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 1vk0_1_E DATA FIRST_RESID 1 DATA SEQUENCE SASFDGPKFK XTDGSYVQTK TIDVGSSTDI SPYLSLIRED SILNGNRAVI DATA SEQUENCE FDVYWDVGFX XXXXXTKTSG WSLSSVKLST RNLCLFLRLP KPFHDNLKDL DATA SEQUENCE YRFFASKFVT FVGVQIEEDL DLLRENHGLV IRNAINVGKL AAEARGTLVL DATA SEQUENCE EFLGTRELAH RVLWSDLGQL DSIEAKWEKA GPEEQLEAAA IEGWLIVNVW DATA SEQUENCE DQLSDE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.023 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 2 A N 2.135 124.900 122.820 -0.092 0.000 2.548 2 A HA 0.570 4.889 4.320 -0.000 0.000 0.247 2 A C 0.614 178.146 177.584 -0.088 0.000 1.067 2 A CA 0.586 52.497 52.037 -0.209 0.000 0.757 2 A CB -0.519 18.106 19.000 -0.625 0.000 0.996 2 A HN 1.577 nan 8.150 nan 0.000 0.504 3 S N 1.514 117.275 115.700 0.101 0.000 2.607 3 S HA 0.681 5.151 4.470 -0.000 0.000 0.273 3 S C -0.620 174.224 174.600 0.407 0.000 1.148 3 S CA -0.702 57.647 58.200 0.249 0.000 0.833 3 S CB 0.774 64.063 63.200 0.148 0.000 1.130 3 S HN 0.460 nan 8.310 nan 0.000 0.470 4 F N 2.288 122.322 119.950 0.140 0.000 2.605 4 F HA 0.217 4.744 4.527 -0.000 0.000 0.352 4 F C 0.679 176.520 175.800 0.069 0.000 1.236 4 F CA -0.745 57.336 58.000 0.135 0.000 1.267 4 F CB 0.152 39.227 39.000 0.125 0.000 1.632 4 F HN 0.704 nan 8.300 nan 0.000 0.639 5 D N -0.170 120.305 120.400 0.124 0.000 2.460 5 D HA 0.143 4.783 4.640 -0.000 0.000 0.229 5 D C 0.923 177.223 176.300 0.001 0.000 1.170 5 D CA -0.167 53.865 54.000 0.054 0.000 0.827 5 D CB -0.079 40.743 40.800 0.037 0.000 0.973 5 D HN 0.343 nan 8.370 nan 0.000 0.496 6 G N 0.293 109.093 108.800 -0.001 0.000 2.510 6 G HA2 0.462 4.422 3.960 -0.000 0.000 0.280 6 G HA3 0.462 4.422 3.960 -0.000 0.000 0.280 6 G C -2.416 172.439 174.900 -0.076 0.000 1.386 6 G CA -1.432 43.645 45.100 -0.037 0.000 1.047 6 G HN 0.017 nan 8.290 nan 0.000 0.527 7 P HA 0.141 nan 4.420 nan 0.000 0.266 7 P C -0.419 176.572 177.300 -0.515 0.000 1.193 7 P CA 0.259 63.145 63.100 -0.356 0.000 0.770 7 P CB 0.593 32.047 31.700 -0.411 0.000 0.836 8 K N 2.502 122.559 120.400 -0.572 0.000 2.164 8 K HA 0.549 4.869 4.320 -0.000 0.000 0.258 8 K C -1.228 175.024 176.600 -0.581 0.000 0.951 8 K CA -0.531 55.545 56.287 -0.352 0.000 0.844 8 K CB 0.581 32.993 32.500 -0.146 0.000 1.099 8 K HN 0.230 nan 8.250 nan 0.000 0.435 9 F N 2.004 122.045 119.950 0.151 0.000 2.551 9 F HA 0.434 4.961 4.527 -0.000 0.000 0.316 9 F C 0.410 176.140 175.800 -0.118 0.000 1.089 9 F CA -0.835 57.194 58.000 0.048 0.000 0.915 9 F CB 1.737 40.729 39.000 -0.013 0.000 1.186 9 F HN 0.336 nan 8.300 nan 0.000 0.456 13 D N 2.379 122.760 120.400 -0.032 0.000 2.340 13 D HA 0.355 4.995 4.640 -0.000 0.000 0.220 13 D C 1.804 178.092 176.300 -0.021 0.000 1.039 13 D CA 0.988 55.033 54.000 0.074 0.000 0.866 13 D CB -0.417 40.551 40.800 0.280 0.000 0.913 13 D HN 1.067 nan 8.370 nan 0.000 0.523 14 G N 0.312 109.022 108.800 -0.150 0.000 2.199 14 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 14 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 14 G C 0.499 175.270 174.900 -0.215 0.000 0.982 14 G CA 0.517 45.514 45.100 -0.172 0.000 0.632 14 G HN 0.809 nan 8.290 nan 0.000 0.529 15 S N -0.582 115.008 115.700 -0.182 0.000 2.589 15 S HA 0.602 5.072 4.470 -0.000 0.000 0.265 15 S C -0.320 174.093 174.600 -0.311 0.000 1.342 15 S CA -0.153 57.977 58.200 -0.116 0.000 1.005 15 S CB 1.185 64.397 63.200 0.020 0.000 0.909 15 S HN 0.501 nan 8.310 nan 0.000 0.555 16 Y N -0.277 119.992 120.300 -0.051 0.000 2.331 16 Y HA 0.468 5.018 4.550 -0.000 0.000 0.334 16 Y C -0.301 175.594 175.900 -0.007 0.000 0.960 16 Y CA -0.882 57.190 58.100 -0.047 0.000 1.130 16 Y CB 1.749 40.191 38.460 -0.031 0.000 1.164 16 Y HN 0.518 nan 8.280 nan 0.000 0.458 17 V N 4.856 124.852 119.914 0.136 0.000 2.432 17 V HA 0.213 4.333 4.120 -0.000 0.000 0.275 17 V C -0.234 175.992 176.094 0.220 0.000 1.043 17 V CA -0.689 61.722 62.300 0.185 0.000 0.925 17 V CB 1.094 33.039 31.823 0.204 0.000 0.985 17 V HN 0.702 nan 8.190 nan 0.000 0.466 18 Q N 2.893 122.811 119.800 0.196 0.000 2.256 18 Q HA 0.468 4.808 4.340 -0.000 0.000 0.254 18 Q C 0.247 176.460 176.000 0.355 0.000 0.916 18 Q CA -0.309 55.622 55.803 0.213 0.000 0.932 18 Q CB 1.698 30.549 28.738 0.189 0.000 1.207 18 Q HN 0.924 nan 8.270 nan 0.000 0.426 19 T N -0.490 114.256 114.554 0.320 0.000 2.950 19 T HA 0.714 5.064 4.350 -0.000 0.000 0.288 19 T C -0.718 174.100 174.700 0.196 0.000 1.035 19 T CA -0.917 61.403 62.100 0.366 0.000 1.028 19 T CB 1.829 70.891 68.868 0.322 0.000 1.109 19 T HN 0.353 nan 8.240 nan 0.000 0.514 20 K N 0.499 120.893 120.400 -0.010 0.000 2.513 20 K HA 0.588 4.908 4.320 -0.000 0.000 0.251 20 K C -1.317 175.171 176.600 -0.186 0.000 0.939 20 K CA -0.336 55.751 56.287 -0.334 0.000 0.793 20 K CB 2.121 34.016 32.500 -1.008 0.000 1.241 20 K HN 0.796 nan 8.250 nan 0.000 0.431 21 T N 4.594 119.054 114.554 -0.156 0.000 2.807 21 T HA 0.610 4.960 4.350 -0.000 0.000 0.279 21 T C -0.467 174.137 174.700 -0.160 0.000 0.993 21 T CA -0.524 61.536 62.100 -0.066 0.000 0.970 21 T CB 0.412 69.260 68.868 -0.034 0.000 0.950 21 T HN 0.441 nan 8.240 nan 0.000 0.441 22 I N 2.441 122.926 120.570 -0.142 0.000 2.466 22 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 22 I C -0.569 175.488 176.117 -0.100 0.000 1.026 22 I CA -0.892 60.293 61.300 -0.192 0.000 1.078 22 I CB 2.006 39.825 38.000 -0.301 0.000 1.249 22 I HN 0.456 nan 8.210 nan 0.000 0.429 23 D N 6.408 126.756 120.400 -0.086 0.000 2.365 23 D HA 0.220 4.860 4.640 -0.000 0.000 0.237 23 D C -0.518 175.746 176.300 -0.060 0.000 1.190 23 D CA -0.128 53.841 54.000 -0.051 0.000 0.867 23 D CB 1.170 41.947 40.800 -0.039 0.000 1.050 23 D HN 0.059 nan 8.370 nan 0.000 0.491 24 V N 3.698 123.578 119.914 -0.058 0.000 2.530 24 V HA 0.553 4.673 4.120 -0.000 0.000 0.282 24 V C 1.341 177.420 176.094 -0.024 0.000 1.048 24 V CA -0.199 62.065 62.300 -0.061 0.000 0.997 24 V CB 1.241 33.010 31.823 -0.089 0.000 0.987 24 V HN 0.596 nan 8.190 nan 0.000 0.477 25 G N 2.647 111.430 108.800 -0.029 0.000 2.940 25 G HA2 0.346 4.306 3.960 -0.000 0.000 0.164 25 G HA3 0.346 4.306 3.960 -0.000 0.000 0.164 25 G C 0.990 175.870 174.900 -0.034 0.000 1.326 25 G CA 0.384 45.471 45.100 -0.022 0.000 1.020 25 G HN 0.748 nan 8.290 nan 0.000 0.586 26 S N -1.157 114.441 115.700 -0.171 0.000 2.527 26 S HA 0.018 4.488 4.470 -0.000 0.000 0.222 26 S C 1.778 176.264 174.600 -0.191 0.000 0.985 26 S CA 1.284 59.236 58.200 -0.413 0.000 0.921 26 S CB 0.094 62.791 63.200 -0.838 0.000 0.772 26 S HN 0.876 nan 8.310 nan 0.000 0.529 27 S N -0.026 115.607 115.700 -0.113 0.000 2.589 27 S HA 0.178 4.647 4.470 -0.000 0.000 0.235 27 S C 0.453 175.027 174.600 -0.043 0.000 1.051 27 S CA -0.254 57.904 58.200 -0.070 0.000 0.978 27 S CB -0.664 62.496 63.200 -0.066 0.000 0.929 27 S HN 0.297 nan 8.310 nan 0.000 0.523 28 T N 3.940 118.467 114.554 -0.045 0.000 2.891 28 T HA 0.077 4.427 4.350 -0.000 0.000 0.296 28 T C -0.539 174.147 174.700 -0.024 0.000 1.025 28 T CA 0.604 62.681 62.100 -0.038 0.000 1.149 28 T CB 0.097 68.931 68.868 -0.056 0.000 1.007 28 T HN 0.299 nan 8.240 nan 0.000 0.528 29 D N 2.516 122.913 120.400 -0.005 0.000 2.396 29 D HA 0.191 4.830 4.640 -0.000 0.000 0.225 29 D C 1.164 177.485 176.300 0.035 0.000 1.121 29 D CA -0.878 53.128 54.000 0.010 0.000 0.853 29 D CB 0.280 41.090 40.800 0.017 0.000 1.043 29 D HN 0.604 nan 8.370 nan 0.000 0.500 30 I N 0.524 121.099 120.570 0.008 0.000 3.603 30 I HA 0.041 4.211 4.170 -0.000 0.000 0.297 30 I C 1.808 177.951 176.117 0.043 0.000 1.269 30 I CA -0.359 60.956 61.300 0.024 0.000 1.361 30 I CB 0.080 38.038 38.000 -0.071 0.000 1.063 30 I HN 0.078 nan 8.210 nan 0.000 0.448 31 S N 2.444 118.151 115.700 0.012 0.000 2.407 31 S HA -0.171 4.299 4.470 -0.000 0.000 0.244 31 S C -0.287 174.310 174.600 -0.004 0.000 1.077 31 S CA 2.807 61.007 58.200 0.001 0.000 1.159 31 S CB -1.159 62.046 63.200 0.008 0.000 1.045 31 S HN 0.439 nan 8.310 nan 0.000 0.438 32 P HA -0.019 nan 4.420 nan 0.000 0.219 32 P C 0.611 177.789 177.300 -0.203 0.000 1.150 32 P CA 1.005 64.027 63.100 -0.130 0.000 0.814 32 P CB -0.053 31.519 31.700 -0.213 0.000 0.787 33 Y N -0.951 119.345 120.300 -0.008 0.000 2.286 33 Y HA -0.032 4.518 4.550 -0.000 0.000 0.293 33 Y C 2.252 178.154 175.900 0.004 0.000 1.124 33 Y CA 0.749 58.876 58.100 0.044 0.000 1.178 33 Y CB -1.115 37.302 38.460 -0.072 0.000 1.010 33 Y HN -0.187 nan 8.280 nan 0.000 0.536 34 L N -1.105 120.092 121.223 -0.044 0.000 2.046 34 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 34 L C 2.399 179.217 176.870 -0.087 0.000 1.077 34 L CA 1.385 56.014 54.840 -0.352 0.000 0.747 34 L CB -0.715 40.997 42.059 -0.578 0.000 0.896 34 L HN 0.118 nan 8.230 nan 0.000 0.432 35 S N 0.155 115.858 115.700 0.004 0.000 2.370 35 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 35 S C 1.991 176.628 174.600 0.062 0.000 1.033 35 S CA 1.265 59.504 58.200 0.065 0.000 1.011 35 S CB -0.312 62.909 63.200 0.035 0.000 0.852 35 S HN 0.289 nan 8.310 nan 0.000 0.457 36 L N 0.876 122.124 121.223 0.042 0.000 2.093 36 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 36 L C 2.199 179.072 176.870 0.006 0.000 1.085 36 L CA 0.734 55.588 54.840 0.024 0.000 0.755 36 L CB -0.474 41.626 42.059 0.068 0.000 0.904 36 L HN 0.293 nan 8.230 nan 0.000 0.435 37 I N -0.199 120.411 120.570 0.067 0.000 2.179 37 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 37 I C 2.720 178.921 176.117 0.141 0.000 1.088 37 I CA 1.452 62.801 61.300 0.083 0.000 1.357 37 I CB -1.048 37.026 38.000 0.124 0.000 1.051 37 I HN 0.359 nan 8.210 nan 0.000 0.409 38 R N 0.889 121.525 120.500 0.227 0.000 2.073 38 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 38 R C 2.245 178.619 176.300 0.124 0.000 1.134 38 R CA 1.827 58.075 56.100 0.247 0.000 0.952 38 R CB -0.240 30.270 30.300 0.350 0.000 0.850 38 R HN 0.412 nan 8.270 nan 0.000 0.433 39 E N 0.345 120.600 120.200 0.092 0.000 2.070 39 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 39 E C 1.488 178.097 176.600 0.016 0.000 1.004 39 E CA 2.084 58.510 56.400 0.042 0.000 0.805 39 E CB -0.228 29.487 29.700 0.024 0.000 0.744 39 E HN 0.326 nan 8.360 nan 0.000 0.451 40 D N -0.407 119.993 120.400 -0.000 0.000 2.144 40 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 40 D C 2.026 178.329 176.300 0.005 0.000 0.984 40 D CA 1.374 55.365 54.000 -0.015 0.000 0.834 40 D CB -0.210 40.555 40.800 -0.057 0.000 0.955 40 D HN 0.105 nan 8.370 nan 0.000 0.465 41 S N -0.932 114.779 115.700 0.017 0.000 2.343 41 S HA -0.140 4.330 4.470 -0.000 0.000 0.219 41 S C 2.094 176.697 174.600 0.004 0.000 1.033 41 S CA 1.222 59.428 58.200 0.009 0.000 1.014 41 S CB -0.463 62.731 63.200 -0.009 0.000 0.915 41 S HN 0.332 nan 8.310 nan 0.000 0.435 42 I N 1.266 121.837 120.570 0.002 0.000 2.099 42 I HA -0.231 3.939 4.170 -0.000 0.000 0.239 42 I C 2.237 178.347 176.117 -0.011 0.000 1.066 42 I CA 1.484 62.775 61.300 -0.015 0.000 1.324 42 I CB -0.377 37.603 38.000 -0.033 0.000 1.037 42 I HN 0.321 nan 8.210 nan 0.000 0.401 43 L N -0.056 121.164 121.223 -0.006 0.000 2.109 43 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 43 L C 1.678 178.551 176.870 0.005 0.000 1.086 43 L CA 1.131 55.968 54.840 -0.005 0.000 0.760 43 L CB -0.414 41.642 42.059 -0.006 0.000 0.910 43 L HN 0.355 nan 8.230 nan 0.000 0.437 44 N N -1.170 117.537 118.700 0.012 0.000 2.239 44 N HA 0.085 4.825 4.740 -0.000 0.000 0.208 44 N C 1.394 176.925 175.510 0.036 0.000 1.200 44 N CA 0.784 53.848 53.050 0.023 0.000 0.895 44 N CB 0.989 39.490 38.487 0.024 0.000 1.085 44 N HN 0.209 nan 8.380 nan 0.000 0.500 45 G N 0.373 109.195 108.800 0.036 0.000 3.453 45 G HA2 0.102 4.062 3.960 -0.000 0.000 0.263 45 G HA3 0.102 4.062 3.960 -0.000 0.000 0.263 45 G C -0.018 174.929 174.900 0.079 0.000 1.060 45 G CA -0.364 44.769 45.100 0.056 0.000 0.793 45 G HN 0.191 nan 8.290 nan 0.000 0.532 46 N N 0.587 119.326 118.700 0.065 0.000 2.735 46 N HA -0.215 4.524 4.740 -0.000 0.000 0.248 46 N C 0.777 176.349 175.510 0.104 0.000 1.083 46 N CA 0.572 53.674 53.050 0.086 0.000 0.703 46 N CB -0.720 37.835 38.487 0.113 0.000 1.005 46 N HN 0.511 nan 8.380 nan 0.000 0.550 47 R N -3.797 116.726 120.500 0.038 0.000 3.770 47 R HA -0.226 4.114 4.340 -0.000 0.000 0.305 47 R C -0.323 175.926 176.300 -0.085 0.000 1.184 47 R CA 0.936 57.027 56.100 -0.015 0.000 0.823 47 R CB -2.031 28.267 30.300 -0.003 0.000 1.285 47 R HN 0.452 nan 8.270 nan 0.000 0.499 48 A N 0.586 123.355 122.820 -0.086 0.000 2.290 48 A HA 0.615 4.934 4.320 -0.000 0.000 0.310 48 A C 0.169 177.596 177.584 -0.260 0.000 1.202 48 A CA -0.414 51.439 52.037 -0.307 0.000 0.837 48 A CB 1.313 20.069 19.000 -0.407 0.000 1.139 48 A HN 0.044 nan 8.150 nan 0.000 0.509 49 V N 4.241 123.936 119.914 -0.365 0.000 2.409 49 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 49 V C -0.521 175.582 176.094 0.015 0.000 1.020 49 V CA -0.378 61.827 62.300 -0.158 0.000 0.848 49 V CB 1.157 32.857 31.823 -0.204 0.000 0.990 49 V HN 0.767 nan 8.190 nan 0.000 0.430 50 I N 6.303 126.934 120.570 0.101 0.000 2.472 50 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 50 I C -0.112 176.223 176.117 0.363 0.000 1.016 50 I CA 0.128 61.528 61.300 0.167 0.000 1.348 50 I CB 0.773 38.823 38.000 0.083 0.000 1.417 50 I HN 0.643 nan 8.210 nan 0.000 0.521 51 F N 3.021 123.064 119.950 0.154 0.000 2.664 51 F HA 0.847 5.373 4.527 -0.000 0.000 0.317 51 F C -1.206 174.654 175.800 0.101 0.000 1.108 51 F CA -0.864 57.253 58.000 0.194 0.000 0.957 51 F CB 1.855 41.060 39.000 0.342 0.000 1.365 51 F HN 0.344 nan 8.300 nan 0.000 0.475 52 D N 0.373 120.790 120.400 0.027 0.000 2.623 52 D HA 0.602 5.241 4.640 -0.000 0.000 0.241 52 D C -1.679 174.513 176.300 -0.179 0.000 1.241 52 D CA -0.197 53.638 54.000 -0.274 0.000 0.788 52 D CB 2.734 43.378 40.800 -0.260 0.000 1.413 52 D HN 0.895 nan 8.370 nan 0.000 0.429 53 V N -0.764 118.869 119.914 -0.469 0.000 3.007 53 V HA 0.824 4.944 4.120 -0.000 