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 3nzj_1_F DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.988 174.900 0.147 0.000 0.946 5 G CA 0.000 45.163 45.100 0.105 0.000 0.502 6 T N -4.185 110.357 114.554 -0.020 0.000 2.696 6 T HA 0.652 5.002 4.350 -0.000 0.000 0.291 6 T C 0.960 175.521 174.700 -0.233 0.000 1.095 6 T CA 0.557 62.640 62.100 -0.028 0.000 1.026 6 T CB 1.404 70.267 68.868 -0.009 0.000 1.390 6 T HN 2.590 nan 8.240 nan 0.000 0.513 7 G N -0.638 108.075 108.800 -0.146 0.000 2.175 7 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 7 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 7 G C 0.498 175.297 174.900 -0.168 0.000 0.982 7 G CA 0.410 45.411 45.100 -0.165 0.000 0.641 7 G HN 0.783 nan 8.290 nan 0.000 0.527 8 Y N 1.687 121.960 120.300 -0.045 0.000 2.483 8 Y HA 0.005 4.555 4.550 -0.000 0.000 0.291 8 Y C 2.411 178.306 175.900 -0.008 0.000 1.143 8 Y CA 1.610 59.710 58.100 0.000 0.000 1.289 8 Y CB 0.091 38.587 38.460 0.060 0.000 0.983 8 Y HN 0.512 nan 8.280 nan 0.000 0.556 9 D N -0.780 119.636 120.400 0.026 0.000 2.349 9 D HA -0.018 4.622 4.640 -0.000 0.000 0.214 9 D C 1.226 177.535 176.300 0.015 0.000 1.063 9 D CA 0.358 54.339 54.000 -0.032 0.000 0.847 9 D CB -0.470 40.226 40.800 -0.172 0.000 0.933 9 D HN 0.365 nan 8.370 nan 0.000 0.513 10 L N -0.597 120.634 121.223 0.012 0.000 2.446 10 L HA 0.142 4.482 4.340 -0.000 0.000 0.219 10 L C 1.002 177.877 176.870 0.008 0.000 1.116 10 L CA 0.156 55.006 54.840 0.017 0.000 0.844 10 L CB 0.146 42.200 42.059 -0.009 0.000 0.970 10 L HN -0.085 nan 8.230 nan 0.000 0.457 11 S N -0.552 115.148 115.700 0.000 0.000 2.532 11 S HA 0.224 4.694 4.470 -0.000 0.000 0.299 11 S C 0.681 175.268 174.600 -0.022 0.000 1.105 11 S CA -0.725 57.470 58.200 -0.009 0.000 1.018 11 S CB 1.312 64.505 63.200 -0.011 0.000 1.021 11 S HN 0.107 nan 8.310 nan 0.000 0.483 12 N N 3.069 121.750 118.700 -0.030 0.000 2.037 12 N HA -0.159 4.581 4.740 -0.000 0.000 0.196 12 N C 1.455 176.905 175.510 -0.101 0.000 1.034 12 N CA 2.522 55.539 53.050 -0.055 0.000 0.861 12 N CB -0.380 38.082 38.487 -0.042 0.000 1.039 12 N HN 0.647 nan 8.380 nan 0.000 0.427 13 S N -0.627 115.006 115.700 -0.111 0.000 2.660 13 S HA 0.216 4.686 4.470 -0.000 0.000 0.227 13 S C 0.378 174.826 174.600 -0.254 0.000 0.948 13 S CA -0.636 57.441 58.200 -0.206 0.000 0.948 13 S CB -0.307 62.770 63.200 -0.205 0.000 0.779 13 S HN 0.028 nan 8.310 nan 0.000 0.487 14 V N 2.679 122.509 119.914 -0.139 0.000 2.530 14 V HA 0.322 4.442 4.120 -0.000 0.000 0.282 14 V C -0.126 175.935 176.094 -0.055 0.000 1.048 14 V CA -0.487 61.785 62.300 -0.046 0.000 0.997 14 V CB -0.234 31.640 31.823 0.085 0.000 0.987 14 V HN 0.396 nan 8.190 nan 0.000 0.477 15 F N 3.401 123.396 119.950 0.075 0.000 2.410 15 F HA 0.374 4.901 4.527 -0.000 0.000 0.348 15 F C 1.062 176.882 175.800 0.035 0.000 1.106 15 F CA -0.076 57.941 58.000 0.029 0.000 1.163 15 F CB 1.326 40.325 39.000 -0.002 0.000 1.129 15 F HN 0.625 nan 8.300 nan 0.000 0.516 16 S N 3.305 119.111 115.700 0.177 0.000 2.645 16 S HA 0.350 4.820 4.470 -0.000 0.000 0.266 16 S C -2.070 172.385 174.600 -0.241 0.000 1.258 16 S CA -1.273 56.849 58.200 -0.130 0.000 0.990 16 S CB 1.073 64.381 63.200 0.181 0.000 0.967 16 S HN 0.388 nan 8.310 nan 0.000 0.556 17 P HA 0.118 nan 4.420 nan 0.000 0.238 17 P C 0.148 177.373 177.300 -0.125 0.000 1.175 17 P CA 0.957 63.900 63.100 -0.262 0.000 0.757 17 P CB -0.609 30.933 31.700 -0.263 0.000 0.839 18 G N -1.433 107.355 108.800 -0.021 0.000 2.626 18 G HA2 0.442 4.402 3.960 -0.000 0.000 0.304 18 G HA3 0.442 4.402 3.960 -0.000 0.000 0.304 18 G C 0.945 175.832 174.900 -0.022 0.000 1.385 18 G CA -0.089 44.996 45.100 -0.024 0.000 0.957 18 G HN 0.124 nan 8.290 nan 0.000 0.504 19 G N 1.800 110.570 108.800 -0.050 0.000 2.418 19 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.259 19 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.259 19 G C 1.115 176.090 174.900 0.126 0.000 0.989 19 G CA 1.883 46.973 45.100 -0.017 0.000 0.646 19 G HN 1.434 nan 8.290 nan 0.000 0.570 20 K N -3.317 117.134 120.400 0.084 0.000 8.049 20 K HA -0.237 4.083 4.320 -0.000 0.000 0.191 20 K C 0.921 177.673 176.600 0.253 0.000 1.592 20 K CA 0.685 57.053 56.287 0.135 0.000 0.930 20 K CB -1.552 31.019 32.500 0.119 0.000 0.369 20 K HN 0.502 nan 8.250 nan 0.000 0.428 21 N N 0.340 118.943 118.700 -0.161 0.000 2.456 21 N HA -0.263 4.477 4.740 -0.000 0.000 0.236 21 N C 0.834 176.301 175.510 -0.072 0.000 1.299 21 N CA 1.628 54.621 53.050 -0.094 0.000 0.822 21 N CB -0.564 37.884 38.487 -0.065 0.000 1.240 21 N HN 0.334 nan 8.380 nan 0.000 0.595 22 F N 0.199 120.022 119.950 -0.213 0.000 2.147 22 F HA -0.262 4.265 4.527 0.000 0.000 0.301 22 F C 2.489 177.865 175.800 -0.707 0.000 1.084 22 F CA 1.424 59.162 58.000 -0.437 0.000 1.268 22 F CB -0.182 38.544 39.000 -0.457 0.000 1.009 22 F HN 0.229 nan 8.300 nan 0.000 0.486 23 Q N -0.137 119.488 119.800 -0.290 0.000 2.124 23 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 23 Q C 2.608 178.549 176.000 -0.098 0.000 0.977 23 Q CA 1.251 56.924 55.803 -0.217 0.000 0.850 23 Q CB -0.765 27.919 28.738 -0.090 0.000 0.901 23 Q HN 0.322 nan 8.270 nan 0.000 0.429 24 V N 1.019 120.873 119.914 -0.099 0.000 2.427 24 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 24 V C 2.023 178.117 176.094 0.001 0.000 1.051 24 V CA 1.599 63.877 62.300 -0.037 0.000 1.048 24 V CB -0.366 31.423 31.823 -0.057 0.000 0.666 24 V HN 0.370 nan 8.190 nan 0.000 0.456 25 E N -0.873 119.302 120.200 -0.042 0.000 2.150 25 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 25 E C 2.136 178.892 176.600 0.261 0.000 0.985 25 E CA 1.158 57.593 56.400 0.058 0.000 0.814 25 E CB -0.087 29.607 29.700 -0.009 0.000 0.752 25 E HN 0.631 nan 8.360 nan 0.000 0.466 26 Y N 0.095 120.447 120.300 0.086 0.000 2.337 26 Y HA 0.033 4.583 4.550 -0.000 0.000 0.293 26 Y C 2.277 178.209 175.900 0.053 0.000 1.123 26 Y CA 0.392 58.539 58.100 0.078 0.000 1.201 26 Y CB -0.940 37.569 38.460 0.082 0.000 1.011 26 Y HN 0.021 nan 8.280 nan 0.000 0.545 27 A N -0.217 122.723 122.820 0.201 0.000 1.933 27 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 27 A C 2.506 180.158 177.584 0.113 0.000 1.175 27 A CA 1.726 53.837 52.037 0.124 0.000 0.628 27 A CB -1.098 17.953 19.000 0.086 0.000 0.814 27 A HN 0.208 nan 8.150 nan 0.000 0.444 28 V N 0.470 120.455 119.914 0.118 0.000 2.392 28 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 28 V C 2.507 178.659 176.094 0.098 0.000 1.059 28 V CA 2.134 64.495 62.300 0.102 0.000 1.051 28 V CB -0.564 31.317 31.823 0.096 0.000 0.658 28 V HN 0.430 nan 8.190 nan 0.000 0.455 29 K N 0.326 120.793 120.400 0.112 0.000 2.097 29 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 29 K C 2.257 178.894 176.600 0.062 0.000 1.049 29 K CA 1.535 57.870 56.287 0.080 0.000 0.933 29 K CB -0.726 31.812 32.500 0.065 0.000 0.717 29 K HN 0.496 nan 8.250 nan 0.000 0.442 30 A N 0.896 123.758 122.820 0.070 0.000 1.969 30 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 30 A C 2.446 180.069 177.584 0.065 0.000 1.169 30 A CA 1.279 53.351 52.037 0.058 0.000 0.635 30 A CB -0.419 18.616 19.000 0.058 0.000 0.810 30 A HN 0.060 nan 8.150 nan 0.000 0.445 31 V N 0.179 120.138 119.914 0.075 0.000 2.323 31 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 31 V C 2.260 178.396 176.094 0.070 0.000 1.041 31 V CA 2.057 64.405 62.300 0.081 0.000 1.025 31 V CB -0.840 31.037 31.823 0.089 0.000 0.656 31 V HN 0.638 nan 8.190 nan 0.000 0.451 32 E N 0.393 120.630 120.200 0.062 0.000 2.265 32 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 32 E C 1.885 178.509 176.600 0.040 0.000 0.996 32 E CA 0.918 57.348 56.400 0.050 0.000 0.832 32 E CB -0.260 29.469 29.700 0.048 0.000 0.756 32 E HN 0.585 nan 8.360 nan 0.000 0.491 33 N N 0.995 119.719 118.700 0.041 0.000 2.461 33 N HA -0.039 4.700 4.740 -0.000 0.000 0.188 33 N C 0.496 176.029 175.510 0.038 0.000 1.134 33 N CA 0.137 53.207 53.050 0.033 0.000 0.878 33 N CB 0.333 38.838 38.487 0.029 0.000 0.972 33 N HN 0.019 nan 8.380 nan 0.000 0.456 34 G N -0.450 108.380 108.800 0.050 0.000 2.522 34 G HA2 