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 2b6o_1_A DATA FIRST_RESID 5 DATA SEQUENCE RSASFWRAIF AEFFATLFYV FFGLGASLRW APGPLHVLQV ALAFGLALAT DATA SEQUENCE LVQAVGHISG AHVNPAVTFA FLVGSQMSLL RAICYVVAQL LGAVAGAAVL DATA SEQUENCE YSVTPPAVRG NLALNTLHPG VSVGQATIVE IFLTLQFVLC IFATYDERRN DATA SEQUENCE GRLGSVALAV GFSLTLGHLF GMYYTGAGMN PARSFAPAIL TRNFTNHWVY DATA SEQUENCE WVGPVIGAGL GSLLYDFLLF PRLKSVSERL SILKG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.365 176.300 0.108 0.000 0.893 5 R CA 0.000 56.139 56.100 0.065 0.000 0.921 5 R CB 0.000 30.338 30.300 0.063 0.000 0.687 6 S N 0.863 116.649 115.700 0.143 0.000 2.423 6 S HA -0.175 4.296 4.470 0.001 0.000 0.238 6 S C 1.550 176.333 174.600 0.304 0.000 1.028 6 S CA 2.280 60.641 58.200 0.268 0.000 1.000 6 S CB -0.220 63.218 63.200 0.397 0.000 0.797 6 S HN 0.652 nan 8.310 nan 0.000 0.487 7 A N 0.018 122.963 122.820 0.208 0.000 2.259 7 A HA 0.236 4.556 4.320 0.001 0.000 0.212 7 A C 2.205 179.874 177.584 0.141 0.000 1.178 7 A CA 1.688 53.832 52.037 0.179 0.000 0.734 7 A CB -0.246 18.826 19.000 0.120 0.000 0.774 7 A HN 0.474 nan 8.150 nan 0.000 0.481 8 S N -2.292 113.483 115.700 0.125 0.000 2.807 8 S HA 0.146 4.616 4.470 0.001 0.000 0.247 8 S C 1.381 175.992 174.600 0.017 0.000 1.078 8 S CA 0.232 58.469 58.200 0.061 0.000 0.867 8 S CB -0.475 62.753 63.200 0.046 0.000 0.797 8 S HN 0.589 nan 8.310 nan 0.000 0.515 9 F N 1.813 121.690 119.950 -0.122 0.000 2.069 9 F HA -0.132 4.396 4.527 0.001 0.000 0.298 9 F C 1.659 177.204 175.800 -0.426 0.000 1.113 9 F CA 1.732 59.554 58.000 -0.296 0.000 1.214 9 F CB -0.367 38.359 39.000 -0.456 0.000 0.978 9 F HN 0.255 nan 8.300 nan 0.000 0.474 10 W N 0.343 121.655 121.300 0.020 0.000 2.465 10 W HA 0.009 4.670 4.660 0.001 0.000 0.268 10 W C 2.627 178.912 176.519 -0.390 0.000 1.242 10 W CA 0.681 57.855 57.345 -0.285 0.000 1.248 10 W CB -0.312 29.081 29.460 -0.111 0.000 1.118 10 W HN -0.088 nan 8.180 nan 0.000 0.587 11 R N 0.403 120.924 120.500 0.036 0.000 2.056 11 R HA -0.083 4.257 4.340 0.001 0.000 0.227 11 R C 2.488 178.767 176.300 -0.035 0.000 1.149 11 R CA 1.609 57.781 56.100 0.118 0.000 0.937 11 R CB -0.919 29.439 30.300 0.096 0.000 0.835 11 R HN 0.086 nan 8.270 nan 0.000 0.430 12 A N 1.433 124.151 122.820 -0.169 0.000 1.940 12 A HA -0.221 4.100 4.320 0.001 0.000 0.221 12 A C 1.982 179.273 177.584 -0.490 0.000 1.190 12 A CA 1.696 53.558 52.037 -0.292 0.000 0.647 12 A CB -0.672 18.170 19.000 -0.263 0.000 0.821 12 A HN 0.268 nan 8.150 nan 0.000 0.457 13 I N -1.662 118.556 120.570 -0.587 0.000 2.394 13 I HA -0.163 4.007 4.170 0.001 0.000 0.251 13 I C 2.260 178.189 176.117 -0.314 0.000 1.136 13 I CA 1.058 61.992 61.300 -0.609 0.000 1.425 13 I CB -1.650 35.909 38.000 -0.734 0.000 1.079 13 I HN 0.409 nan 8.210 nan 0.000 0.425 14 F N 1.028 120.918 119.950 -0.099 0.000 2.219 14 F HA 0.009 4.537 4.527 0.001 0.000 0.294 14 F C 2.658 178.463 175.800 0.008 0.000 1.086 14 F CA 0.621 58.570 58.000 -0.085 0.000 1.330 14 F CB -0.331 38.690 39.000 0.035 0.000 1.047 14 F HN -0.025 nan 8.300 nan 0.000 0.495 15 A N 0.023 122.983 122.820 0.234 0.000 1.940 15 A HA -0.269 4.052 4.320 0.001 0.000 0.219 15 A C 1.884 179.513 177.584 0.074 0.000 1.176 15 A CA 2.100 54.261 52.037 0.208 0.000 0.631 15 A CB -0.655 18.384 19.000 0.065 0.000 0.814 15 A HN 0.322 nan 8.150 nan 0.000 0.446 16 E N -1.182 118.931 120.200 -0.144 0.000 2.152 16 E HA -0.067 4.284 4.350 0.001 0.000 0.192 16 E C 1.524 178.079 176.600 -0.074 0.000 0.983 16 E CA 0.968 57.224 56.400 -0.241 0.000 0.818 16 E CB -0.368 28.944 29.700 -0.646 0.000 0.758 16 E HN 0.653 nan 8.360 nan 0.000 0.467 17 F N -0.531 119.318 119.950 -0.169 0.000 2.074 17 F HA -0.118 4.409 4.527 0.001 0.000 0.293 17 F C 1.562 177.271 175.800 -0.152 0.000 1.116 17 F CA 1.267 59.154 58.000 -0.187 0.000 1.212 17 F CB -0.302 38.531 39.000 -0.278 0.000 0.998 17 F HN -0.014 nan 8.300 nan 0.000 0.471 18 F N 1.163 121.190 119.950 0.128 0.000 2.075 18 F HA -0.082 4.445 4.527 0.001 0.000 0.297 18 F C 2.725 178.609 175.800 0.140 0.000 1.113 18 F CA 1.231 59.245 58.000 0.024 0.000 1.218 18 F CB -1.719 37.539 39.000 0.429 0.000 0.984 18 F HN 0.085 nan 8.300 nan 0.000 0.472 19 A N -0.636 122.427 122.820 0.405 0.000 1.986 19 A HA -0.215 4.105 4.320 0.001 0.000 0.220 19 A C 2.234 179.969 177.584 0.252 0.000 1.171 19 A CA 2.464 54.710 52.037 0.347 0.000 0.640 19 A CB -1.316 17.799 19.000 0.192 0.000 0.811 19 A HN 0.418 nan 8.150 nan 0.000 0.451 20 T N -0.434 114.164 114.554 0.074 0.000 2.852 20 T HA 0.017 4.367 4.350 0.001 0.000 0.256 20 T C 1.857 176.589 174.700 0.053 0.000 1.038 20 T CA 0.910 63.028 62.100 0.030 0.000 1.141 20 T CB -0.338 68.490 68.868 -0.066 0.000 0.869 20 T HN 0.415 nan 8.240 nan 0.000 0.439 21 L N 0.267 121.370 121.223 -0.201 0.000 1.997 21 L HA -0.179 4.162 4.340 0.001 0.000 0.216 21 L C 2.109 178.893 176.870 -0.143 0.000 1.074 21 L CA 1.940 56.575 54.840 -0.343 0.000 0.763 21 L CB -0.412 41.180 42.059 -0.778 0.000 0.890 21 L HN 0.240 nan 8.230 nan 0.000 0.434 22 F N -1.519 118.562 119.950 0.218 0.000 2.171 22 F HA -0.253 4.275 4.527 0.001 0.000 0.300 22 F C 2.389 178.497 175.800 0.515 0.000 1.090 22 F CA 1.729 59.980 58.000 0.417 0.000 1.293 22 F CB -0.879 38.381 39.000 0.433 0.000 1.013 22 F HN 0.140 nan 8.300 nan 0.000 0.486 23 Y N 0.513 121.048 120.300 0.393 0.000 2.081 23 Y HA -0.291 4.260 4.550 0.001 0.000 0.280 23 Y C 2.382 178.417 175.900 0.225 0.000 1.163 23 Y CA 1.748 60.020 58.100 0.285 0.000 1.135 23 Y CB -0.617 37.980 38.460 0.229 0.000 0.970 23 Y HN -0.136 nan 8.280 nan 0.000 0.498 24 V N 0.159 120.359 119.914 0.477 0.000 2.261 24 V HA -0.297 3.824 4.120 0.001 0.000 0.246 24 V C 2.149 178.319 176.094 0.126 0.000 1.047 24 V CA 2.080 64.564 62.300 0.306 0.000 1.015 24 V CB -1.022 30.960 31.823 0.267 0.000 0.642 24 V HN 0.573 nan 8.190 nan 0.000 0.446 25 F N 0.528 120.478 119.950 0.000 0.000 2.027 25 F HA -0.275 4.252 4.527 0.001 0.000 0.297 25 F C 2.036 177.699 175.800 -0.228 0.000 1.129 25 F CA 2.151 60.069 58.000 -0.136 0.000 1.195 25 F CB -0.628 38.242 39.000 -0.216 0.000 0.960 25 F HN 0.139 nan 8.300 nan 0.000 0.485 26 F N 0.562 120.490 119.950 -0.036 0.000 2.060 26 F HA 0.013 4.540 4.527 0.001 0.000 0.295 26 F C 2.732 178.240 175.800 -0.487 0.000 1.120 26 F CA 1.532 59.377 58.000 -0.259 0.000 1.205 26 F CB -1.495 37.464 39.000 -0.067 0.000 0.986 26 F HN 0.093 nan 8.300 nan 0.000 0.470 27 G N 0.536 109.033 108.800 -0.505 0.000 2.739 27 G HA2 -0.296 3.665 3.960 0.001 0.000 0.216 27 G HA3 -0.296 3.665 3.960 0.001 0.000 0.216 27 G C 1.603 175.896 174.900 -1.012 0.000 1.298 27 G CA 1.204 45.462 45.100 -1.402 0.000 0.804 27 G HN 0.188 nan 8.290 nan 0.000 0.623 28 L N 1.628 122.539 121.223 -0.520 0.000 2.051 28 L HA -0.037 4.304 4.340 0.001 0.000 0.214 28 L C 3.013 179.786 176.870 -0.162 0.000 1.076 28 L CA 2.047 56.801 54.840 -0.143 0.000 0.758 28 L CB -0.927 41.130 42.059 -0.004 0.000 0.890 28 L HN 0.305 nan 8.230 nan 0.000 0.433 29 G N -2.370 106.257 108.800 -0.288 0.000 2.776 29 G HA2 0.051 4.012 3.960 0.001 0.000 0.209 29 G HA3 0.051 4.012 3.960 0.001 0.000 0.209 29 G C 1.390 176.259 174.900 -0.052 0.000 1.145 29 G CA 0.683 45.633 45.100 -0.249 0.000 0.791 29 G HN 0.519 nan 8.290 nan 0.000 0.530 30 A N 0.174 122.926 122.820 -0.113 0.000 2.108 30 A HA 0.315 4.635 4.320 0.001 0.000 0.206 30 A C 2.302 179.936 177.584 0.084 0.000 1.212 30 A CA 1.279 53.279 52.037 -0.061 0.000 0.843 30 A CB -0.188 18.696 19.000 -0.193 0.000 0.902 30 A HN 0.409 nan 8.150 nan 0.000 0.477 31 S N -0.257 115.481 115.700 0.063 0.000 2.522 31 S HA 0.029 4.500 4.470 0.001 0.000 0.227 31 S C 1.063 175.785 174.600 0.202 0.000 0.986 31 S CA 0.219 58.527 58.200 0.181 0.000 0.929 31 S CB -0.627 62.709 63.200 0.226 0.000 0.769 31 S HN 0.274 nan 8.310 nan 0.000 0.529 32 L N 3.137 124.484 121.223 0.206 0.000 3.327 32 L HA 0.072 4.413 4.340 0.001 0.000 0.271 32 L C 1.146 177.978 176.870 -0.064 0.000 1.182 32 L CA 0.448 55.247 54.840 -0.068 0.000 0.964 32 L CB -1.414 40.375 42.059 -0.450 0.000 1.300 32 L HN 0.464 nan 8.230 nan 0.000 0.416 33 R N -2.280 118.329 120.500 0.181 0.000 1.869 33 R HA -0.242 4.098 4.340 0.001 0.000 0.198 33 R C -0.446 