0.000 0.311 53 V C -1.614 174.052 176.094 -0.713 0.000 1.120 53 V CA -0.682 61.374 62.300 -0.407 0.000 0.980 53 V CB 1.766 33.441 31.823 -0.247 0.000 1.033 53 V HN 0.504 nan 8.190 nan 0.000 0.429 54 Y N 0.687 120.782 120.300 -0.342 0.000 2.421 54 Y HA 0.728 5.278 4.550 -0.000 0.000 0.339 54 Y C -0.956 174.788 175.900 -0.260 0.000 0.996 54 Y CA -0.829 57.187 58.100 -0.140 0.000 1.046 54 Y CB 1.861 40.338 38.460 0.028 0.000 1.226 54 Y HN 0.791 nan 8.280 nan 0.000 0.445 55 W N 1.575 123.032 121.300 0.261 0.000 2.689 55 W HA 0.441 5.100 4.660 -0.000 0.000 0.340 55 W C -0.688 175.867 176.519 0.061 0.000 1.060 55 W CA -0.622 56.849 57.345 0.209 0.000 1.218 55 W CB 1.558 31.213 29.460 0.324 0.000 1.410 55 W HN 0.452 nan 8.180 nan 0.000 0.528 56 D N 1.464 122.024 120.400 0.266 0.000 2.280 56 D HA 0.313 4.952 4.640 -0.000 0.000 0.243 56 D C -0.909 175.325 176.300 -0.111 0.000 1.129 56 D CA -0.240 53.799 54.000 0.065 0.000 0.848 56 D CB 1.128 41.975 40.800 0.078 0.000 1.107 56 D HN 0.056 nan 8.370 nan 0.000 0.471 57 V N 4.273 123.955 119.914 -0.385 0.000 2.427 57 V HA 0.564 4.684 4.120 -0.000 0.000 0.268 57 V C 1.185 177.030 176.094 -0.415 0.000 1.046 57 V CA -0.200 61.648 62.300 -0.753 0.000 0.970 57 V CB 0.769 32.093 31.823 -0.832 0.000 1.001 57 V HN 0.665 nan 8.190 nan 0.000 0.476 58 G N 3.421 112.066 108.800 -0.258 0.000 2.489 58 G HA2 0.681 4.641 3.960 -0.000 0.000 0.327 58 G HA3 0.681 4.641 3.960 -0.000 0.000 0.327 58 G C -1.037 173.931 174.900 0.114 0.000 1.189 58 G CA -0.456 44.579 45.100 -0.109 0.000 0.962 58 G HN 0.291 nan 8.290 nan 0.000 0.486 67 K N 1.744 122.128 120.400 -0.027 0.000 2.211 67 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 67 K C 2.167 178.785 176.600 0.031 0.000 1.050 67 K CA 1.940 58.227 56.287 -0.000 0.000 0.945 67 K CB -0.047 32.444 32.500 -0.016 0.000 0.732 67 K HN 0.812 nan 8.250 nan 0.000 0.451 68 T N -2.392 112.125 114.554 -0.062 0.000 3.129 68 T HA -0.005 4.345 4.350 -0.000 0.000 0.251 68 T C 1.632 176.303 174.700 -0.048 0.000 1.117 68 T CA 0.553 62.559 62.100 -0.157 0.000 1.034 68 T CB -0.084 68.502 68.868 -0.471 0.000 0.968 68 T HN 0.119 nan 8.240 nan 0.000 0.526 69 S N 0.881 116.579 115.700 -0.003 0.000 2.515 69 S HA 0.142 4.612 4.470 -0.000 0.000 0.231 69 S C 2.110 176.751 174.600 0.068 0.000 0.987 69 S CA 0.474 58.669 58.200 -0.007 0.000 0.936 69 S CB -0.854 62.334 63.200 -0.021 0.000 0.766 69 S HN 0.585 nan 8.310 nan 0.000 0.528 70 G N -0.131 108.773 108.800 0.172 0.000 2.813 70 G HA2 0.157 4.117 3.960 -0.000 0.000 0.209 70 G HA3 0.157 4.117 3.960 -0.000 0.000 0.209 70 G C -0.144 174.905 174.900 0.248 0.000 1.150 70 G CA -0.650 44.561 45.100 0.185 0.000 0.785 70 G HN 0.458 nan 8.290 nan 0.000 0.535 71 W N 1.241 122.533 121.300 -0.013 0.000 2.216 71 W HA 0.600 5.259 4.660 -0.000 0.000 0.326 71 W C 0.272 176.911 176.519 0.200 0.000 1.319 71 W CA -0.552 56.819 57.345 0.043 0.000 1.213 71 W CB 0.707 30.049 29.460 -0.197 0.000 1.171 71 W HN -0.188 nan 8.180 nan 0.000 0.557 72 S N 2.596 118.652 115.700 0.594 0.000 2.536 72 S HA 0.429 4.899 4.470 -0.000 0.000 0.287 72 S C -1.262 173.761 174.600 0.705 0.000 1.101 72 S CA -0.872 57.699 58.200 0.618 0.000 0.950 72 S CB 1.522 64.908 63.200 0.309 0.000 1.056 72 S HN 0.336 nan 8.310 nan 0.000 0.481 73 L N 3.872 125.446 121.223 0.585 0.000 2.369 73 L HA 0.362 4.701 4.340 -0.000 0.000 0.279 73 L C 1.073 177.961 176.870 0.031 0.000 1.108 73 L CA 0.670 55.426 54.840 -0.139 0.000 0.852 73 L CB 0.545 42.362 42.059 -0.403 0.000 1.169 73 L HN 0.794 nan 8.230 nan 0.000 0.452 74 S N 1.239 116.944 115.700 0.009 0.000 2.514 74 S HA 0.343 4.813 4.470 -0.000 0.000 0.223 74 S C 0.556 175.168 174.600 0.020 0.000 1.046 74 S CA 0.101 58.346 58.200 0.075 0.000 0.914 74 S CB 0.106 63.372 63.200 0.110 0.000 0.807 74 S HN 0.585 nan 8.310 nan 0.000 0.497 75 S N 0.003 115.695 115.700 -0.014 0.000 2.618 75 S HA 0.776 5.246 4.470 -0.000 0.000 0.277 75 S C -1.402 173.144 174.600 -0.091 0.000 1.138 75 S CA -0.679 57.443 58.200 -0.130 0.000 0.844 75 S CB 2.174 65.194 63.200 -0.300 0.000 1.127 75 S HN 0.192 nan 8.310 nan 0.000 0.474 76 V N 1.668 121.421 119.914 -0.269 0.000 2.686 76 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 76 V C -0.550 175.378 176.094 -0.276 0.000 1.065 76 V CA -0.701 61.534 62.300 -0.108 0.000 0.894 76 V CB 1.960 33.772 31.823 -0.020 0.000 1.004 76 V HN 0.785 nan 8.190 nan 0.000 0.424 77 K N 4.518 124.919 120.400 0.002 0.000 2.182 77 K HA 0.803 5.123 4.320 -0.000 0.000 0.262 77 K C -1.655 175.089 176.600 0.240 0.000 0.957 77 K CA -0.633 55.703 56.287 0.082 0.000 0.842 77 K CB 1.390 34.080 32.500 0.318 0.000 1.099 77 K HN 0.610 nan 8.250 nan 0.000 0.438 78 L N 2.581 123.940 121.223 0.226 0.000 2.376 78 L HA 0.386 4.725 4.340 -0.000 0.000 0.275 78 L C -0.869 176.161 176.870 0.267 0.000 0.987 78 L CA -0.645 54.359 54.840 0.273 0.000 0.828 78 L CB 2.186 44.368 42.059 0.206 0.000 1.249 78 L HN 0.556 nan 8.230 nan 0.000 0.409 79 S N 0.733 116.584 115.700 0.253 0.000 2.521 79 S HA 0.783 5.253 4.470 -0.000 0.000 0.295 79 S C -0.086 174.611 174.600 0.161 0.000 1.098 79 S CA -0.691 57.640 58.200 0.219 0.000 0.999 79 S CB 2.162 65.497 63.200 0.225 0.000 1.034 79 S HN 0.723 nan 8.310 nan 0.000 0.483 80 T N -0.394 114.241 114.554 0.135 0.000 2.807 80 T HA 0.519 4.868 4.350 -0.000 0.000 0.277 80 T C 1.046 175.831 174.700 0.141 0.000 1.006 80 T CA -0.880 61.280 62.100 0.101 0.000 1.006 80 T CB 1.024 69.924 68.868 0.055 0.000 1.274 80 T HN 0.389 nan 8.240 nan 0.000 0.569 81 R N 0.362 120.941 120.500 0.132 0.000 2.103 81 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 81 R C 1.848 178.293 176.300 0.242 0.000 1.142 81 R CA 2.137 58.359 56.100 0.203 0.000 0.960 81 R CB -0.385 30.009 30.300 0.158 0.000 0.858 81 R HN 0.609 nan 8.270 nan 0.000 0.439 82 N N -0.732 118.050 118.700 0.137 0.000 2.402 82 N HA 0.069 4.809 4.740 -0.000 0.000 0.174 82 N C -0.063 175.486 175.510 0.066 0.000 1.027 82 N CA 0.647 53.754 53.050 0.096 0.000 0.891 82 N CB 0.438 38.941 38.487 0.026 0.000 1.016 82 N HN 0.148 nan 8.380 nan 0.000 0.439 83 L N -0.356 120.884 121.223 0.029 0.000 2.341 83 L HA 0.524 4.864 4.340 -0.000 0.000 0.267 83 L C -0.735 176.242 176.870 0.178 0.000 1.009 83 L CA -0.889 53.934 54.840 -0.030 0.000 0.819 83 L CB 2.894 44.689 42.059 -0.440 0.000 1.323 83 L HN -0.122 nan 8.230 nan 0.000 0.425 84 C N 3.395 122.906 119.300 0.352 0.000 2.522 84 C HA 0.590 5.049 4.460 -0.000 0.000 0.344 84 C C -0.836 174.460 174.990 0.509 0.000 1.104 84 C CA -0.548 58.706 59.018 0.393 0.000 1.317 84 C CB 0.652 28.606 27.740 0.356 0.000 1.896 84 C HN 0.683 nan 8.230 nan 0.000 0.443 85 L N 6.275 127.780 121.223 0.470 0.000 2.264 85 L HA 0.671 5.010 4.340 -0.000 0.000 0.289 85 L C -1.002 175.998 176.870 0.216 0.000 1.044 85 L CA 0.023 55.058 54.840 0.325 0.000 0.807 85 L CB 0.721 42.957 42.059 0.294 0.000 1.192 85 L HN 0.667 nan 8.230 nan 0.000 0.425 86 F N 6.002 125.960 119.950 