0.229 4.189 3.960 -0.000 0.000 0.304 34 G HA3 0.229 4.189 3.960 -0.000 0.000 0.304 34 G C -0.330 174.600 174.900 0.049 0.000 1.210 34 G CA -0.272 44.863 45.100 0.059 0.000 0.960 34 G HN 0.049 nan 8.290 nan 0.000 0.497 35 T N -0.427 114.159 114.554 0.054 0.000 2.855 35 T HA 0.296 4.646 4.350 -0.000 0.000 0.322 35 T C 0.847 175.568 174.700 0.034 0.000 1.088 35 T CA 0.519 62.643 62.100 0.039 0.000 1.104 35 T CB 0.682 69.577 68.868 0.046 0.000 0.996 35 T HN 0.592 nan 8.240 nan 0.000 0.549 36 T N 1.450 116.010 114.554 0.011 0.000 2.889 36 T HA 0.550 4.900 4.350 -0.000 0.000 0.291 36 T C -0.415 174.296 174.700 0.018 0.000 0.995 36 T CA -0.616 61.490 62.100 0.010 0.000 1.092 36 T CB 0.218 69.078 68.868 -0.013 0.000 0.954 36 T HN 0.712 nan 8.240 nan 0.000 0.506 37 S N 4.298 120.018 115.700 0.033 0.000 2.556 37 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 37 S C -0.764 173.868 174.600 0.054 0.000 1.135 37 S CA -0.940 57.288 58.200 0.047 0.000 0.858 37 S CB 1.145 64.374 63.200 0.048 0.000 1.114 37 S HN 1.026 nan 8.310 nan 0.000 0.468 38 I N -1.897 118.717 120.570 0.073 0.000 3.279 38 I HA 1.009 5.179 4.170 -0.000 0.000 0.315 38 I C -0.341 175.829 176.117 0.089 0.000 1.187 38 I CA -1.249 60.086 61.300 0.058 0.000 0.953 38 I CB 1.797 39.816 38.000 0.031 0.000 1.279 38 I HN 0.961 nan 8.210 nan 0.000 0.465 39 G N 2.144 110.954 108.800 0.017 0.000 2.731 39 G HA2 0.730 4.690 3.960 -0.000 0.000 0.298 39 G HA3 0.730 4.690 3.960 -0.000 0.000 0.298 39 G C -1.597 173.228 174.900 -0.125 0.000 1.424 39 G CA -0.595 44.460 45.100 -0.076 0.000 1.029 39 G HN 0.608 nan 8.290 nan 0.000 0.518 40 I N 1.264 121.714 120.570 -0.199 0.000 2.466 40 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 40 I C -0.044 175.975 176.117 -0.162 0.000 1.026 40 I CA -0.817 60.404 61.300 -0.132 0.000 1.078 40 I CB 2.514 40.461 38.000 -0.090 0.000 1.249 40 I HN 0.319 nan 8.210 nan 0.000 0.429 41 K N 6.379 126.711 120.400 -0.112 0.000 2.227 41 K HA 0.498 4.818 4.320 -0.000 0.000 0.280 41 K C -0.339 176.214 176.600 -0.077 0.000 1.041 41 K CA -0.483 55.740 56.287 -0.106 0.000 0.905 41 K CB 0.922 33.369 32.500 -0.089 0.000 1.068 41 K HN 0.876 nan 8.250 nan 0.000 0.470 42 C N 1.623 120.881 119.300 -0.071 0.000 2.547 42 C HA 0.357 4.817 4.460 -0.000 0.000 0.411 42 C C 1.616 176.576 174.990 -0.050 0.000 1.424 42 C CA -0.618 58.372 59.018 -0.047 0.000 1.848 42 C CB 0.145 27.870 27.740 -0.024 0.000 2.062 42 C HN 1.039 nan 8.230 nan 0.000 0.504 43 N N 0.443 119.119 118.700 -0.039 0.000 2.519 43 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 43 N C 0.242 175.724 175.510 -0.047 0.000 1.062 43 N CA 1.416 54.441 53.050 -0.042 0.000 0.910 43 N CB -0.302 38.166 38.487 -0.031 0.000 0.958 43 N HN 0.916 nan 8.380 nan 0.000 0.445 44 D N -1.782 118.590 120.400 -0.048 0.000 2.755 44 D HA 0.214 4.854 4.640 -0.000 0.000 0.293 44 D C 0.202 176.469 176.300 -0.056 0.000 1.642 44 D CA -0.291 53.678 54.000 -0.052 0.000 0.825 44 D CB 0.196 40.966 40.800 -0.050 0.000 1.303 44 D HN 0.266 nan 8.370 nan 0.000 0.434 45 G N -0.587 108.180 108.800 -0.054 0.000 2.435 45 G HA2 0.597 4.557 3.960 -0.000 0.000 0.296 45 G HA3 0.597 4.557 3.960 -0.000 0.000 0.296 45 G C -1.608 173.256 174.900 -0.059 0.000 1.240 45 G CA -0.018 45.053 45.100 -0.048 0.000 0.872 45 G HN 0.747 nan 8.290 nan 0.000 0.480 46 V N -2.926 116.945 119.914 -0.072 0.000 3.087 46 V HA 0.895 5.015 4.120 -0.000 0.000 0.306 46 V C -0.909 175.017 176.094 -0.280 0.000 1.187 46 V CA -1.012 61.158 62.300 -0.218 0.000 0.999 46 V CB 1.359 32.995 31.823 -0.311 0.000 1.049 46 V HN 1.024 nan 8.190 nan 0.000 0.431 47 V N 2.450 122.102 119.914 -0.437 0.000 2.656 47 V HA 0.708 4.827 4.120 -0.000 0.000 0.307 47 V C -1.036 174.725 176.094 -0.554 0.000 1.051 47 V CA -0.287 61.827 62.300 -0.310 0.000 0.893 47 V CB 1.786 33.545 31.823 -0.107 0.000 0.999 47 V HN 0.806 nan 8.190 nan 0.000 0.426 48 F N 2.167 122.151 119.950 0.056 0.000 2.532 48 F HA 0.902 5.429 4.527 -0.000 0.000 0.321 48 F C 0.307 176.121 175.800 0.023 0.000 1.089 48 F CA -0.595 57.429 58.000 0.038 0.000 0.926 48 F CB 2.237 41.267 39.000 0.051 0.000 1.168 48 F HN 0.632 nan 8.300 nan 0.000 0.459 49 A N 1.727 124.663 122.820 0.193 0.000 2.549 49 A HA 0.856 5.176 4.320 -0.000 0.000 0.297 49 A C -1.936 175.714 177.584 0.111 0.000 1.061 49 A CA -0.840 51.275 52.037 0.130 0.000 0.690 49 A CB 2.009 21.064 19.000 0.093 0.000 1.287 49 A HN 0.801 nan 8.150 nan 0.000 0.402 50 V N 0.654 120.627 119.914 0.097 0.000 3.087 50 V HA 0.608 4.728 4.120 -0.000 0.000 0.306 50 V C -0.783 175.355 176.094 0.073 0.000 1.187 50 V CA -0.537 61.803 62.300 0.067 0.000 0.999 50 V CB 1.932 33.779 31.823 0.041 0.000 1.049 50 V HN 1.062 nan 8.190 nan 0.000 0.431 51 E N 3.980 124.202 120.200 0.036 0.000 2.200 51 E HA 0.393 4.743 4.350 -0.000 0.000 0.283 51 E C -0.937 175.706 176.600 0.072 0.000 1.015 51 E CA -0.524 55.890 56.400 0.022 0.000 0.819 51 E CB 0.976 30.608 29.700 -0.113 0.000 1.081 51 E HN 0.582 nan 8.360 nan 0.000 0.397 52 K N 5.383 125.865 120.400 0.138 0.000 2.464 52 K HA 0.305 4.625 4.320 -0.000 0.000 0.252 52 K C -0.456 176.218 176.600 0.122 0.000 1.000 52 K CA -0.483 55.866 56.287 0.102 0.000 0.951 52 K CB 1.054 33.600 32.500 0.077 0.000 1.183 52 K HN 0.504 nan 8.250 nan 0.000 0.445 53 L N 4.136 125.423 121.223 0.106 0.000 2.490 53 L HA 0.127 4.467 4.340 -0.000 0.000 0.274 53 L C 0.432 177.353 176.870 0.085 0.000 1.201 53 L CA -0.024 54.888 54.840 0.119 0.000 0.869 53 L CB 0.294 42.413 42.059 0.100 0.000 1.123 53 L HN 0.462 nan 8.230 nan 0.000 0.484 54 I N 3.321 123.941 120.570 0.083 0.000 2.276 54 I HA 0.037 4.207 4.170 -0.000 0.000 0.290 54 I C 1.274 177.420 176.117 0.048 0.000 1.109 54 I CA -0.039 61.289 61.300 0.047 0.000 1.229 54 I CB 0.783 38.797 38.000 0.023 0.000 1.452 54 I HN 0.708 nan 8.210 nan 0.000 0.497 55 T N 3.152 117.731 114.554 0.042 0.000 2.759 55 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 55 T C 0.945 175.663 174.700 0.029 0.000 1.042 55 T CA 1.474 63.596 62.100 0.037 0.000 1.140 55 T CB 0.009 68.897 68.868 0.032 0.000 0.864 55 T HN 0.747 nan 8.240 nan 0.000 0.455 56 S N -1.335 114.379 115.700 0.023 0.000 2.611 56 S HA 0.391 4.861 4.470 -0.000 0.000 0.268 56 S C 0.018 174.625 174.600 0.011 0.000 1.156 56 S CA -0.958 57.252 58.200 0.017 0.000 0.817 56 S CB 1.277 64.486 63.200 0.015 0.000 1.122 56 S HN -0.188 nan 8.310 nan 0.000 0.466 57 K N 0.797 121.201 120.400 0.008 0.000 2.280 57 K HA 0.089 4.409 4.320 -0.000 0.000 0.202 57 K C 1.752 178.353 176.600 0.001 0.000 1.047 57 K CA 1.077 57.365 56.287 0.002 0.000 0.942 57 K CB -0.892 31.610 32.500 0.002 0.000 0.739 57 K HN 0.647 nan 8.250 nan 0.000 0.457 58 L N 0.454 121.679 121.223 0.004 0.000 2.201 58 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 58 L C 0.490 177.362 176.870 0.003 0.000 1.105 58 L CA 0.064 54.906 54.840 0.004 0.000 0.775 58 L CB -0.405 41.658 42.059 0.006 0.000 0.913 58 L HN -0.003 nan 8.230 nan 0.000 0.440 59 L N 0.718 121.944 121.223 0.005 0.000 2.562 59 L HA -0.001 4.339 4.340 -0.000 0.000 0.271 59 L C 0.108 176.976 176.870 -0.002 0.000 1.167 59 L CA 0.541 55.383 54.840 0.004 0.000 0.917 59 L CB 0.354 42.418 42.059 0.008 0.000 1.187 59 L HN -0.204 nan 8.230 nan 0.000 0.482 60 V N 7.093 127.005 119.914 -0.003 0.000 2.493 60 V HA 0.068 4.188 4.120 -0.000 0.000 0.292 60 V C -1.744 174.343 176.094 -0.012 0.000 1.016 60 V CA -1.213 61.082 62.300 -0.008 0.000 1.097 60 V CB 0.079 31.897 31.823 -0.009 0.000 0.947 60 V HN 0.670 nan 8.190 nan 0.000 0.479 61 P HA 0.103 nan 4.420 nan 0.000 0.268 61 P C 0.287 177.572 177.300 -0.025 0.000 1.205 61 P CA 0.129 63.215 63.100 -0.023 0.000 0.771 61 P CB 0.324 32.007 31.700 -0.028 0.000 0.858 62 Q N 0.346 120.131 119.800 -0.026 0.000 2.362 62 Q HA -0.229 4.111 4.340 -0.000 0.000 0.220 62 Q C 0.763 176.738 176.000 -0.041 0.000 0.713 62 Q CA 1.268 57.052 55.803 -0.032 0.000 1.345 62 Q CB -1.575 27.142 28.738 -0.035 0.000 1.570 62 Q HN 0.548 nan 8.270 nan 0.000 0.701 63 K N 0.381 120.763 120.400 -0.030 0.000 2.334 63 K HA 0.156 4.476 4.320 -0.000 0.000 0.195 63 K C 0.587 177.173 