175.964 176.300 0.183 0.000 0.622 33 R CA 0.852 57.054 56.100 0.170 0.000 0.411 33 R CB -1.811 28.444 30.300 -0.074 0.000 1.485 33 R HN 0.377 nan 8.270 nan 0.000 0.558 34 W N 0.542 121.824 121.300 -0.032 0.000 3.180 34 W HA 0.328 4.988 4.660 0.001 0.000 0.254 34 W C 0.850 177.356 176.519 -0.022 0.000 1.318 34 W CA -0.156 57.167 57.345 -0.036 0.000 1.608 34 W CB 0.150 29.586 29.460 -0.041 0.000 1.124 34 W HN 0.564 nan 8.180 nan 0.000 0.694 35 A N 0.440 123.396 122.820 0.227 0.000 2.893 35 A HA 0.501 4.822 4.320 0.001 0.000 0.333 35 A C -1.714 175.929 177.584 0.099 0.000 1.152 35 A CA -1.071 51.041 52.037 0.125 0.000 0.782 35 A CB 0.539 19.590 19.000 0.085 0.000 1.108 35 A HN -0.135 nan 8.150 nan 0.000 0.469 36 P HA -0.204 nan 4.420 nan 0.000 0.211 36 P C 1.910 179.249 177.300 0.064 0.000 1.181 36 P CA 2.298 65.427 63.100 0.049 0.000 0.929 36 P CB 0.210 31.927 31.700 0.028 0.000 0.789 37 G N 0.554 109.386 108.800 0.053 0.000 2.877 37 G HA2 -0.171 3.790 3.960 0.001 0.000 0.211 37 G HA3 -0.171 3.790 3.960 0.001 0.000 0.211 37 G C -1.410 173.529 174.900 0.064 0.000 1.367 37 G CA 0.657 45.788 45.100 0.051 0.000 0.807 37 G HN 0.273 nan 8.290 nan 0.000 0.666 38 P HA 0.166 nan 4.420 nan 0.000 0.250 38 P C 0.158 177.510 177.300 0.087 0.000 1.198 38 P CA -0.006 63.128 63.100 0.057 0.000 1.118 38 P CB -0.336 31.386 31.700 0.037 0.000 1.208 39 L N 3.360 124.648 121.223 0.109 0.000 2.931 39 L HA -0.209 4.131 4.340 0.001 0.000 0.321 39 L C 2.439 179.407 176.870 0.162 0.000 1.210 39 L CA 0.215 55.156 54.840 0.167 0.000 0.856 39 L CB 0.069 42.221 42.059 0.156 0.000 1.164 39 L HN 0.629 nan 8.230 nan 0.000 0.527 40 H N 2.624 121.713 119.070 0.032 0.000 2.456 40 H HA -0.082 4.474 4.556 0.001 0.000 0.296 40 H C 1.777 177.115 175.328 0.017 0.000 1.079 40 H CA 1.530 57.596 56.048 0.031 0.000 1.322 40 H CB -0.575 29.212 29.762 0.041 0.000 1.388 40 H HN 0.477 nan 8.280 nan 0.000 0.538 41 V N 1.457 121.072 119.914 -0.499 0.000 2.277 41 V HA -0.313 3.807 4.120 0.001 0.000 0.253 41 V C 2.816 178.794 176.094 -0.194 0.000 1.067 41 V CA 2.107 64.107 62.300 -0.500 0.000 1.047 41 V CB -0.699 30.967 31.823 -0.261 0.000 0.649 41 V HN 0.257 nan 8.190 nan 0.000 0.447 42 L N -0.783 120.399 121.223 -0.068 0.000 2.156 42 L HA -0.105 4.236 4.340 0.001 0.000 0.208 42 L C 2.350 179.197 176.870 -0.039 0.000 1.095 42 L CA 1.695 56.521 54.840 -0.022 0.000 0.770 42 L CB -0.995 41.068 42.059 0.006 0.000 0.914 42 L HN 0.401 nan 8.230 nan 0.000 0.439 43 Q N 0.015 119.785 119.800 -0.050 0.000 1.917 43 Q HA -0.204 4.137 4.340 0.001 0.000 0.205 43 Q C 2.367 178.328 176.000 -0.066 0.000 0.988 43 Q CA 2.536 58.311 55.803 -0.048 0.000 0.851 43 Q CB -0.362 28.362 28.738 -0.022 0.000 0.916 43 Q HN 0.308 nan 8.270 nan 0.000 0.424 44 V N 0.120 119.992 119.914 -0.071 0.000 2.568 44 V HA -0.193 3.928 4.120 0.001 0.000 0.253 44 V C 1.943 178.032 176.094 -0.009 0.000 1.072 44 V CA 2.190 64.475 62.300 -0.027 0.000 1.084 44 V CB -0.954 30.918 31.823 0.081 0.000 0.676 44 V HN 0.514 nan 8.190 nan 0.000 0.469 45 A N -0.055 122.728 122.820 -0.061 0.000 1.898 45 A HA -0.047 4.273 4.320 0.001 0.000 0.216 45 A C 2.094 179.657 177.584 -0.035 0.000 1.181 45 A CA 2.040 54.052 52.037 -0.041 0.000 0.620 45 A CB -0.660 18.347 19.000 0.013 0.000 0.819 45 A HN 0.549 nan 8.150 nan 0.000 0.442 46 L N -0.573 120.641 121.223 -0.015 0.000 2.179 46 L HA 0.062 4.402 4.340 0.001 0.000 0.208 46 L C 2.840 179.680 176.870 -0.052 0.000 1.096 46 L CA 1.430 56.275 54.840 0.008 0.000 0.779 46 L CB -0.914 41.160 42.059 0.024 0.000 0.922 46 L HN 0.390 nan 8.230 nan 0.000 0.443 47 A N -0.716 122.042 122.820 -0.105 0.000 1.873 47 A HA -0.287 4.033 4.320 0.001 0.000 0.218 47 A C 2.230 179.653 177.584 -0.269 0.000 1.193 47 A CA 2.191 54.108 52.037 -0.201 0.000 0.629 47 A CB -1.181 17.652 19.000 -0.279 0.000 0.826 47 A HN 0.375 nan 8.150 nan 0.000 0.447 48 F N 0.093 119.846 119.950 -0.329 0.000 2.216 48 F HA -0.043 4.485 4.527 0.001 0.000 0.300 48 F C 2.587 178.220 175.800 -0.279 0.000 1.085 48 F CA 0.968 58.698 58.000 -0.449 0.000 1.326 48 F CB -0.384 38.148 39.000 -0.781 0.000 1.027 48 F HN 0.333 nan 8.300 nan 0.000 0.497 49 G N 0.088 108.878 108.800 -0.016 0.000 2.424 49 G HA2 -0.152 3.808 3.960 0.001 0.000 0.214 49 G HA3 -0.152 3.808 3.960 0.001 0.000 0.214 49 G C 1.667 176.548 174.900 -0.032 0.000 1.202 49 G CA 0.586 45.693 45.100 0.011 0.000 0.793 49 G HN 0.238 nan 8.290 nan 0.000 0.534 50 L N 0.916 122.102 121.223 -0.061 0.000 2.012 50 L HA -0.118 4.223 4.340 0.001 0.000 0.210 50 L C 3.462 180.271 176.870 -0.101 0.000 1.073 50 L CA 1.107 55.892 54.840 -0.093 0.000 0.748 50 L CB -0.661 41.340 42.059 -0.097 0.000 0.891 50 L HN 0.311 nan 8.230 nan 0.000 0.431 51 A N 0.434 123.177 122.820 -0.127 0.000 1.869 51 A HA -0.264 4.057 4.320 0.001 0.000 0.218 51 A C 2.303 179.908 177.584 0.035 0.000 1.203 51 A CA 2.003 53.969 52.037 -0.119 0.000 0.638 51 A CB -0.997 17.871 19.000 -0.220 0.000 0.831 51 A HN 0.364 nan 8.150 nan 0.000 0.450 52 L N -1.101 120.199 121.223 0.128 0.000 2.012 52 L HA -0.248 4.092 4.340 0.001 0.000 0.210 52 L C 3.153 180.103 176.870 0.134 0.000 1.073 52 L CA 1.290 56.285 54.840 0.259 0.000 0.748 52 L CB -0.574 41.668 42.059 0.305 0.000 0.891 52 L HN 0.504 nan 8.230 nan 0.000 0.431 53 A N -0.149 122.690 122.820 0.032 0.000 1.948 53 A HA -0.267 4.054 4.320 0.001 0.000 0.220 53 A C 2.356 179.926 177.584 -0.023 0.000 1.177 53 A CA 2.544 54.563 52.037 -0.030 0.000 0.636 53 A CB -0.979 17.937 19.000 -0.139 0.000 0.815 53 A HN 0.593 nan 8.150 nan 0.000 0.449 54 T N -2.476 112.053 114.554 -0.040 0.000 2.770 54 T HA -0.030 4.321 4.350 0.001 0.000 0.263 54 T C 1.690 176.380 174.700 -0.016 0.000 1.039 54 T CA 1.201 63.263 62.100 -0.063 0.000 1.142 54 T CB -0.381 68.404 68.868 -0.139 0.000 0.868 54 T HN 0.087 nan 8.240 nan 0.000 0.435 55 L N 1.286 122.535 121.223 0.044 0.000 2.131 55 L HA 0.038 4.379 4.340 0.001 0.000 0.210 55 L C 2.827 179.762 176.870 0.108 0.000 1.092 55 L CA 0.993 55.894 54.840 0.101 0.000 0.759 55 L CB -1.383 40.800 42.059 0.206 0.000 0.903 55 L HN 0.241 nan 8.230 nan 0.000 0.435 56 V N -1.016 118.970 119.914 0.120 0.000 2.453 56 V HA -0.191 3.929 4.120 0.001 0.000 0.247 56 V C 2.582 178.717 176.094 0.070 0.000 1.048 56 V CA 0.943 63.322 62.300 0.132 0.000 1.049 56 V CB -0.368 31.569 31.823 0.189 0.000 0.672 56 V HN 0.438 nan 8.190 nan 0.000 0.457 57 Q N 0.052 119.869 119.800 0.029 0.000 2.046 57 Q HA -0.112 4.229 4.340 0.001 0.000 0.200 57 Q C 2.386 178.390 176.000 0.006 0.000 0.975 57 Q CA 1.942 57.740 55.803 -0.008 0.000 0.836 57 Q CB -0.565 28.151 28.738 -0.036 0.000 0.896 57 Q HN 0.637 nan 8.270 nan 0.000 0.428 58 A N 0.283 123.112 122.820 0.015 0.000 1.819 58 A HA -0.098 4.223 4.320 0.001 0.000 0.215 58 A C 2.339 179.974 177.584 0.086 0.000 1.226 58 A CA 1.662 53.718 52.037 0.031 0.000 0.608 58 A CB -0.891 18.102 19.000 -0.013 0.000 0.877 58 A HN 0.188 nan 8.150 nan 0.000 0.452 59 V N 0.138 120.101 119.914 0.082 0.000 2.591 59 V HA -0.035 4.085 4.120 0.001 0.000 0.249 59 V C 2.605 178.737 176.094 0.063 0.000 1.053 59 V CA 1.429 63.777 62.300 0.079 0.000 1.068 59 V CB -1.111 30.765 31.823 0.088 0.000 0.689 59 V HN 0.673 nan 8.190 nan 0.000 0.462 60 G N -1.345 107.503 108.800 0.080 0.000 2.615 60 G HA2 -0.265 3.696 3.960 0.001 0.000 0.213 60 G HA3 -0.265 3.696 3.960 0.001 0.000 0.213 60 G C 1.282 176.198 174.900 0.025 0.000 1.135 60 G CA 0.775 45.902 45.100 0.046 0.000 0.772 60 G HN 0.707 nan 8.290 nan 0.000 0.542 61 H N -1.110 117.927 119.070 -0.054 0.000 2.539 61 H HA 0.285 4.842 4.556 0.001 0.000 0.269 61 H C 1.566 176.864 175.328 -0.051 0.000 0.980 61 H CA -0.033 55.980 56.048 -0.058 0.000 1.152 61 H CB 0.390 30.130 29.762 -0.036 0.000 1.407 61 H HN 0.390 nan 8.280 nan 0.000 0.564 62 I N -1.085 119.442 120.570 -0.070 0.000 4.547 62 I HA -0.083 4.087 4.170 0.001 0.000 0.303 62 I C 2.047 178.101 176.117 -0.106 0.000 1.188 62 I CA 0.678 61.896 61.300 -0.137 0.000 1.320 62 I CB 0.699 38.617 38.000 -0.135 0.000 1.495 62 I HN 0.169 nan 8.210 nan 0.000 0.462 63 S N -0.875 114.757 115.700 -0.114 0.000 2.564 63 S HA 0.523 4.994 4.470 0.001 0.000 0.231 63 S C 1.555 176.058 174.600 -0.162 