0.014 0.000 2.411 86 F HA 0.597 5.124 4.527 -0.000 0.000 0.352 86 F C -0.988 174.765 175.800 -0.078 0.000 1.123 86 F CA -0.539 57.456 58.000 -0.008 0.000 1.044 86 F CB 1.042 40.030 39.000 -0.019 0.000 1.135 86 F HN 0.326 nan 8.300 nan 0.000 0.461 87 L N 6.721 127.783 121.223 -0.268 0.000 2.313 87 L HA 0.570 4.910 4.340 -0.000 0.000 0.283 87 L C -0.306 176.459 176.870 -0.176 0.000 1.013 87 L CA -0.781 53.953 54.840 -0.178 0.000 0.816 87 L CB 1.674 43.610 42.059 -0.205 0.000 1.236 87 L HN 0.503 nan 8.230 nan 0.000 0.419 88 R N 3.954 124.432 120.500 -0.037 0.000 2.312 88 R HA 0.705 5.045 4.340 -0.000 0.000 0.311 88 R C -1.017 175.265 176.300 -0.031 0.000 1.004 88 R CA -0.588 55.515 56.100 0.004 0.000 0.902 88 R CB 1.459 31.799 30.300 0.067 0.000 1.073 88 R HN 0.501 nan 8.270 nan 0.000 0.457 89 L N 4.125 125.339 121.223 -0.015 0.000 2.333 89 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 89 L C -1.951 174.982 176.870 0.105 0.000 1.010 89 L CA -2.206 52.633 54.840 -0.001 0.000 0.818 89 L CB 1.808 43.837 42.059 -0.051 0.000 1.306 89 L HN 0.436 nan 8.230 nan 0.000 0.430 90 P HA 0.288 nan 4.420 nan 0.000 0.284 90 P C -1.635 175.837 177.300 0.287 0.000 1.292 90 P CA -0.691 62.531 63.100 0.202 0.000 0.800 90 P CB 1.502 33.333 31.700 0.219 0.000 1.188 91 K N 0.951 121.466 120.400 0.192 0.000 2.601 91 K HA 0.410 4.730 4.320 -0.000 0.000 0.249 91 K C -2.254 174.391 176.600 0.075 0.000 0.966 91 K CA -1.395 54.969 56.287 0.129 0.000 0.827 91 K CB 0.961 33.521 32.500 0.099 0.000 1.178 91 K HN 0.357 nan 8.250 nan 0.000 0.437 92 P HA 0.323 nan 4.420 nan 0.000 0.279 92 P C -0.612 176.728 177.300 0.068 0.000 1.276 92 P CA -0.533 62.547 63.100 -0.033 0.000 0.801 92 P CB 0.369 32.005 31.700 -0.105 0.000 1.127 93 F N -0.199 119.720 119.950 -0.052 0.000 2.459 93 F HA 0.194 4.721 4.527 -0.000 0.000 0.346 93 F C 1.570 177.259 175.800 -0.185 0.000 1.128 93 F CA -0.174 57.811 58.000 -0.026 0.000 1.268 93 F CB -0.228 38.817 39.000 0.075 0.000 1.161 93 F HN 0.210 nan 8.300 nan 0.000 0.583 94 H N 1.103 120.302 119.070 0.215 0.000 2.630 94 H HA 0.152 4.708 4.556 -0.000 0.000 0.343 94 H C 0.414 175.787 175.328 0.074 0.000 1.232 94 H CA -0.631 55.485 56.048 0.113 0.000 1.294 94 H CB 1.090 30.892 29.762 0.068 0.000 1.746 94 H HN 0.422 nan 8.280 nan 0.000 0.593 95 D N 0.051 120.552 120.400 0.168 0.000 2.228 95 D HA -0.177 4.463 4.640 -0.000 0.000 0.203 95 D C 1.506 177.834 176.300 0.046 0.000 0.988 95 D CA 1.358 55.400 54.000 0.070 0.000 0.864 95 D CB -0.360 40.471 40.800 0.051 0.000 0.928 95 D HN 0.660 nan 8.370 nan 0.000 0.469 96 N N 0.125 118.861 118.700 0.061 0.000 2.443 96 N HA -0.119 4.620 4.740 -0.000 0.000 0.184 96 N C 1.614 177.125 175.510 0.003 0.000 1.037 96 N CA 0.376 53.440 53.050 0.023 0.000 0.896 96 N CB -0.302 38.192 38.487 0.012 0.000 0.959 96 N HN 0.172 nan 8.380 nan 0.000 0.442 97 L N 0.066 121.290 121.223 0.003 0.000 2.554 97 L HA 0.103 4.443 4.340 -0.000 0.000 0.226 97 L C 2.015 178.939 176.870 0.090 0.000 1.137 97 L CA 0.274 55.092 54.840 -0.036 0.000 0.863 97 L CB -0.086 41.839 42.059 -0.223 0.000 0.985 97 L HN 0.186 nan 8.230 nan 0.000 0.451 98 K N 0.073 120.492 120.400 0.031 0.000 2.113 98 K HA -0.220 4.099 4.320 -0.000 0.000 0.208 98 K C 1.442 178.107 176.600 0.107 0.000 1.047 98 K CA 1.558 57.853 56.287 0.015 0.000 0.928 98 K CB -0.117 32.356 32.500 -0.046 0.000 0.716 98 K HN 0.282 nan 8.250 nan 0.000 0.446 99 D N 0.924 121.363 120.400 0.065 0.000 2.123 99 D HA -0.175 4.464 4.640 -0.000 0.000 0.196 99 D C 1.811 178.163 176.300 0.086 0.000 0.992 99 D CA 0.883 54.919 54.000 0.060 0.000 0.833 99 D CB -0.149 40.658 40.800 0.011 0.000 0.954 99 D HN 0.054 nan 8.370 nan 0.000 0.455 100 L N -0.187 121.077 121.223 0.068 0.000 2.093 100 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 100 L C 2.019 178.985 176.870 0.160 0.000 1.085 100 L CA 1.440 56.296 54.840 0.027 0.000 0.755 100 L CB -0.633 41.382 42.059 -0.073 0.000 0.904 100 L HN -0.018 nan 8.230 nan 0.000 0.435 101 Y N 0.055 120.391 120.300 0.060 0.000 2.181 101 Y HA -0.212 4.337 4.550 -0.000 0.000 0.288 101 Y C 2.755 178.699 175.900 0.074 0.000 1.146 101 Y CA 1.723 59.878 58.100 0.091 0.000 1.164 101 Y CB -0.475 38.026 38.460 0.069 0.000 0.982 101 Y HN 0.145 nan 8.280 nan 0.000 0.515 102 R N -1.202 119.435 120.500 0.228 0.000 2.081 102 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 102 R C 2.226 178.587 176.300 0.100 0.000 1.131 102 R CA 1.731 57.905 56.100 0.123 0.000 0.960 102 R CB -0.819 29.535 30.300 0.090 0.000 0.856 102 R HN 0.332 nan 8.270 nan 0.000 0.436 103 F N 0.418 120.346 119.950 -0.036 0.000 2.102 103 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 103 F C 1.786 177.556 175.800 -0.049 0.000 1.105 103 F CA 1.533 59.491 58.000 -0.070 0.000 1.239 103 F CB -0.184 38.718 39.000 -0.164 0.000 0.991 103 F HN -0.086 nan 8.300 nan 0.000 0.474 104 F N -0.288 119.552 119.950 -0.182 0.000 2.502 104 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 104 F C 2.286 177.819 175.800 -0.444 0.000 1.111 104 F CA 0.382 57.966 58.000 -0.693 0.000 1.445 104 F CB -0.243 38.365 39.000 -0.653 0.000 1.081 104 F HN 0.056 nan 8.300 nan 0.000 0.558 105 A N -1.027 121.778 122.820 -0.024 0.000 2.208 105 A HA -0.010 4.309 4.320 -0.000 0.000 0.209 105 A C 1.303 178.873 177.584 -0.023 0.000 1.161 105 A CA 0.289 52.315 52.037 -0.018 0.000 0.782 105 A CB -0.482 18.523 19.000 0.008 0.000 0.816 105 A HN 0.160 nan 8.150 nan 0.000 0.477 106 S N -0.241 115.431 115.700 -0.048 0.000 2.562 106 S HA 0.187 4.657 4.470 -0.000 0.000 0.281 106 S C 0.805 175.376 174.600 -0.048 0.000 1.333 106 S CA -0.140 57.966 58.200 -0.156 0.000 1.052 106 S CB 0.457 63.466 63.200 -0.319 0.000 0.884 106 S HN 0.456 nan 8.310 nan 0.000 0.506 107 K N 3.828 124.189 120.400 -0.065 0.000 2.358 107 K HA 0.193 4.513 4.320 -0.000 0.000 0.197 107 K C 1.062 177.770 176.600 0.179 0.000 1.025 107 K CA 0.059 56.377 56.287 0.053 0.000 1.104 107 K CB 0.121 32.662 32.500 0.069 0.000 0.855 107 K HN 0.684 nan 8.250 nan 0.000 0.531 108 F N 1.394 121.302 119.950 -0.071 0.000 2.216 108 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 108 F C 1.371 177.091 175.800 -0.132 0.000 1.085 108 F CA 0.079 58.029 58.000 -0.085 0.000 1.326 108 F CB 0.265 39.215 39.000 -0.083 0.000 1.027 108 F HN -0.125 nan 8.300 nan 0.000 0.497 109 V N -3.083 116.811 119.914 -0.033 0.000 3.141 109 V HA 0.529 4.648 4.120 -0.000 0.000 0.312 109 V C -0.462 175.419 176.094 -0.355 0.000 1.157 109 V CA -0.748 61.411 62.300 -0.235 0.000 1.041 109 V CB 1.520 33.089 31.823 -0.423 0.000 1.071 109 V HN -0.205 nan 8.190 nan 0.000 0.441 110 T N 2.455 116.774 114.554 -0.392 0.000 2.795 110 T HA 0.646 4.996 4.350 -0.000 0.000 0.282 110 T C -0.831 173.524 174.700 -0.575 0.000 0.980 110 T CA 0.224 62.102 62.100 -0.371 0.000 1.012 110 T CB 0.576 69.264 68.868 -0.299 0.000 0.936 110 T HN 0.471 nan 8.240 nan 0.000 0.457 111 F N 2.709 122.571 119.950 -0.148 0.000 2.390 