0.000 1.035 112 V CB -1.126 30.758 31.823 0.102 0.000 0.658 112 V HN 0.562 nan 8.190 nan 0.000 0.452 113 G N -0.163 108.687 108.800 0.084 0.000 2.421 113 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 113 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 113 G C 1.763 176.692 174.900 0.047 0.000 1.171 113 G CA 1.059 46.191 45.100 0.053 0.000 0.775 113 G HN 0.599 nan 8.290 nan 0.000 0.543 114 A N 0.459 123.325 122.820 0.076 0.000 1.933 114 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 114 A C 2.109 179.754 177.584 0.102 0.000 1.175 114 A CA 2.037 54.124 52.037 0.084 0.000 0.628 114 A CB -0.438 18.697 19.000 0.226 0.000 0.814 114 A HN 0.366 nan 8.150 nan 0.000 0.444 115 D N -0.283 120.187 120.400 0.118 0.000 2.117 115 D HA -0.083 4.556 4.640 -0.001 0.000 0.198 115 D C 2.092 178.425 176.300 0.055 0.000 0.982 115 D CA 1.495 55.559 54.000 0.106 0.000 0.828 115 D CB -0.370 40.508 40.800 0.130 0.000 0.967 115 D HN 0.337 nan 8.370 nan 0.000 0.464 116 G N 1.125 109.951 108.800 0.043 0.000 2.440 116 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 116 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 116 G C 1.988 176.900 174.900 0.020 0.000 1.154 116 G CA 0.558 45.668 45.100 0.016 0.000 0.767 116 G HN 0.341 nan 8.290 nan 0.000 0.552 117 I N 0.350 120.937 120.570 0.027 0.000 2.226 117 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 117 I C 2.782 178.922 176.117 0.038 0.000 1.100 117 I CA 1.409 62.726 61.300 0.029 0.000 1.374 117 I CB -0.225 37.786 38.000 0.018 0.000 1.057 117 I HN 0.249 nan 8.210 nan 0.000 0.413 118 M N 0.779 120.400 119.600 0.035 0.000 2.080 118 M HA -0.238 4.242 4.480 -0.001 0.000 0.260 118 M C 2.181 178.511 176.300 0.050 0.000 1.068 118 M CA 2.023 57.336 55.300 0.023 0.000 1.109 118 M CB 0.039 32.648 32.600 0.016 0.000 1.342 118 M HN 0.086 nan 8.290 nan 0.000 0.405 119 I N 0.251 120.862 120.570 0.068 0.000 2.353 119 I HA -0.081 4.089 4.170 -0.001 0.000 0.248 119 I C 2.675 178.880 176.117 0.147 0.000 1.119 119 I CA 1.436 62.833 61.300 0.162 0.000 1.417 119 I CB -2.301 35.770 38.000 0.118 0.000 1.078 119 I HN 0.420 nan 8.210 nan 0.000 0.421 120 G N 1.211 110.040 108.800 0.048 0.000 2.433 120 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.216 120 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.216 120 G C 1.695 176.557 174.900 -0.064 0.000 1.186 120 G CA 1.719 46.806 45.100 -0.020 0.000 0.779 120 G HN 0.463 nan 8.290 nan 0.000 0.543 121 T N -1.046 113.517 114.554 0.014 0.000 2.915 121 T HA 0.107 4.456 4.350 -0.001 0.000 0.269 121 T C 2.412 177.144 174.700 0.054 0.000 1.071 121 T CA 1.465 63.613 62.100 0.080 0.000 1.132 121 T CB -0.453 68.606 68.868 0.319 0.000 0.878 121 T HN 0.255 nan 8.240 nan 0.000 0.479 122 G N 1.692 110.533 108.800 0.069 0.000 2.421 122 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.216 122 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.216 122 G C 1.426 176.360 174.900 0.057 0.000 1.171 122 G CA 0.948 46.127 45.100 0.132 0.000 0.775 122 G HN 0.474 nan 8.290 nan 0.000 0.543 123 L N 0.794 121.872 121.223 -0.241 0.000 2.056 123 L HA 0.026 4.365 4.340 -0.001 0.000 0.207 123 L C 2.914 179.557 176.870 -0.378 0.000 1.078 123 L CA 1.342 55.777 54.840 -0.675 0.000 0.749 123 L CB -0.475 41.247 42.059 -0.561 0.000 0.901 123 L HN 0.077 nan 8.230 nan 0.000 0.433 124 V N 0.209 119.895 119.914 -0.381 0.000 2.287 124 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 124 V C 2.619 178.449 176.094 -0.440 0.000 1.053 124 V CA 1.902 63.858 62.300 -0.573 0.000 1.027 124 V CB -1.685 29.462 31.823 -1.127 0.000 0.646 124 V HN 0.639 nan 8.190 nan 0.000 0.447 125 G N -0.500 108.189 108.800 -0.185 0.000 2.422 125 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.218 125 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.218 125 G C 1.649 176.725 174.900 0.294 0.000 1.146 125 G CA 0.885 46.097 45.100 0.186 0.000 0.769 125 G HN 0.636 nan 8.290 nan 0.000 0.547 126 A N -0.126 122.889 122.820 0.325 0.000 2.172 126 A HA 0.315 4.635 4.320 -0.001 0.000 0.216 126 A C 2.077 179.673 177.584 0.020 0.000 1.154 126 A CA 0.722 52.904 52.037 0.241 0.000 0.701 126 A CB -0.147 18.993 19.000 0.233 0.000 0.789 126 A HN 0.380 nan 8.150 nan 0.000 0.465 127 L N -1.110 120.079 121.223 -0.058 0.000 2.766 127 L HA 0.110 4.449 4.340 -0.001 0.000 0.242 127 L C 0.203 177.034 176.870 -0.064 0.000 1.136 127 L CA -0.199 54.593 54.840 -0.079 0.000 0.933 127 L CB 0.149 42.116 42.059 -0.153 0.000 1.241 127 L HN 0.037 nan 8.230 nan 0.000 0.522 128 T N 0.693 115.210 114.554 -0.062 0.000 2.888 128 T HA 0.042 4.391 4.350 -0.001 0.000 0.301 128 T C 1.131 175.827 174.700 -0.007 0.000 1.001 128 T CA 0.223 62.322 62.100 -0.003 0.000 1.147 128 T CB 1.230 70.166 68.868 0.113 0.000 0.931 128 T HN 0.166 nan 8.240 nan 0.000 0.541 129 K N 1.489 121.921 120.400 0.054 0.000 2.400 129 K HA 0.133 4.452 4.320 -0.001 0.000 0.194 129 K C 0.203 176.853 176.600 0.084 0.000 1.033 129 K CA 0.176 56.513 56.287 0.083 0.000 1.021 129 K CB 0.528 33.074 32.500 0.075 0.000 0.808 129 K HN 0.316 nan 8.250 nan 0.000 0.505 130 V N 2.657 122.622 119.914 0.084 0.000 2.353 130 V HA -0.029 4.091 4.120 -0.001 0.000 0.264 130 V C 0.786 176.915 176.094 0.058 0.000 1.049 130 V CA -0.304 62.017 62.300 0.035 0.000 0.896 130 V CB 0.212 31.988 31.823 -0.077 0.000 1.025 130 V HN 0.205 nan 8.190 nan 0.000 0.475 131 Y N 4.759 125.038 120.300 -0.034 0.000 1.997 131 Y HA -0.363 4.186 4.550 -0.001 0.000 0.265 131 Y C 2.770 178.675 175.900 0.007 0.000 1.193 131 Y CA 2.460 60.529 58.100 -0.052 0.000 1.106 131 Y CB -0.620 37.906 38.460 0.110 0.000 0.940 131 Y HN 0.737 nan 8.280 nan 0.000 0.494 132 S N -1.014 114.836 115.700 0.250 0.000 2.400 132 S HA -0.228 4.241 4.470 -0.001 0.000 0.232 132 S C 1.873 176.687 174.600 0.357 0.000 1.025 132 S CA 1.427 59.793 58.200 0.276 0.000 0.993 132 S CB -1.097 62.153 63.200 0.083 0.000 0.808 132 S HN 0.438 nan 8.310 nan 0.000 0.478 133 Y N 2.213 122.629 120.300 0.193 0.000 2.509 133 Y HA 0.239 4.788 4.550 -0.001 0.000 0.293 133 Y C 2.496 178.532 175.900 0.227 0.000 1.133 133 Y CA -0.293 57.910 58.100 0.172 0.000 1.283 133 Y CB -0.662 37.910 38.460 0.187 0.000 1.001 133 Y HN 0.307 nan 8.280 nan 0.000 0.555 134 R N -0.991 119.659 120.500 0.250 0.000 2.081 134 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 134 R C 1.716 178.103 176.300 0.145 0.000 1.131 134 R CA 1.623 57.793 56.100 0.115 0.000 0.960 134 R CB -0.568 29.544 30.300 -0.313 0.000 0.856 134 R HN 0.224 nan 8.270 nan 0.000 0.436 135 F N -0.178 119.986 119.950 0.358 0.000 2.502 135 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 135 F C 2.140 178.124 175.800 0.306 0.000 1.111 135 F CA 0.453 58.644 58.000 0.318 0.000 1.445 135 F CB -0.297 38.803 39.000 0.167 0.000 1.081 135 F HN -0.210 nan 8.300 nan 0.000 0.558 136 V N -1.665 118.435 119.914 0.310 0.000 2.407 136 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 136 V C 1.959 177.998 176.094 -0.092 0.000 1.041 136 V CA 1.360 63.687 62.300 0.046 0.000 1.040 136 V CB -0.739 30.977 31.823 -0.179 0.000 0.671 136 V HN 0.379 nan 8.190 nan 0.000 0.455 137 W N -1.033 120.336 121.300 0.114 0.000 2.388 137 W HA -0.149 4.510 4.660 -0.001 0.000 0.294 137 W C 2.433 178.943 176.519 -0.015 0.000 1.212 137 W CA 1.073 58.436 57.345 0.029 0.000 1.271 137 W CB -0.527 28.944 29.460 0.019 0.000 1.126 137 W HN 0.367 nan 8.180 nan 0.000 0.535 138 W N 1.230 122.521 121.300 -0.015 0.000 2.358 138 W HA -0.215 4.444 4.660 -0.001 0.000 0.303 138 W C 2.321 178.788 176.519 -0.087 0.000 1.208 138 W CA 2.929 60.120 57.345 -0.257 0.000 1.274 138 W CB -0.649 28.603 29.460 -0.347 0.000 1.138 138 W HN -0.137 nan 8.180 nan 0.000 0.515 139 A N 0.518 123.405 122.820 0.112 0.000 1.902 139 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 139 A C 2.040 179.499 177.584 -0.208 0.000 1.181 139 A CA 2.022 53.993 52.037 -0.111 0.000 0.623 139 A CB -1.028 18.046 19.000 0.123 0.000 0.818 139 A HN 0.403 nan 8.150 nan 0.000 0.443 140 I N -0.739 119.756 120.570 -0.126 0.000 2.226 140 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 140 I C 2.823 178.874 176.117 -0.110 0.000 1.100 140 I CA 1.507 62.741 61.300 -0.111 0.000 1.374 140 I CB -0.254 37.692 38.000 -0.090 0.000 1.057 140 I HN 0.425 nan 8.210 nan 0.000 0.413 141 S N 0.156 115.777 115.700 -0.132 0.000 2.368 141 S HA -0.167 4.302 4.470 -0.001 0.000 0.224 141 S C 2.046 176.505 174.600 -0.236 0.000 1.029 141 S CA 2.119 60.231 58.200 -0.148 0.000 0.988 141 S CB -0.268 62.834 63.200 -0.164 0.000 0.838 141 S HN 0.411 