0.000 1.067 63 S CA 0.629 58.736 58.200 -0.153 0.000 0.908 63 S CB 1.200 64.202 63.200 -0.329 0.000 0.809 63 S HN 0.493 nan 8.310 nan 0.000 0.491 64 G N 0.935 109.655 108.800 -0.133 0.000 2.624 64 G HA2 0.280 4.241 3.960 0.001 0.000 0.190 64 G HA3 0.280 4.241 3.960 0.001 0.000 0.190 64 G C 0.587 175.598 174.900 0.185 0.000 1.008 64 G CA 0.262 45.351 45.100 -0.018 0.000 0.731 64 G HN 1.707 nan 8.290 nan 0.000 0.478 65 A N -0.287 122.539 122.820 0.011 0.000 2.914 65 A HA -0.178 4.142 4.320 0.001 0.000 0.280 65 A C 1.204 178.961 177.584 0.289 0.000 1.447 65 A CA 2.072 54.186 52.037 0.128 0.000 0.759 65 A CB -2.332 16.785 19.000 0.194 0.000 1.034 65 A HN 1.367 nan 8.150 nan 0.000 0.529 66 H N -0.142 119.018 119.070 0.151 0.000 2.321 66 H HA 0.020 4.576 4.556 0.001 0.000 0.300 66 H C 2.079 177.443 175.328 0.059 0.000 1.087 66 H CA 2.383 58.533 56.048 0.169 0.000 1.319 66 H CB -1.035 28.864 29.762 0.228 0.000 1.379 66 H HN 1.688 nan 8.280 nan 0.000 0.501 67 V N -0.711 119.256 119.914 0.088 0.000 4.482 67 V HA -0.289 3.832 4.120 0.001 0.000 0.232 67 V C -0.121 175.865 176.094 -0.180 0.000 0.583 67 V CA 1.242 63.483 62.300 -0.098 0.000 0.816 67 V CB -2.346 29.346 31.823 -0.219 0.000 0.795 67 V HN 0.648 nan 8.190 nan 0.000 1.066 68 N N -0.232 118.446 118.700 -0.036 0.000 2.752 68 N HA 0.393 5.134 4.740 0.001 0.000 0.268 68 N C -1.895 173.553 175.510 -0.103 0.000 1.190 68 N CA -1.180 51.827 53.050 -0.072 0.000 0.897 68 N CB 2.287 40.797 38.487 0.038 0.000 1.515 68 N HN 0.028 nan 8.380 nan 0.000 0.567 69 P HA -0.076 nan 4.420 nan 0.000 0.220 69 P C 0.817 177.676 177.300 -0.735 0.000 1.144 69 P CA 1.162 63.963 63.100 -0.498 0.000 0.800 69 P CB 0.450 31.910 31.700 -0.399 0.000 0.772 70 A N -0.919 121.723 122.820 -0.296 0.000 1.874 70 A HA -0.089 4.232 4.320 0.001 0.000 0.214 70 A C 2.227 179.763 177.584 -0.080 0.000 1.189 70 A CA 1.397 53.375 52.037 -0.099 0.000 0.615 70 A CB -1.420 17.578 19.000 -0.003 0.000 0.830 70 A HN 0.016 nan 8.150 nan 0.000 0.443 71 V N -0.231 119.640 119.914 -0.072 0.000 2.358 71 V HA -0.189 3.932 4.120 0.001 0.000 0.246 71 V C 2.667 178.768 176.094 0.012 0.000 1.047 71 V CA 2.371 64.608 62.300 -0.105 0.000 1.035 71 V CB -1.260 30.535 31.823 -0.047 0.000 0.658 71 V HN 0.559 nan 8.190 nan 0.000 0.452 72 T N 0.339 114.925 114.554 0.054 0.000 2.788 72 T HA -0.114 4.236 4.350 0.001 0.000 0.268 72 T C 1.679 176.504 174.700 0.208 0.000 1.044 72 T CA 1.459 63.677 62.100 0.196 0.000 1.139 72 T CB -0.335 68.636 68.868 0.171 0.000 0.867 72 T HN 0.324 nan 8.240 nan 0.000 0.454 73 F N 1.672 121.687 119.950 0.108 0.000 2.186 73 F HA 0.174 4.701 4.527 0.001 0.000 0.299 73 F C 2.639 178.446 175.800 0.011 0.000 1.090 73 F CA -0.061 57.980 58.000 0.068 0.000 1.307 73 F CB -1.402 37.634 39.000 0.060 0.000 1.019 73 F HN 0.144 nan 8.300 nan 0.000 0.489 74 A N -0.640 122.231 122.820 0.086 0.000 1.972 74 A HA -0.171 4.149 4.320 0.001 0.000 0.219 74 A C 2.037 179.557 177.584 -0.106 0.000 1.169 74 A CA 1.340 53.273 52.037 -0.174 0.000 0.635 74 A CB -1.238 17.468 19.000 -0.490 0.000 0.810 74 A HN 0.289 nan 8.150 nan 0.000 0.446 75 F N -1.087 118.951 119.950 0.146 0.000 2.293 75 F HA 0.031 4.559 4.527 0.001 0.000 0.297 75 F C 1.934 177.824 175.800 0.151 0.000 1.089 75 F CA 0.969 59.091 58.000 0.205 0.000 1.377 75 F CB -0.296 38.735 39.000 0.053 0.000 1.051 75 F HN 0.260 nan 8.300 nan 0.000 0.511 76 L N 0.261 121.654 121.223 0.282 0.000 1.988 76 L HA -0.156 4.185 4.340 0.001 0.000 0.207 76 L C 2.426 179.392 176.870 0.159 0.000 1.071 76 L CA 1.763 56.725 54.840 0.204 0.000 0.744 76 L CB -0.882 41.304 42.059 0.212 0.000 0.893 76 L HN 0.043 nan 8.230 nan 0.000 0.433 77 V N -1.197 118.801 119.914 0.139 0.000 2.282 77 V HA -0.218 3.903 4.120 0.001 0.000 0.249 77 V C 2.472 178.655 176.094 0.149 0.000 1.057 77 V CA 1.733 64.101 62.300 0.113 0.000 1.032 77 V CB -2.543 29.328 31.823 0.079 0.000 0.645 77 V HN 0.555 nan 8.190 nan 0.000 0.447 78 G N -0.522 108.395 108.800 0.194 0.000 2.621 78 G HA2 -0.216 3.745 3.960 0.001 0.000 0.215 78 G HA3 -0.216 3.745 3.960 0.001 0.000 0.215 78 G C 0.962 175.946 174.900 0.139 0.000 1.127 78 G CA 1.187 46.428 45.100 0.235 0.000 0.747 78 G HN 1.151 nan 8.290 nan 0.000 0.561 79 S N -1.690 114.090 115.700 0.133 0.000 3.521 79 S HA -0.221 4.250 4.470 0.001 0.000 0.362 79 S C 1.583 176.235 174.600 0.085 0.000 1.044 79 S CA 1.544 59.804 58.200 0.099 0.000 1.091 79 S CB -1.007 62.246 63.200 0.088 0.000 0.908 79 S HN 0.640 nan 8.310 nan 0.000 0.473 80 Q N -0.814 119.060 119.800 0.122 0.000 2.442 80 Q HA 0.355 4.696 4.340 0.001 0.000 0.228 80 Q C 1.081 177.130 176.000 0.082 0.000 0.902 80 Q CA 0.714 56.584 55.803 0.112 0.000 0.933 80 Q CB 0.284 29.144 28.738 0.203 0.000 1.071 80 Q HN 0.717 nan 8.270 nan 0.000 0.562 81 M N 0.103 119.760 119.600 0.096 0.000 2.823 81 M HA 0.247 4.728 4.480 0.001 0.000 0.282 81 M C 0.184 176.502 176.300 0.031 0.000 1.177 81 M CA -0.641 54.678 55.300 0.031 0.000 0.871 81 M CB 1.750 34.347 32.600 -0.005 0.000 1.595 81 M HN -0.138 nan 8.290 nan 0.000 0.524 82 S N 0.355 116.058 115.700 0.005 0.000 2.565 82 S HA 0.323 4.794 4.470 0.001 0.000 0.290 82 S C 0.503 175.120 174.600 0.028 0.000 1.150 82 S CA -0.922 57.288 58.200 0.018 0.000 1.058 82 S CB 1.203 64.410 63.200 0.012 0.000 1.032 82 S HN 0.795 nan 8.310 nan 0.000 0.510 83 L N 1.532 122.778 121.223 0.037 0.000 2.265 83 L HA -0.010 4.331 4.340 0.001 0.000 0.215 83 L C 1.729 178.634 176.870 0.059 0.000 1.117 83 L CA 1.444 56.316 54.840 0.053 0.000 0.782 83 L CB -0.962 41.123 42.059 0.043 0.000 0.914 83 L HN 0.907 nan 8.230 nan 0.000 0.441 84 L N 0.396 121.646 121.223 0.045 0.000 1.961 84 L HA -0.173 4.168 4.340 0.001 0.000 0.209 84 L C 2.764 179.705 176.870 0.119 0.000 1.075 84 L CA 1.742 56.620 54.840 0.063 0.000 0.749 84 L CB -0.763 41.301 42.059 0.009 0.000 0.890 84 L HN 0.116 nan 8.230 nan 0.000 0.433 85 R N -0.520 120.058 120.500 0.130 0.000 2.103 85 R HA -0.200 4.140 4.340 0.001 0.000 0.242 85 R C 2.099 178.304 176.300 -0.158 0.000 1.142 85 R CA 1.527 57.654 56.100 0.047 0.000 0.960 85 R CB -0.539 29.716 30.300 -0.074 0.000 0.858 85 R HN 0.621 nan 8.270 nan 0.000 0.439 86 A N 0.186 122.958 122.820 -0.080 0.000 2.125 86 A HA -0.144 4.177 4.320 0.001 0.000 0.219 86 A C 1.867 179.530 177.584 0.132 0.000 1.156 86 A CA 1.116 53.152 52.037 -0.001 0.000 0.671 86 A CB -0.235 18.826 19.000 0.102 0.000 0.794 86 A HN 0.423 nan 8.150 nan 0.000 0.459 87 I N -1.995 118.657 120.570 0.136 0.000 3.265 87 I HA 0.020 4.191 4.170 0.001 0.000 0.282 87 I C 2.015 178.233 176.117 0.169 0.000 1.207 87 I CA 0.618 62.023 61.300 0.176 0.000 1.449 87 I CB -0.326 37.762 38.000 0.147 0.000 1.121 87 I HN 0.282 nan 8.210 nan 0.000 0.442 88 C N 0.404 119.802 119.300 0.164 0.000 2.429 88 C HA -0.172 4.289 4.460 0.001 0.000 0.277 88 C C 2.532 177.626 174.990 0.173 0.000 1.262 88 C CA 0.796 59.905 59.018 0.151 0.000 1.733 88 C CB -1.339 26.461 27.740 0.100 0.000 2.010 88 C HN 0.516 nan 8.230 nan 0.000 0.483 89 Y N 0.902 121.163 120.300 -0.065 0.000 2.145 89 Y HA -0.153 4.397 4.550 0.001 0.000 0.286 89 Y C 2.605 178.496 175.900 -0.015 0.000 1.145 89 Y CA 1.292 59.351 58.100 -0.068 0.000 1.148 89 Y CB -1.174 37.255 38.460 -0.051 0.000 0.981 89 Y HN 0.124 nan 8.280 nan 0.000 0.507 90 V N -0.140 119.887 119.914 0.189 0.000 2.343 90 V HA -0.249 3.871 4.120 0.001 0.000 0.247 90 V C 2.408 178.566 176.094 0.107 0.000 1.051 90 V CA 1.759 64.122 62.300 0.104 0.000 1.036 90 V CB -1.086 30.815 31.823 0.130 0.000 0.654 90 V HN 0.425 nan 8.190 nan 0.000 0.451 91 V N -1.292 118.697 119.914 0.126 0.000 2.809 91 V HA 0.017 4.138 4.120 0.001 0.000 0.256 91 V C 2.287 178.459 176.094 0.129 0.000 1.080 91 V CA 1.689 64.058 62.300 0.116 0.000 1.102 91 V CB -0.951 30.946 31.823 0.123 0.000 0.705 91 V HN 0.367 nan 8.190 nan 0.000 0.475 92 A N -0.296 122.594 122.820 0.116 0.000 2.021 92 A HA 0.007 4.327 4.320 0.001 0.000 0.216 92 A C 2.178 179.840 177.584 0.130 0.000 1.163 92 A CA 1.229 53.352 52.037 0.144 0.000 0.676 92 A CB -0.261 18.758 19.000 0.033 0.000 0.818 92 A HN 0.613 nan 8.150 nan 0.000 0.453 93 Q N -0.283 119.551 119.800 0.058 0.000 2.096 93 Q HA 0.101 4.441 4.340 0.001 