111 F HA 0.406 4.933 4.527 -0.000 0.000 0.361 111 F C 0.253 176.115 175.800 0.104 0.000 1.124 111 F CA -0.768 57.207 58.000 -0.041 0.000 1.149 111 F CB 0.703 39.595 39.000 -0.181 0.000 1.160 111 F HN 0.172 nan 8.300 nan 0.000 0.501 112 V N 3.580 123.615 119.914 0.202 0.000 2.370 112 V HA 0.800 4.920 4.120 -0.000 0.000 0.283 112 V C 0.379 176.505 176.094 0.053 0.000 1.023 112 V CA -0.545 61.743 62.300 -0.020 0.000 0.857 112 V CB 1.053 32.651 31.823 -0.375 0.000 0.985 112 V HN 0.873 nan 8.190 nan 0.000 0.443 113 G N 3.023 111.768 108.800 -0.092 0.000 2.730 113 G HA2 0.702 4.662 3.960 -0.000 0.000 0.289 113 G HA3 0.702 4.662 3.960 -0.000 0.000 0.289 113 G C -1.574 173.186 174.900 -0.234 0.000 1.341 113 G CA -0.658 44.171 45.100 -0.452 0.000 0.932 113 G HN 0.496 nan 8.290 nan 0.000 0.481 114 V N 1.323 121.085 119.914 -0.254 0.000 2.448 114 V HA 0.370 4.490 4.120 -0.000 0.000 0.295 114 V C -0.433 175.577 176.094 -0.140 0.000 1.025 114 V CA -0.575 61.636 62.300 -0.149 0.000 0.859 114 V CB 1.419 33.170 31.823 -0.119 0.000 0.988 114 V HN 0.812 nan 8.190 nan 0.000 0.431 115 Q N 3.286 123.031 119.800 -0.092 0.000 2.453 115 Q HA -0.216 4.123 4.340 -0.000 0.000 0.330 115 Q C 0.478 176.441 176.000 -0.061 0.000 1.417 115 Q CA 1.161 56.928 55.803 -0.060 0.000 0.902 115 Q CB -1.235 27.480 28.738 -0.038 0.000 1.154 115 Q HN 1.012 nan 8.270 nan 0.000 0.395 116 I N -3.926 116.608 120.570 -0.060 0.000 3.928 116 I HA 0.143 4.313 4.170 -0.000 0.000 0.335 116 I C 1.653 177.780 176.117 0.016 0.000 1.325 116 I CA 0.009 61.294 61.300 -0.026 0.000 1.107 116 I CB 0.149 38.132 38.000 -0.028 0.000 1.014 116 I HN 0.160 nan 8.210 nan 0.000 0.400 117 E N 2.222 122.420 120.200 -0.004 0.000 2.031 117 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 117 E C 1.709 178.291 176.600 -0.029 0.000 0.994 117 E CA 1.683 58.078 56.400 -0.008 0.000 0.800 117 E CB 0.142 29.835 29.700 -0.011 0.000 0.752 117 E HN 0.542 nan 8.360 nan 0.000 0.447 118 E N 0.820 120.987 120.200 -0.055 0.000 2.106 118 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 118 E C 1.826 178.360 176.600 -0.110 0.000 0.984 118 E CA 0.855 57.180 56.400 -0.124 0.000 0.806 118 E CB -0.246 29.340 29.700 -0.190 0.000 0.750 118 E HN 0.379 nan 8.360 nan 0.000 0.458 119 D N 1.216 121.626 120.400 0.017 0.000 2.116 119 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 119 D C 2.261 178.665 176.300 0.173 0.000 0.998 119 D CA 0.826 54.951 54.000 0.209 0.000 0.836 119 D CB -0.327 40.635 40.800 0.269 0.000 0.951 119 D HN 0.170 nan 8.370 nan 0.000 0.449 120 L N 0.829 122.101 121.223 0.082 0.000 2.042 120 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 120 L C 2.043 178.913 176.870 -0.001 0.000 1.076 120 L CA 1.097 55.955 54.840 0.030 0.000 0.749 120 L CB -0.330 41.735 42.059 0.009 0.000 0.893 120 L HN -0.073 nan 8.230 nan 0.000 0.432 121 D N -0.094 120.282 120.400 -0.041 0.000 2.149 121 D HA -0.088 4.551 4.640 -0.000 0.000 0.201 121 D C 2.425 178.663 176.300 -0.102 0.000 0.972 121 D CA 1.009 54.962 54.000 -0.077 0.000 0.835 121 D CB -0.059 40.672 40.800 -0.116 0.000 0.966 121 D HN 0.259 nan 8.370 nan 0.000 0.476 122 L N 0.252 121.377 121.223 -0.163 0.000 2.056 122 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 122 L C 2.554 179.467 176.870 0.071 0.000 1.078 122 L CA 0.603 55.286 54.840 -0.261 0.000 0.749 122 L CB -0.388 41.182 42.059 -0.815 0.000 0.901 122 L HN 0.015 nan 8.230 nan 0.000 0.433 123 L N -0.392 121.015 121.223 0.307 0.000 2.042 123 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 123 L C 2.893 179.864 176.870 0.168 0.000 1.076 123 L CA 1.464 56.519 54.840 0.358 0.000 0.749 123 L CB -0.502 41.641 42.059 0.139 0.000 0.893 123 L HN 0.283 nan 8.230 nan 0.000 0.432 124 R N 0.340 120.878 120.500 0.063 0.000 2.057 124 R HA -0.165 4.175 4.340 -0.000 0.000 0.229 124 R C 2.140 178.456 176.300 0.027 0.000 1.136 124 R CA 1.648 57.768 56.100 0.034 0.000 0.952 124 R CB -0.096 30.202 30.300 -0.003 0.000 0.848 124 R HN 0.355 nan 8.270 nan 0.000 0.430 125 E N -0.183 120.006 120.200 -0.018 0.000 2.106 125 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 125 E C 1.510 178.071 176.600 -0.065 0.000 0.984 125 E CA 1.258 57.629 56.400 -0.048 0.000 0.806 125 E CB 0.083 29.728 29.700 -0.092 0.000 0.750 125 E HN 0.382 nan 8.360 nan 0.000 0.458 126 N N -0.845 117.798 118.700 -0.095 0.000 2.409 126 N HA -0.001 4.739 4.740 -0.000 0.000 0.174 126 N C 0.923 176.193 175.510 -0.400 0.000 1.037 126 N CA 0.795 53.698 53.050 -0.244 0.000 0.898 126 N CB 0.428 38.737 38.487 -0.298 0.000 1.010 126 N HN 0.207 nan 8.380 nan 0.000 0.445 127 H N -1.733 117.401 119.070 0.107 0.000 3.360 127 H HA 0.307 4.863 4.556 -0.000 0.000 0.262 127 H C 0.752 176.237 175.328 0.261 0.000 1.149 127 H CA 0.585 56.723 56.048 0.149 0.000 1.181 127 H CB 0.842 30.718 29.762 0.189 0.000 1.564 127 H HN 0.160 nan 8.280 nan 0.000 0.565 128 G N 1.896 110.853 108.800 0.261 0.000 2.179 128 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 128 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 128 G C 0.117 175.222 174.900 0.341 0.000 1.010 128 G CA 0.523 45.783 45.100 0.266 0.000 0.736 128 G HN 0.373 nan 8.290 nan 0.000 0.513 129 L N 0.704 122.022 121.223 0.157 0.000 2.264 129 L HA 0.707 5.046 4.340 -0.000 0.000 0.289 129 L C -0.067 176.729 176.870 -0.123 0.000 1.044 129 L CA -0.922 53.822 54.840 -0.159 0.000 0.807 129 L CB 1.441 43.222 42.059 -0.463 0.000 1.192 129 L HN -0.046 nan 8.230 nan 0.000 0.425 130 V N 6.858 126.709 119.914 -0.104 0.000 2.409 130 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 130 V C 0.123 176.108 176.094 -0.182 0.000 1.020 130 V CA -0.392 61.849 62.300 -0.099 0.000 0.848 130 V CB 1.710 33.526 31.823 -0.013 0.000 0.990 130 V HN 0.572 nan 8.190 nan 0.000 0.430 131 I N 5.807 126.230 120.570 -0.245 0.000 2.310 131 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 131 I C 1.430 177.481 176.117 -0.110 0.000 1.073 131 I CA -0.305 60.819 61.300 -0.294 0.000 1.216 131 I CB 0.782 38.477 38.000 -0.509 0.000 1.415 131 I HN 0.613 nan 8.210 nan 0.000 0.480 132 R N 2.629 123.101 120.500 -0.047 0.000 2.148 132 R HA -0.072 4.268 4.340 -0.000 0.000 0.227 132 R C 0.578 176.899 176.300 0.034 0.000 1.103 132 R CA 0.889 56.989 56.100 0.000 0.000 0.983 132 R CB -0.087 30.218 30.300 0.009 0.000 0.874 132 R HN 0.456 nan 8.270 nan 0.000 0.451 133 N N 0.438 119.187 118.700 0.082 0.000 2.841 133 N HA 0.231 4.971 4.740 -0.000 0.000 0.257 133 N C -1.771 173.828 175.510 0.148 0.000 1.396 133 N CA -0.192 52.919 53.050 0.103 0.000 0.823 133 N CB 1.148 39.688 38.487 0.090 0.000 1.162 133 N HN 0.106 nan 8.380 nan 0.000 0.503 134 A N 2.090 124.973 122.820 0.106 0.000 2.354 134 A HA 0.790 5.110 4.320 -0.000 0.000 0.321 134 A C -0.856 176.796 177.584 0.113 0.000 1.125 134 A CA -0.753 51.370 52.037 0.143 0.000 0.799 134 A CB 0.991 20.061 19.000 0.116 0.000 1.293 134 A HN 0.553 nan 8.150 nan 0.000 0.452 135 I N 1.240 121.885 