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_T 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 0.000 174.989 174.900 0.148 0.000 0.946 5 G CA 0.000 45.163 45.100 0.105 0.000 0.502 6 T N -4.186 110.358 114.554 -0.016 0.000 2.696 6 T HA 0.652 5.002 4.350 -0.000 0.000 0.291 6 T C 0.955 175.518 174.700 -0.228 0.000 1.095 6 T CA 0.556 62.641 62.100 -0.025 0.000 1.026 6 T CB 1.406 70.270 68.868 -0.007 0.000 1.390 6 T HN 2.592 nan 8.240 nan 0.000 0.513 7 G N -0.631 108.084 108.800 -0.141 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 0.494 175.296 174.900 -0.164 0.000 0.982 7 G CA 0.407 45.411 45.100 -0.161 0.000 0.641 7 G HN 0.785 nan 8.290 nan 0.000 0.527 8 Y N 1.681 121.954 120.300 -0.045 0.000 2.483 8 Y HA 0.005 4.555 4.550 -0.000 0.000 0.291 8 Y C 2.410 178.303 175.900 -0.011 0.000 1.143 8 Y CA 1.608 59.707 58.100 -0.001 0.000 1.289 8 Y CB 0.094 38.589 38.460 0.058 0.000 0.983 8 Y HN 0.511 nan 8.280 nan 0.000 0.556 9 D N -0.775 119.641 120.400 0.027 0.000 2.339 9 D HA -0.019 4.621 4.640 -0.000 0.000 0.217 9 D C 1.225 177.535 176.300 0.016 0.000 1.050 9 D CA 0.360 54.341 54.000 -0.032 0.000 0.856 9 D CB -0.471 40.226 40.800 -0.170 0.000 0.922 9 D HN 0.365 nan 8.370 nan 0.000 0.518 10 L N -0.602 120.628 121.223 0.013 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 0.155 55.005 54.840 0.018 0.000 0.844 10 L CB 0.148 42.203 42.059 -0.008 0.000 0.970 10 L HN -0.085 nan 8.230 nan 0.000 0.457 11 S N -0.570 115.131 115.700 0.000 0.000 2.532 11 S HA 0.225 4.695 4.470 -0.000 0.000 0.299 11 S C 0.675 175.263 174.600 -0.021 0.000 1.105 11 S CA -0.725 57.470 58.200 -0.008 0.000 1.018 11 S CB 1.322 64.515 63.200 -0.011 0.000 1.021 11 S HN 0.106 nan 8.310 nan 0.000 0.483 12 N N 3.058 121.740 118.700 -0.030 0.000 2.037 12 N HA -0.158 4.582 4.740 -0.000 0.000 0.196 12 N C 1.483 176.932 175.510 -0.101 0.000 1.034 12 N CA 2.532 55.549 53.050 -0.055 0.000 0.861 12 N CB -0.389 38.072 38.487 -0.042 0.000 1.039 12 N HN 0.648 nan 8.380 nan 0.000 0.427 13 S N -0.633 115.000 115.700 -0.111 0.000 2.671 13 S HA 0.205 4.675 4.470 -0.000 0.000 0.220 13 S C 0.410 174.857 174.600 -0.255 0.000 0.951 13 S CA -0.614 57.463 58.200 -0.206 0.000 0.932 13 S CB -0.331 62.747 63.200 -0.204 0.000 0.777 13 S HN 0.031 nan 8.310 nan 0.000 0.508 14 V N 2.669 122.500 119.914 -0.138 0.000 2.555 14 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 14 V C -0.115 175.949 176.094 -0.050 0.000 1.044 14 V CA -0.473 61.802 62.300 -0.043 0.000 1.026 14 V CB -0.252 31.623 31.823 0.088 0.000 0.981 14 V HN 0.388 nan 8.190 nan 0.000 0.480 15 F N 3.319 