176.600 -0.025 0.000 1.045 63 K CA 0.161 56.429 56.287 -0.032 0.000 1.004 63 K CB 0.379 32.866 32.500 -0.021 0.000 0.837 63 K HN 0.215 nan 8.250 nan 0.000 0.510 64 N N 2.071 120.764 118.700 -0.011 0.000 3.301 64 N HA 0.073 4.813 4.740 -0.000 0.000 0.289 64 N C -0.627 174.888 175.510 0.008 0.000 1.343 64 N CA -0.047 53.005 53.050 0.004 0.000 1.136 64 N CB 0.877 39.373 38.487 0.016 0.000 1.402 64 N HN -0.206 nan 8.380 nan 0.000 0.516 65 V N 1.529 121.436 119.914 -0.012 0.000 2.617 65 V HA -0.078 4.042 4.120 -0.000 0.000 0.304 65 V C 1.481 177.599 176.094 0.041 0.000 1.040 65 V CA 0.646 62.945 62.300 -0.000 0.000 1.149 65 V CB 0.755 32.531 31.823 -0.078 0.000 0.914 65 V HN 0.383 nan 8.190 nan 0.000 0.487 66 K N 3.534 123.968 120.400 0.056 0.000 2.350 66 K HA 0.348 4.667 4.320 -0.000 0.000 0.196 66 K C 0.478 177.043 176.600 -0.058 0.000 1.084 66 K CA 0.098 56.381 56.287 -0.007 0.000 0.967 66 K CB 0.398 32.873 32.500 -0.041 0.000 0.950 66 K HN 0.518 nan 8.250 nan 0.000 0.512 67 I N 2.527 123.142 120.570 0.076 0.000 2.588 67 I HA -0.034 4.136 4.170 -0.000 0.000 0.283 67 I C 0.011 176.207 176.117 0.132 0.000 1.119 67 I CA 0.354 61.681 61.300 0.045 0.000 1.419 67 I CB 0.709 38.785 38.000 0.126 0.000 1.394 67 I HN 0.134 nan 8.210 nan 0.000 0.562 68 Q N 4.231 124.004 119.800 -0.046 0.000 2.413 68 Q HA 0.575 4.915 4.340 -0.000 0.000 0.276 68 Q C -1.161 174.702 176.000 -0.229 0.000 1.099 68 Q CA -0.762 55.034 55.803 -0.012 0.000 0.814 68 Q CB 3.393 32.147 28.738 0.026 0.000 1.379 68 Q HN 0.484 nan 8.270 nan 0.000 0.436 69 V N 1.876 121.687 119.914 -0.172 0.000 2.630 69 V HA 0.597 4.717 4.120 -0.000 0.000 0.305 69 V C -1.066 174.899 176.094 -0.215 0.000 1.046 69 V CA -0.445 61.655 62.300 -0.333 0.000 0.934 69 V CB 1.806 33.548 31.823 -0.134 0.000 1.003 69 V HN 0.556 nan 8.190 nan 0.000 0.451 70 V N 6.008 125.742 119.914 -0.300 0.000 2.540 70 V HA 0.478 4.598 4.120 -0.000 0.000 0.302 70 V C 0.201 176.147 176.094 -0.247 0.000 1.035 70 V CA 0.315 62.442 62.300 -0.289 0.000 0.873 70 V CB 1.140 32.667 31.823 -0.494 0.000 0.992 70 V HN 1.221 nan 8.190 nan 0.000 0.428 71 D N 3.147 123.475 120.400 -0.120 0.000 3.528 71 D HA -0.274 4.366 4.640 -0.000 0.000 0.163 71 D C 1.104 177.428 176.300 0.038 0.000 1.069 71 D CA 2.201 56.199 54.000 -0.004 0.000 1.082 71 D CB -0.150 40.711 40.800 0.101 0.000 0.538 71 D HN 0.647 nan 8.370 nan 0.000 0.579 72 R N -1.631 118.958 120.500 0.148 0.000 2.487 72 R HA 0.199 4.539 4.340 -0.000 0.000 0.272 72 R C 0.584 176.996 176.300 0.187 0.000 0.928 72 R CA 0.607 56.782 56.100 0.126 0.000 1.077 72 R CB 0.423 30.771 30.300 0.080 0.000 1.265 72 R HN 0.519 nan 8.270 nan 0.000 0.537 73 H N -1.281 117.764 119.070 -0.041 0.000 2.784 73 H HA 0.357 4.913 4.556 -0.000 0.000 0.273 73 H C 0.031 175.346 175.328 -0.021 0.000 1.112 73 H CA -0.307 55.735 56.048 -0.010 0.000 1.162 73 H CB 0.337 30.087 29.762 -0.020 0.000 1.586 73 H HN -0.014 nan 8.280 nan 0.000 0.548 74 I N 1.132 121.455 120.570 -0.412 0.000 2.509 74 I HA 0.527 4.697 4.170 -0.000 0.000 0.293 74 I C 0.151 175.973 176.117 -0.491 0.000 1.020 74 I CA -1.126 59.897 61.300 -0.462 0.000 1.088 74 I CB 2.440 39.971 38.000 -0.783 0.000 1.267 74 I HN 0.213 nan 8.210 nan 0.000 0.430 75 G N 4.146 112.676 108.800 -0.450 0.000 2.416 75 G HA2 0.629 4.589 3.960 -0.000 0.000 0.329 75 G HA3 0.629 4.589 3.960 -0.000 0.000 0.329 75 G C -1.367 173.035 174.900 -0.831 0.000 1.173 75 G CA -0.291 44.269 45.100 -0.901 0.000 0.929 75 G HN 0.652 nan 8.290 nan 0.000 0.475 76 C N 0.896 119.821 119.300 -0.624 0.000 2.535 76 C HA 0.772 5.232 4.460 -0.000 0.000 0.319 76 C C -0.178 174.637 174.990 -0.292 0.000 1.171 76 C CA -0.695 58.143 59.018 -0.301 0.000 1.394 76 C CB 0.806 28.516 27.740 -0.051 0.000 1.990 76 C HN 0.644 nan 8.230 nan 0.000 0.466 77 V N 4.134 123.931 119.914 -0.196 0.000 3.007 77 V HA 0.914 5.034 4.120 -0.000 0.000 0.311 77 V C -1.730 174.294 176.094 -0.117 0.000 1.120 77 V CA -0.340 61.793 62.300 -0.277 0.000 0.980 77 V CB 2.300 34.048 31.823 -0.124 0.000 1.033 77 V HN 0.934 nan 8.190 nan 0.000 0.429 78 Y N 1.344 121.681 120.300 0.062 0.000 2.638 78 Y HA 0.861 5.411 4.550 -0.000 0.000 0.335 78 Y C -0.658 175.283 175.900 0.067 0.000 1.155 78 Y CA -1.308 56.833 58.100 0.069 0.000 1.046 78 Y CB 1.409 39.906 38.460 0.061 0.000 1.303 78 Y HN 0.400 nan 8.280 nan 0.000 0.460 79 S N 0.430 116.305 115.700 0.291 0.000 2.521 79 S HA 0.892 5.362 4.470 -0.000 0.000 0.295 79 S C 0.135 174.850 174.600 0.191 0.000 1.098 79 S CA -0.145 58.173 58.200 0.198 0.000 0.999 79 S CB 1.332 64.605 63.200 0.121 0.000 1.034 79 S HN 1.682 nan 8.310 nan 0.000 0.483 80 G N 1.491 110.388 108.800 0.161 0.000 2.250 80 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.189 80 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.189 80 G C -1.553 173.415 174.900 0.113 0.000 1.298 80 G CA -1.105 44.066 45.100 0.120 0.000 1.246 80 G HN 0.663 nan 8.290 nan 0.000 0.513 81 L N 2.538 123.809 121.223 0.080 0.000 2.407 81 L HA 0.215 4.555 4.340 -0.000 0.000 0.282 81 L C 1.972 178.878 176.870 0.060 0.000 1.110 81 L CA -0.897 53.978 54.840 0.059 0.000 0.863 81 L CB 0.436 42.510 42.059 0.024 0.000 1.207 81 L HN 0.421 nan 8.230 nan 0.000 0.454 82 I N 4.183 124.824 120.570 0.118 0.000 2.194 82 I HA -0.180 3.990 4.170 -0.000 0.000 0.246 82 I C -0.076 176.092 176.117 0.084 0.000 1.093 82 I CA 1.548 62.962 61.300 0.190 0.000 1.355 82 I CB -1.972 36.154 38.000 0.210 0.000 1.046 82 I HN 0.473 nan 8.210 nan 0.000 0.413 83 P HA -0.112 nan 4.420 nan 0.000 0.217 83 P C 1.151 178.465 177.300 0.024 0.000 1.150 83 P CA 1.347 64.474 63.100 0.044 0.000 0.832 83 P CB 0.018 31.737 31.700 0.032 0.000 0.787 84 D N -1.067 119.327 120.400 -0.010 0.000 2.178 84 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 84 D C 2.213 178.510 176.300 -0.005 0.000 0.980 84 D CA 1.504 55.531 54.000 0.044 0.000 0.842 84 D CB -1.056 39.773 40.800 0.048 0.000 0.948 84 D HN 0.126 nan 8.370 nan 0.000 0.472 85 G N 0.438 108.999 108.800 -0.398 0.000 2.404 85 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 85 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 85 G C 1.719 176.275 174.900 -0.574 0.000 1.174 85 G CA 0.297 44.691 45.100 -1.175 0.000 0.780 85 G HN 0.197 nan 8.290 nan 0.000 0.537 86 R N -0.689 119.704 120.500 -0.178 0.000 2.081 86 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 86 R C 2.318 178.647 176.300 0.048 0.000 1.131 86 R CA 1.536 57.664 56.100 0.048 0.000 0.960 86 R CB -0.557 29.807 30.300 0.106 0.000 0.856 86 R HN 0.586 nan 8.270 nan 0.000 0.436 87 H N 0.541 119.620 119.070 0.015 0.000 2.319 87 H HA -0.161 4.395 4.556 -0.000 0.000 0.297 87 H C 1.900 177.275 175.328 0.078 0.000 1.097 87 H CA 1.837 57.940 56.048 0.093 0.000 1.285 87 H CB -0.103 29.769 29.762 0.183 0.000 1.368 87 H HN 0.074 nan 8.280 nan 0.000 0.495 88 L N -0.216 121.059 121.223 0.086 0.000 2.093 88 L HA -0.092 4.247 4.340 -0.000 0.000 0.208 88 L C 2.249 178.996 176.870 -0.204 0.000 1.085 88 L CA 1.171 55.916 54.840 -0.160 0.000 0.755 88 L CB -0.489 41.352 42.059 -0.364 0.000 0.904 88 L HN 0.265 nan 8.230 nan 0.000 0.435 89 V N -0.274 119.572 119.914 -0.114 0.000 2.548 89 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 89 V C 2.153 178.195 176.094 -0.087 0.000 1.055 89 V CA 1.887 64.150 62.300 -0.062 0.000 1.065 89 V CB -0.859 30.986 31.823 0.036 0.000 0.681 89 V HN 0.542 nan 8.190 nan 0.000 0.462 90 N N 0.185 118.819 118.700 -0.110 0.000 2.069 90 N HA -0.249 4.491 4.740 -0.000 0.000 0.191 90 N C 2.037 177.434 175.510 -0.189 0.000 1.031 90 N CA 1.376 54.350 53.050 -0.127 0.000 0.852 90 N CB -0.179 38.224 38.487 -0.140 0.000 1.018 90 N HN 0.256 nan 8.380 nan 0.000 0.423 91 R N 1.057 121.373 120.500 -0.307 0.000 2.081 91 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 91 R C 2.139 178.257 176.300 -0.302 0.000 1.131 91 R CA 1.685 57.529 56.100 -0.428 0.000 0.960 91 R CB -1.013 28.803 30.300 -0.807 0.000 0.856 91 R HN 0.235 nan 8.270 nan 0.000 0.436 92 G N 0.043 108.709 108.800 -0.224 0.000 2.442 92 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 92 