120.570 0.124 0.000 2.534 135 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 135 I C -1.175 174.996 176.117 0.089 0.000 1.077 135 I CA -0.716 60.643 61.300 0.097 0.000 1.051 135 I CB 1.858 39.921 38.000 0.105 0.000 1.234 135 I HN 0.675 nan 8.210 nan 0.000 0.425 136 N N 6.171 124.908 118.700 0.062 0.000 2.415 136 N HA 0.092 4.832 4.740 -0.000 0.000 0.250 136 N C 0.551 176.071 175.510 0.016 0.000 1.127 136 N CA 0.127 53.189 53.050 0.020 0.000 0.945 136 N CB 1.335 39.824 38.487 0.004 0.000 1.196 136 N HN 0.569 nan 8.380 nan 0.000 0.499 137 V N 3.823 123.748 119.914 0.019 0.000 2.626 137 V HA -0.055 4.065 4.120 -0.000 0.000 0.252 137 V C 1.924 178.027 176.094 0.016 0.000 1.067 137 V CA 2.192 64.532 62.300 0.067 0.000 1.081 137 V CB -0.744 31.145 31.823 0.110 0.000 0.686 137 V HN 0.788 nan 8.190 nan 0.000 0.468 138 G N -0.465 108.308 108.800 -0.045 0.000 2.442 138 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 138 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 138 G C 1.608 176.431 174.900 -0.128 0.000 1.141 138 G CA 1.165 46.206 45.100 -0.099 0.000 0.763 138 G HN 0.550 nan 8.290 nan 0.000 0.554 139 K N -0.222 120.108 120.400 -0.116 0.000 2.062 139 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 139 K C 2.410 178.973 176.600 -0.062 0.000 1.051 139 K CA 0.963 57.177 56.287 -0.122 0.000 0.941 139 K CB -0.260 32.182 32.500 -0.096 0.000 0.719 139 K HN 0.232 nan 8.250 nan 0.000 0.440 140 L N 1.353 122.567 121.223 -0.016 0.000 2.012 140 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 140 L C 2.271 179.127 176.870 -0.024 0.000 1.073 140 L CA 2.150 56.991 54.840 0.001 0.000 0.748 140 L CB -0.757 41.337 42.059 0.058 0.000 0.891 140 L HN 0.267 nan 8.230 nan 0.000 0.431 141 A N -0.263 122.540 122.820 -0.028 0.000 1.873 141 A HA -0.232 4.087 4.320 -0.000 0.000 0.218 141 A C 2.492 180.044 177.584 -0.052 0.000 1.193 141 A CA 2.458 54.468 52.037 -0.045 0.000 0.629 141 A CB -1.459 17.510 19.000 -0.052 0.000 0.826 141 A HN 0.626 nan 8.150 nan 0.000 0.447 142 A N -0.759 122.018 122.820 -0.072 0.000 1.908 142 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 142 A C 1.992 179.553 177.584 -0.039 0.000 1.181 142 A CA 1.946 53.945 52.037 -0.065 0.000 0.627 142 A CB -0.548 18.387 19.000 -0.108 0.000 0.818 142 A HN 0.676 nan 8.150 nan 0.000 0.445 143 E N -0.715 119.461 120.200 -0.040 0.000 2.046 143 E HA 0.006 4.356 4.350 -0.000 0.000 0.190 143 E C 2.391 178.976 176.600 -0.024 0.000 0.982 143 E CA 0.743 57.128 56.400 -0.026 0.000 0.800 143 E CB -0.239 29.448 29.700 -0.023 0.000 0.756 143 E HN 0.595 nan 8.360 nan 0.000 0.449 144 A N 1.399 124.199 122.820 -0.033 0.000 1.877 144 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 144 A C 1.993 179.560 177.584 -0.029 0.000 1.186 144 A CA 1.204 53.219 52.037 -0.038 0.000 0.620 144 A CB -0.254 18.711 19.000 -0.057 0.000 0.822 144 A HN 0.033 nan 8.150 nan 0.000 0.443 145 R N -1.029 119.456 120.500 -0.024 0.000 2.310 145 R HA 0.105 4.445 4.340 -0.000 0.000 0.202 145 R C 1.139 177.439 176.300 0.000 0.000 0.933 145 R CA 0.656 56.750 56.100 -0.010 0.000 1.054 145 R CB -0.664 29.634 30.300 -0.003 0.000 0.985 145 R HN 0.747 nan 8.270 nan 0.000 0.489 146 G N 2.035 110.833 108.800 -0.004 0.000 2.366 146 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.299 146 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.299 146 G C -0.276 174.633 174.900 0.015 0.000 1.020 146 G CA 0.905 46.008 45.100 0.005 0.000 1.026 146 G HN 0.241 nan 8.290 nan 0.000 0.512 147 T N 0.569 115.132 114.554 0.014 0.000 2.963 147 T HA 0.418 4.768 4.350 -0.000 0.000 0.328 147 T C 1.769 176.484 174.700 0.026 0.000 1.048 147 T CA -0.545 61.572 62.100 0.028 0.000 1.033 147 T CB 1.146 70.032 68.868 0.031 0.000 1.010 147 T HN 0.186 nan 8.240 nan 0.000 0.469 148 L N 2.182 123.434 121.223 0.050 0.000 2.051 148 L HA -0.124 4.216 4.340 -0.000 0.000 0.214 148 L C 2.628 179.559 176.870 0.101 0.000 1.076 148 L CA 1.146 56.034 54.840 0.079 0.000 0.758 148 L CB -0.569 41.567 42.059 0.128 0.000 0.890 148 L HN 0.444 nan 8.230 nan 0.000 0.433 149 V N 0.338 120.325 119.914 0.122 0.000 2.913 149 V HA -0.185 3.935 4.120 -0.000 0.000 0.260 149 V C 2.258 178.395 176.094 0.073 0.000 1.098 149 V CA 1.165 63.574 62.300 0.181 0.000 1.121 149 V CB -0.140 31.767 31.823 0.141 0.000 0.714 149 V HN 0.334 nan 8.190 nan 0.000 0.487 150 L N -0.220 120.988 121.223 -0.025 0.000 2.191 150 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 150 L C 2.444 179.205 176.870 -0.181 0.000 1.103 150 L CA 2.029 56.820 54.840 -0.082 0.000 0.769 150 L CB -0.643 41.369 42.059 -0.079 0.000 0.908 150 L HN 0.457 nan 8.230 nan 0.000 0.438 151 E N 0.333 120.317 120.200 -0.361 0.000 2.265 151 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 151 E C 0.758 176.897 176.600 -0.768 0.000 0.996 151 E CA 0.917 56.921 56.400 -0.661 0.000 0.832 151 E CB 0.186 29.228 29.700 -1.097 0.000 0.756 151 E HN 0.430 nan 8.360 nan 0.000 0.491 152 F N 0.358 120.300 119.950 -0.013 0.000 2.772 152 F HA 0.339 4.866 4.527 -0.000 0.000 0.302 152 F C -0.102 175.687 175.800 -0.019 0.000 1.136 152 F CA -0.199 57.792 58.000 -0.015 0.000 1.322 152 F CB 0.382 39.376 39.000 -0.010 0.000 0.967 152 F HN -0.146 nan 8.300 nan 0.000 0.513 153 L N -0.500 120.750 121.223 0.045 0.000 2.330 153 L HA 0.742 5.081 4.340 -0.000 0.000 0.271 153 L C 0.922 177.789 176.870 -0.005 0.000 1.013 153 L CA -0.985 53.869 54.840 0.023 0.000 0.816 153 L CB 1.605 43.657 42.059 -0.012 0.000 1.287 153 L HN 0.185 nan 8.230 nan 0.000 0.435 154 G N 0.061 108.855 108.800 -0.010 0.000 2.535 154 G HA2 0.264 4.224 3.960 -0.000 0.000 0.282 154 G HA3 0.264 4.224 3.960 -0.000 0.000 0.282 154 G C 0.751 175.625 174.900 -0.044 0.000 1.350 154 G CA -0.055 45.026 45.100 -0.031 0.000 1.039 154 G HN 0.653 nan 8.290 nan 0.000 0.509 155 T N -0.106 114.416 114.554 -0.053 0.000 2.674 155 T HA -0.153 4.197 4.350 -0.000 0.000 0.265 155 T C 2.437 177.116 174.700 -0.034 0.000 1.039 155 T CA 1.255 63.325 62.100 -0.049 0.000 1.150 155 T CB -0.167 68.672 68.868 -0.048 0.000 0.864 155 T HN 0.403 nan 8.240 nan 0.000 0.427 156 R N 1.397 121.877 120.500 -0.032 0.000 2.070 156 R HA -0.087 4.252 4.340 -0.000 0.000 0.233 156 R C 2.262 178.552 176.300 -0.018 0.000 1.137 156 R CA 1.976 58.065 56.100 -0.019 0.000 0.945 156 R CB -0.652 29.632 30.300 -0.027 0.000 0.845 156 R HN 0.358 nan 8.270 nan 0.000 0.430 157 E N 0.522 120.706 120.200 -0.027 0.000 2.150 157 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 157 E C 1.938 178.516 176.600 -0.036 0.000 0.985 157 E CA 0.716 57.108 56.400 -0.014 0.000 0.814 157 E CB -0.362 29.329 29.700 -0.015 0.000 0.752 157 E HN 0.252 nan 8.360 nan 0.000 0.466 158 L N 0.283 121.472 121.223 -0.056 0.000 1.994 158 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 158 L C 2.178 178.971 176.870 -0.129 0.000 1.071 158 L CA 2.285 57.071 54.840 -0.090 0.000 0.745 158 L CB -1.150 40.867 42.059 -0.071 0.000 