nan 8.310 nan 0.000 0.462 142 T N 1.974 116.266 114.554 -0.437 0.000 2.821 142 T HA 0.069 4.418 4.350 -0.001 0.000 0.267 142 T C 2.062 176.630 174.700 -0.219 0.000 1.046 142 T CA 1.167 63.009 62.100 -0.430 0.000 1.139 142 T CB -0.630 67.772 68.868 -0.776 0.000 0.871 142 T HN 0.517 nan 8.240 nan 0.000 0.454 143 A N 1.613 124.319 122.820 -0.189 0.000 1.883 143 A HA 0.101 4.421 4.320 -0.001 0.000 0.217 143 A C 2.656 180.230 177.584 -0.017 0.000 1.186 143 A CA 1.877 53.859 52.037 -0.093 0.000 0.624 143 A CB -1.142 17.802 19.000 -0.092 0.000 0.822 143 A HN 0.507 nan 8.150 nan 0.000 0.444 144 A N -0.855 121.954 122.820 -0.019 0.000 1.933 144 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 144 A C 2.263 179.916 177.584 0.115 0.000 1.175 144 A CA 1.834 53.903 52.037 0.053 0.000 0.628 144 A CB -0.524 18.491 19.000 0.024 0.000 0.814 144 A HN 0.611 nan 8.150 nan 0.000 0.444 145 M N -0.498 119.132 119.600 0.051 0.000 2.117 145 M HA -0.099 4.381 4.480 -0.001 0.000 0.262 145 M C 1.863 178.217 176.300 0.090 0.000 1.065 145 M CA 1.611 56.964 55.300 0.089 0.000 1.114 145 M CB -0.280 32.345 32.600 0.042 0.000 1.361 145 M HN 0.430 nan 8.290 nan 0.000 0.408 146 L N -0.897 120.361 121.223 0.059 0.000 2.131 146 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 146 L C 2.519 179.457 176.870 0.115 0.000 1.092 146 L CA 1.215 56.096 54.840 0.068 0.000 0.759 146 L CB -0.976 41.104 42.059 0.035 0.000 0.903 146 L HN 0.377 nan 8.230 nan 0.000 0.435 147 Y N 0.932 121.247 120.300 0.025 0.000 2.145 147 Y HA -0.245 4.305 4.550 -0.001 0.000 0.286 147 Y C 2.356 178.309 175.900 0.089 0.000 1.145 147 Y CA 1.460 59.584 58.100 0.040 0.000 1.148 147 Y CB -0.204 38.256 38.460 0.000 0.000 0.981 147 Y HN -0.007 nan 8.280 nan 0.000 0.507 148 I N -0.137 120.420 120.570 -0.021 0.000 2.179 148 I HA -0.351 3.819 4.170 -0.001 0.000 0.242 148 I C 2.385 178.385 176.117 -0.196 0.000 1.088 148 I CA 1.492 62.709 61.300 -0.137 0.000 1.357 148 I CB -0.499 37.511 38.000 0.017 0.000 1.051 148 I HN 0.269 nan 8.210 nan 0.000 0.409 149 L N -0.683 120.483 121.223 -0.094 0.000 2.083 149 L HA -0.257 4.082 4.340 -0.001 0.000 0.209 149 L C 2.685 179.560 176.870 0.009 0.000 1.083 149 L CA 1.485 56.272 54.840 -0.088 0.000 0.752 149 L CB -0.773 41.262 42.059 -0.039 0.000 0.899 149 L HN 0.278 nan 8.230 nan 0.000 0.433 150 Y N 0.401 120.674 120.300 -0.045 0.000 2.145 150 Y HA -0.246 4.303 4.550 -0.001 0.000 0.286 150 Y C 2.462 178.419 175.900 0.095 0.000 1.145 150 Y CA 1.709 59.872 58.100 0.106 0.000 1.148 150 Y CB -0.218 38.245 38.460 0.005 0.000 0.981 150 Y HN -0.184 nan 8.280 nan 0.000 0.507 151 V N 0.530 120.427 119.914 -0.028 0.000 2.343 151 V HA -0.333 3.786 4.120 -0.001 0.000 0.247 151 V C 2.393 178.377 176.094 -0.183 0.000 1.051 151 V CA 2.078 64.302 62.300 -0.128 0.000 1.036 151 V CB -0.708 30.913 31.823 -0.337 0.000 0.654 151 V HN 0.456 nan 8.190 nan 0.000 0.451 152 L N -1.737 119.312 121.223 -0.291 0.000 2.093 152 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 152 L C 2.314 179.211 176.870 0.044 0.000 1.085 152 L CA 1.612 56.288 54.840 -0.274 0.000 0.755 152 L CB -0.511 41.373 42.059 -0.293 0.000 0.904 152 L HN 0.331 nan 8.230 nan 0.000 0.435 153 F N -0.251 119.598 119.950 -0.168 0.000 2.149 153 F HA -0.109 4.418 4.527 -0.001 0.000 0.294 153 F C 2.053 177.623 175.800 -0.383 0.000 1.095 153 F CA 1.417 59.254 58.000 -0.271 0.000 1.276 153 F CB -0.120 38.654 39.000 -0.378 0.000 1.023 153 F HN -0.154 nan 8.300 nan 0.000 0.480 154 F N -0.382 119.428 119.950 -0.233 0.000 2.262 154 F HA 0.183 4.709 4.527 -0.001 0.000 0.292 154 F C 2.511 178.219 175.800 -0.154 0.000 1.081 154 F CA 1.085 58.898 58.000 -0.312 0.000 1.355 154 F CB -1.185 37.465 39.000 -0.583 0.000 1.069 154 F HN -0.018 nan 8.300 nan 0.000 0.506 155 G N -0.216 108.651 108.800 0.112 0.000 2.496 155 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.214 155 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.214 155 G C 1.507 176.528 174.900 0.203 0.000 1.234 155 G CA 0.450 45.655 45.100 0.175 0.000 0.807 155 G HN 0.116 nan 8.290 nan 0.000 0.543 156 F N 1.915 121.809 119.950 -0.094 0.000 2.095 156 F HA -0.069 4.457 4.527 -0.001 0.000 0.298 156 F C 3.170 178.782 175.800 -0.313 0.000 1.104 156 F CA 1.553 59.411 58.000 -0.238 