123.314 119.950 0.075 0.000 2.410 15 F HA 0.386 4.913 4.527 -0.000 0.000 0.348 15 F C 1.042 176.863 175.800 0.035 0.000 1.106 15 F CA -0.092 57.926 58.000 0.029 0.000 1.163 15 F CB 1.372 40.370 39.000 -0.003 0.000 1.129 15 F HN 0.623 nan 8.300 nan 0.000 0.516 16 S N 3.215 119.021 115.700 0.177 0.000 2.645 16 S HA 0.355 4.825 4.470 -0.000 0.000 0.266 16 S C -2.080 172.375 174.600 -0.243 0.000 1.258 16 S CA -1.279 56.843 58.200 -0.131 0.000 0.990 16 S CB 1.097 64.412 63.200 0.191 0.000 0.967 16 S HN 0.387 nan 8.310 nan 0.000 0.556 17 P HA 0.117 nan 4.420 nan 0.000 0.238 17 P C 0.151 177.375 177.300 -0.126 0.000 1.175 17 P CA 0.960 63.903 63.100 -0.262 0.000 0.757 17 P CB -0.615 30.928 31.700 -0.263 0.000 0.839 18 G N -1.436 107.352 108.800 -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 -0.025 0.000 0.957 18 G HN 0.124 nan 8.290 nan 0.000 0.504 19 G N 1.806 110.573 108.800 -0.054 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 1.118 176.091 174.900 0.120 0.000 0.989 19 G CA 1.885 46.970 45.100 -0.024 0.000 0.646 19 G HN 1.438 nan 8.290 nan 0.000 0.570 20 K N -3.310 117.140 120.400 0.084 0.000 7.999 20 K HA -0.238 4.082 4.320 -0.000 0.000 0.193 20 K C 0.925 177.676 176.600 0.252 0.000 1.577 20 K CA 0.697 57.065 56.287 0.135 0.000 0.930 20 K CB -1.556 31.015 32.500 0.120 0.000 0.385 20 K HN 0.502 nan 8.250 nan 0.000 0.442 21 N N 0.332 118.935 118.700 -0.162 0.000 2.456 21 N HA -0.264 4.476 4.740 -0.000 0.000 0.236 21 N C 0.838 176.305 175.510 -0.072 0.000 1.299 21 N CA 1.630 54.624 53.050 -0.095 0.000 0.822 21 N CB -0.561 37.886 38.487 -0.066 0.000 1.240 21 N HN 0.334 nan 8.380 nan 0.000 0.595 22 F N 0.202 120.025 119.950 -0.212 0.000 2.147 22 F HA -0.262 4.265 4.527 -0.000 0.000 0.301 22 F C 2.489 177.864 175.800 -0.708 0.000 1.084 22 F CA 1.424 59.162 58.000 -0.436 0.000 1.268 22 F CB -0.177 38.550 39.000 -0.455 0.000 1.009 22 F HN 0.231 nan 8.300 nan 0.000 0.486 23 Q N -0.159 119.465 119.800 -0.293 0.000 2.170 23 Q HA -0.133 4.207 4.340 -0.000 0.000 0.203 23 Q C 2.604 178.544 176.000 -0.101 0.000 0.976 23 Q CA 1.226 56.897 55.803 -0.221 0.000 0.858 23 Q CB -0.743 27.940 28.738 -0.092 0.000 0.907 23 Q HN 0.322 nan 8.270 nan 0.000 0.433 24 V N 1.000 120.854 119.914 -0.100 0.000 2.427 24 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 24 V C 2.019 178.112 176.094 -0.000 0.000 1.051 24 V CA 1.582 63.858 62.300 -0.038 0.000 1.048 24 V CB -0.360 31.429 31.823 -0.057 0.000 0.666 24 V HN 0.366 nan 8.190 nan 0.000 0.456 25 E N -0.864 119.310 120.200 -0.044 0.000 2.150 25 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 