0.892 158 L HN 0.164 nan 8.230 nan 0.000 0.431 159 A N -1.063 121.702 122.820 -0.091 0.000 1.892 159 A HA -0.366 3.954 4.320 -0.000 0.000 0.218 159 A C 2.316 179.800 177.584 -0.166 0.000 1.188 159 A CA 2.120 54.096 52.037 -0.101 0.000 0.631 159 A CB -1.276 17.701 19.000 -0.039 0.000 0.822 159 A HN 0.780 nan 8.150 nan 0.000 0.447 160 H N -0.244 118.678 119.070 -0.247 0.000 2.319 160 H HA -0.100 4.456 4.556 -0.000 0.000 0.297 160 H C 2.000 176.816 175.328 -0.854 0.000 1.097 160 H CA 2.210 58.026 56.048 -0.386 0.000 1.285 160 H CB -0.027 29.563 29.762 -0.287 0.000 1.368 160 H HN 0.305 nan 8.280 nan 0.000 0.495 161 R N -0.139 119.840 120.500 -0.868 0.000 2.236 161 R HA 0.042 4.382 4.340 -0.000 0.000 0.208 161 R C 2.027 177.851 176.300 -0.794 0.000 1.036 161 R CA 0.816 56.249 56.100 -1.110 0.000 1.001 161 R CB 0.052 30.058 30.300 -0.490 0.000 0.896 161 R HN 0.342 nan 8.270 nan 0.000 0.464 162 V N 0.227 119.830 119.914 -0.519 0.000 2.795 162 V HA 0.019 4.139 4.120 -0.000 0.000 0.243 162 V C 1.974 177.963 176.094 -0.175 0.000 1.069 162 V CA 0.959 63.111 62.300 -0.247 0.000 1.089 162 V CB 0.043 31.776 31.823 -0.150 0.000 0.756 162 V HN 0.108 nan 8.190 nan 0.000 0.471 163 L N -2.819 118.255 121.223 -0.248 0.000 2.500 163 L HA 0.226 4.566 4.340 -0.000 0.000 0.219 163 L C 0.697 177.636 176.870 0.115 0.000 1.057 163 L CA 0.238 55.047 54.840 -0.052 0.000 0.854 163 L CB 0.009 42.023 42.059 -0.074 0.000 1.078 163 L HN 0.360 nan 8.230 nan 0.000 0.480 164 W N 1.231 122.487 121.300 -0.073 0.000 5.121 164 W HA -0.249 4.411 4.660 -0.000 0.000 0.372 164 W C 1.104 177.650 176.519 0.045 0.000 1.394 164 W CA 0.290 57.600 57.345 -0.058 0.000 0.885 164 W CB -2.032 27.378 29.460 -0.083 0.000 2.520 164 W HN 0.292 nan 8.180 nan 0.000 1.455 165 S N -1.278 114.550 115.700 0.213 0.000 2.713 165 S HA 0.412 4.881 4.470 -0.000 0.000 0.277 165 S C 0.082 174.808 174.600 0.209 0.000 1.168 165 S CA -0.801 57.522 58.200 0.204 0.000 0.994 165 S CB 1.987 65.298 63.200 0.184 0.000 1.054 165 S HN 0.167 nan 8.310 nan 0.000 0.555 166 D N -0.079 120.429 120.400 0.179 0.000 2.312 166 D HA 0.265 4.904 4.640 -0.000 0.000 0.252 166 D C -0.272 176.104 176.300 0.128 0.000 1.150 166 D CA -0.213 53.873 54.000 0.143 0.000 0.870 166 D CB 0.592 41.459 40.800 0.110 0.000 1.153 166 D HN 0.574 nan 8.370 nan 0.000 0.457 167 L N 3.346 124.628 121.223 0.098 0.000 3.333 167 L HA 0.278 4.618 4.340 -0.000 0.000 0.299 167 L C 2.066 178.963 176.870 0.045 0.000 1.256 167 L CA -0.461 54.423 54.840 0.075 0.000 1.037 167 L CB 1.036 43.131 42.059 0.059 0.000 1.423 167 L HN 0.494 nan 8.230 nan 0.000 0.605 168 G N 0.229 109.055 108.800 0.044 0.000 2.440 168 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.218 168 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.218 168 G C 1.379 176.297 174.900 0.030 0.000 1.154 168 G CA 0.939 46.058 45.100 0.032 0.000 0.767 168 G HN 0.328 nan 8.290 nan 0.000 0.552 169 Q N -0.133 119.685 119.800 0.030 0.000 2.084 169 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 169 Q C 2.362 178.380 176.000 0.029 0.000 0.978 169 Q CA 1.337 57.154 55.803 0.024 0.000 0.844 169 Q CB -0.554 28.191 28.738 0.012 0.000 0.898 169 Q HN 0.395 nan 8.270 nan 0.000 0.426 170 L N 0.478 121.722 121.223 0.035 0.000 2.017 170 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 170 L C 1.458 178.356 176.870 0.047 0.000 1.073 170 L CA 2.237 57.103 54.840 0.042 0.000 0.745 170 L CB -0.852 41.236 42.059 0.048 0.000 0.894 170 L HN 0.189 nan 8.230 nan 0.000 0.432 171 D N -0.820 119.600 120.400 0.033 0.000 2.144 171 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 171 D C 2.443 178.769 176.300 0.044 0.000 0.984 171 D CA 1.539 55.555 54.000 0.026 0.000 0.834 171 D CB -0.171 40.634 40.800 0.009 0.000 0.955 171 D HN 0.594 nan 8.370 nan 0.000 0.465 172 S N 0.014 115.740 115.700 0.044 0.000 2.371 172 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 172 S C 2.229 176.870 174.600 0.068 0.000 1.029 172 S CA 0.447 58.675 58.200 0.046 0.000 0.978 172 S CB -0.561 62.659 63.200 0.034 0.000 0.833 172 S HN 0.230 nan 8.310 nan 0.000 0.466 173 I N 2.011 122.629 120.570 0.081 0.000 2.179 173 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 173 I C 2.843 179.105 176.117 0.242 0.000 1.088 173 I CA 1.759 63.133 61.300 0.123 0.000 1.357 173 I CB -0.374 37.699 38.000 0.121 0.000 1.051 173 I HN 0.383 nan 8.210 nan 0.000 0.409 174 E N 0.713 121.050 120.200 0.227 0.000 2.158 174 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 174 E C 2.335 179.047 176.600 0.187 0.000 0.982 174 E CA 0.877 57.431 56.400 0.256 0.000 0.823 174 E CB -0.125 29.590 29.700 0.025 0.000 0.766 174 E HN 0.479 nan 8.360 nan 0.000 0.468 175 A N 2.125 125.015 122.820 0.117 0.000 2.024 175 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 175 A C 1.681 179.333 177.584 0.114 0.000 1.164 175 A CA 1.582 53.673 52.037 0.089 0.000 0.643 175 A CB -0.320 18.714 19.000 0.056 0.000 0.806 175 A HN 0.136 nan 8.150 nan 0.000 0.451 176 K N -1.463 119.020 120.400 0.138 0.000 3.010 176 K HA 0.156 4.476 4.320 -0.000 0.000 0.211 176 K C 0.747 177.436 176.600 0.148 0.000 1.146 176 K CA -0.622 55.733 56.287 0.114 0.000 1.070 176 K CB -0.440 32.093 32.500 0.055 0.000 0.908 176 K HN 0.483 nan 8.250 nan 0.000 0.463 177 W N 2.711 124.012 121.300 0.001 0.000 2.318 177 W HA -0.269 4.391 4.660 -0.000 0.000 0.313 177 W C 1.311 177.828 176.519 -0.003 0.000 1.221 177 W CA 2.367 59.712 57.345 0.000 0.000 1.266 177 W CB 0.344 29.812 29.460 0.013 0.000 1.150 177 W HN 0.589 nan 8.180 nan 0.000 0.496 178 E N 0.673 120.929 120.200 0.094 0.000 2.347 178 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 178 E C 1.361 177.907 176.600 -0.091 0.000 1.008 178 E CA 1.121 57.514 56.400 -0.012 0.000 0.852 178 E CB -0.571 29.170 29.700 0.067 0.000 0.783 178 E HN 0.325 nan 8.360 nan 0.000 0.505 179 K N 0.347 120.697 120.400 -0.083 0.000 2.354 179 K HA 0.306 4.626 4.320 -0.000 0.000 0.194 179 K C 0.544 177.058 176.600 -0.143 0.000 1.038 179 K CA 0.336 56.569 56.287 -0.090 0.000 1.052 179 K CB 0.822 33.298 32.500 -0.041 0.000 0.861 179 K HN 0.090 nan 8.250 nan 0.000 0.535 180 A N 1.834 124.519 122.820 -0.226 0.000 2.488 180 A HA 0.352 4.672 4.320 -0.000 0.000 0.249 180 A C 0.681 178.079 177.584 -0.311 0.000 1.083 180 A CA 0.082 51.951 52.037 -0.281 0.000 0.768 180 A CB 0.108 18.859 19.000 -0.414 0.000 1.017 180 A HN 0.271 nan 8.150 nan 0.000 0.496 181 G N 2.044 110.713 108.800 -0.218 0.000 2.634 181 G HA2 0.406 4.365 3.960 -0.000 0.000 0.255 181 G HA3 0.406 4.365 3.960 -0.000 0.000 0.255 181 G C -1.447 173.309 174.900 -0.240 0.000 1.205 181 G CA -0.780 44.204 45.100 -0.194 0.000 0.884 181 G HN 0.477 nan 8.290 nan 0.000 0.549 182 P HA -0.076 nan 4.420 nan 0.000 0.218 182 P C 1.402 178.583 177.300 -0.198 0.000 1.148 182 P CA 1.292 64.257 63.100 -0.224 0.000 0.822 182 P CB 0.270 31.868 31.700 -0.170 0.000 0.784 183 E N 0.112 120.240 120.200 -0.119 0.000 