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 92 G C 1.435 176.391 174.900 0.094 0.000 1.141 92 G CA 0.891 45.982 45.100 -0.014 0.000 0.763 92 G HN 0.357 nan 8.290 nan 0.000 0.554 93 R N 0.301 120.791 120.500 -0.017 0.000 2.075 93 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 93 R C 2.573 178.859 176.300 -0.025 0.000 1.126 93 R CA 1.385 57.467 56.100 -0.030 0.000 0.963 93 R CB -0.259 30.014 30.300 -0.046 0.000 0.858 93 R HN 0.462 nan 8.270 nan 0.000 0.435 94 E N 0.293 120.460 120.200 -0.056 0.000 2.110 94 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 94 E C 1.844 178.431 176.600 -0.023 0.000 0.988 94 E CA 0.966 57.336 56.400 -0.051 0.000 0.804 94 E CB 0.039 29.686 29.700 -0.088 0.000 0.745 94 E HN 0.199 nan 8.360 nan 0.000 0.458 95 E N 0.810 120.991 120.200 -0.030 0.000 2.077 95 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 95 E C 1.855 178.521 176.600 0.109 0.000 0.989 95 E CA 1.319 57.728 56.400 0.015 0.000 0.800 95 E CB -0.180 29.493 29.700 -0.044 0.000 0.746 95 E HN 0.260 nan 8.360 nan 0.000 0.452 96 A N 0.441 123.327 122.820 0.109 0.000 1.898 96 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 96 A C 2.377 180.035 177.584 0.123 0.000 1.181 96 A CA 1.823 53.924 52.037 0.107 0.000 0.620 96 A CB -0.853 18.145 19.000 -0.003 0.000 0.819 96 A HN 0.329 nan 8.150 nan 0.000 0.442 97 A N -0.538 122.322 122.820 0.067 0.000 1.902 97 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 97 A C 2.496 180.113 177.584 0.054 0.000 1.181 97 A CA 2.217 54.284 52.037 0.050 0.000 0.623 97 A CB -0.970 18.039 19.000 0.015 0.000 0.818 97 A HN 0.643 nan 8.150 nan 0.000 0.443 98 S N -1.480 114.252 115.700 0.054 0.000 2.368 98 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 98 S C 1.807 176.420 174.600 0.021 0.000 1.030 98 S CA 1.698 59.910 58.200 0.020 0.000 0.999 98 S CB -0.537 62.677 63.200 0.024 0.000 0.844 98 S HN 0.567 nan 8.310 nan 0.000 0.459 99 F N 2.205 122.151 119.950 -0.007 0.000 2.146 99 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 99 F C 2.311 178.133 175.800 0.037 0.000 1.096 99 F CA 1.990 60.025 58.000 0.059 0.000 1.275 99 F CB -0.428 38.673 39.000 0.169 0.000 1.008 99 F HN 0.194 nan 8.300 nan 0.000 0.480 100 K N 0.608 121.185 120.400 0.295 0.000 2.057 100 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 100 K C 2.343 178.943 176.600 0.001 0.000 1.050 100 K CA 1.490 57.882 56.287 0.175 0.000 0.935 100 K CB -0.267 32.316 32.500 0.140 0.000 0.715 100 K HN 0.246 nan 8.250 nan 0.000 0.439 101 K N 0.451 120.824 120.400 -0.045 0.000 2.063 101 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 101 K C 2.103 178.595 176.600 -0.181 0.000 1.048 101 K CA 1.318 57.551 56.287 -0.091 0.000 0.928 101 K CB -0.063 32.388 32.500 -0.081 0.000 0.713 101 K HN 0.137 nan 8.250 nan 0.000 0.442 102 L N -0.173 120.839 121.223 -0.352 0.000 2.127 102 L HA -0.019 4.321 4.340 -0.000 0.000 0.203 102 L C 1.249 177.783 176.870 -0.560 0.000 1.080 102 L CA 1.489 55.993 54.840 -0.561 0.000 0.768 102 L CB -0.155 41.352 42.059 -0.921 0.000 0.924 102 L HN 0.166 nan 8.230 nan 0.000 0.444 103 Y N -1.016 119.119 120.300 -0.276 0.000 2.458 103 Y HA 0.221 4.771 4.550 -0.000 0.000 0.256 103 Y C 1.795 177.622 175.900 -0.122 0.000 1.159 103 Y CA 0.019 57.957 58.100 -0.271 0.000 1.261 103 Y CB -0.049 38.074 38.460 -0.562 0.000 1.119 103 Y HN 0.165 nan 8.280 nan 0.000 0.524 104 K N -0.262 120.154 120.400 0.027 0.000 5.503 104 K HA -0.264 4.056 4.320 -0.000 0.000 0.447 104 K C 0.544 177.198 176.600 0.091 0.000 0.396 104 K CA 1.982 58.296 56.287 0.046 0.000 1.904 104 K CB -1.750 30.770 32.500 0.033 0.000 0.786 104 K HN 0.300 nan 8.250 nan 0.000 0.639 105 T N 2.846 117.487 114.554 0.145 0.000 2.918 105 T HA 0.363 4.713 4.350 -0.000 0.000 0.302 105 T C -2.617 172.224 174.700 0.235 0.000 1.045 105 T CA -1.459 60.737 62.100 0.160 0.000 1.114 105 T CB 0.699 69.674 68.868 0.177 0.000 0.965 105 T HN 0.247 nan 8.240 nan 0.000 0.540 106 P HA 0.182 nan 4.420 nan 0.000 0.271 106 P C 0.206 177.508 177.300 0.003 0.000 1.216 106 P CA -0.421 62.665 63.100 -0.024 0.000 0.776 106 P CB 0.372 31.857 31.700 -0.359 0.000 0.881 107 I N 4.560 125.106 120.570 -0.041 0.000 2.741 107 I HA -0.010 4.160 4.170 -0.000 0.000 0.288 107 I C -2.044 173.972 176.117 -0.169 0.000 1.192 107 I CA -1.664 59.351 61.300 -0.476 0.000 1.426 107 I CB 0.331 38.006 38.000 -0.542 0.000 1.367 107 I HN 0.217 nan 8.210 nan 0.000 0.563 108 P HA 0.008 nan 4.420 nan 0.000 0.268 108 P C 0.698 177.936 177.300 -0.102 0.000 1.205 108 P CA -0.339 62.697 63.100 -0.106 0.000 0.771 108 P CB 0.505 32.141 31.700 -0.107 0.000 0.858 109 I N 4.774 125.290 120.570 -0.090 0.000 2.151 109 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 109 I C -0.761 175.319 176.117 -0.063 0.000 1.080 109 I CA 1.727 63.019 61.300 -0.014 0.000 1.339 109 I CB -3.024 35.002 38.000 0.043 0.000 1.039 109 I HN 0.390 nan 8.210 nan 0.000 0.409 110 P HA -0.096 nan 4.420 nan 0.000 0.215 110 P C 1.782 178.988 177.300 -0.156 0.000 1.153 110 P CA 2.085 65.116 63.100 -0.115 0.000 0.853 110 P CB 0.005 31.709 31.700 0.008 0.000 0.788 111 A N -1.040 121.708 122.820 -0.120 0.000 1.902 111 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 111 A C 2.120 179.613 177.584 -0.152 0.000 1.181 111 A CA 1.457 53.422 52.037 -0.121 0.000 0.623 111 A CB -1.865 17.017 19.000 -0.197 0.000 0.818 111 A HN 0.155 nan 8.150 nan 0.000 0.443 112 F N 1.062 120.832 119.950 -0.300 0.000 2.171 112 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 112 F C 2.464 178.038 175.800 -0.377 0.000 1.090 112 F CA 0.924 58.739 58.000 -0.309 0.000 1.293 112 F CB -0.493 38.342 39.000 -0.275 0.000 1.013 112 F HN 0.248 nan 8.300 nan 0.000 0.486 113 A N -0.205 122.332 122.820 -0.472 0.000 1.883 113 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 113 A C 1.947 178.987 177.584 -0.906 0.000 1.186 113 A CA 2.153 53.720 52.037 -0.783 0.000 0.624 113 A CB -1.272 16.931 19.000 -1.328 0.000 0.822 113 A HN 0.469 nan 8.150 nan 0.000 0.444 114 D N -1.299 118.779 120.400 -0.536 0.000 2.178 114 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 114 D C 2.198 178.373 176.300 -0.209 0.000 0.974 114 D CA 0.743 54.623 54.000 -0.200 0.000 0.841 114 D CB 0.026 40.827 40.800 0.003 0.000 0.953 114 D HN 0.142 nan 8.370 nan 0.000 0.478 115 R N 0.033 120.343 120.500 -0.316 0.000 2.083 115 R HA -0.074 4.266 4.340 -0.000 0.000 0.237 115 R C 2.444 178.530 176.300 -0.356 0.000 1.137 115 R CA 0.690 56.620 56.100 -0.283 0.000 0.951 115 R CB -1.047 29.067 30.300 -0.311 0.000 0.851 115 R HN 0.353 nan 8.270 nan 0.000 0.434 116 L N -0.543 120.296 121.223 -0.641 0.000 2.056 116 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 116 L C 2.507 179.198 176.870 -0.298 0.000 1.078 116 L CA 1.429 55.918 54.840 -0.585 0.000 0.749 116 L CB -0.988 40.508 42.059 -0.939 0.000 0.901 116 L HN 0.316 nan 8.230 nan 0.000 0.433 117 G N -0.662 107.987 108.800 -0.251 0.000 2.446 117 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 117 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 117 G C 1.491 176.422 174.900 0.051 0.000 1.168 117 G CA 0.326 45.444 45.100 0.030 0.000 0.771 117 G HN 0.291 nan 8.290 nan 0.000 0.551 118 Q N -0.610 119.216 119.800 0.043 0.000 2.124 118 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 118 Q C 2.231 178.308 176.000 0.128 0.000 0.977 118 Q CA 1.119 56.965 55.803 0.072 0.000 0.850 118 Q CB -0.509 28.268 28.738 0.066 0.000 0.901 118 Q HN 0.652 nan 8.270 nan 0.000 0.429 119 Y N 1.186 121.477 120.300 -0.016 0.000 2.200 119 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 119 Y C 2.264 178.268 175.900 0.173 0.000 1.137 119 Y CA 0.990 59.132 58.100 0.068 0.000 1.163 119 Y CB -0.167 38.271 38.460 -0.036 0.000 0.988 119 Y HN -0.164 nan 8.280 nan 0.000 0.518 120 V N 0.606 120.545 119.914 0.041 0.000 2.358 120 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 120 V C 2.454 178.615 176.094 0.110 0.000 1.047 120 V CA 2.181 64.469 62.300 -0.019 0.000 1.035 120 V CB -0.678 31.059 31.823 -0.143 0.000 0.658 120 V HN 0.427 nan 8.190 nan 0.000 0.452 121 Q N 0.278 120.117 119.800 