25 E C 2.136 178.890 176.600 0.258 0.000 0.985 25 E CA 1.158 57.591 56.400 0.055 0.000 0.814 25 E CB -0.086 29.607 29.700 -0.012 0.000 0.752 25 E HN 0.631 nan 8.360 nan 0.000 0.466 26 Y N 0.089 120.440 120.300 0.086 0.000 2.314 26 Y HA 0.029 4.579 4.550 -0.000 0.000 0.293 26 Y C 2.276 178.208 175.900 0.053 0.000 1.129 26 Y CA 0.401 58.548 58.100 0.078 0.000 1.201 26 Y CB -0.948 37.561 38.460 0.082 0.000 0.999 26 Y HN 0.021 nan 8.280 nan 0.000 0.541 27 A N -0.209 122.731 122.820 0.201 0.000 1.902 27 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 27 A C 2.509 180.161 177.584 0.114 0.000 1.181 27 A CA 1.738 53.849 52.037 0.124 0.000 0.623 27 A CB -1.104 17.947 19.000 0.086 0.000 0.818 27 A HN 0.208 nan 8.150 nan 0.000 0.443 28 V N 0.479 120.463 119.914 0.118 0.000 2.392 28 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 28 V C 2.511 178.664 176.094 0.098 0.000 1.059 28 V CA 2.144 64.505 62.300 0.102 0.000 1.051 28 V CB -0.566 31.315 31.823 0.096 0.000 0.658 28 V HN 0.431 nan 8.190 nan 0.000 0.455 29 K N 0.330 120.797 120.400 0.113 0.000 2.097 29 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 29 K C 2.258 178.896 176.600 0.063 0.000 1.049 29 K CA 1.540 57.876 56.287 0.081 0.000 0.933 29 K CB -0.739 31.801 32.500 0.066 0.000 0.717 29 K HN 0.496 nan 8.250 nan 0.000 0.442 30 A N 0.907 123.769 122.820 0.071 0.000 1.969 30 A HA -0.091 4.229 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 1.286 53.358 52.037 0.059 0.000 0.635 30 A CB -0.418 18.617 19.000 0.059 0.000 0.810 30 A HN 0.061 nan 8.150 nan 0.000 0.445 31 V N 0.168 120.127 119.914 0.075 0.000 2.323 31 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 31 V C 2.251 178.387 176.094 0.070 0.000 1.041 31 V CA 2.052 64.401 62.300 0.081 0.000 1.025 31 V CB -0.835 31.041 31.823 0.089 0.000 0.656 31 V HN 0.641 nan 8.190 nan 0.000 0.451 32 E N 0.400 120.637 120.200 0.062 0.000 2.265 32 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 32 E C 1.869 178.494 176.600 0.040 0.000 0.996 32 E CA 0.878 57.309 56.400 0.050 0.000 0.832 32 E CB -0.256 29.473 29.700 0.048 0.000 0.756 32 E HN 0.584 nan 8.360 nan 0.000 0.491 33 N N 0.997 119.721 118.700 0.041 0.000 2.461 33 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 33 N C 0.483 176.016 175.510 0.038 0.000 1.134 33 N CA 0.126 53.196 53.050 0.033 0.000 0.878 33 N CB 0.344 38.849 38.487 0.030 0.000 0.972 33 N HN 0.021 nan 8.380 nan 0.000 0.456 34 G N -0.445 108.385 108.800 0.050 0.000 2.522 34 G HA2 0.232 4.192 3.960 -0.000 0.000 0.304 34 G HA3 0.232 4.192 3.960 -0.000 0.000 0.304 34 G C -0.338 174.591 