2.152 183 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 183 E C 1.730 178.301 176.600 -0.049 0.000 0.983 183 E CA 0.757 57.139 56.400 -0.031 0.000 0.818 183 E CB -0.186 29.535 29.700 0.035 0.000 0.758 183 E HN 0.242 nan 8.360 nan 0.000 0.467 184 E N 0.108 120.241 120.200 -0.112 0.000 2.152 184 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 184 E C 2.139 178.621 176.600 -0.197 0.000 0.983 184 E CA 0.785 57.102 56.400 -0.138 0.000 0.818 184 E CB 0.107 29.729 29.700 -0.130 0.000 0.758 184 E HN 0.350 nan 8.360 nan 0.000 0.467 185 Q N 0.180 119.804 119.800 -0.295 0.000 2.137 185 Q HA -0.107 4.232 4.340 -0.000 0.000 0.198 185 Q C 2.316 178.230 176.000 -0.143 0.000 0.960 185 Q CA 0.599 56.209 55.803 -0.321 0.000 0.847 185 Q CB -0.031 28.349 28.738 -0.597 0.000 0.915 185 Q HN 0.196 nan 8.270 nan 0.000 0.448 186 L N 1.434 122.499 121.223 -0.263 0.000 2.046 186 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 186 L C 2.212 178.893 176.870 -0.315 0.000 1.077 186 L CA 1.995 56.669 54.840 -0.276 0.000 0.747 186 L CB -0.485 41.450 42.059 -0.205 0.000 0.896 186 L HN 0.204 nan 8.230 nan 0.000 0.432 187 E N -0.462 119.413 120.200 -0.540 0.000 2.058 187 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 187 E C 2.079 178.414 176.600 -0.442 0.000 0.997 187 E CA 1.397 57.175 56.400 -1.036 0.000 0.801 187 E CB -0.258 28.892 29.700 -0.916 0.000 0.746 187 E HN 0.641 nan 8.360 nan 0.000 0.450 188 A N 1.114 123.850 122.820 -0.140 0.000 1.902 188 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 188 A C 2.411 180.039 177.584 0.073 0.000 1.181 188 A CA 1.945 54.008 52.037 0.043 0.000 0.623 188 A CB -0.841 18.332 19.000 0.288 0.000 0.818 188 A HN 0.443 nan 8.150 nan 0.000 0.443 189 A N -0.251 122.632 122.820 0.105 0.000 1.902 189 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 189 A C 2.491 180.178 177.584 0.173 0.000 1.181 189 A CA 2.091 54.250 52.037 0.203 0.000 0.623 189 A CB -0.942 18.214 19.000 0.260 0.000 0.818 189 A HN 1.034 nan 8.150 nan 0.000 0.443 190 A N -0.150 122.711 122.820 0.068 0.000 1.898 190 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 190 A C 2.110 179.778 177.584 0.139 0.000 1.181 190 A CA 1.368 53.477 52.037 0.121 0.000 0.620 190 A CB -0.568 18.486 19.000 0.090 0.000 0.819 190 A HN 0.479 nan 8.150 nan 0.000 0.442 191 I N -0.331 120.269 120.570 0.051 0.000 2.163 191 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 191 I C 2.543 178.804 176.117 0.240 0.000 1.085 191 I CA 1.704 63.087 61.300 0.138 0.000 1.347 191 I CB -0.455 37.583 38.000 0.063 0.000 1.044 191 I HN 0.422 nan 8.210 nan 0.000 0.408 192 E N 0.714 121.012 120.200 0.163 0.000 2.085 192 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 192 E C 2.272 178.964 176.600 0.154 0.000 0.994 192 E CA 1.225 57.707 56.400 0.136 0.000 0.801 192 E CB -0.369 29.388 29.700 0.096 0.000 0.743 192 E HN 0.629 nan 8.360 nan 0.000 0.453 193 G N 0.883 109.800 108.800 0.196 0.000 2.514 193 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 193 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 193 G C 1.226 176.258 174.900 0.219 0.000 1.198 193 G CA 0.924 46.147 45.100 0.205 0.000 0.780 193 G HN 0.412 nan 8.290 nan 0.000 0.565 194 W N 1.288 122.642 121.300 0.090 0.000 2.338 194 W HA -0.023 4.636 4.660 -0.000 0.000 0.304 194 W C 2.389 178.950 176.519 0.069 0.000 1.212 194 W CA 1.423 58.817 57.345 0.081 0.000 1.264 194 W CB -0.302 29.204 29.460 0.077 0.000 1.142 194 W HN 0.148 nan 8.180 nan 0.000 0.512 195 L N 0.078 121.371 121.223 0.117 0.000 2.046 195 L HA -0.280 4.059 4.340 -0.000 0.000 0.208 195 L C 2.302 179.089 176.870 -0.138 0.000 1.077 195 L CA 0.973 55.745 54.840 -0.113 0.000 0.747 195 L CB -0.870 41.221 42.059 0.054 0.000 0.896 195 L HN 0.017 nan 8.230 nan 0.000 0.432 196 I N -1.098 119.452 120.570 -0.034 0.000 2.500 196 I HA -0.142 4.027 4.170 -0.000 0.000 0.252 196 I C 2.547 178.673 176.117 0.016 0.000 1.142 196 I CA 0.865 62.159 61.300 -0.009 0.000 1.451 196 I CB -0.810 37.193 38.000 0.006 0.000 1.093 196 I HN 0.019 nan 8.210 nan 0.000 0.430 197 V N 1.751 121.661 119.914 -0.008 0.000 2.324 197 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 197 V C 2.134 178.204 176.094 -0.039 0.000 1.060 197 V CA 2.268 64.572 62.300 0.007 0.000 1.042 197 V CB -0.984 30.833 31.823 -0.011 0.000 0.650 197 V HN 0.426 nan 8.190 nan 0.000 0.450 198 N N -0.641 117.919 118.700 -0.233 0.000 2.216 198 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 198 N C 1.634 177.066 175.510 -0.130 0.000 1.017 198 N CA 1.042 53.934 53.050 -0.264 0.000 0.861 198 N CB -0.223 37.952 38.487 -0.521 0.000 0.986 198 N HN 0.280 nan 8.380 nan 0.000 0.428 199 V N 0.465 120.325 119.914 -0.090 0.000 2.287 199 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 199 V C 1.897 178.014 176.094 0.038 0.000 1.053 199 V CA 1.462 63.742 62.300 -0.035 0.000 1.027 199 V CB -0.554 31.258 31.823 -0.018 0.000 0.646 199 V HN 0.586 nan 8.190 nan 0.000 0.447 200 W N 1.131 122.380 121.300 -0.087 0.000 2.358 200 W HA -0.191 4.469 4.660 -0.000 0.000 0.303 200 W C 2.102 178.586 176.519 -0.058 0.000 1.208 200 W CA 1.937 59.246 57.345 -0.059 0.000 1.274 200 W CB -0.233 29.203 29.460 -0.040 0.000 1.138 200 W HN 0.354 nan 8.180 nan 0.000 0.515 201 D N 0.111 120.494 120.400 -0.028 0.000 2.117 201 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 201 D C 2.153 178.335 176.300 -0.197 0.000 0.987 201 D CA 1.505 55.423 54.000 -0.136 0.000 0.829 201 D CB -0.722 40.057 40.800 -0.035 0.000 0.961 201 D HN 0.357 nan 8.370 nan 0.000 0.460 202 Q N -0.314 119.396 119.800 -0.150 0.000 2.124 202 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 202 Q C 2.339 178.228 176.000 -0.186 0.000 0.977 202 Q CA 0.694 56.414 55.803 -0.138 0.000 0.850 202 Q CB 0.075 28.757 28.738 -0.093 0.000 0.901 202 Q HN 0.334 nan 8.270 nan 0.000 0.429 203 L N -0.213 120.857 121.223 -0.255 0.000 2.127 203 L HA -0.087 4.253 4.340 -0.000 0.000 0.203 203 L C 2.515 179.133 176.870 -0.421 0.000 1.080 203 L CA 0.962 55.629 54.840 -0.288 0.000 0.768 203 L CB -0.408 41.507 42.059 -0.240 0.000 0.924 203 L HN 0.182 nan 8.230 nan 0.000 0.444 204 S N -0.988 114.293 115.700 -0.697 0.000 2.399 204 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 204 S C 1.418 175.807 174.600 -0.352 0.000 1.022 204 S CA 1.283 59.069 58.200 -0.690 0.000 0.983 204 S CB -0.331 62.294 63.200 -0.959 0.000 0.803 204 S HN 0.409 nan 8.310 nan 0.000 0.480 205 D N 1.844 122.078 120.400 -0.276 0.000 2.301 205 D HA 0.068 4.708 4.640 -0.000 0.000 0.206 205 D C 1.155 177.380 176.300 -0.126 0.000 0.979 205 D CA 0.464 54.364 54.000 -0.168 0.000 0.874 205 D CB 0.012 40.730 40.800 -0.137 0.000 0.968 205 D HN 0.829 nan 8.370 nan 0.000 0.510 206 E N 0.000 120.122 120.200 -0.131 0.000 2.725 206 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 206 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 206 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440