0.065 0.000 2.124 121 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 121 Q C 2.282 178.298 176.000 0.026 0.000 0.977 121 Q CA 2.026 57.848 55.803 0.033 0.000 0.850 121 Q CB -0.291 28.452 28.738 0.008 0.000 0.901 121 Q HN 0.611 nan 8.270 nan 0.000 0.429 122 A N 0.105 122.962 122.820 0.061 0.000 1.978 122 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 122 A C 1.248 178.816 177.584 -0.027 0.000 1.170 122 A CA 1.680 53.727 52.037 0.016 0.000 0.636 122 A CB -0.813 18.218 19.000 0.051 0.000 0.810 122 A HN 0.492 nan 8.150 nan 0.000 0.448 123 H N -0.448 118.605 119.070 -0.029 0.000 2.547 123 H HA 0.132 4.688 4.556 -0.000 0.000 0.274 123 H C 1.503 176.800 175.328 -0.052 0.000 1.024 123 H CA 1.219 57.252 56.048 -0.024 0.000 1.155 123 H CB -0.057 29.684 29.762 -0.034 0.000 1.344 123 H HN 0.611 nan 8.280 nan 0.000 0.598 124 T N -3.347 111.195 114.554 -0.021 0.000 3.091 124 T HA 0.182 4.532 4.350 -0.000 0.000 0.277 124 T C 1.298 175.863 174.700 -0.226 0.000 0.996 124 T CA -0.148 61.894 62.100 -0.097 0.000 0.897 124 T CB -0.091 68.724 68.868 -0.088 0.000 1.109 124 T HN 0.231 nan 8.240 nan 0.000 0.534 125 L N -0.490 120.521 121.223 -0.354 0.000 2.416 125 L HA 0.422 4.762 4.340 -0.000 0.000 0.216 125 L C -0.211 176.200 176.870 -0.766 0.000 1.098 125 L CA 0.094 54.536 54.840 -0.662 0.000 0.840 125 L CB 0.103 41.556 42.059 -1.009 0.000 0.981 125 L HN 0.288 nan 8.230 nan 0.000 0.462 126 Y N -1.432 118.802 120.300 -0.111 0.000 2.576 126 Y HA 0.196 4.745 4.550 -0.000 0.000 0.346 126 Y C 0.884 176.728 175.900 -0.093 0.000 1.018 126 Y CA -1.321 56.720 58.100 -0.099 0.000 1.050 126 Y CB 0.669 39.064 38.460 -0.108 0.000 1.280 126 Y HN -0.064 nan 8.280 nan 0.000 0.474 127 N N -1.112 117.640 118.700 0.088 0.000 2.336 127 N HA -0.052 4.688 4.740 -0.000 0.000 0.189 127 N C 0.678 176.196 175.510 0.014 0.000 1.113 127 N CA 0.641 53.706 53.050 0.023 0.000 0.858 127 N CB 0.150 38.641 38.487 0.007 0.000 0.970 127 N HN 0.535 nan 8.380 nan 0.000 0.471 128 S N -0.008 115.707 115.700 0.025 0.000 2.527 128 S HA 0.062 4.532 4.470 -0.000 0.000 0.222 128 S C 0.836 175.409 174.600 -0.045 0.000 0.985 128 S CA 0.076 58.260 58.200 -0.027 0.000 0.921 128 S CB -0.422 62.735 63.200 -0.071 0.000 0.772 128 S HN 0.296 nan 8.310 nan 0.000 0.529 129 V N -1.168 118.731 119.914 -0.025 0.000 3.102 129 V HA 0.723 4.843 4.120 -0.000 0.000 0.312 129 V C -0.558 175.515 176.094 -0.035 0.000 1.135 129 V CA -1.579 60.693 62.300 -0.048 0.000 1.022 129 V CB 1.796 33.569 31.823 -0.083 0.000 1.056 129 V HN 0.368 nan 8.190 nan 0.000 0.436 130 R N 1.780 122.242 120.500 -0.063 0.000 2.604 130 R HA 0.705 5.045 4.340 -0.000 0.000 0.287 130 R C -2.786 173.450 176.300 -0.106 0.000 0.970 130 R CA -1.758 54.296 56.100 -0.076 0.000 0.946 130 R CB 1.991 32.233 30.300 -0.098 0.000 1.127 130 R HN 0.620 nan 8.270 nan 0.000 0.473 131 P HA 0.077 nan 4.420 nan 0.000 0.272 131 P C -0.971 176.250 177.300 -0.132 0.000 1.240 131 P CA -0.134 62.944 63.100 -0.036 0.000 0.791 131 P CB 0.324 32.034 31.700 0.017 0.000 0.978 132 F N 0.151 120.043 119.950 -0.098 0.000 2.495 132 F HA 0.278 4.805 4.527 0.000 0.000 0.365 132 F C 1.791 177.556 175.800 -0.059 0.000 1.090 132 F CA 0.651 58.579 58.000 -0.119 0.000 1.235 132 F CB 0.080 38.992 39.000 -0.146 0.000 1.119 132 F HN 0.292 nan 8.300 nan 0.000 0.562 133 G N 3.172 112.023 108.800 0.085 0.000 3.639 133 G HA2 0.446 4.406 3.960 -0.000 0.000 0.279 133 G HA3 0.446 4.406 3.960 -0.000 0.000 0.279 133 G C -0.794 174.159 174.900 0.088 0.000 1.312 133 G CA -0.020 45.123 45.100 0.072 0.000 1.355 133 G HN 0.567 nan 8.290 nan 0.000 0.595 134 V N -4.139 115.842 119.914 0.110 0.000 3.147 134 V HA 0.838 4.958 4.120 -0.000 0.000 0.306 134 V C -0.605 175.550 176.094 0.102 0.000 1.209 134 V CA -1.094 61.263 62.300 0.094 0.000 1.023 134 V CB 1.782 33.615 31.823 0.017 0.000 1.059 134 V HN -0.030 nan 8.190 nan 0.000 0.435 135 S N 0.719 116.497 115.700 0.130 0.000 2.473 135 S HA 0.817 5.287 4.470 -0.000 0.000 0.307 135 S C -0.330 174.381 174.600 0.184 0.000 1.094 135 S CA -0.369 57.911 58.200 0.133 0.000 1.070 135 S CB 1.749 65.020 63.200 0.117 0.000 1.019 135 S HN 1.002 nan 8.310 nan 0.000 0.480 136 T N 3.603 118.278 114.554 0.201 0.000 2.824 136 T HA 0.560 4.910 4.350 -0.000 0.000 0.282 136 T C -0.504 174.404 174.700 0.347 0.000 0.993 136 T CA -0.375 61.900 62.100 0.292 0.000 0.967 136 T CB 0.658 69.678 68.868 0.254 0.000 0.960 136 T HN 0.438 nan 8.240 nan 0.000 0.441 137 I N 4.931 125.683 120.570 0.304 0.000 2.362 137 I HA 0.626 4.796 4.170 -0.000 0.000 0.289 137 I C -0.700 175.616 176.117 0.332 0.000 0.994 137 I CA -0.853 60.596 61.300 0.248 0.000 1.158 137 I CB 0.798 38.917 38.000 0.200 0.000 1.315 137 I HN 0.658 nan 8.210 nan 0.000 0.451 138 F N 3.770 123.878 119.950 0.264 0.000 2.711 138 F HA 0.991 5.518 4.527 -0.000 0.000 0.313 138 F C -0.172 175.892 175.800 0.441 0.000 1.141 138 F CA -0.698 57.400 58.000 0.164 0.000 0.941 138 F CB 1.572 40.631 39.000 0.098 0.000 1.349 138 F HN 0.597 nan 8.300 nan 0.000 0.464 139 G N -0.802 108.306 108.800 0.514 0.000 2.327 139 G HA2 0.637 4.597 3.960 -0.000 0.000 0.291 139 G HA3 0.637 4.597 3.960 -0.000 0.000 0.291 139 G C -0.990 174.141 174.900 0.385 0.000 1.290 139 G CA 0.103 45.480 45.100 0.463 0.000 0.857 139 G HN 2.104 nan 8.290 nan 0.000 0.520 140 G N -2.374 106.600 108.800 0.290 0.000 2.356 140 G HA2 0.604 4.564 3.960 -0.000 0.000 0.281 140 G HA3 0.604 4.564 3.960 -0.000 0.000 0.281 140 G C -1.856 173.170 174.900 0.211 0.000 1.246 140 G CA 0.422 45.643 45.100 0.202 0.000 0.889 140 G HN 1.548 nan 8.290 nan 0.000 0.486 141 V N 1.833 121.864 119.914 0.194 0.000 2.628 141 V HA 0.720 4.840 4.120 -0.000 0.000 0.306 141 V C -0.595 175.644 176.094 0.241 0.000 1.045 141 V CA -0.012 62.404 62.300 0.194 0.000 0.905 141 V CB 1.605 33.488 31.823 0.101 0.000 0.997 141 V HN 1.148 nan 8.190 nan 0.000 0.436 142 D N 2.041 122.578 120.400 0.229 0.000 2.867 142 D HA 0.250 4.889 4.640 -0.000 0.000 0.308 142 D C 0.896 177.273 176.300 0.128 0.000 1.202 142 D CA -0.785 53.320 54.000 0.175 0.000 1.035 142 D CB 0.788 41.688 40.800 0.166 0.000 1.427 142 D HN 0.224 nan 8.370 nan 0.000 0.570 143 K N -0.687 119.769 120.400 0.094 0.000 2.144 143 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 143 K C -0.232 176.419 176.600 0.085 0.000 1.047 143 K CA 1.993 58.324 56.287 0.073 0.000 0.927 143 K CB -0.550 31.988 32.500 0.065 0.000 0.716 143 K HN 0.586 nan 8.250 nan 0.000 0.454 144 N N -0.718 118.062 118.700 0.134 0.000 2.696 144 N HA 0.313 5.053 4.740 -0.000 0.000 0.308 144 N C -0.238 175.340 175.510 0.113 0.000 1.915 144 N CA 0.088 53.209 53.050 0.117 0.000 0.906 144 N CB 1.249 39.801 38.487 0.109 0.000 1.284 144 N HN 0.338 nan 8.380 nan 0.000 0.488 145 G N -0.622 108.224 108.800 0.078 0.000 2.422 145 G HA2 0.385 4.345 3.960 -0.000 0.000 0.607 145 G HA3 0.385 4.345 3.960 -0.000 0.000 0.607 145 G C -1.342 173.523 174.900 -0.058 0.000 1.270 145 G CA -0.565 44.512 45.100 -0.038 0.000 0.992 145 G HN 0.675 nan 8.290 nan 0.000 0.499 146 A N -0.333 122.367 122.820 -0.199 0.000 2.295 146 A HA 0.916 5.236 4.320 -0.000 0.000 0.318 146 A C -0.362 176.988 177.584 -0.390 0.000 1.134 146 A CA -0.041 51.921 52.037 -0.126 0.000 0.827 146 A CB 1.012 19.959 19.000 -0.087 0.000 1.136 146 A HN 1.440 nan 8.150 nan 0.000 0.493 147 H N -0.504 118.587 119.070 0.036 0.000 2.954 147 H HA 0.594 5.150 4.556 -0.000 0.000 0.361 147 H C -1.323 173.989 175.328 -0.027 0.000 1.122 147 H CA -0.430 55.617 56.048 -0.002 0.000 1.217 147 H CB 1.618 31.469 29.762 0.149 0.000 1.776 147 H HN 0.589 nan 8.280 nan 0.000 0.533 148 L N 3.041 124.206 121.223 -0.096 0.000 2.386 148 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 148 L C -1.793 174.889 176.870 -0.312 0.000 0.993 148 L CA -0.443 54.340 54.840 -0.096 0.000 0.819 148 L CB 0.828 42.845 42.059 -0.071 0.000 1.294 148 L HN 0.627 nan 8.230 nan 0.000 0.414 149 Y N 4.188 124.358 120.300 -0.217 0.000 2.581 149 Y HA 0.713 5.263 4.550 -0.000 0.000 0.345 149 Y C -0.444 175.277 175.900 -0.299 0.000 1.036 149 Y CA -0.666 57.261 58.100 -0.288 0.000 1.042 