0.000 1.232 156 F CB -1.181 37.696 39.000 -0.205 0.000 0.987 156 F HN 0.067 nan 8.300 nan 0.000 0.475 157 T N -1.323 113.317 114.554 0.144 0.000 2.803 157 T HA -0.232 4.118 4.350 -0.001 0.000 0.269 157 T C 2.315 176.974 174.700 -0.069 0.000 1.052 157 T CA 1.586 63.758 62.100 0.120 0.000 1.136 157 T CB -0.556 68.237 68.868 -0.125 0.000 0.864 157 T HN 0.277 nan 8.240 nan 0.000 0.467 158 S N 0.619 116.265 115.700 -0.090 0.000 2.368 158 S HA -0.103 4.366 4.470 -0.001 0.000 0.224 158 S C 2.073 176.605 174.600 -0.114 0.000 1.029 158 S CA 1.335 59.484 58.200 -0.085 0.000 0.988 158 S CB -0.209 62.965 63.200 -0.044 0.000 0.838 158 S HN 0.288 nan 8.310 nan 0.000 0.462 159 K N 1.555 121.855 120.400 -0.167 0.000 2.097 159 K HA 0.159 4.478 4.320 -0.001 0.000 0.206 159 K C 1.855 178.297 176.600 -0.262 0.000 1.049 159 K CA 1.356 57.499 56.287 -0.240 0.000 0.933 159 K CB -0.784 31.485 32.500 -0.386 0.000 0.717 159 K HN 0.374 nan 8.250 nan 0.000 0.442 160 A N 0.459 123.094 122.820 -0.309 0.000 2.172 160 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 160 A C 1.484 178.995 177.584 -0.122 0.000 1.154 160 A CA 1.209 53.096 52.037 -0.250 0.000 0.701 160 A CB -0.403 18.464 19.000 -0.222 0.000 0.789 160 A HN 0.435 nan 8.150 nan 0.000 0.465 161 E N -0.201 119.936 120.200 -0.105 0.000 2.511 161 E HA 0.001 4.351 4.350 -0.001 0.000 0.196 161 E C 1.146 177.706 176.600 -0.067 0.000 1.066 161 E CA 0.464 56.821 56.400 -0.071 0.000 0.871 161 E CB 0.077 29.740 29.700 -0.062 0.000 0.863 161 E HN 0.587 nan 8.360 nan 0.000 0.520 162 S N 0.110 115.760 115.700 -0.084 0.000 2.503 162 S HA 0.118 4.587 4.470 -0.001 0.000 0.215 162 S C 0.576 175.139 174.600 -0.063 0.000 1.003 162 S CA 0.020 58.177 58.200 -0.071 0.000 0.910 162 S CB 0.288 63.439 63.200 -0.082 0.000 0.790 162 S HN 0.070 nan 8.310 nan 0.000 0.514 163 M N 1.472 121.030 119.600 -0.071 0.000 2.267 163 M HA 0.331 4.810 4.480 -0.001 0.000 0.303 163 M C 0.526 176.804 176.300 -0.037 0.000 1.164 163 M CA -0.419 54.848 55.300 -0.055 0.000 1.060 163 M CB 0.367 32.927 32.600 -0.066 0.000 1.455 163 M HN -0.101 nan 8.290 nan 0.000 0.483 164 R N 1.079 121.563 120.500 -0.026 0.000 2.784 164 R HA 0.064 4.403 4.340 -0.001 0.000 0.266 164 R C -1.713 174.576 176.300 -0.017 0.000 1.044 164 R CA -1.017 55.072 56.100 -0.018 0.000 1.151 164 R CB -0.691 29.603 30.300 -0.011 0.000 1.037 164 R HN 0.428 nan 8.270 nan 0.000 0.478 165 P HA -0.225 nan 4.420 nan 0.000 0.214 165 P C 1.003 178.296 177.300 -0.012 0.000 1.163 165 P CA 1.674 64.765 63.100 -0.014 0.000 0.889 165 P CB 0.156 31.847 31.700 -0.014 0.000 0.790 166 E N -0.447 119.745 120.200 -0.013 0.000 2.204 166 E HA -0.124 4.225 4.350 -0.001 0.000 0.195 166 E C 1.615 178.204 176.600 -0.019 0.000 0.990 166 E CA 1.357 57.747 56.400 -0.016 0.000 0.821 166 E CB -1.549 28.144 29.700 -0.012 0.000 0.750 166 E HN 0.037 nan 8.360 nan 0.000 0.477 167 V N 0.946 120.851 119.914 -0.016 0.000 2.407 167 V HA -0.103 4.016 4.120 -0.001 0.000 0.245 167 V C 2.478 178.583 176.094 0.017 0.000 1.041 167 V CA 1.628 63.917 62.300 -0.019 0.000 1.040 167 V CB -0.830 30.978 31.823 -0.026 0.000 0.671 167 V HN 0.515 nan 8.190 nan 0.000 0.455 168 A N 0.836 123.667 122.820 0.019 0.000 1.930 168 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 168 A C 2.549 180.178 177.584 0.076 0.000 1.175 168 A CA 2.183 54.259 52.037 0.066 0.000 0.627 168 A CB -0.697 18.316 19.000 0.022 0.000 0.815 168 A HN 0.666 nan 8.150 nan 0.000 0.443 169 S N -1.052 114.657 115.700 0.016 0.000 2.368 169 S HA -0.137 4.333 4.470 -0.001 0.000 0.224 169 S C 1.864 176.440 174.600 -0.040 0.000 1.029 169 S CA 1.870 60.060 58.200 -0.016 0.000 0.988 169 S CB -1.136 62.048 63.200 -0.026 0.000 0.838 169 S HN 0.444 nan 8.310 nan 0.000 0.462 170 T N 1.847 116.380 114.554 -0.036 0.000 2.746 170 T HA 0.009 4.359 4.350 -0.001 0.000 0.267 170 T C 1.288 175.937 174.700 -0.084 0.000 1.039 170 T CA 1.440 63.492 62.100 -0.081 0.000 1.142 170 T CB -0.593 68.213 68.868 -0.102 0.000 0.866 170 T HN 0.496 nan 8.240 nan 0.000 0.444 171 F N 2.214 122.092 119.950 -0.120 0.000 2.134 171 F HA -0.041 4.485 4.527 -0.001 0.000 0.299 171 F C 2.062 177.814 175.800 -0.080 0.000 1.097 171 F CA 1.209 59.152 58.000 -0.094 0.000 1.264 171 F CB -0.264 38.701 39.000 -0.058 