0.000 0.197 93 Q C 1.940 177.969 176.000 0.050 0.000 0.964 93 Q CA 1.035 56.846 55.803 0.014 0.000 0.838 93 Q CB -0.243 28.488 28.738 -0.013 0.000 0.906 93 Q HN 0.615 nan 8.270 nan 0.000 0.444 94 L N 0.410 121.675 121.223 0.070 0.000 2.042 94 L HA -0.204 4.137 4.340 0.001 0.000 0.210 94 L C 2.213 179.198 176.870 0.193 0.000 1.076 94 L CA 1.042 55.938 54.840 0.093 0.000 0.749 94 L CB -0.412 41.616 42.059 -0.051 0.000 0.893 94 L HN 0.281 nan 8.230 nan 0.000 0.432 95 L N -0.807 120.536 121.223 0.200 0.000 2.156 95 L HA -0.062 4.278 4.340 0.001 0.000 0.208 95 L C 2.642 179.640 176.870 0.213 0.000 1.095 95 L CA 1.026 56.036 54.840 0.284 0.000 0.770 95 L CB -1.002 41.277 42.059 0.366 0.000 0.914 95 L HN 0.292 nan 8.230 nan 0.000 0.439 96 G N -0.119 108.694 108.800 0.022 0.000 2.434 96 G HA2 -0.220 3.741 3.960 0.001 0.000 0.214 96 G HA3 -0.220 3.741 3.960 0.001 0.000 0.214 96 G C 1.781 176.561 174.900 -0.200 0.000 1.202 96 G CA 0.825 45.655 45.100 -0.450 0.000 0.788 96 G HN 0.421 nan 8.290 nan 0.000 0.539 97 A N 0.346 123.162 122.820 -0.006 0.000 1.852 97 A HA -0.105 4.215 4.320 0.001 0.000 0.217 97 A C 2.612 180.260 177.584 0.106 0.000 1.215 97 A CA 2.633 54.728 52.037 0.097 0.000 0.641 97 A CB -1.147 17.965 19.000 0.186 0.000 0.838 97 A HN 0.409 nan 8.150 nan 0.000 0.450 98 V N -0.162 119.856 119.914 0.172 0.000 2.324 98 V HA -0.313 3.808 4.120 0.001 0.000 0.250 98 V C 3.008 179.156 176.094 0.090 0.000 1.060 98 V CA 2.331 64.722 62.300 0.153 0.000 1.042 98 V CB -1.425 30.536 31.823 0.231 0.000 0.650 98 V HN 0.700 nan 8.190 nan 0.000 0.450 99 A N 0.448 123.305 122.820 0.061 0.000 1.873 99 A HA -0.032 4.288 4.320 0.001 0.000 0.215 99 A C 2.442 180.009 177.584 -0.028 0.000 1.186 99 A CA 1.752 53.804 52.037 0.026 0.000 0.616 99 A CB -1.256 17.760 19.000 0.028 0.000 0.823 99 A HN 0.531 nan 8.150 nan 0.000 0.442 100 G N -0.740 108.009 108.800 -0.086 0.000 2.448 100 G HA2 0.055 4.016 3.960 0.001 0.000 0.219 100 G HA3 0.055 4.016 3.960 0.001 0.000 0.219 100 G C 1.542 176.512 174.900 0.117 0.000 1.127 100 G CA 1.302 46.385 45.100 -0.028 0.000 0.766 100 G HN 0.783 nan 8.290 nan 0.000 0.552 101 A N 0.702 123.579 122.820 0.096 0.000 2.021 101 A HA 0.521 4.841 4.320 0.001 0.000 0.216 101 A C 2.702 180.361 177.584 0.125 0.000 1.163 101 A CA 1.623 53.726 52.037 0.110 0.000 0.676 101 A CB -0.421 18.628 19.000 0.081 0.000 0.818 101 A HN 0.566 nan 8.150 nan 0.000 0.453 102 A N 0.271 123.146 122.820 0.092 0.000 1.873 102 A HA 0.023 4.344 4.320 0.001 0.000 0.215 102 A C 2.348 180.024 177.584 0.154 0.000 1.186 102 A CA 2.136 54.225 52.037 0.088 0.000 0.616 102 A CB -1.330 17.697 19.000 0.045 0.000 0.823 102 A HN 1.086 nan 8.150 nan 0.000 0.442 103 V N -1.260 118.725 119.914 0.118 0.000 2.255 103 V HA -0.255 3.866 4.120 0.001 0.000 0.247 103 V C 2.331 178.569 176.094 0.241 0.000 1.051 103 V CA 2.121 64.493 62.300 0.119 0.000 1.018 103 V CB -1.382 30.422 31.823 -0.032 0.000 0.641 103 V HN 0.405 nan 8.190 nan 0.000 0.445 104 L N 0.156 121.591 121.223 0.354 0.000 2.021 104 L HA -0.240 4.100 4.340 0.001 0.000 0.215 104 L C 2.457 179.411 176.870 0.140 0.000 1.074 104 L CA 2.839 57.837 54.840 0.263 0.000 0.760 104 L CB -1.365 40.750 42.059 0.093 0.000 0.889 104 L HN 0.535 nan 8.230 nan 0.000 0.433 105 Y N 0.364 120.688 120.300 0.039 0.000 2.151 105 Y HA -0.341 4.210 4.550 0.001 0.000 0.284 105 Y C 2.818 178.726 175.900 0.013 0.000 1.166 105 Y CA 2.472 60.574 58.100 0.002 0.000 1.163 105 Y CB -0.416 38.043 38.460 -0.002 0.000 0.974 105 Y HN 0.531 nan 8.280 nan 0.000 0.511 106 S N -0.987 114.845 115.700 0.220 0.000 2.481 106 S HA -0.091 4.380 4.470 0.001 0.000 0.231 106 S C 1.606 176.242 174.600 0.061 0.000 0.996 106 S CA 0.909 59.196 58.200 0.145 0.000 0.942 106 S CB -0.789 62.497 63.200 0.144 0.000 0.768 106 S HN 0.408 nan 8.310 nan 0.000 0.520 107 V N -1.581 118.373 119.914 0.067 0.000 3.621 107 V HA 0.334 4.455 4.120 0.001 0.000 0.263 107 V C 0.864 176.971 176.094 0.022 0.000 1.272 107 V CA 0.501 62.840 62.300 0.066 0.000 1.080 107 V CB -0.438 31.475 31.823 0.149 0.000 0.816 107 V HN 0.480 nan 8.190 nan 0.000 0.451 108 T N 2.291 116.817 114.554 -0.046 0.000 2.767 108 T HA 0.607 4.958 4.350 0.001 0.000 0.284 108 T C -2.749 171.843 174.700 -0.181 0.000 0.973 108 T CA -1.943 60.102 62.100 -0.090 0.000 0.996 108 T CB 1.251 70.035 68.868 -0.140 0.000 0.927 108 T HN 0.271 nan 8.240 nan 0.000 0.456 109 P HA 0.128 nan 4.420 nan 0.000 0.266 109 P C -2.035 175.123 177.300 -0.237 0.000 1.193 109 P CA -1.111 61.896 63.100 -0.156 0.000 0.770 109 P CB 0.026 31.668 31.700 -0.097 0.000 0.836 110 P HA -0.299 nan 4.420 nan 0.000 0.213 110 P C 1.324 178.493 177.300 -0.218 0.000 1.176 110 P CA 2.443 65.406 63.100 -0.228 0.000 0.919 110 P CB -0.523 31.087 31.700 -0.151 0.000 0.791 111 A N -1.402 121.314 122.820 -0.173 0.000 2.159 111 A HA -0.213 4.108 4.320 0.001 0.000 0.222 111 A C 2.080 179.514 177.584 -0.249 0.000 1.163 111 A CA 2.259 54.196 52.037 -0.166 0.000 0.664 111 A CB -1.504 17.425 19.000 -0.118 0.000 0.803 111 A HN 0.140 nan 8.150 nan 0.000 0.470 112 V N -0.495 119.205 119.914 -0.357 0.000 2.743 112 V HA -0.022 4.099 4.120 0.001 0.000 0.237 112 V C 1.347 177.113 176.094 -0.546 0.000 1.113 112 V CA 0.811 62.747 62.300 -0.608 0.000 1.141 112 V CB -0.516 30.725 31.823 -0.970 0.000 0.873 112 V HN 0.707 nan 8.190 nan 0.000 0.486 113 R N 2.426 122.662 120.500 -0.440 0.000 3.955 113 R HA 0.242 4.583 4.340 0.001 0.000 0.170 113 R C 0.949 177.098 176.300 -0.252 0.000 1.821 113 R CA 0.713 56.602 56.100 -0.351 0.000 1.329 113 R CB -0.962 29.097 30.300 -0.402 0.000 1.345 113 R HN 0.317 nan 8.270 nan 0.000 0.763 114 G N 1.610 110.269 108.800 -0.235 0.000 2.609 114 G HA2 -0.252 3.708 3.960 0.001 0.000 0.167 114 G HA3 -0.252 3.708 3.960 0.001 0.000 0.167 114 G C 0.497 175.338 174.900 -0.097 0.000 1.668 114 G CA 0.093 45.099 45.100 -0.156 0.000 0.886 114 G HN 0.651 nan 8.290 nan 0.000 0.378 115 N N 0.323 118.970 118.700 -0.089 0.000 2.501 115 N HA 0.207 4.948 4.740 0.001 0.000 0.195 115 N C 0.313 175.786 175.510 -0.063 0.000 1.213 115 N CA -0.185 52.825 53.050 -0.067 0.000 0.864 115 N CB 0.016 38.458 38.487 -0.075 0.000 0.999 115 N HN 0.307 nan 8.380 nan 0.000 0.454 116 L N -0.874 120.310 121.223 -0.065 0.000 4.089 116 L HA -0.347 3.994 4.340 0.001 0.000 0.408 116 L C 0.207 177.054 176.870 -0.038 0.000 1.184 116 L CA 0.126 54.939 54.840 -0.045 0.000 0.947 116 L CB -1.723 40.335 42.059 -0.001 0.000 2.066 116 L HN 0.315 nan 8.230 nan 0.000 0.851 117 A N -1.017 121.773 122.820 -0.050 0.000 2.846 117 A HA -0.209 4.112 4.320 0.001 0.000 0.287 117 A C 0.211 177.781 177.584 -0.023 0.000 1.469 117 A CA 0.916 52.947 52.037 -0.011 0.000 0.757 117 A CB -1.497 17.533 19.000 0.050 0.000 1.033 117 A HN 0.680 nan 8.150 nan 0.000 0.516 118 L N 0.647 121.828 121.223 -0.069 0.000 2.513 118 L HA 0.273 4.613 4.340 0.001 0.000 0.272 118 L C 0.585 177.370 176.870 -0.143 0.000 1.187 118 L CA 0.522 55.290 54.840 -0.121 0.000 0.895 118 L CB -0.023 41.951 42.059 -0.142 0.000 1.147 118 L HN 0.464 nan 8.230 nan 0.000 0.483 119 N N 2.927 121.479 118.700 -0.248 0.000 2.411 119 N HA 0.148 4.889 4.740 0.001 0.000 0.261 119 N C -0.924 174.428 175.510 -0.265 0.000 1.248 119 N CA 0.511 53.351 53.050 -0.349 0.000 0.885 119 N CB 0.348 38.317 38.487 -0.863 0.000 1.062 119 N HN 0.656 nan 8.380 nan 0.000 0.471 120 T N 2.482 117.028 114.554 -0.014 0.000 2.991 120 T HA 0.255 4.606 4.350 0.001 0.000 0.303 120 T C -0.045 174.761 174.700 0.178 0.000 1.015 120 T CA -0.713 61.445 62.100 0.096 0.000 1.007 120 T CB 0.832 69.715 68.868 0.024 0.000 1.034 120 T HN 0.200 nan 8.240 nan 0.000 0.446 121 L N 2.659 124.001 121.223 0.198 0.000 2.506 121 L HA 0.184 4.524 4.340 0.001 0.000 0.281 121 L C 0.986 177.927 176.870 0.118 0.000 1.228 121 L CA -0.347 54.578 54.840 0.141 0.000 0.850 121 L CB -0.028 42.066 42.059 0.059 0.000 1.110 121 L HN 0.714 nan 8.230 nan 0.000 0.496 122 H N 4.628 123.716 119.070 0.029 0.000 2.871 122 H HA 0.041 4.597 4.556 0.001 0.000 0.355 122 H C -1.417 173.905 175.328 -0.010 0.000 1.092 122 H CA -0.724 55.321 56.048 -0.005 0.000 1.420 122 H CB 0.842 30.573 29.762 -0.052 0.000 1.400 122 H HN 0.334 nan 