174.900 0.049 0.000 1.210 34 G CA -0.271 44.864 45.100 0.059 0.000 0.960 34 G HN 0.047 nan 8.290 nan 0.000 0.497 35 T N -0.374 114.212 114.554 0.054 0.000 2.855 35 T HA 0.283 4.633 4.350 -0.000 0.000 0.322 35 T C 0.853 175.573 174.700 0.033 0.000 1.088 35 T CA 0.552 62.675 62.100 0.039 0.000 1.104 35 T CB 0.651 69.546 68.868 0.046 0.000 0.996 35 T HN 0.593 nan 8.240 nan 0.000 0.549 36 T N 1.507 116.067 114.554 0.010 0.000 2.889 36 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 36 T C -0.406 174.304 174.700 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 0.714 nan 8.240 nan 0.000 0.506 37 S N 4.297 120.017 115.700 0.033 0.000 2.556 37 S HA 0.798 5.268 4.470 -0.000 0.000 0.271 37 S C -0.759 173.873 174.600 0.053 0.000 1.135 37 S CA -0.939 57.289 58.200 0.046 0.000 0.858 37 S CB 1.155 64.384 63.200 0.048 0.000 1.114 37 S HN 1.022 nan 8.310 nan 0.000 0.468 38 I N -1.953 118.661 120.570 0.073 0.000 3.279 38 I HA 1.009 5.179 4.170 -0.000 0.000 0.315 38 I C -0.345 175.827 176.117 0.091 0.000 1.187 38 I CA -1.256 60.079 61.300 0.058 0.000 0.953 38 I CB 1.779 39.797 38.000 0.031 0.000 1.279 38 I HN 0.964 nan 8.210 nan 0.000 0.465 39 G N 2.063 110.874 108.800 0.019 0.000 2.731 39 G HA2 0.727 4.687 3.960 -0.000 0.000 0.298 39 G HA3 0.727 4.687 3.960 -0.000 0.000 0.298 39 G C -1.608 173.216 174.900 -0.126 0.000 1.424 39 G CA -0.585 44.469 45.100 -0.076 0.000 1.029 39 G HN 0.606 nan 8.290 nan 0.000 0.518 40 I N 1.271 121.720 120.570 -0.200 0.000 2.466 40 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 40 I C -0.042 175.978 176.117 -0.162 0.000 1.026 40 I CA -0.819 60.401 61.300 -0.133 0.000 1.078 40 I CB 2.512 40.458 38.000 -0.091 0.000 1.249 40 I HN 0.322 nan 8.210 nan 0.000 0.429 41 K N 6.355 126.688 120.400 -0.111 0.000 2.227 41 K HA 0.505 4.825 4.320 -0.000 0.000 0.280 41 K C -0.353 176.200 176.600 -0.077 0.000 1.041 41 K CA -0.483 55.741 56.287 -0.105 0.000 0.905 41 K CB 0.947 33.394 32.500 -0.087 0.000 1.068 41 K HN 0.875 nan 8.250 nan 0.000 0.470 42 C N 1.625 120.883 119.300 -0.070 0.000 2.547 42 C HA 0.361 4.821 4.460 -0.000 0.000 0.411 42 C C 1.607 176.568 174.990 -0.049 0.000 1.424 42 C CA -0.619 58.371 59.018 -0.047 0.000 1.848 42 C CB 0.170 27.896 27.740 -0.024 0.000 2.062 42 C HN 1.044 nan 8.230 nan 0.000 0.504 43 N N 0.445 119.121 118.700 -0.039 0.000 2.519 43 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 43 N C 0.239 175.721 175.510 -0.046 0.000 1.062 43 N CA 1.432 54.458 53.050 -0.041 0.000 0.910 43 N CB -0.306 38.162 38.487 -0.031 0.000 0.958 43 N HN 0.917 nan 8.380 nan 0.000 0.445 44 D N -1.846 