149 Y CB 2.365 40.297 38.460 -0.879 0.000 1.289 149 Y HN 0.587 nan 8.280 nan 0.000 0.471 150 M N 3.547 123.266 119.600 0.198 0.000 2.267 150 M HA 0.580 5.060 4.480 -0.000 0.000 0.289 150 M C -2.392 174.103 176.300 0.326 0.000 1.043 150 M CA -0.947 54.429 55.300 0.127 0.000 0.928 150 M CB 1.499 33.981 32.600 -0.197 0.000 1.613 150 M HN 0.619 nan 8.290 nan 0.000 0.450 151 L N 4.924 126.338 121.223 0.318 0.000 2.333 151 L HA 0.625 4.965 4.340 -0.000 0.000 0.280 151 L C -0.856 176.116 176.870 0.171 0.000 1.004 151 L CA 0.041 55.051 54.840 0.282 0.000 0.820 151 L CB 1.457 43.679 42.059 0.271 0.000 1.247 151 L HN 0.646 nan 8.230 nan 0.000 0.416 152 E N 5.016 125.299 120.200 0.138 0.000 2.280 152 E HA 0.370 4.720 4.350 -0.000 0.000 0.261 152 E C -2.092 174.554 176.600 0.076 0.000 1.088 152 E CA -2.113 54.349 56.400 0.104 0.000 0.915 152 E CB 0.352 30.112 29.700 0.100 0.000 1.141 152 E HN 0.428 nan 8.360 nan 0.000 0.433 153 P HA -0.133 nan 4.420 nan 0.000 0.223 153 P C 1.133 178.475 177.300 0.070 0.000 1.144 153 P CA 1.408 64.563 63.100 0.091 0.000 0.783 153 P CB 0.180 31.936 31.700 0.093 0.000 0.771 154 S N -2.256 113.470 115.700 0.043 0.000 2.562 154 S HA 0.199 4.669 4.470 -0.000 0.000 0.221 154 S C 1.727 176.330 174.600 0.005 0.000 0.975 154 S CA 0.664 58.873 58.200 0.014 0.000 0.918 154 S CB -1.042 62.158 63.200 0.000 0.000 0.772 154 S HN 0.269 nan 8.310 nan 0.000 0.531 155 G N 0.641 109.452 108.800 0.019 0.000 2.176 155 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 155 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 155 G C 0.147 175.042 174.900 -0.007 0.000 0.986 155 G CA 0.177 45.288 45.100 0.017 0.000 0.643 155 G HN 0.886 nan 8.290 nan 0.000 0.522 156 S N 0.435 116.099 115.700 -0.059 0.000 2.564 156 S HA 0.651 5.121 4.470 -0.000 0.000 0.278 156 S C -0.152 174.364 174.600 -0.141 0.000 1.333 156 S CA 0.581 58.652 58.200 -0.215 0.000 1.048 156 S CB 0.348 63.464 63.200 -0.140 0.000 0.900 156 S HN 1.703 nan 8.310 nan 0.000 0.505 157 Y N 1.333 121.365 120.300 -0.447 0.000 2.641 157 Y HA 0.767 5.317 4.550 -0.000 0.000 0.333 157 Y C -1.812 173.808 175.900 -0.466 0.000 1.174 157 Y CA -1.878 56.086 58.100 -0.226 0.000 1.057 157 Y CB 0.227 38.694 38.460 0.012 0.000 1.322 157 Y HN 0.694 nan 8.280 nan 0.000 0.457 158 W N 0.505 122.144 121.300 0.564 0.000 3.025 158 W HA 0.694 5.354 4.660 -0.000 0.000 0.343 158 W C -0.130 176.546 176.519 0.261 0.000 1.246 158 W CA -1.355 56.163 57.345 0.288 0.000 1.178 158 W CB 1.958 31.345 29.460 -0.122 0.000 1.463 158 W HN 0.938 nan 8.180 nan 0.000 0.578 159 G N 0.371 109.288 108.800 0.195 0.000 2.444 159 G HA2 0.558 4.518 3.960 -0.000 0.000 0.268 159 G HA3 0.558 4.518 3.960 -0.000 0.000 0.268 159 G C -1.968 172.769 174.900 -0.271 0.000 1.203 159 G CA -0.021 44.898 45.100 -0.303 0.000 0.835 159 G HN 0.368 nan 8.290 nan 0.000 0.543 160 Y N -0.627 119.558 120.300 -0.191 0.000 2.605 160 Y HA 0.399 4.949 4.550 -0.000 0.000 0.343 160 Y C 1.236 177.071 175.900 -0.109 0.000 1.036 160 Y CA -0.920 57.125 58.100 -0.092 0.000 1.065 160 Y CB 2.728 41.163 38.460 -0.042 0.000 1.288 160 Y HN 0.497 nan 8.280 nan 0.000 0.481 161 K N 0.640 121.102 120.400 0.104 0.000 2.202 161 K HA 0.350 4.670 4.320 -0.000 0.000 0.201 161 K C 0.292 176.913 176.600 0.034 0.000 1.051 161 K CA 0.659 56.961 56.287 0.025 0.000 0.977 161 K CB 0.559 33.065 32.500 0.009 0.000 0.792 161 K HN 0.766 nan 8.250 nan 0.000 0.469 162 G N -0.163 108.692 108.800 0.092 0.000 2.720 162 G HA2 0.664 4.624 3.960 -0.000 0.000 0.295 162 G HA3 0.664 4.624 3.960 -0.000 0.000 0.295 162 G C -1.926 172.987 174.900 0.021 0.000 1.437 162 G CA -0.453 44.668 45.100 0.034 0.000 0.886 162 G HN 0.132 nan 8.290 nan 0.000 0.509 163 A N -0.493 122.279 122.820 -0.081 0.000 2.572 163 A HA 1.084 5.404 4.320 -0.000 0.000 0.295 163 A C -0.491 177.028 177.584 -0.109 0.000 1.072 163 A CA -0.011 51.896 52.037 -0.216 0.000 0.691 163 A CB 1.697 20.404 19.000 -0.489 0.000 1.291 163 A HN 2.506 nan 8.150 nan 0.000 0.404 164 A N 0.020 122.780 122.820 -0.100 0.000 2.594 164 A HA 0.963 5.283 4.320 -0.000 0.000 0.295 164 A C -0.523 177.051 177.584 -0.017 0.000 1.071 164 A CA 0.084 52.102 52.037 -0.031 0.000 0.685 164 A CB 1.576 20.572 19.000 -0.007 0.000 1.285 164 A HN 2.046 nan 8.150 nan 0.000 0.405 165 T N -0.775 113.788 114.554 0.014 0.000 2.802 165 T HA 0.776 5.126 4.350 -0.000 0.000 0.311 165 T C 0.007 174.732 174.700 0.041 0.000 1.405 165 T CA 1.131 63.251 62.100 0.033 0.000 1.016 165 T CB 1.176 70.075 68.868 0.051 0.000 1.352 165 T HN 2.897 nan 8.240 nan 0.000 0.498 166 G N 2.357 111.185 108.800 0.047 0.000 2.526 166 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.250 166 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.250 166 G C 0.319 175.235 174.900 0.028 0.000 1.289 166 G CA 0.536 45.662 45.100 0.044 0.000 0.947 166 G HN 0.977 nan 8.290 nan 0.000 0.517 167 K N -0.203 120.208 120.400 0.019 0.000 2.032 167 K HA -0.044 4.276 4.320 -0.000 0.000 0.218 167 K C 2.361 178.958 176.600 -0.006 0.000 1.054 167 K CA 2.927 59.217 56.287 0.004 0.000 0.941 167 K CB -0.899 31.596 32.500 -0.009 0.000 0.720 167 K HN 1.267 nan 8.250 nan 0.000 0.449 168 G N 0.161 108.952 108.800 -0.014 0.000 3.496 168 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.273 168 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.273 168 G C 0.853 175.751 174.900 -0.002 0.000 1.279 168 G CA -0.055 45.035 45.100 -0.017 0.000 1.041 168 G HN 0.376 nan 8.290 nan 0.000 0.539 169 R N -0.229 120.275 120.500 0.008 0.000 2.127 169 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 169 R C 1.740 178.050 176.300 0.016 0.000 1.134 169 R CA 1.574 57.683 56.100 0.014 0.000 0.975 169 R CB -0.247 30.066 30.300 0.022 0.000 0.865 169 R HN 0.342 nan 8.270 nan 0.000 0.447 170 Q N 1.210 121.019 119.800 0.015 0.000 2.046 170 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 170 Q C 2.357 178.366 176.000 0.014 0.000 0.975 170 Q CA 2.226 58.039 55.803 0.016 0.000 0.836 170 Q CB -0.086 28.660 28.738 0.014 0.000 0.896 170 Q HN 0.323 nan 8.270 nan 0.000 0.428 171 S N 0.980 116.686 115.700 0.009 0.000 2.353 171 S HA -0.229 4.241 4.470 -0.000 0.000 0.222 171 S C 2.104 176.714 174.600 0.017 0.000 1.035 171 S CA 1.139 59.345 58.200 0.011 0.000 1.025 171 S CB -0.708 62.495 63.200 0.005 0.000 0.902 171 S HN 0.530 nan 8.310 nan 0.000 0.440 172 A N 1.922 124.751 122.820 0.016 0.000 1.865 172 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 172 A C 2.073 179.670 177.584 0.021 0.000 1.191 172 A CA 1.800 53.849 52.037 0.020 0.000 0.623 172 A CB -0.583 18.426 19.000 0.016 0.000 0.826 172 A HN 0.473 nan 8.150 nan 0.000 0.444 173 K N -0.480 119.932 120.400 0.021 0.000 2.103 173 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 173 K C 2.293 178.909 176.600 0.027 0.000 1.048 173 K CA 1.116 57.419 56.287 0.026 0.000 0.930 173 K CB -0.338 32.181 32.500 0.032 0.000 0.716 173 K HN 0.475 nan 8.250 nan 0.000 0.444 174 A N 1.671 124.505 122.820 0.023 0.000 1.902 174 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 174 A C 1.942 179.540 177.584 0.023 0.000 1.181 174 A CA 1.417 53.467 52.037 0.021 0.000 0.623 174 A CB -0.238 18.773 19.000 0.018 0.000 0.818 174 A HN 0.162 nan 8.150 nan 0.000 0.443 175 E N -0.078 120.138 120.200 0.026 0.000 2.072 175 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 175 E C 2.002 178.619 176.600 0.029 0.000 0.985 175 E CA 0.689 57.107 56.400 0.030 0.000 0.801 175 E CB -0.444 29.279 29.700 0.038 0.000 0.750 175 E HN 0.417 nan 8.360 nan 0.000 0.452 176 L N 1.435 122.674 121.223 0.026 0.000 2.083 176 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 176 L C 2.138 179.021 176.870 0.023 0.000 1.083 176 L CA 1.542 56.396 54.840 0.023 0.000 0.752 176 L CB -1.132 40.941 42.059 0.023 0.000 0.899 176 L HN 0.196 nan 8.230 nan 0.000 0.433 177 E N -0.426 119.788 120.200 0.024 0.000 2.110 177 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 177 E C 2.112 178.721 176.600 0.015 0.000 0.988 177 E CA 0.897 57.309 56.400 0.020 0.000 0.804 177 E CB 0.039 29.750 29.700 0.020 0.000 0.745 177 E HN 0.495 nan 