8.280 nan 0.000 0.604 123 P HA -0.244 nan 4.420 nan 0.000 0.214 123 P C 1.127 178.382 177.300 -0.075 0.000 1.164 123 P CA 2.502 65.458 63.100 -0.240 0.000 0.942 123 P CB -0.304 31.195 31.700 -0.336 0.000 0.791 124 G N -0.616 108.175 108.800 -0.016 0.000 2.712 124 G HA2 0.073 4.033 3.960 0.001 0.000 0.212 124 G HA3 0.073 4.033 3.960 0.001 0.000 0.212 124 G C 0.674 175.611 174.900 0.061 0.000 1.142 124 G CA -0.074 45.047 45.100 0.034 0.000 0.789 124 G HN 0.229 nan 8.290 nan 0.000 0.535 125 V N 0.900 120.870 119.914 0.093 0.000 2.811 125 V HA 0.351 4.471 4.120 0.001 0.000 0.302 125 V C 0.609 176.747 176.094 0.073 0.000 1.063 125 V CA 0.069 62.425 62.300 0.093 0.000 1.088 125 V CB 1.516 33.412 31.823 0.123 0.000 0.982 125 V HN 0.217 nan 8.190 nan 0.000 0.485 126 S N 1.416 117.162 115.700 0.076 0.000 2.786 126 S HA 0.402 4.873 4.470 0.001 0.000 0.307 126 S C 1.019 175.654 174.600 0.058 0.000 1.121 126 S CA -0.098 58.144 58.200 0.070 0.000 0.975 126 S CB 1.788 65.035 63.200 0.078 0.000 1.220 126 S HN 0.688 nan 8.310 nan 0.000 0.550 127 V N -0.194 119.763 119.914 0.071 0.000 2.548 127 V HA 0.161 4.282 4.120 0.001 0.000 0.249 127 V C 1.971 178.098 176.094 0.055 0.000 1.055 127 V CA 1.853 64.168 62.300 0.025 0.000 1.065 127 V CB -1.573 30.337 31.823 0.144 0.000 0.681 127 V HN 0.833 nan 8.190 nan 0.000 0.462 128 G N -0.001 108.871 108.800 0.121 0.000 2.404 128 G HA2 -0.192 3.769 3.960 0.001 0.000 0.215 128 G HA3 -0.192 3.769 3.960 0.001 0.000 0.215 128 G C 1.513 176.468 174.900 0.092 0.000 1.174 128 G CA 0.950 46.122 45.100 0.119 0.000 0.780 128 G HN 0.602 nan 8.290 nan 0.000 0.537 129 Q N 0.519 120.380 119.800 0.102 0.000 2.020 129 Q HA -0.033 4.308 4.340 0.001 0.000 0.202 129 Q C 3.022 179.095 176.000 0.122 0.000 0.982 129 Q CA 1.290 57.174 55.803 0.135 0.000 0.838 129 Q CB -0.416 28.416 28.738 0.157 0.000 0.899 129 Q HN 0.421 nan 8.270 nan 0.000 0.423 130 A N 1.157 124.019 122.820 0.070 0.000 1.869 130 A HA -0.265 4.056 4.320 0.001 0.000 0.218 130 A C 2.343 179.882 177.584 -0.074 0.000 1.203 130 A CA 2.348 54.380 52.037 -0.008 0.000 0.638 130 A CB -1.345 17.579 19.000 -0.126 0.000 0.831 130 A HN 0.399 nan 8.150 nan 0.000 0.450 131 T N 0.358 114.856 114.554 -0.093 0.000 2.833 131 T HA -0.097 4.253 4.350 0.001 0.000 0.269 131 T C 1.764 176.437 174.700 -0.044 0.000 1.054 131 T CA 1.332 63.377 62.100 -0.091 0.000 1.135 131 T CB -0.308 68.558 68.868 -0.002 0.000 0.869 131 T HN 0.360 nan 8.240 nan 0.000 0.466 132 I N 0.859 121.442 120.570 0.023 0.000 2.163 132 I HA -0.096 4.075 4.170 0.001 0.000 0.240 132 I C 2.569 178.743 176.117 0.095 0.000 1.081 132 I CA 1.019 62.347 61.300 0.046 0.000 1.353 132 I CB -1.434 36.678 38.000 0.186 0.000 1.054 132 I HN 0.119 nan 8.210 nan 0.000 0.407 133 V N 1.086 121.106 119.914 0.177 0.000 2.282 133 V HA -0.259 3.862 4.120 0.001 0.000 0.249 133 V C 2.547 178.712 176.094 0.117 0.000 1.057 133 V CA 1.778 64.203 62.300 0.209 0.000 1.032 133 V CB -0.642 31.278 31.823 0.161 0.000 0.645 133 V HN 0.400 nan 8.190 nan 0.000 0.447 134 E N -0.607 119.596 120.200 0.004 0.000 2.268 134 E HA -0.080 4.271 4.350 0.001 0.000 0.195 134 E C 2.094 178.654 176.600 -0.066 0.000 0.995 134 E CA 0.858 57.233 56.400 -0.042 0.000 0.836 134 E CB -0.081 29.548 29.700 -0.119 0.000 0.763 134 E HN 0.596 nan 8.360 nan 0.000 0.491 135 I N -0.240 120.246 120.570 -0.140 0.000 2.193 135 I HA -0.222 3.949 4.170 0.001 0.000 0.240 135 I C 1.985 177.927 176.117 -0.291 0.000 1.084 135 I CA 0.922 62.061 61.300 -0.268 0.000 1.365 135 I CB -0.257 37.474 38.000 -0.449 0.000 1.064 135 I HN 0.011 nan 8.210 nan 0.000 0.410 136 F N 0.713 120.629 119.950 -0.057 0.000 2.216 136 F HA -0.190 4.337 4.527 0.001 0.000 0.300 136 F C 2.299 178.050 175.800 -0.082 0.000 1.085 136 F CA 0.993 58.939 58.000 -0.091 0.000 1.326 136 F CB -0.387 38.521 39.000 -0.154 0.000 1.027 136 F HN -0.011 nan 8.300 nan 0.000 0.497 137 L N -0.837 120.444 121.223 0.096 0.000 2.093 137 L HA -0.163 4.178 4.340 0.001 0.000 0.208 137 L C 2.218 179.135 176.870 0.078 0.000 1.085 137 L CA 1.398 56.274 54.840 0.061 0.000 0.755 137 L CB -1.001 41.074 42.059 0.027 0.000 0.904 137 L HN 0.099 nan 8.230 nan 0.000 0.435 138 T N -0.188 114.395 114.554 0.049 0.000 3.014 138 T HA -0.043 4.307 4.350 0.001 0.000 0.263 138 T C 1.909 176.623 174.700 0.023 0.000 1.078 138 T CA 0.533 62.689 62.100 0.093 0.000 1.135 138 T CB 0.061 68.954 68.868 0.040 0.000 0.895 138 T HN 0.178 nan 8.240 nan 0.000 0.480 139 L N 1.407 122.614 121.223 -0.027 0.000 2.005 139 L HA -0.184 4.156 4.340 0.001 0.000 0.207 139 L C 2.853 179.699 176.870 -0.040 0.000 1.072 139 L CA 1.608 56.406 54.840 -0.071 0.000 0.744 139 L CB -0.286 41.740 42.059 -0.055 0.000 0.895 139 L HN 0.294 nan 8.230 nan 0.000 0.433 140 Q N -0.674 119.148 119.800 0.036 0.000 2.119 140 Q HA -0.273 4.068 4.340 0.001 0.000 0.201 140 Q C 1.934 177.977 176.000 0.072 0.000 0.972 140 Q CA 2.119 57.948 55.803 0.043 0.000 0.847 140 Q CB -1.158 27.610 28.738 0.051 0.000 0.903 140 Q HN 0.477 nan 8.270 nan 0.000 0.433 141 F N 0.774 120.685 119.950 -0.064 0.000 2.113 141 F HA -0.007 4.521 4.527 0.001 0.000 0.297 141 F C 1.777 177.492 175.800 -0.141 0.000 1.103 141 F CA 1.024 58.983 58.000 -0.068 0.000 1.248 141 F CB -0.396 38.580 39.000 -0.040 0.000 0.999 141 F HN -0.004 nan 8.300 nan 0.000 0.475 142 V N 0.334 119.949 119.914 -0.499 0.000 2.759 142 V HA -0.205 3.916 4.120 0.001 0.000 0.256 142 V C 2.216 177.906 176.094 -0.673 0.000 1.080 142 V CA 1.271 63.114 62.300 -0.762 0.000 1.101 142 V CB -0.450 31.001 31.823 -0.621 0.000 0.698 142 V HN 0.361 nan 8.190 nan 0.000 0.477 143 L N -0.787 120.190 121.223 -0.410 0.000 2.162 143 L HA -0.027 4.314 4.340 0.001 0.000 0.205 143 L C 2.364 179.076 176.870 -0.264 0.000 1.086 143 L CA 1.774 56.428 54.840 -0.311 0.000 0.778 143 L CB -0.737 41.249 42.059 -0.122 0.000 0.928 143 L HN 0.445 nan 8.230 nan 0.000 0.446 144 C N -0.599 118.581 119.300 -0.200 0.000 2.446 144 C HA -0.113 4.348 4.460 0.001 0.000 0.277 144 C C 2.733 177.601 174.990 -0.202 0.000 1.275 144 C CA 0.693 59.639 59.018 -0.120 0.000 1.727 144 C CB -0.784 26.962 27.740 0.012 0.000 2.010 144 C HN 0.542 nan 8.230 nan 0.000 0.486 145 I N -0.155 120.182 120.570 -0.388 0.000 2.252 145 I HA -0.110 4.060 4.170 0.001 0.000 0.245 145 I C 2.288 178.188 176.117 -0.362 0.000 1.102 145 I CA 1.467 62.461 61.300 -0.510 0.000 1.385 145 I CB -0.579 36.952 38.000 -0.782 0.000 1.064 145 I HN 0.194 nan 8.210 nan 0.000 0.414 146 F N 1.122 120.663 119.950 -0.681 0.000 2.126 146 F HA -0.207 4.321 4.527 0.001 0.000 0.299 146 F C 2.535 177.915 175.800 -0.700 0.000 1.096 146 F CA 1.217 58.765 58.000 -0.754 0.000 1.255 146 F CB -0.922 37.395 39.000 -1.139 0.000 0.997 146 F HN 0.025 nan 8.300 nan 0.000 0.479 147 A N -0.982 121.544 122.820 -0.489 0.000 2.066 147 A HA -0.094 4.227 4.320 0.001 0.000 0.218 147 A C 2.108 179.689 177.584 -0.004 0.000 1.157 147 A CA 1.822 53.764 52.037 -0.160 0.000 0.670 147 A CB -1.092 17.901 19.000 -0.012 0.000 0.804 147 A HN 0.427 nan 8.150 nan 0.000 0.453 148 T N -5.004 109.570 114.554 0.034 0.000 3.040 148 T HA 0.075 4.426 4.350 0.001 0.000 0.252 148 T C 1.559 176.427 174.700 0.281 0.000 1.064 148 T CA 0.607 62.794 62.100 0.145 0.000 1.110 148 T CB -0.511 68.464 68.868 0.179 0.000 0.921 148 T HN 0.520 nan 8.240 nan 0.000 0.480 149 Y N 1.322 121.629 120.300 0.013 0.000 2.511 149 Y HA 0.227 4.778 4.550 0.001 0.000 0.279 149 Y C 0.750 176.656 175.900 0.010 0.000 1.157 149 Y CA -0.587 57.533 58.100 0.033 0.000 1.300 149 Y CB 0.311 38.837 38.460 0.110 0.000 1.052 149 Y HN 0.233 nan 8.280 nan 0.000 0.529 150 D N 1.412 121.906 120.400 0.158 0.000 2.422 150 D HA -0.008 4.632 4.640 0.001 0.000 0.227 150 D C 1.045 177.410 176.300 0.108 0.000 1.190 150 D CA -0.110 53.972 54.000 0.137 0.000 0.905 150 D CB 0.589 41.523 40.800 0.224 0.000 1.034 150 D HN 0.456 nan 8.370 nan 0.000 0.507 151 E N 3.854 124.107 120.200 0.088 0.000 2.035 151 E HA -0.380 3.971 4.350 0.001 0.000 0.204 151 E C 1.557 178.207 176.600 0.083 0.000 1.025 151 E CA 1.278 57.718 56.400 0.066 0.000 0.835 151 E CB -0.171 29.557 29.700 0.048 0.000 0.764 151 E HN 0.437 nan 8.360 nan 0.000 0.457 152 R N 0.829 