0.000 1.001 171 F HN -0.011 nan 8.300 nan 0.000 0.479 172 K N -0.023 120.167 120.400 -0.349 0.000 2.057 172 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 172 K C 2.037 178.424 176.600 -0.356 0.000 1.049 172 K CA 1.694 57.733 56.287 -0.413 0.000 0.931 172 K CB -0.538 31.863 32.500 -0.166 0.000 0.714 172 K HN 0.222 nan 8.250 nan 0.000 0.440 173 V N 1.856 121.618 119.914 -0.252 0.000 2.307 173 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 173 V C 2.218 178.171 176.094 -0.236 0.000 1.045 173 V CA 1.569 63.751 62.300 -0.197 0.000 1.024 173 V CB -0.432 31.299 31.823 -0.152 0.000 0.651 173 V HN 0.270 nan 8.190 nan 0.000 0.449 174 L N -0.253 120.779 121.223 -0.318 0.000 2.093 174 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 174 L C 2.745 179.464 176.870 -0.252 0.000 1.085 174 L CA 1.615 56.253 54.840 -0.337 0.000 0.755 174 L CB -0.628 41.141 42.059 -0.484 0.000 0.904 174 L HN 0.293 nan 8.230 nan 0.000 0.435 175 R N 0.532 120.741 120.500 -0.485 0.000 2.081 175 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 175 R C 1.936 178.084 176.300 -0.254 0.000 1.131 175 R CA 1.713 57.519 56.100 -0.491 0.000 0.960 175 R CB -0.099 29.648 30.300 -0.921 0.000 0.856 175 R HN 0.373 nan 8.270 nan 0.000 0.436 176 N N 0.169 118.740 118.700 -0.215 0.000 2.270 176 N HA -0.096 4.643 4.740 -0.001 0.000 0.181 176 N C 1.741 177.216 175.510 -0.058 0.000 1.016 176 N CA 0.957 53.942 53.050 -0.109 0.000 0.870 176 N CB -0.174 38.258 38.487 -0.092 0.000 0.979 176 N HN 0.044 nan 8.380 nan 0.000 0.431 177 V N 0.820 120.709 119.914 -0.042 0.000 2.358 177 V HA -0.175 3.945 4.120 -0.001 0.000 0.246 177 V C 2.097 178.251 176.094 0.100 0.000 1.047 177 V CA 1.707 64.035 62.300 0.047 0.000 1.035 177 V CB -0.838 31.036 31.823 0.086 0.000 0.658 177 V HN 0.330 nan 8.190 nan 0.000 0.452 178 T N 0.022 114.603 114.554 0.046 0.000 2.674 178 T HA -0.177 4.172 4.350 -0.001 0.000 0.265 178 T C 1.978 176.590 174.700 -0.146 0.000 1.039 178 T CA 1.738 63.780 62.100 -0.097 0.000 1.150 178 T CB -0.315 68.341 68.868 -0.354 0.000 0.864 178 T HN 0.248 nan 8.240 nan 0.000 0.427 179 V N 1.321 121.146 119.914 -0.149 0.000 2.282 179 V HA -0.182 3.937 4.120 -0.001 0.000 0.249 179 V C 2.684 178.791 176.094 0.021 0.000 1.057 179 V CA 1.555 63.800 62.300 -0.092 0.000 1.032 179 V CB -0.776 30.981 31.823 -0.110 0.000 0.645 179 V HN 0.315 nan 8.190 nan 0.000 0.447 180 V N -0.388 119.546 119.914 0.034 0.000 2.307 180 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 180 V C 2.244 178.423 176.094 0.142 0.000 1.045 180 V CA 2.032 64.371 62.300 0.065 0.000 1.024 180 V CB -0.514 31.334 31.823 0.042 0.000 0.651 180 V HN 0.434 nan 8.190 nan 0.000 0.449 181 L N -1.939 119.415 121.223 0.219 0.000 2.027 181 L HA -0.142 4.197 4.340 -0.001 0.000 0.206 181 L C 2.499 179.660 176.870 0.485 0.000 1.074 181 L CA 1.681 56.711 54.840 0.317 0.000 0.745 181 L CB -0.645 41.642 42.059 0.380 0.000 0.898 181 L HN 0.373 nan 8.230 nan 0.000 0.433 182 W N 0.759 122.154 121.300 0.159 0.000 2.358 182 W HA -0.195 4.465 4.660 -0.001 0.000 0.303 182 W C 3.148 179.761 176.519 0.156 0.000 1.208 182 W CA 1.483 58.899 57.345 0.118 0.000 1.274 182 W CB -1.195 28.235 29.460 -0.051 0.000 1.138 182 W HN 0.273 nan 8.180 nan 0.000 0.515 183 S N -0.078 115.816 115.700 0.323 0.000 2.419 183 S HA -0.133 4.336 4.470 -0.001 0.000 0.235 183 S C 1.918 176.641 174.600 0.205 0.000 1.019 183 S CA 1.310 59.633 58.200 0.204 0.000 0.982 183 S CB -0.795 62.477 63.200 0.119 0.000 0.789 183 S HN 0.135 nan 8.310 nan 0.000 0.490 184 A N 0.364 123.310 122.820 0.210 0.000 1.968 184 A HA 0.148 4.467 4.320 -0.001 0.000 0.217 184 A C 1.864 179.532 177.584 0.139 0.000 1.169 184 A CA 0.874 52.983 52.037 0.120 0.000 0.638 184 A CB -0.970 18.039 19.000 0.014 0.000 0.812 184 A HN 0.557 nan 8.150 nan 0.000 0.446 185 Y N 0.845 121.213 120.300 0.113 0.000 2.114 185 Y HA -0.172 4.377 4.550 -0.001 0.000 0.282 185 Y C 0.037 176.140 175.900 0.339 0.000 1.165 185 Y CA 2.304 60.529 58.100 0.207 0.000 1.148 185 Y CB -1.458 37.011 38.460 0.014 0.000 0.972 185 Y HN 0.342 nan 8.280 nan 0.000 0.504 186 P HA -0.139 nan 4.420 nan 0.000 0.218 186 P C 1.704 179.445 177.300 0.735 0.000 1.148 186 P CA 1.776 65.220 63.100 0.573 0.000 0.822 186 P CB -0.054 31.790 31.700 