118.526 120.400 -0.047 0.000 2.755 44 D HA 0.213 4.853 4.640 -0.000 0.000 0.293 44 D C 0.199 176.467 176.300 -0.055 0.000 1.642 44 D CA -0.278 53.691 54.000 -0.051 0.000 0.825 44 D CB 0.184 40.955 40.800 -0.049 0.000 1.303 44 D HN 0.267 nan 8.370 nan 0.000 0.434 45 G N -0.593 108.175 108.800 -0.053 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 -1.614 173.250 174.900 -0.059 0.000 1.240 45 G CA -0.020 45.052 45.100 -0.046 0.000 0.872 45 G HN 0.748 nan 8.290 nan 0.000 0.480 46 V N -2.915 116.956 119.914 -0.073 0.000 3.087 46 V HA 0.897 5.017 4.120 -0.000 0.000 0.306 46 V C -0.891 175.031 176.094 -0.285 0.000 1.187 46 V CA -1.013 61.155 62.300 -0.221 0.000 0.999 46 V CB 1.355 32.989 31.823 -0.315 0.000 1.049 46 V HN 1.023 nan 8.190 nan 0.000 0.431 47 V N 2.424 122.072 119.914 -0.443 0.000 2.656 47 V HA 0.710 4.830 4.120 -0.000 0.000 0.307 47 V C -1.030 174.729 176.094 -0.558 0.000 1.051 47 V CA -0.292 61.820 62.300 -0.313 0.000 0.893 47 V CB 1.799 33.557 31.823 -0.108 0.000 0.999 47 V HN 0.808 nan 8.190 nan 0.000 0.426 48 F N 2.094 122.078 119.950 0.057 0.000 2.532 48 F HA 0.904 5.431 4.527 -0.000 0.000 0.321 48 F C 0.305 176.119 175.800 0.023 0.000 1.089 48 F CA -0.599 57.424 58.000 0.039 0.000 0.926 48 F CB 2.247 41.277 39.000 0.050 0.000 1.168 48 F HN 0.635 nan 8.300 nan 0.000 0.459 49 A N 1.661 124.598 122.820 0.195 0.000 2.549 49 A HA 0.852 5.172 4.320 -0.000 0.000 0.297 49 A C -1.953 175.698 177.584 0.112 0.000 1.061 49 A CA -0.834 51.281 52.037 0.131 0.000 0.690 49 A CB 1.998 21.054 19.000 0.093 0.000 1.287 49 A HN 0.799 nan 8.150 nan 0.000 0.402 50 V N 0.653 120.626 119.914 0.098 0.000 3.087 50 V HA 0.606 4.726 4.120 -0.000 0.000 0.306 50 V C -0.780 175.359 176.094 0.074 0.000 1.187 50 V CA -0.535 61.806 62.300 0.068 0.000 0.999 50 V CB 1.932 33.779 31.823 0.041 0.000 1.049 50 V HN 1.060 nan 8.190 nan 0.000 0.431 51 E N 4.016 124.238 120.200 0.036 0.000 2.200 51 E HA 0.390 4.740 4.350 -0.000 0.000 0.283 51 E C -0.930 175.714 176.600 0.072 0.000 1.015 51 E CA -0.517 55.896 56.400 0.022 0.000 0.819 51 E CB 0.958 30.590 29.700 -0.114 0.000 1.081 51 E HN 0.579 nan 8.360 nan 0.000 0.397 52 K N 5.424 125.908 120.400 0.139 0.000 2.464 52 K HA 0.303 4.623 4.320 -0.000 0.000 0.252 52 K C -0.450 176.224 176.600 0.123 0.000 1.000 52 K CA -0.480 55.869 56.287 0.103 0.000 0.951 52 K CB 1.035 33.582 32.500 0.078 0.000 1.183 52 K HN 0.505 nan 8.250 nan 0.000 0.445 53 L N 4.111 125.399 121.223 0.107 0.000 2.490 53 L HA 0.115 4.455 4.340 -0.000 0.000 0.274 53 L C 0.445 177.366 176.870 0.085 0.000 1.201 53 L CA -0.017 54.894 