121.408 120.500 0.132 0.000 2.165 152 R HA -0.187 4.153 4.340 0.001 0.000 0.254 152 R C 1.496 177.873 176.300 0.129 0.000 1.153 152 R CA 1.629 57.831 56.100 0.170 0.000 0.971 152 R CB -0.942 29.543 30.300 0.308 0.000 0.878 152 R HN 0.228 nan 8.270 nan 0.000 0.449 153 R N 2.095 122.628 120.500 0.055 0.000 2.491 153 R HA 0.007 4.348 4.340 0.001 0.000 0.283 153 R C -0.237 176.056 176.300 -0.010 0.000 1.072 153 R CA 0.301 56.358 56.100 -0.071 0.000 1.048 153 R CB 0.333 30.513 30.300 -0.200 0.000 0.983 153 R HN 0.394 nan 8.270 nan 0.000 0.450 154 N N 1.966 120.660 118.700 -0.009 0.000 3.622 154 N HA 0.252 4.993 4.740 0.001 0.000 0.352 154 N C 0.233 175.746 175.510 0.005 0.000 1.559 154 N CA -0.123 52.930 53.050 0.006 0.000 0.801 154 N CB 0.209 38.706 38.487 0.017 0.000 2.399 154 N HN 0.581 nan 8.380 nan 0.000 0.545 155 G N 0.554 109.360 108.800 0.010 0.000 4.045 155 G HA2 -0.204 3.756 3.960 0.001 0.000 0.261 155 G HA3 -0.204 3.756 3.960 0.001 0.000 0.261 155 G C -0.778 174.128 174.900 0.011 0.000 1.772 155 G CA 0.155 45.261 45.100 0.011 0.000 1.264 155 G HN 0.738 nan 8.290 nan 0.000 0.609 156 R N 0.034 120.542 120.500 0.012 0.000 2.818 156 R HA 0.451 4.791 4.340 0.001 0.000 0.258 156 R C -0.141 176.172 176.300 0.021 0.000 1.797 156 R CA -0.418 55.691 56.100 0.016 0.000 1.532 156 R CB 0.601 30.910 30.300 0.015 0.000 1.413 156 R HN 0.255 nan 8.270 nan 0.000 0.622 157 L N 0.271 121.509 121.223 0.025 0.000 2.590 157 L HA 0.299 4.639 4.340 0.001 0.000 0.227 157 L C 1.603 178.500 176.870 0.045 0.000 1.099 157 L CA 1.024 55.886 54.840 0.036 0.000 0.872 157 L CB 0.118 42.199 42.059 0.036 0.000 1.088 157 L HN 0.815 nan 8.230 nan 0.000 0.479 158 G N -0.564 108.257 108.800 0.035 0.000 2.950 158 G HA2 -0.335 3.626 3.960 0.001 0.000 0.299 158 G HA3 -0.335 3.626 3.960 0.001 0.000 0.299 158 G C 0.357 175.273 174.900 0.027 0.000 1.310 158 G CA 0.175 45.295 45.100 0.034 0.000 0.994 158 G HN 0.377 nan 8.290 nan 0.000 0.575 159 S N 0.302 116.022 115.700 0.033 0.000 2.498 159 S HA 0.551 5.021 4.470 0.001 0.000 0.317 159 S C 1.573 176.190 174.600 0.029 0.000 1.090 159 S CA 0.462 58.672 58.200 0.016 0.000 1.089 159 S CB 1.444 64.641 63.200 -0.005 0.000 0.997 159 S HN 1.836 nan 8.310 nan 0.000 0.470 160 V N 4.544 124.485 119.914 0.044 0.000 2.287 160 V HA -0.049 4.071 4.120 0.001 0.000 0.248 160 V C 2.572 178.720 176.094 0.090 0.000 1.053 160 V CA 2.113 64.472 62.300 0.098 0.000 1.027 160 V CB -1.885 30.018 31.823 0.135 0.000 0.646 160 V HN 0.893 nan 8.190 nan 0.000 0.447 161 A N 0.578 123.425 122.820 0.046 0.000 1.903 161 A HA -0.182 4.138 4.320 0.001 0.000 0.219 161 A C 2.184 179.711 177.584 -0.095 0.000 1.191 161 A CA 2.594 54.638 52.037 0.012 0.000 0.638 161 A CB -0.763 18.225 19.000 -0.021 0.000 0.823 161 A HN 0.510 nan 8.150 nan 0.000 0.451 162 L N -0.795 120.320 121.223 -0.181 0.000 2.068 162 L HA 0.061 4.401 4.340 0.001 0.000 0.204 162 L C 2.925 179.632 176.870 -0.271 0.000 1.076 162 L CA 1.751 56.295 54.840 -0.494 0.000 0.753 162 L CB -1.047 40.770 42.059 -0.404 0.000 0.910 162 L HN 0.375 nan 8.230 nan 0.000 0.439 163 A N -1.538 121.271 122.820 -0.017 0.000 2.204 163 A HA -0.140 4.181 4.320 0.001 0.000 0.220 163 A C 2.109 179.757 177.584 0.107 0.000 1.165 163 A CA 2.001 54.097 52.037 0.098 0.000 0.671 163 A CB -0.459 18.598 19.000 0.095 0.000 0.792 163 A HN 0.295 nan 8.150 nan 0.000 0.473 164 V N -2.598 117.360 119.914 0.074 0.000 3.371 164 V HA 0.114 4.235 4.120 0.001 0.000 0.246 164 V C 2.406 178.600 176.094 0.166 0.000 1.303 164 V CA 0.814 63.209 62.300 0.159 0.000 1.156 164 V CB 0.001 31.940 31.823 0.194 0.000 0.929 164 V HN 0.491 nan 8.190 nan 0.000 0.459 165 G N -0.283 108.514 108.800 -0.005 0.000 2.448 165 G HA2 -0.159 3.802 3.960 0.001 0.000 0.218 165 G HA3 -0.159 3.802 3.960 0.001 0.000 0.218 165 G C 1.285 176.182 174.900 -0.004 0.000 1.135 165 G CA 0.582 45.655 45.100 -0.045 0.000 0.784 165 G HN 0.423 nan 8.290 nan 0.000 0.543 166 F N 1.783 121.790 119.950 0.095 0.000 2.325 166 F HA 0.073 4.601 4.527 0.001 0.000 0.299 166 F C 2.869 178.724 175.800 0.092 0.000 1.090 166 F CA 0.579 58.624 58.000 0.076 0.000 1.392 166 F CB -0.516 38.521 39.000 0.062 0.000 1.053 166 F HN 0.069 nan 8.300 nan 0.000 0.521 167 S N 0.410 116.280 115.700 0.284 0.000 2.355 167 S HA -0.161 4.310 4.470 0.001 0.000 0.222 167 S C 2.095 176.803 174.600 0.181 0.000 1.031 167 S CA 1.019 59.375 58.200 0.261 0.000 0.993 167 S CB -0.689 62.722 63.200 0.352 0.000 0.859 167 S HN 0.284 nan 8.310 nan 0.000 0.453 168 L N 1.842 123.113 121.223 0.080 0.000 2.013 168 L HA -0.138 4.203 4.340 0.001 0.000 0.212 168 L C 2.263 179.217 176.870 0.140 0.000 1.073 168 L CA 1.961 56.746 54.840 -0.091 0.000 0.753 168 L CB -1.384 40.611 42.059 -0.108 0.000 0.890 168 L HN 0.229 nan 8.230 nan 0.000 0.432 169 T N -0.221 114.426 114.554 0.155 0.000 2.746 169 T HA -0.180 4.171 4.350 0.001 0.000 0.267 169 T C 1.782 176.595 174.700 0.188 0.000 1.039 169 T CA 1.626 63.828 62.100 0.171 0.000 1.142 169 T CB -0.414 68.577 68.868 0.205 0.000 0.866 169 T HN 0.397 nan 8.240 nan 0.000 0.444 170 L N 1.530 122.858 121.223 0.175 0.000 2.083 170 L HA 0.134 4.475 4.340 0.001 0.000 0.209 170 L C 2.424 179.385 176.870 0.152 0.000 1.083 170 L CA 2.073 57.000 54.840 0.145 0.000 0.752 170 L CB -1.215 40.913 42.059 0.115 0.000 0.899 170 L HN 0.225 nan 8.230 nan 0.000 0.433 171 G N -1.216 107.661 108.800 0.130 0.000 2.491 171 G HA2 -0.346 3.614 3.960 0.001 0.000 0.218 171 G HA3 -0.346 3.614 3.960 0.001 0.000 0.218 171 G C 1.306 176.231 174.900 0.043 0.000 1.180 171 G CA 1.296 46.432 45.100 0.060 0.000 0.774 171 G HN 0.606 nan 8.290 nan 0.000 0.562 172 H N -0.470 118.602 119.070 0.003 0.000 2.357 172 H HA 0.067 4.623 4.556 0.001 0.000 0.301 172 H C 2.484 177.825 175.328 0.022 0.000 1.082 172 H CA 0.728 56.759 56.048 -0.029 0.000 1.342 172 H CB -0.319 29.393 29.762 -0.082 0.000 1.389 172 H HN 0.164 nan 8.280 nan 0.000 0.511 173 L N -0.257 121.088 121.223 0.202 0.000 2.051 173 L HA -0.217 4.124 4.340 0.001 0.000 0.214 173 L C 2.124 179.188 176.870 0.325 0.000 1.076 173 L CA 1.577 56.539 54.840 0.203 0.000 0.758 173 L CB -1.005 41.164 42.059 0.183 0.000 0.890 173 L HN 0.253 nan 8.230 nan 0.000 0.433 174 F N -0.126 119.913 119.950 0.148 0.000 2.092 174 F HA 0.105 4.632 4.527 0.001 0.000 0.286 174 F C 2.223 178.170 175.800 0.244 0.000 1.116 174 F CA 1.370 59.474 58.000 0.174 0.000 1.185 174 F CB -0.872 38.133 39.000 0.008 0.000 1.034 174 F HN 0.030 nan 8.300 nan 0.000 0.479 175 G N -0.145 108.733 108.800 0.131 0.000 2.882 175 G HA2 -0.121 3.840 3.960 0.001 0.000 0.206 175 G HA3 -0.121 3.840 3.960 0.001 0.000 0.206 175 G C 1.169 176.042 174.900 -0.046 0.000 1.155 175 G CA 0.355 45.444 45.100 -0.019 0.000 0.800 175 G HN 0.330 nan 8.290 nan 0.000 0.524 176 M N -0.689 118.845 119.600 -0.110 0.000 2.388 176 M HA 0.252 4.732 4.480 0.001 0.000 0.265 176 M C 1.786 178.007 176.300 -0.132 0.000 1.088 176 M CA 0.787 55.999 55.300 -0.147 0.000 1.134 176 M CB -0.133 32.306 32.600 -0.267 0.000 1.384 176 M HN 0.390 nan 8.290 nan 0.000 0.447 177 Y N -2.261 118.023 120.300 -0.026 0.000 2.243 177 Y HA -0.144 4.407 4.550 0.001 0.000 0.293 177 Y C 1.750 177.460 175.900 -0.317 0.000 1.124 177 Y CA 1.211 59.199 58.100 -0.185 0.000 1.159 177 Y CB -0.571 37.691 38.460 -0.330 0.000 1.008 177 Y HN 0.123 nan 8.280 nan 0.000 0.527 178 Y N -0.168 120.021 120.300 -0.185 0.000 2.176 178 Y HA -0.117 4.433 4.550 0.001 0.000 0.291 178 Y C 2.312 178.223 175.900 0.019 0.000 1.122 178 Y CA 1.535 59.557 58.100 -0.130 0.000 1.128 178 Y CB -0.786 37.571 38.460 -0.172 0.000 1.005 178 Y HN 0.089 nan 8.280 nan 0.000 0.509 179 T N -4.712 109.962 114.554 0.200 0.000 3.091 179 T HA 0.496 4.847 4.350 0.001 0.000 0.277 179 T C 1.497 176.314 174.700 0.195 0.000 0.996 179 T CA 0.238 62.458 62.100 0.200 0.000 0.897 179 T CB 0.302 69.277 68.868 0.178 0.000 1.109 179 T HN 0.470 nan 8.240 nan 0.000 0.534 180 G N 1.622 110.483 108.800 0.101 0.000 2.225 180 G HA2 0.049 4.010 3.960 0.001 0.000 0.254 180 G HA3 0.049 4.010 3.960 0.001 0.000 0.254 180 G C 0.768 175.646 174.900 -0.037 0.000 0.988 180 G CA 0.366 45.496 45.100 0.050 0.000 0.625 180 G HN 1.839 nan 8.290 