8.360 nan 0.000 0.458 178 K N 0.728 121.138 120.400 0.017 0.000 2.002 178 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 178 K C 2.276 178.884 176.600 0.015 0.000 1.048 178 K CA 0.987 57.283 56.287 0.015 0.000 0.930 178 K CB -0.210 32.301 32.500 0.019 0.000 0.714 178 K HN 0.080 nan 8.250 nan 0.000 0.438 179 L N 1.285 122.518 121.223 0.017 0.000 2.013 179 L HA -0.169 4.170 4.340 -0.000 0.000 0.212 179 L C 1.434 178.307 176.870 0.006 0.000 1.073 179 L CA 0.761 55.609 54.840 0.014 0.000 0.753 179 L CB -0.658 41.410 42.059 0.014 0.000 0.890 179 L HN -0.018 nan 8.230 nan 0.000 0.432 185 S N 1.303 116.993 115.700 -0.017 0.000 2.617 185 S HA 0.758 5.228 4.470 -0.000 0.000 0.283 185 S C 1.131 175.745 174.600 0.024 0.000 1.189 185 S CA -0.028 58.171 58.200 -0.001 0.000 1.036 185 S CB 1.617 64.817 63.200 -0.001 0.000 1.014 185 S HN 1.221 nan 8.310 nan 0.000 0.522 186 A N 2.320 125.182 122.820 0.069 0.000 1.892 186 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 186 A C 2.300 180.013 177.584 0.214 0.000 1.188 186 A CA 1.895 54.044 52.037 0.188 0.000 0.631 186 A CB -0.950 18.191 19.000 0.234 0.000 0.822 186 A HN 0.831 nan 8.150 nan 0.000 0.447 187 R N -0.396 120.207 120.500 0.172 0.000 2.083 187 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 187 R C 2.225 178.469 176.300 -0.094 0.000 1.137 187 R CA 1.619 57.745 56.100 0.044 0.000 0.951 187 R CB -0.347 29.972 30.300 0.032 0.000 0.851 187 R HN 0.583 nan 8.270 nan 0.000 0.434 188 E N -0.293 119.857 120.200 -0.083 0.000 2.047 188 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 188 E C 1.917 178.427 176.600 -0.151 0.000 0.987 188 E CA 1.337 57.647 56.400 -0.151 0.000 0.799 188 E CB -0.274 29.366 29.700 -0.099 0.000 0.752 188 E HN 0.341 nan 8.360 nan 0.000 0.449 189 A N 0.961 123.733 122.820 -0.080 0.000 1.940 189 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 189 A C 2.601 180.125 177.584 -0.100 0.000 1.176 189 A CA 1.646 53.642 52.037 -0.069 0.000 0.631 189 A CB -0.736 18.245 19.000 -0.032 0.000 0.814 189 A HN 0.144 nan 8.150 nan 0.000 0.446 190 V N 0.183 120.012 119.914 -0.142 0.000 2.255 190 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 190 V C 2.473 178.454 176.094 -0.188 0.000 1.051 190 V CA 2.488 64.659 62.300 -0.215 0.000 1.018 190 V CB -0.746 30.838 31.823 -0.398 0.000 0.641 190 V HN 0.589 nan 8.190 nan 0.000 0.445 191 K N -0.416 119.826 120.400 -0.264 0.000 2.026 191 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 191 K C 2.309 178.818 176.600 -0.151 0.000 1.048 191 K CA 1.605 57.687 56.287 -0.340 0.000 0.929 191 K CB -0.286 31.684 32.500 -0.884 0.000 0.713 191 K HN 0.267 nan 8.250 nan 0.000 0.439 192 Q N 0.704 120.414 119.800 -0.150 0.000 2.135 192 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 192 Q C 1.898 177.932 176.000 0.056 0.000 0.981 192 Q CA 1.834 57.648 55.803 0.019 0.000 0.856 192 Q CB -0.278 28.450 28.738 -0.016 0.000 0.902 192 Q HN 0.379 nan 8.270 nan 0.000 0.425 193 A N -0.220 122.607 122.820 0.010 0.000 1.898 193 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 193 A C 2.222 179.864 177.584 0.097 0.000 1.181 193 A CA 1.644 53.701 52.037 0.034 0.000 0.620 193 A CB -0.983 18.013 19.000 -0.006 0.000 0.819 193 A HN 0.433 nan 8.150 nan 0.000 0.442 194 A N -0.187 122.698 122.820 0.108 0.000 1.933 194 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 194 A C 2.124 179.881 177.584 0.288 0.000 1.175 194 A CA 1.989 54.149 52.037 0.204 0.000 0.628 194 A CB -0.420 18.667 19.000 0.145 0.000 0.814 194 A HN 0.572 nan 8.150 nan 0.000 0.444 195 K N -0.142 120.394 120.400 0.228 0.000 2.001 195 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 195 K C 1.835 178.558 176.600 0.205 0.000 1.048 195 K CA 1.575 57.985 56.287 0.205 0.000 0.932 195 K CB -0.341 32.295 32.500 0.226 0.000 0.715 195 K HN 0.467 nan 8.250 nan 0.000 0.437 196 I N 1.275 121.939 120.570 0.156 0.000 2.248 196 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 196 I C 2.312 178.497 176.117 0.112 0.000 1.107 196 I CA 1.248 62.616 61.300 0.113 0.000 1.373 196 I CB -0.250 37.795 38.000 0.076 0.000 1.055 196 I HN 0.262 nan 8.210 nan 0.000 0.418 197 I N -0.575 120.081 120.570 0.143 0.000 2.315 197 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 197 I C 2.491 178.621 176.117 0.022 0.000 1.117 197 I CA 1.544 62.887 61.300 0.072 0.000 1.404 197 I CB -0.365 37.695 38.000 0.099 0.000 1.071 197 I HN 0.152 nan 8.210 nan 0.000 0.419 198 Y N 0.755 121.098 120.300 0.070 0.000 2.181 198 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 198 Y C 1.433 177.373 175.900 0.067 0.000 1.146 198 Y CA 0.749 58.922 58.100 0.121 0.000 1.164 198 Y CB -0.461 38.113 38.460 0.191 0.000 0.982 198 Y HN 0.017 nan 8.280 nan 0.000 0.515 202 H N 0.664 119.592 119.070 -0.237 0.000 2.547 202 H HA 0.195 4.751 4.556 -0.000 0.000 0.272 202 H C 1.437 176.651 175.328 -0.191 0.000 0.989 202 H CA 1.780 57.606 56.048 -0.370 0.000 1.214 202 H CB 0.218 29.525 29.762 -0.758 0.000 1.389 202 H HN 0.397 nan 8.280 nan 0.000 0.577 203 E N 0.279 120.361 120.200 -0.196 0.000 2.333 203 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 203 E C 0.528 177.016 176.600 -0.187 0.000 1.007 203 E CA 1.011 57.302 56.400 -0.181 0.000 0.845 203 E CB -0.097 29.564 29.700 -0.065 0.000 0.766 203 E HN 0.613 nan 8.360 nan 0.000 0.507 204 D N -1.013 119.284 120.400 -0.173 0.000 2.352 204 D HA 0.106 4.746 4.640 -0.000 0.000 0.236 204 D C 0.079 176.286 176.300 -0.154 0.000 1.148 204 D CA 0.205 54.131 54.000 -0.124 0.000 0.844 204 D CB -0.013 40.740 40.800 -0.077 0.000 0.933 204 D HN 0.107 nan 8.370 nan 0.000 0.507 205 N N 0.131 118.666 118.700 -0.274 0.000 2.170 205 N HA -0.067 4.673 4.740 -0.000 0.000 0.230 205 N C -0.847 174.393 175.510 -0.450 0.000 1.402 205 N CA -0.234 52.657 53.050 -0.264 0.000 0.830 205 N CB 0.316 38.696 38.487 -0.178 0.000 1.259 205 N HN -0.043 nan 8.380 nan 0.000 0.532 206 K N 0.995 121.108 120.400 -0.478 0.000 2.161 206 K HA -0.026 4.294 4.320 -0.000 0.000 0.260 206 K C -0.913 175.619 176.600 -0.113 0.000 1.158 206 K CA 0.400 56.453 56.287 -0.390 0.000 1.172 206 K CB 0.042 32.425 32.500 -0.195 0.000 0.917 206 K HN 0.054 nan 8.250 nan 0.000 0.410 207 D N 3.166 123.678 120.400 0.186 0.000 2.272 207 D HA 0.533 5.173 4.640 -0.000 0.000 0.247 207 D C -0.797 175.605 176.300 0.170 0.000 0.990 207 D CA -0.771 53.336 54.000 0.177 0.000 0.931 207 D CB 0.898 41.733 40.800 0.058 0.000 1.195 207 D HN 0.454 nan 8.370 nan 0.000 0.477 208 F N -0.741 119.084 119.950 -0.208 0.000 2.650 208 F HA 0.637 5.164 4.527 -0.000 0.000 0.320 208 F C -0.924 174.746 175.800 -0.216 0.000 1.091 208 F CA -1.011 56.838 58.000 -0.252 0.000 0.962 208 F CB 1.447 40.162 39.000 -0.475 0.000 1.363 208 F HN 0.186 nan 8.300 nan 0.000 0.482 209 E N 2.006 122.103 120.200 -0.171 0.000 2.210 209 E HA 0.475 4.825 4.350 -0.000 0.000 0.266 209 E C -1.994 174.582 176.600 -0.041 0.000 0.883 209 E CA -1.107 55.160 56.400 -0.221 0.000 0.761 209 E CB 2.191 31.841 29.700 -0.084 0.000 1.156 209 E HN 0.786 nan 8.360 nan 0.000 0.412 210 L N 3.492 124.665 121.223 -0.084 0.000 2.350 210 L HA 0.423 4.763 4.340 -0.000 0.000 0.275 210 L C -0.774 176.148 176.870 0.085 0.000 1.099 210 L CA 0.222 55.118 54.840 0.093 0.000 0.808 210 L CB 1.276 43.427 42.059 0.153 0.000 1.149 210 L HN 0.659 nan 8.230 nan 0.000 0.442 211 E N 4.677 124.946 120.200 0.116 0.000 2.263 211 E HA 0.569 4.919 4.350 -0.000 0.000 0.268 211 E C -1.619 175.059 176.600 0.129 0.000 0.884 211 E CA -0.470 56.005 56.400 0.125 0.000 0.766 211 E CB 1.433 31.214 29.700 0.137 0.000 1.196 211 E HN 0.623 nan 8.360 nan 0.000 0.416 212 I N 2.103 122.744 120.570 0.118 0.000 2.828 212 I HA 0.473 4.643 4.170 -0.000 0.000 0.302 212 I C -0.498 175.644 176.117 0.042 0.000 1.101 212 I CA -0.802 60.536 61.300 0.064 0.000 1.031 212 I CB 2.234 40.212 38.000 -0.036 0.000 1.231 212 I HN 0.527 nan 8.210 nan 0.000 0.427 213 S N 3.102 118.819 115.700 0.028 0.000 2.579 213 S HA 0.824 5.294 4.470 -0.000 0.000 0.272 213 S C -1.915 172.799 174.600 0.189 0.000 1.141 213 S CA -0.669 57.501 58.200 -0.051 0.000 0.843 213 S CB 2.605 