0.240 0.000 0.784 187 V N 0.324 120.508 119.914 0.450 0.000 2.307 187 V HA -0.177 3.942 4.120 -0.001 0.000 0.245 187 V C 2.877 179.118 176.094 0.245 0.000 1.045 187 V CA 1.636 64.132 62.300 0.326 0.000 1.024 187 V CB -1.271 30.664 31.823 0.186 0.000 0.651 187 V HN -0.065 nan 8.190 nan 0.000 0.449 188 V N -1.186 118.820 119.914 0.153 0.000 2.332 188 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 188 V C 2.023 178.221 176.094 0.174 0.000 1.055 188 V CA 2.435 64.721 62.300 -0.023 0.000 1.038 188 V CB -0.760 30.793 31.823 -0.451 0.000 0.651 188 V HN 0.756 nan 8.190 nan 0.000 0.450 189 W N 0.097 121.555 121.300 0.265 0.000 2.355 189 W HA -0.233 4.426 4.660 -0.001 0.000 0.309 189 W C 2.288 178.932 176.519 0.207 0.000 1.206 189 W CA 1.817 59.400 57.345 0.398 0.000 1.284 189 W CB -0.237 29.596 29.460 0.622 0.000 1.145 189 W HN 0.191 nan 8.180 nan 0.000 0.502 190 L N 1.321 122.881 121.223 0.562 0.000 2.042 190 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 190 L C 2.243 179.205 176.870 0.153 0.000 1.076 190 L CA 2.454 57.418 54.840 0.206 0.000 0.749 190 L CB -0.843 41.166 42.059 -0.083 0.000 0.893 190 L HN 0.306 nan 8.230 nan 0.000 0.432 191 I N -3.906 116.734 120.570 0.117 0.000 3.603 191 I HA 0.330 4.499 4.170 -0.001 0.000 0.297 191 I C 1.305 177.454 176.117 0.053 0.000 1.269 191 I CA 0.278 61.617 61.300 0.066 0.000 1.361 191 I CB -0.888 37.132 38.000 0.034 0.000 1.063 191 I HN 0.134 nan 8.210 nan 0.000 0.448 192 G N 1.373 110.199 108.800 0.044 0.000 2.509 192 G HA2 0.197 4.156 3.960 -0.001 0.000 0.269 192 G HA3 0.197 4.156 3.960 -0.001 0.000 0.269 192 G C 1.045 175.949 174.900 0.007 0.000 1.416 192 G CA 0.328 45.436 45.100 0.014 0.000 1.052 192 G HN 0.315 nan 8.290 nan 0.000 0.542 193 S N -0.884 114.819 115.700 0.006 0.000 2.419 193 S HA -0.127 4.342 4.470 -0.001 0.000 0.235 193 S C 1.784 176.360 174.600 -0.039 0.000 1.019 193 S CA 2.028 60.234 58.200 0.011 0.000 0.982 193 S CB -0.234 62.986 63.200 0.033 0.000 0.789 193 S HN 0.498 nan 8.310 nan 0.000 0.490 194 E N 1.568 121.595 120.200 -0.288 0.000 2.216 194 E HA 0.250 4.599 4.350 -0.001 0.000 0.192 194 E C 1.673 177.800 176.600 -0.788 0.000 0.988 194 E CA 0.889 56.846 56.400 -0.738 0.000 0.834 194 E CB -0.541 28.088 29.700 -1.786 0.000 0.772 194 E HN 0.647 nan 8.360 nan 0.000 0.479 195 G N -0.266 108.315 108.800 -0.365 0.000 3.198 195 G HA2 0.336 4.295 3.960 -0.001 0.000 0.203 195 G HA3 0.336 4.295 3.960 -0.001 0.000 0.203 195 G C 1.060 176.202 174.900 0.403 0.000 1.950 195 G CA 0.107 45.239 45.100 0.053 0.000 0.798 195 G HN 0.208 nan 8.290 nan 0.000 0.720 196 A N -0.511 122.525 122.820 0.361 0.000 2.209 196 A HA 0.399 4.718 4.320 -0.001 0.000 0.212 196 A C 1.990 179.714 177.584 0.233 0.000 1.158 196 A CA 1.559 53.773 52.037 0.295 0.000 0.742 196 A CB -0.904 18.168 19.000 0.120 0.000 0.790 196 A HN 2.149 nan 8.150 nan 0.000 0.472 197 G N -0.685 108.226 108.800 0.185 0.000 2.225 197 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.267 197 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.267 197 G C 0.693 175.640 174.900 0.078 0.000 1.024 197 G CA 0.757 45.931 45.100 0.123 0.000 0.784 197 G HN 0.502 nan 8.290 nan 0.000 0.507 198 I N -0.816 119.793 120.570 0.064 0.000 2.296 198 I HA 0.026 4.196 4.170 -0.001 0.000 0.242 198 I C 1.463 177.594 176.117 0.023 0.000 1.087 198 I CA 0.566 61.888 61.300 0.038 0.000 1.393 198 I CB -0.180 37.836 38.000 0.027 0.000 1.093 198 I HN 0.065 nan 8.210 nan 0.000 0.421 199 V N 3.114 123.037 119.914 0.016 0.000 2.530 199 V HA 0.160 4.279 4.120 -0.001 0.000 0.282 199 V C -2.140 173.961 176.094 0.012 0.000 1.048 199 V CA -1.359 60.941 62.300 0.000 0.000 0.997 199 V CB 0.390 32.197 31.823 -0.026 0.000 0.987 199 V HN 0.057 nan 8.190 nan 0.000 0.477 200 P HA 0.078 nan 4.420 nan 0.000 0.269 200 P C 0.691 178.021 177.300 0.050 0.000 1.209 200 P CA -0.396 62.724 63.100 0.033 0.000 0.776 200 P CB 0.636 32.359 31.700 0.037 0.000 0.876 201 L N 4.084 125.351 121.223 0.074 0.000 2.043 201 L HA -0.266 4.073 4.340 -0.001 0.000 0.212 201 L C 1.784 178.744 176.870 0.150 0.000 1.075 201 L CA 2.284 57.197 54.840 0.121 0.000 0.752 201 L CB -1.443 40.699 42.059 0.139 0.000 0.891 201 L HN 0.503 nan 8.230 nan 0.000 0.432 202 N N -0.813 117.977 118.700 0.150 0.000 