nan 0.000 0.527 181 A N -1.552 121.231 122.820 -0.062 0.000 2.914 181 A HA 0.206 4.526 4.320 0.001 0.000 0.280 181 A C 2.750 180.112 177.584 -0.371 0.000 1.447 181 A CA 1.723 53.590 52.037 -0.283 0.000 0.759 181 A CB -1.735 16.910 19.000 -0.592 0.000 1.034 181 A HN 2.421 nan 8.150 nan 0.000 0.529 182 G N 0.557 109.292 108.800 -0.108 0.000 2.587 182 G HA2 -0.036 3.924 3.960 0.001 0.000 0.217 182 G HA3 -0.036 3.924 3.960 0.001 0.000 0.217 182 G C 1.395 176.199 174.900 -0.160 0.000 1.240 182 G CA 2.339 47.362 45.100 -0.128 0.000 0.794 182 G HN 2.492 nan 8.290 nan 0.000 0.580 183 M N -1.208 118.343 119.600 -0.081 0.000 2.714 183 M HA -0.234 4.246 4.480 0.001 0.000 0.175 183 M C -0.634 175.625 176.300 -0.069 0.000 0.618 183 M CA 1.665 56.914 55.300 -0.085 0.000 0.555 183 M CB -1.863 30.644 32.600 -0.154 0.000 2.027 183 M HN 0.350 nan 8.290 nan 0.000 0.556 184 N N 0.020 118.668 118.700 -0.087 0.000 2.599 184 N HA 0.416 5.157 4.740 0.001 0.000 0.283 184 N C -2.637 172.752 175.510 -0.201 0.000 1.160 184 N CA -1.251 51.733 53.050 -0.109 0.000 0.869 184 N CB 1.945 40.404 38.487 -0.046 0.000 1.448 184 N HN -0.132 nan 8.380 nan 0.000 0.535 185 P HA -0.033 nan 4.420 nan 0.000 0.217 185 P C 1.104 178.127 177.300 -0.462 0.000 1.150 185 P CA 1.286 63.915 63.100 -0.786 0.000 0.832 185 P CB 0.382 31.157 31.700 -1.541 0.000 0.787 186 A N 0.593 123.246 122.820 -0.279 0.000 1.869 186 A HA -0.286 4.035 4.320 0.001 0.000 0.218 186 A C 2.433 180.089 177.584 0.120 0.000 1.203 186 A CA 2.018 54.047 52.037 -0.013 0.000 0.638 186 A CB -1.421 17.562 19.000 -0.028 0.000 0.831 186 A HN 0.006 nan 8.150 nan 0.000 0.450 187 R N -0.004 120.544 120.500 0.079 0.000 2.159 187 R HA -0.088 4.253 4.340 0.001 0.000 0.237 187 R C 1.913 178.250 176.300 0.061 0.000 1.131 187 R CA 1.934 58.126 56.100 0.153 0.000 0.982 187 R CB -0.489 29.955 30.300 0.239 0.000 0.868 187 R HN 0.533 nan 8.270 nan 0.000 0.453 188 S N 0.023 115.719 115.700 -0.008 0.000 2.439 188 S HA -0.013 4.458 4.470 0.001 0.000 0.224 188 S C 1.330 176.029 174.600 0.165 0.000 1.029 188 S CA 0.336 58.501 58.200 -0.057 0.000 0.946 188 S CB -0.282 62.786 63.200 -0.220 0.000 0.797 188 S HN 0.314 nan 8.310 nan 0.000 0.504 189 F N 3.281 123.338 119.950 0.178 0.000 2.010 189 F HA -0.156 4.372 4.527 0.001 0.000 0.296 189 F C 2.487 178.330 175.800 0.072 0.000 1.146 189 F CA 1.348 59.522 58.000 0.290 0.000 1.181 189 F CB -1.024 38.234 39.000 0.431 0.000 0.965 189 F HN 0.180 nan 8.300 nan 0.000 0.480 190 A N 0.724 123.643 122.820 0.165 0.000 1.929 190 A HA -0.238 4.083 4.320 0.001 0.000 0.221 190 A C -0.534 176.974 177.584 -0.127 0.000 1.211 190 A CA 2.399 54.460 52.037 0.040 0.000 0.657 190 A CB -2.454 16.634 19.000 0.145 0.000 0.827 190 A HN 0.482 nan 8.150 nan 0.000 0.462 191 P HA 0.235 nan 4.420 nan 0.000 0.261 191 P C 0.998 178.087 177.300 -0.352 0.000 1.268 191 P CA 1.016 64.008 63.100 -0.179 0.000 0.833 191 P CB 0.386 32.022 31.700 -0.106 0.000 1.231 192 A N 0.196 122.664 122.820 -0.588 0.000 1.935 192 A HA -0.041 4.279 4.320 0.001 0.000 0.214 192 A C 2.012 178.930 177.584 -1.110 0.000 1.178 192 A CA 0.712 52.100 52.037 -1.081 0.000 0.640 192 A CB -1.158 16.779 19.000 -1.772 0.000 0.825 192 A HN 0.111 nan 8.150 nan 0.000 0.447 193 I N -0.585 119.537 120.570 -0.747 0.000 2.286 193 I HA -0.102 4.068 4.170 0.001 0.000 0.245 193 I C 1.799 177.820 176.117 -0.160 0.000 1.104 193 I CA 1.171 62.305 61.300 -0.275 0.000 1.397 193 I CB -0.298 37.546 38.000 -0.259 0.000 1.072 193 I HN 0.181 nan 8.210 nan 0.000 0.417 194 L N -0.193 120.917 121.223 -0.189 0.000 2.291 194 L HA -0.051 4.290 4.340 0.001 0.000 0.214 194 L C 2.113 178.898 176.870 -0.141 0.000 1.120 194 L CA 1.616 56.362 54.840 -0.156 0.000 0.799 194 L CB -1.178 40.790 42.059 -0.150 0.000 0.925 194 L HN 0.186 nan 8.230 nan 0.000 0.446 195 T N -1.745 112.721 114.554 -0.146 0.000 3.023 195 T HA 0.126 4.477 4.350 0.001 0.000 0.253 195 T C 0.212 174.859 174.700 -0.089 0.000 1.038 195 T CA -0.401 61.638 62.100 -0.102 0.000 0.962 195 T CB 0.184 68.984 68.868 -0.113 0.000 1.018 195 T HN 0.032 nan 8.240 nan 0.000 0.521 196 R N 2.136 122.576 120.500 -0.101 0.000 3.127 196 R HA -0.150 4.191 4.340 0.001 0.000 0.247 196 R C -0.660 175.637 176.300 -0.005 0.000 0.896 196 R CA 0.229 56.341 56.100 0.020 0.000 0.624 196 R CB -2.498 27.843 30.300 0.069 0.000 1.154 196 R HN 0.442 nan 8.270 nan 0.000 0.474 197 N N 0.101 118.692 118.700 -0.181 0.000 2.750 197 N HA 0.267 5.008 4.740 0.001 0.000 0.253 197 N C -0.355 175.016 175.510 -0.233 0.000 1.408 197 N CA -0.276 52.702 53.050 -0.120 0.000 0.780 197 N CB 0.332 38.747 38.487 -0.120 0.000 1.191 197 N HN 0.139 nan 8.380 nan 0.000 0.511 198 F N 0.135 120.072 119.950 -0.022 0.000 2.695 198 F HA 0.169 4.697 4.527 0.001 0.000 0.301 198 F C 0.865 176.775 175.800 0.184 0.000 1.182 198 F CA -0.019 57.997 58.000 0.027 0.000 1.412 198 F CB -0.214 38.807 39.000 0.035 0.000 1.056 198 F HN 0.109 nan 8.300 nan 0.000 0.522 199 T N 0.221 114.899 114.554 0.207 0.000 2.940 199 T HA -0.052 4.299 4.350 0.001 0.000 0.309 199 T C 0.759 175.601 174.700 0.238 0.000 1.056 199 T CA -0.110 62.117 62.100 0.213 0.000 1.137 199 T CB 0.003 68.947 68.868 0.126 0.000 0.976 199 T HN 0.454 nan 8.240 nan 0.000 0.547 200 N N 0.066 118.897 118.700 0.219 0.000 2.666 200 N HA -0.291 4.450 4.740 0.001 0.000 0.248 200 N C 0.713 176.211 175.510 -0.021 0.000 1.118 200 N CA 0.693 53.754 53.050 0.018 0.000 0.722 200 N CB -0.857 37.640 38.487 0.016 0.000 1.050 200 N HN 0.733 nan 8.380 nan 0.000 0.550 201 H N 0.055 119.224 119.070 0.166 0.000 2.389 201 H HA -0.114 4.442 4.556 0.001 0.000 0.299 201 H C 1.887 177.480 175.328 0.440 0.000 1.081 201 H CA 2.150 58.423 56.048 0.376 0.000 1.345 201 H CB -0.099 29.943 29.762 0.467 0.000 1.393 201 H HN 0.581 nan 8.280 nan 0.000 0.520 202 W N 0.002 121.488 121.300 0.310 0.000 2.364 202 W HA -0.105 4.556 4.660 0.001 0.000 0.281 202 W C 1.389 177.998 176.519 0.151 0.000 1.219 202 W CA 0.899 58.391 57.345 0.245 0.000 1.220 202 W CB -1.362 28.200 29.460 0.170 0.000 1.127 202 W HN 0.029 nan 8.180 nan 0.000 0.556 203 V N 1.536 120.789 119.914 -1.102 0.000 2.527 203 V HA -0.343 3.777 4.120 0.001 0.000 0.255 203 V C 1.795 177.511 176.094 -0.630 0.000 1.081 203 V CA 1.999 63.652 62.300 -1.079 0.000 1.092 203 V CB -1.198 29.848 31.823 -1.295 0.000 0.673 203 V HN 0.158 nan 8.190 nan 0.000 0.470 204 Y N -3.176 116.991 120.300 -0.221 0.000 2.490 204 Y HA 0.030 4.581 4.550 0.001 0.000 0.281 204 Y C 1.680 177.454 175.900 -0.211 0.000 1.174 204 Y CA 0.185 58.154 58.100 -0.218 0.000 1.295 204 Y CB -0.094 38.179 38.460 -0.312 0.000 1.062 204 Y HN 0.286 nan 8.280 nan 0.000 0.522 205 W N -2.783 118.553 121.300 0.060 0.000 3.412 205 W HA 0.109 4.770 4.660 0.001 0.000 0.236 205 W C 1.960 178.559 176.519 0.134 0.000 1.030 205 W CA 0.318 57.748 57.345 0.142 0.000 1.850 205 W CB -0.780 28.794 29.460 0.190 0.000 0.979 205 W HN -0.360 nan 8.180 nan 0.000 0.716 206 V N 1.313 121.455 119.914 0.380 0.000 2.221 206 V HA -0.278 3.842 4.120 0.001 0.000 0.244 206 V C 2.458 178.632 176.094 0.134 0.000 1.043 206 V CA 2.562 65.015 62.300 0.256 0.000 0.996 206 V CB -1.733 30.286 31.823 0.327 0.000 0.636 206 V HN 0.341 nan 8.190 nan 0.000 0.454 207 G N 1.053 109.882 108.800 0.047 0.000 2.624 207 G HA2 -0.283 3.678 3.960 0.001 0.000 0.221 207 G HA3 -0.283 3.678 3.960 0.001 0.000 0.221 207 G C -0.416 174.471 174.900 -0.023 0.000 1.169 207 G CA 1.742 46.819 45.100 -0.040 0.000 0.771 207 G HN 0.566 nan 8.290 nan 0.000 0.598 208 P HA 0.153 nan 4.420 nan 0.000 0.230 208 P C 1.983 179.325 177.300 0.070 0.000 1.168 208 P CA -0.050 63.061 63.100 0.018 0.000 0.793 208 P CB 0.334 32.033 31.700 -0.001 0.000 0.851 209 V N 0.134 120.137 119.914 0.147 0.000 2.229 209 V HA -0.230 3.891 4.120 0.001 0.000 0.243 209 V C 2.239 178.386 176.094 0.090 0.000 1.042 209 V CA 1.759 64.189 62.300 0.218 0.000 1.000 209 V CB -0.982 31.005 31.823 0.273 0.000 0.637 209 V HN 0.003 nan 8.190 nan 0.000 0.446 210 I N 0.412 121.011 120.570 0.048 0.000 2.194 210 I HA -0.245 3.926 4.170 0.001 0.000 0.246 210 I C 2.521 178.603 176.117 -0.059 0.000 1.093 210 I CA 1.778 63.071 61.300 -0.011 0.000 1.355 210 I CB -1.097 36.889 38.000 -0.025 0.000 1.046 210 I HN 0.452 nan 8.210 nan 0.000 0.413 211 G N 0.634 109.391 108.800 -0.071 0.000 2.480 211 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 211 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 211 G C 1.888 176.719 174.900 -0.116 0.000 1.200 211 G CA 1.031 46.063 45.100 -0.114 0.000 0.782 211 G HN 0.500 nan 8.290 nan 0.000 0.554 212 A N 0.952 123.719 122.820 -0.088 0.000 1.869 212 A HA 0.029 4.350 4.320 0.001 0.000 0.218 212 A C 2.738 180.208 177.584 -0.189 0.000 1.203 212 A CA 2.625 54.569 52.037 -0.155 0.000 0.638 212 A CB -1.431 17.535 19.000 -0.057 0.000 0.831 212 A HN 0.716 nan 8.150 nan 0.000 0.450 213 G N 0.558 109.308 108.800 -0.083 0.000 2.587 213 G HA2 -0.153 3.808 3.960 0.001 0.000 0.217 213 G HA3 -0.153 3.808 3.960 0.001 0.000 0.217 213 G C 1.129 175.972 174.900 -0.096 0.000 1.240 213 G CA 1.388 46.445 45.100 -0.071 0.000 0.794 213 G HN 1.074 nan 8.290 nan 0.000 0.580 214 L N 0.514 121.687 121.223 -0.082 0.000 2.798 214 L HA 0.516 4.856 4.340 0.001 0.000 0.254 214 L C 1.586 178.396 176.870 -0.100 0.000 1.176 214 L CA 0.568 55.366 54.840 -0.071 0.000 0.991 214 L CB -0.622 41.398 42.059 -0.065 0.000 1.225 214 L HN 0.117 nan 8.230 nan 0.000 0.420 215 G N -0.911 107.783 108.800 -0.175 0.000 2.707 215 G HA2 -0.000 3.960 3.960 0.001 0.000 0.198 215 G HA3 -0.000 3.960 3.960 0.001 0.000 0.198 215 G C 1.268 175.946 174.900 -0.370 0.000 1.065 215 G CA 0.513 45.467 45.100 -0.243 0.000 0.763 215 G HN 0.470 nan 8.290 nan 0.000 0.625 216 S N 0.560 115.970 115.700 -0.483 0.000 2.489 216 S HA 0.140 4.610 4.470 0.001 0.000 0.228 216 S C 2.043 176.613 174.600 -0.050 0.000 0.995 216 S CA 0.351 58.186 58.200 -0.609 0.000 0.934 216 S CB 0.092 62.966 63.200 -0.543 0.000 0.771 216 S HN 0.107 nan 8.310 nan 0.000 0.522 217 L N 0.962 122.178 121.223 -0.012 0.000 2.071 217 L HA 0.276 4.616 4.340 0.001 0.000 0.201 217 L C 2.153 179.106 176.870 0.138 0.000 1.076 217 L CA 0.952 55.868 54.840 0.127 0.000 0.755 217 L CB -0.750 41.364 42.059 0.091 0.000 0.915 217 L HN 0.358 nan 8.230 nan 0.000 0.445 218 L N -1.935 119.332 121.223 0.074 0.000 2.551 218 L HA -0.231 4.109 4.340 0.001 0.000 0.230 218 L C 1.821 178.784 176.870 0.155 0.000 1.163 218 L CA 1.713 56.608 54.840 0.092 0.000 0.826 218 L CB -0.529 41.560 42.059 0.051 0.000 0.943 218 L HN 0.369 nan 8.230 nan 0.000 0.452 219 Y N -1.162 119.159 120.300 0.036 0.000 2.583 219 Y HA 0.092 4.643 4.550 0.001 0.000 0.270 219 Y C 2.102 178.067 175.900 0.108 0.000 1.113 219 Y CA 0.770 58.932 58.100 0.104 0.000 1.307 219 Y CB -0.135 38.419 38.460 0.156 0.000 1.369 219 Y HN 0.087 nan 8.280 nan 0.000 0.506 220 D N 0.172 120.722 120.400 0.249 0.000 2.172 220 D HA -0.203 4.438 4.640 0.001 0.000 0.196 220 D C 1.511 177.527 176.300 -0.472 0.000 0.999 220 D CA 2.085 56.010 54.000 -0.125 0.000 0.856 220 D CB -0.207 40.467 40.800 -0.210 0.000 0.934 220 D HN 0.434 nan 8.370 nan 0.000 0.453 221 F N -1.155 118.816 119.950 0.036 0.000 2.577 221 F HA 0.116 4.644 4.527 0.001 0.000 0.276 221 F C 1.803 177.589 175.800 -0.023 0.000 1.032 221 F CA -0.472 57.523 58.000 -0.007 0.000 1.297 221 F CB 0.159 39.163 39.000 0.007 0.000 1.061 221 F HN -0.136 nan 8.300 nan 0.000 0.680 222 L N 0.993 122.325 121.223 0.180 0.000 1.909 222 L HA -0.107 4.233 4.340 0.001 0.000 0.216 222 L C 2.113 179.009 176.870 0.043 0.000 1.097 222 L CA 1.878 56.778 54.840 0.101 0.000 0.777 222 L CB -1.069 41.048 42.059 0.096 0.000 0.887 222 L HN 0.141 nan 8.230 nan 0.000 0.432 223 L N -0.974 120.269 121.223 0.033 0.000 1.932 223 L HA -0.236 4.105 4.340 0.001 0.000 0.217 223 L C 0.865 177.730 176.870 -0.009 0.000 1.077 223 L CA 1.463 56.314 54.840 0.018 0.000 0.765 223 L CB -0.527 41.563 42.059 0.051 0.000 0.888 223 L HN 0.232 nan 8.230 nan 0.000 0.433 224 F N 1.319 121.028 119.950 -0.402 0.000 2.366 224 F HA 0.416 4.944 4.527 0.001 0.000 0.357 224 F C -2.135 173.418 175.800 -0.411 0.000 1.107 224 F CA -3.110 54.623 58.000 -0.445 0.000 1.208 224 F CB 0.155 38.750 39.000 -0.674 0.000 1.464 224 F HN -0.198 nan 8.300 nan 0.000 0.501 225 P HA 0.110 nan 4.420 nan 0.000 0.286 225 P C -0.903 176.158 177.300 -0.398 0.000 1.278 225 P CA -0.148 62.760 63.100 -0.320 0.000 0.785 225 P CB 0.556 32.160 31.700 -0.160 0.000 1.269 226 R N -0.497 119.850 120.500 -0.256 0.000 2.494 226 R HA 0.403 4.744 4.340 0.001 0.000 0.305 226 R C -0.077 176.144 176.300 -0.132 0.000 0.959 226 R CA -0.312 55.667 56.100 -0.200 0.000 0.864 226 R CB 0.298 30.506 30.300 -0.154 0.000 1.159 226 R HN 0.283 nan 8.270 nan 0.000 0.446 227 L N 2.764 123.908 121.223 -0.131 0.000 2.653 227 L HA 0.263 4.603 4.340 0.001 0.000 0.232 227 L C 0.918 177.760 176.870 -0.046 0.000 1.169 227 L CA 0.345 55.133 54.840 -0.088 0.000 0.951 227 L CB -0.216 41.783 42.059 -0.099 0.000 1.181 227 L HN 0.445 nan 8.230 nan 0.000 0.460 228 K N -0.640 119.741 120.400 -0.032 0.000 4.260 228 K HA 0.456 4.776 4.320 0.001 0.000 0.295 228 K C -0.098 176.503 176.600 0.002 0.000 1.029 228 K CA -0.349 55.930 56.287 -0.013 0.000 1.752 228 K CB 0.640 33.133 32.500 -0.011 0.000 3.226 228 K HN -0.100 nan 8.250 nan 0.000 0.891 229 S N 0.920 116.626 115.700 0.010 0.000 2.482 229 S HA 0.280 4.751 4.470 0.001 0.000 0.303 229 S C 0.882 175.508 174.600 0.043 0.000 1.091 229 S CA -0.704 57.511 58.200 0.025 0.000 1.057 229 S CB 2.120 65.331 63.200 0.020 0.000 1.031 229 S HN 0.192 nan 8.310 nan 0.000 0.485 230 V N 2.011 121.970 119.914 0.075 0.000 2.599 230 V HA -0.025 4.096 4.120 0.001 0.000 0.245 230 V C 2.394 178.549 176.094 0.101 0.000 1.046 230 V CA 1.538 63.914 62.300 0.128 0.000 1.065 230 V CB -0.199 31.766 31.823 0.237 0.000 0.703 230 V HN 0.887 nan 8.190 nan 0.000 0.464 231 S N -0.236 115.505 115.700 0.067 0.000 2.414 231 S HA -0.167 4.303 4.470 0.001 0.000 0.227 231 S C 1.963 176.586 174.600 0.038 0.000 1.022 231 S CA 1.580 59.809 58.200 0.047 0.000 0.958 231 S CB -0.021 63.197 63.200 0.028 0.000 0.797 231 S HN 0.614 nan 8.310 nan 0.000 0.493 232 E N 2.072 122.292 120.200 0.033 0.000 2.072 232 E HA -0.114 4.236 4.350 0.001 0.000 0.190 232 E C 2.161 178.777 176.600 0.027 0.000 0.982 232 E CA 1.401 57.816 56.400 0.025 0.000 0.803 232 E CB -0.304 29.408 29.700 0.019 0.000 0.755 232 E HN 0.706 nan 8.360 nan 0.000 0.453 233 R N 0.393 120.913 120.500 0.033 0.000 2.120 233 R HA -0.065 4.276 4.340 0.001 0.000 0.234 233 R C 1.984 178.307 176.300 0.038 0.000 1.123 233 R CA 1.478 57.597 56.100 0.031 0.000 0.975 233 R CB -0.866 29.451 30.300 0.030 0.000 0.866 233 R HN 0.204 nan 8.270 nan 0.000 0.446 234 L N 1.830 123.082 121.223 0.049 0.000 2.642 234 L HA -0.021 4.319 4.340 0.001 0.000 0.236 234 L C 1.244 178.135 176.870 0.036 0.000 1.169 234 L CA 0.474 55.344 54.840 0.051 0.000 0.851 234 L CB -0.177 41.918 42.059 0.059 0.000 0.968 234 L HN 0.282 nan 8.230 nan 0.000 0.453 235 S N -0.365 115.352 115.700 0.028 0.000 2.562 235 S HA 0.059 4.530 4.470 0.001 0.000 0.221 235 S C 1.877 176.488 174.600 0.018 0.000 0.975 235 S CA 0.189 58.401 58.200 0.020 0.000 0.918 235 S CB 0.060 63.269 63.200 0.016 0.000 0.772 235 S HN 0.298 nan 8.310 nan 0.000 0.531 236 I N 1.719 122.302 120.570 0.023 0.000 2.493 236 I HA -0.101 4.070 4.170 0.001 0.000 0.254 236 I C 1.945 178.073 176.117 0.019 0.000 1.160 236 I CA 1.030 62.343 61.300 0.020 0.000 1.445 236 I CB -1.230 36.786 38.000 0.026 0.000 1.086 236 I HN 0.338 nan 8.210 nan 0.000 0.433 237 L N 0.598 121.836 121.223 0.024 0.000 2.046 237 L HA -0.202 4.138 4.340 0.001 0.000 0.208 237 L C 2.085 178.963 176.870 0.013 0.000 1.077 237 L CA 1.440 56.293 54.840 0.023 0.000 0.747 237 L CB -0.626 41.449 42.059 0.027 0.000 0.896 237 L HN 0.184 nan 8.230 nan 0.000 0.432 238 K N 0.256 120.662 120.400 0.010 0.000 2.589 238 K HA 0.162 4.483 4.320 0.001 0.000 0.192 238 K C 0.572 177.171 176.600 -0.001 0.000 1.029 238 K CA 0.354 56.644 56.287 0.004 0.000 1.031 238 K CB 0.015 32.518 32.500 0.005 0.000 0.821 238 K HN 0.443 nan 8.250 nan 0.000 0.502 239 G N 0.000 108.800 108.800 -0.001 0.000 5.446 239 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 239 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 239 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925