65.635 63.200 -0.283 0.000 1.122 213 S HN 0.786 nan 8.310 nan 0.000 0.468 214 W N -0.571 120.624 121.300 -0.174 0.000 3.074 214 W HA 0.783 5.443 4.660 -0.000 0.000 0.332 214 W C -1.947 174.529 176.519 -0.072 0.000 1.253 214 W CA -2.194 55.105 57.345 -0.077 0.000 1.180 214 W CB 0.632 30.037 29.460 -0.092 0.000 1.445 214 W HN 1.093 nan 8.180 nan 0.000 0.573 215 C N 3.021 122.356 119.300 0.058 0.000 2.571 215 C HA 0.720 5.180 4.460 -0.000 0.000 0.343 215 C C -0.882 174.023 174.990 -0.143 0.000 1.082 215 C CA 0.017 58.992 59.018 -0.073 0.000 1.339 215 C CB 0.117 27.938 27.740 0.135 0.000 1.893 215 C HN 0.725 nan 8.230 nan 0.000 0.445 216 S N 4.075 119.584 115.700 -0.319 0.000 2.538 216 S HA 0.502 4.972 4.470 -0.000 0.000 0.288 216 S C 0.473 174.945 174.600 -0.214 0.000 1.108 216 S CA -0.616 57.428 58.200 -0.259 0.000 0.971 216 S CB 1.412 64.395 63.200 -0.362 0.000 1.041 216 S HN 0.896 nan 8.310 nan 0.000 0.483 217 L N 4.926 126.074 121.223 -0.125 0.000 2.079 217 L HA 0.066 4.406 4.340 -0.000 0.000 0.210 217 L C 1.893 178.698 176.870 -0.109 0.000 1.081 217 L CA 2.572 57.357 54.840 -0.092 0.000 0.752 217 L CB -0.715 41.312 42.059 -0.055 0.000 0.896 217 L HN 0.821 nan 8.230 nan 0.000 0.433 218 S N -1.616 114.009 115.700 -0.125 0.000 2.667 218 S HA 0.404 4.874 4.470 -0.000 0.000 0.251 218 S C 1.038 175.542 174.600 -0.159 0.000 1.075 218 S CA -0.057 58.076 58.200 -0.112 0.000 1.130 218 S CB -0.394 62.759 63.200 -0.078 0.000 0.795 218 S HN 0.430 nan 8.310 nan 0.000 0.462 219 G N 0.676 109.422 108.800 -0.090 0.000 4.008 219 G HA2 0.404 4.364 3.960 -0.000 0.000 0.278 219 G HA3 0.404 4.364 3.960 -0.000 0.000 0.278 219 G C -0.167 174.740 174.900 0.011 0.000 1.021 219 G CA -0.370 44.710 45.100 -0.033 0.000 0.833 219 G HN 0.471 nan 8.290 nan 0.000 0.454 220 L N 0.873 122.082 121.223 -0.023 0.000 2.331 220 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 220 L C -0.019 176.865 176.870 0.023 0.000 1.022 220 L CA -1.312 53.547 54.840 0.032 0.000 0.812 220 L CB 1.846 43.915 42.059 0.017 0.000 1.257 220 L HN 0.135 nan 8.230 nan 0.000 0.435 221 H N 4.011 123.082 119.070 0.003 0.000 2.767 221 H HA 0.314 4.870 4.556 -0.000 0.000 0.316 221 H C -1.249 174.082 175.328 0.005 0.000 1.059 221 H CA 0.189 56.231 56.048 -0.009 0.000 1.461 221 H CB 0.728 30.468 29.762 -0.036 0.000 1.475 221 H HN 0.565 nan 8.280 nan 0.000 0.531 222 K N 4.407 124.502 120.400 -0.508 0.000 2.508 222 K HA 0.249 4.569 4.320 -0.000 0.000 0.260 222 K C -1.116 175.351 176.600 -0.222 0.000 0.949 222 K CA -0.810 55.358 56.287 -0.198 0.000 0.834 222 K CB 1.867 34.390 32.500 0.038 0.000 1.365 222 K HN 0.227 nan 8.250 nan 0.000 0.437 223 F N 0.846 120.799 119.950 0.005 0.000 2.375 223 F HA 0.198 4.725 4.527 -0.000 0.000 0.333 223 F C 0.488 176.319 175.800 0.052 0.000 1.104 223 F CA -0.702 57.321 58.000 0.037 0.000 1.149 223 F CB 1.041 40.068 39.000 0.045 0.000 1.190 223 F HN 0.025 nan 8.300 nan 0.000 0.533 224 V N 4.065 124.038 119.914 0.099 0.000 2.427 224 V HA 0.262 4.382 4.120 -0.000 0.000 0.268 224 V C -0.108 176.002 176.094 0.026 0.000 1.046 224 V CA -0.420 61.831 62.300 -0.081 0.000 0.970 224 V CB 0.331 31.964 31.823 -0.317 0.000 1.001 224 V HN 0.701 nan 8.190 nan 0.000 0.476 225 K N 2.740 123.159 120.400 0.033 0.000 2.372 225 K HA 0.815 5.135 4.320 -0.000 0.000 0.251 225 K C 0.968 177.572 176.600 0.007 0.000 1.055 225 K CA -0.243 56.063 56.287 0.032 0.000 0.879 225 K CB 1.434 33.966 32.500 0.054 0.000 1.384 225 K HN 0.705 nan 8.250 nan 0.000 0.465 226 G N 1.283 110.086 108.800 0.005 0.000 2.684 226 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.332 226 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.332 226 G C 0.514 175.408 174.900 -0.010 0.000 1.306 226 G CA 1.098 46.198 45.100 -0.000 0.000 1.002 226 G HN 0.741 nan 8.290 nan 0.000 0.545 227 D N -0.183 120.213 120.400 -0.007 0.000 2.116 227 D HA -0.068 4.572 4.640 -0.000 0.000 0.193 227 D C 2.512 178.793 176.300 -0.031 0.000 0.998 227 D CA 1.516 55.508 54.000 -0.013 0.000 0.836 227 D CB -0.358 40.440 40.800 -0.004 0.000 0.951 227 D HN 0.283 nan 8.370 nan 0.000 0.449 228 L N 0.319 121.516 121.223 -0.044 0.000 2.131 228 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 228 L C 2.001 178.800 176.870 -0.119 0.000 1.092 228 L CA 1.113 55.895 54.840 -0.097 0.000 0.759 228 L CB -0.478 41.500 42.059 -0.136 0.000 0.903 228 L HN 0.021 nan 8.230 nan 0.000 0.435 229 L N -0.959 120.214 121.223 -0.084 0.000 2.023 229 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 229 L C 2.517 179.364 176.870 -0.038 0.000 1.073 229 L CA 1.788 56.589 54.840 -0.065 0.000 0.745 229 L CB -0.827 41.212 42.059 -0.033 0.000 0.900 229 L HN 0.357 nan 8.230 nan 0.000 0.435 230 Q N 0.150 119.933 119.800 -0.029 0.000 2.096 230 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 230 Q C 2.233 178.222 176.000 -0.019 0.000 0.982 230 Q CA 2.248 58.039 55.803 -0.019 0.000 0.850 230 Q CB -0.379 28.349 28.738 -0.016 0.000 0.901 230 Q HN 0.673 nan 8.270 nan 0.000 0.422 231 E N -1.146 119.039 120.200 -0.026 0.000 2.160 231 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 231 E C 1.544 178.141 176.600 -0.005 0.000 0.991 231 E CA 1.146 57.536 56.400 -0.018 0.000 0.810 231 E CB -0.188 29.490 29.700 -0.037 0.000 0.742 231 E HN 0.443 nan 8.360 nan 0.000 0.466 232 A N 0.771 123.571 122.820 -0.034 0.000 1.930 232 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 232 A C 2.128 179.728 177.584 0.028 0.000 1.176 232 A CA 0.652 52.677 52.037 -0.019 0.000 0.632 232 A CB -0.345 18.609 19.000 -0.077 0.000 0.819 232 A HN 0.306 nan 8.150 nan 0.000 0.445 233 I N 0.167 120.736 120.570 -0.002 0.000 2.226 233 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 233 I C 1.767 177.805 176.117 -0.132 0.000 1.100 233 I CA 1.446 62.720 61.300 -0.044 0.000 1.374 233 I CB -0.413 37.591 38.000 0.007 0.000 1.057 233 I HN 0.284 nan 8.210 nan 0.000 0.413 234 D N 0.699 121.068 120.400 -0.053 0.000 2.097 234 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 234 D C 1.959 178.223 176.300 -0.060 0.000 0.989 234 D CA 1.260 55.226 54.000 -0.058 0.000 0.827 234 D CB -0.524 40.268 40.800 -0.014 0.000 0.966 234 D HN 0.256 nan 8.370 nan 0.000 0.456 235 F N 1.735 121.607 119.950 -0.130 0.000 2.154 235 F HA -0.248 4.279 4.527 -0.000 0.000 0.301 235 F C 2.134 177.841 175.800 -0.155 0.000 1.087 235 F CA 1.695 59.626 58.000 -0.115 0.000 1.274 235 F CB -0.031 38.914 39.000 -0.092 0.000 1.009 235 F HN -0.062 nan 8.300 nan 0.000 0.485 236 A N -0.324 122.397 122.820 -0.164 0.000 1.855 236 A HA -0.124 4.196 4.320 -0.000 0.000 0.213 236 A C 2.132 179.427 177.584 -0.481 0.000 1.195 236 A CA 1.095 52.910 52.037 -0.370 0.000 0.610 236 A CB -0.849 17.819 19.000 -0.554 0.000 0.837 236 A HN 0.403 nan 8.150 nan 0.000 0.444 237 Q N -0.111 119.368 119.800 -0.534 0.000 2.197 237 Q HA -0.234 4.106 4.340 -0.000 0.000 0.207 237 Q C 2.009 177.893 176.000 -0.193 0.000 0.984 237 Q CA 2.023 57.637 55.803 -0.316 0.000 0.869 237 Q CB -0.271 28.346 28.738 -0.201 0.000 0.906 237 Q HN 0.793 nan 8.270 nan 0.000 0.426 238 K N 0.685 120.948 120.400 -0.228 0.000 2.031 238 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 238 K C 1.201 177.672 176.600 -0.216 0.000 1.049 238 K CA 1.020 57.187 56.287 -0.201 0.000 0.939 238 K CB 0.147 32.513 32.500 -0.223 0.000 0.717 238 K HN 0.120 nan 8.250 nan 0.000 0.438 239 E N 0.323 120.338 120.200 -0.308 0.000 2.476 239 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 239 E C 0.997 177.515 176.600 -0.136 0.000 1.064 239 E CA -0.083 56.165 56.400 -0.253 0.000 0.866 239 E CB 0.266 29.742 29.700 -0.373 0.000 0.952 239 E HN 0.251 nan 8.360 nan 0.000 0.492 240 I N 0.749 121.258 120.570 -0.101 0.000 3.728 240 I HA 0.022 4.192 4.170 -0.000 0.000 0.307 240 I C -0.076 176.039 176.117 -0.003 0.000 1.276 240 I CA 0.310 61.604 61.300 -0.010 0.000 1.285 240 I CB 0.083 38.120 38.000 0.062 0.000 1.038 240 I HN -0.079 nan 8.210 nan 0.000 0.445 241 N N 0.000 118.678 118.700 -0.036 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 241 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667