2.084 202 N HA -0.235 4.504 4.740 -0.001 0.000 0.190 202 N C 1.924 177.536 175.510 0.171 0.000 1.030 202 N CA 1.885 55.068 53.050 0.223 0.000 0.849 202 N CB -0.660 37.953 38.487 0.211 0.000 1.012 202 N HN 0.451 nan 8.380 nan 0.000 0.423 203 I N 0.866 121.473 120.570 0.061 0.000 2.315 203 I HA -0.203 3.967 4.170 -0.001 0.000 0.248 203 I C 2.760 178.802 176.117 -0.125 0.000 1.117 203 I CA 1.201 62.461 61.300 -0.068 0.000 1.404 203 I CB -0.397 37.571 38.000 -0.054 0.000 1.071 203 I HN 0.373 nan 8.210 nan 0.000 0.419 204 E N 0.960 121.127 120.200 -0.053 0.000 2.085 204 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 204 E C 1.993 178.569 176.600 -0.040 0.000 0.994 204 E CA 1.992 58.336 56.400 -0.092 0.000 0.801 204 E CB 0.035 29.737 29.700 0.002 0.000 0.743 204 E HN 0.351 nan 8.360 nan 0.000 0.453 205 T N 1.435 116.038 114.554 0.081 0.000 2.788 205 T HA -0.152 4.197 4.350 -0.001 0.000 0.268 205 T C 1.729 176.449 174.700 0.033 0.000 1.044 205 T CA 1.147 63.341 62.100 0.157 0.000 1.139 205 T CB -0.295 68.697 68.868 0.206 0.000 0.867 205 T HN 0.181 nan 8.240 nan 0.000 0.454 206 L N 1.075 122.126 121.223 -0.286 0.000 2.046 206 L HA 0.025 4.364 4.340 -0.001 0.000 0.208 206 L C 2.060 178.709 176.870 -0.369 0.000 1.077 206 L CA 1.613 56.029 54.840 -0.706 0.000 0.747 206 L CB -0.792 40.526 42.059 -1.236 0.000 0.896 206 L HN 0.248 nan 8.230 nan 0.000 0.432 207 L N -1.828 119.222 121.223 -0.288 0.000 2.027 207 L HA -0.181 4.158 4.340 -0.001 0.000 0.206 207 L C 2.464 179.231 176.870 -0.172 0.000 1.074 207 L CA 1.139 55.816 54.840 -0.272 0.000 0.745 207 L CB -0.707 41.136 42.059 -0.361 0.000 0.898 207 L HN 0.194 nan 8.230 nan 0.000 0.433 208 F N -0.639 119.273 119.950 -0.063 0.000 2.234 208 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 208 F C 2.537 178.415 175.800 0.130 0.000 1.087 208 F CA 1.078 59.092 58.000 0.023 0.000 1.340 208 F CB -0.486 38.626 39.000 0.186 0.000 1.031 208 F HN 0.063 nan 8.300 nan 0.000 0.500 209 M N -0.360 119.425 119.600 0.310 0.000 2.132 209 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 209 M C 2.094 178.460 176.300 0.109 0.000 1.065 209 M CA 1.537 56.992 55.300 0.259 0.000 1.122 209 M CB -0.562 32.168 32.600 0.216 0.000 1.365 209 M HN 0.014 nan 8.290 nan 0.000 0.411 210 V N 1.211 121.136 119.914 0.018 0.000 2.343 210 V HA -0.291 3.828 4.120 -0.001 0.000 0.247 210 V C 2.537 178.650 176.094 0.032 0.000 1.051 210 V CA 1.543 63.836 62.300 -0.012 0.000 1.036 210 V CB -0.711 31.062 31.823 -0.084 0.000 0.654 210 V HN 0.484 nan 8.190 nan 0.000 0.451 211 L N -0.504 120.732 121.223 0.022 0.000 2.056 211 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 211 L C 2.366 179.365 176.870 0.215 0.000 1.078 211 L CA 1.417 56.283 54.840 0.045 0.000 0.749 211 L CB -0.710 41.196 42.059 -0.255 0.000 0.901 211 L HN 0.310 nan 8.230 nan 0.000 0.433 212 D N -0.173 120.396 120.400 0.281 0.000 2.097 212 D HA -0.143 4.497 4.640 -0.001 0.000 0.195 212 D C 2.359 178.775 176.300 0.193 0.000 0.989 212 D CA 1.227 55.419 54.000 0.321 0.000 0.827 212 D CB -0.202 40.851 40.800 0.422 0.000 0.966 212 D HN 0.067 nan 8.370 nan 0.000 0.456 213 V N 0.972 120.956 119.914 0.118 0.000 2.295 213 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 213 V C 2.546 178.720 176.094 0.134 0.000 1.049 213 V CA 1.773 64.121 62.300 0.082 0.000 1.024 213 V CB -0.654 31.188 31.823 0.031 0.000 0.648 213 V HN 0.127 nan 8.190 nan 0.000 0.447 214 S N 0.484 116.265 115.700 0.135 0.000 2.359 214 S HA -0.200 4.269 4.470 -0.001 0.000 0.224 214 S C 2.147 176.883 174.600 0.227 0.000 1.035 214 S CA 1.542 59.838 58.200 0.159 0.000 1.018 214 S CB -0.573 62.705 63.200 0.130 0.000 0.876 214 S HN 0.664 nan 8.310 nan 0.000 0.448 215 A N 0.810 123.773 122.820 0.238 0.000 2.121 215 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 215 A C 1.978 179.686 177.584 0.206 0.000 1.154 215 A CA 1.156 53.351 52.037 0.265 0.000 0.679 215 A CB -0.122 19.019 19.000 0.235 0.000 0.795 215 A HN 0.456 nan 8.150 nan 0.000 0.458 216 K N -1.530 118.999 120.400 0.215 0.000 2.309 216 K HA 0.171 4.491 4.320 -0.001 0.000 0.210 216 K C 1.708 178.528 176.600 0.367 0.000 1.114 216 K CA 0.807 57.230 56.287 0.225 0.000 0.912 216 K CB 0.000 32.615 32.500 0.191 0.000 1.198 216 K HN 0.162 nan 8.250 nan 0.000 0.471 217 V N 1.249 121.350 119.914 0.312 0.000 2.407 217 V HA -0.089 4.030 4.120 -0.001 0.000 0.245 217 V C 2.283 178.610 176.094 0.388 0.000 1.041 217 V CA 2.175 64.690 62.300 0.358 0.000 1.040 217 V CB -0.769 31.140 31.823 0.143 0.000 0.671 217 V HN 0.503 nan 8.190 nan 0.000 0.455 218 G N -0.349 108.620 108.800 0.282 0.000 2.433 218 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.216 218 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.216 218 G C 1.571 176.631 174.900 0.266 0.000 1.186 218 G CA 1.104 46.344 45.100 0.235 0.000 0.779 218 G HN 0.445 nan 8.290 nan 0.000 0.543 219 F N 2.485 122.520 119.950 0.141 0.000 2.091 219 F HA -0.059 4.468 4.527 -0.001 0.000 0.299 219 F C 2.601 178.435 175.800 0.058 0.000 1.103 219 F CA 1.940 59.999 58.000 0.097 0.000 1.228 219 F CB -0.617 38.460 39.000 0.128 0.000 0.984 219 F HN 0.123 nan 8.300 nan 0.000 0.477 220 G N 0.741 109.822 108.800 0.468 0.000 2.446 220 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 220 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 220 G C 1.801 176.640 174.900 -0.102 0.000 1.168 220 G CA 1.221 46.383 45.100 0.104 0.000 0.771 220 G HN 0.457 nan 8.290 nan 0.000 0.551 221 L N 0.052 121.429 121.223 0.256 0.000 2.017 221 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 221 L C 2.905 179.797 176.870 0.037 0.000 1.073 221 L CA 0.800 55.785 54.840 0.241 0.000 0.745 221 L CB -0.428 41.811 42.059 0.301 0.000 0.894 221 L HN 0.205 nan 8.230 nan 0.000 0.432 222 I N -0.514 120.040 120.570 -0.025 0.000 2.127 222 I HA -0.338 3.832 4.170 -0.001 0.000 0.241 222 I C 2.519 178.512 176.117 -0.207 0.000 1.075 222 I CA 1.197 62.428 61.300 -0.115 0.000 1.334 222 I CB -0.328 37.568 38.000 -0.173 0.000 1.040 222 I HN 0.289 nan 8.210 nan 0.000 0.405 223 L N 1.091 122.120 121.223 -0.324 0.000 2.005 223 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 223 L C 2.337 178.974 176.870 -0.388 0.000 1.072 223 L CA 2.117 56.718 54.840 -0.399 0.000 0.744 223 L CB -0.795 40.982 42.059 -0.471 0.000 0.895 223 L HN 0.249 nan 8.230 nan 0.000 0.433 224 L N -0.379 120.594 121.223 -0.418 0.000 2.465 224 L HA -0.100 4.240 4.340 -0.001 0.000 0.224 224 L C 2.482 179.232 176.870 -0.200 0.000 1.145 224 L CA 0.455 54.998 54.840 -0.495 0.000 0.834 224 L CB -0.426 41.205 42.059 -0.713 0.000 0.944 224 L HN 0.295 nan 8.230 nan 0.000 0.451 225 R N 0.222 120.664 120.500 -0.097 0.000 2.300 225 R HA 0.028 4.367 4.340 -0.001 0.000 0.199 225 R C 1.047 177.349 176.300 0.003 0.000 0.920 225 R CA 0.134 56.245 56.100 0.018 0.000 1.046 225 R CB 0.406 30.739 30.300 0.056 0.000 0.984 225 R HN 0.352 nan 8.270 nan 0.000 0.493 226 S N -0.959 114.698 115.700 -0.071 0.000 2.652 226 S HA 0.163 4.632 4.470 -0.001 0.000 0.270 226 S C 0.648 175.256 174.600 0.013 0.000 1.243 226 S CA -0.805 57.362 58.200 -0.054 0.000 0.999 226 S CB 1.874 64.998 63.200 -0.126 0.000 0.973 226 S HN 0.284 nan 8.310 nan 0.000 0.544 227 R N 0.290 120.828 120.500 0.063 0.000 2.310 227 R HA 0.232 4.571 4.340 -0.001 0.000 0.202 227 R C 1.795 178.183 176.300 0.147 0.000 0.933 227 R CA 0.628 56.844 56.100 0.193 0.000 1.054 227 R CB -0.702 29.658 30.300 0.099 0.000 0.985 227 R HN 0.830 nan 8.270 nan 0.000 0.489 228 A N 1.059 123.864 122.820 -0.026 0.000 2.119 228 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 228 A C 1.887 179.338 177.584 -0.222 0.000 1.153 228 A CA 0.732 52.706 52.037 -0.105 0.000 0.692 228 A CB -0.449 18.453 19.000 -0.163 0.000 0.799 228 A HN 0.556 nan 8.150 nan 0.000 0.458 229 I N -5.029 115.327 120.570 -0.357 0.000 3.428 229 I HA 0.234 4.404 4.170 -0.001 0.000 0.286 229 I C -0.190 175.792 176.117 -0.225 0.000 1.287 229 I CA -0.222 60.765 61.300 -0.522 0.000 1.396 229 I CB -0.202 37.387 38.000 -0.685 0.000 1.062 229 I HN 0.017 nan 8.210 nan 0.000 0.471 230 F N 2.820 122.783 119.950 0.020 0.000 2.410 230 F HA 0.586 5.113 4.527 -0.000 0.000 0.348 230 F C 1.518 177.359 175.800 0.068 0.000 1.106 230 F CA -0.276 57.762 58.000 0.064 0.000 1.163 230 F CB 0.854 39.875 39.000 0.035 0.000 1.129 230 F HN -0.049 nan 8.300 nan 0.000 0.516 231 G N 0.000 108.948 108.800 0.246 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 231 G CA 0.000 45.194 45.100 0.157 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925