54.840 0.119 0.000 0.869 53 L CB 0.273 42.393 42.059 0.101 0.000 1.123 53 L HN 0.456 nan 8.230 nan 0.000 0.484 54 I N 3.348 123.968 120.570 0.083 0.000 2.256 54 I HA 0.034 4.204 4.170 -0.000 0.000 0.294 54 I C 1.285 177.430 176.117 0.048 0.000 1.127 54 I CA -0.017 61.311 61.300 0.047 0.000 1.247 54 I CB 0.752 38.766 38.000 0.024 0.000 1.460 54 I HN 0.707 nan 8.210 nan 0.000 0.511 55 T N 3.194 117.773 114.554 0.042 0.000 2.788 55 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 55 T C 0.946 175.664 174.700 0.029 0.000 1.044 55 T CA 1.429 63.551 62.100 0.037 0.000 1.139 55 T CB 0.020 68.908 68.868 0.032 0.000 0.867 55 T HN 0.748 nan 8.240 nan 0.000 0.454 56 S N -1.314 114.400 115.700 0.023 0.000 2.611 56 S HA 0.390 4.860 4.470 -0.000 0.000 0.268 56 S C 0.010 174.617 174.600 0.011 0.000 1.156 56 S CA -0.953 57.257 58.200 0.017 0.000 0.817 56 S CB 1.264 64.473 63.200 0.015 0.000 1.122 56 S HN -0.193 nan 8.310 nan 0.000 0.466 57 K N 0.796 121.200 120.400 0.008 0.000 2.280 57 K HA 0.091 4.411 4.320 -0.000 0.000 0.202 57 K C 1.741 178.342 176.600 0.001 0.000 1.047 57 K CA 1.069 57.357 56.287 0.002 0.000 0.942 57 K CB -0.891 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 0.444 121.669 121.223 0.004 0.000 2.201 58 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 58 L C 0.477 177.349 176.870 0.003 0.000 1.105 58 L CA 0.048 54.891 54.840 0.004 0.000 0.775 58 L CB -0.387 41.675 42.059 0.006 0.000 0.913 58 L HN -0.008 nan 8.230 nan 0.000 0.440 59 L N 0.706 121.932 121.223 0.005 0.000 2.562 59 L HA 0.006 4.346 4.340 -0.000 0.000 0.271 59 L C 0.108 176.977 176.870 -0.002 0.000 1.167 59 L CA 0.524 55.367 54.840 0.004 0.000 0.917 59 L CB 0.392 42.456 42.059 0.008 0.000 1.187 59 L HN -0.207 nan 8.230 nan 0.000 0.482 60 V N 7.058 126.970 119.914 -0.003 0.000 2.493 60 V HA 0.068 4.188 4.120 -0.000 0.000 0.292 60 V C -1.749 174.338 176.094 -0.012 0.000 1.016 60 V CA -1.205 61.090 62.300 -0.008 0.000 1.097 60 V CB 0.076 31.894 31.823 -0.008 0.000 0.947 60 V HN 0.670 nan 8.190 nan 0.000 0.479 61 P HA 0.106 nan 4.420 nan 0.000 0.268 61 P C 0.279 177.564 177.300 -0.024 0.000 1.205 61 P CA 0.118 63.204 63.100 -0.023 0.000 0.771 61 P CB 0.326 32.009 31.700 -0.028 0.000 0.858 62 Q N 0.351 120.136 119.800 -0.025 0.000 2.362 62 Q HA -0.229 4.111 4.340 -0.000 0.000 0.220 62 Q C 0.741 176.716 176.000 -0.041 0.000 0.713 62 Q CA 1.258 57.042 55.803 -0.031 0.000 1.345 62 Q CB -1.577 27.141 28.738 -0.034 0.000 1.570 62 Q HN 0.549 nan 8.270 nan 0.000 0.701 63 K N 0.370 120.752 120.400 -0.030 0.000 2.334 63 K HA 0.157 4.477 4.320 -0.000 0.000 0.195 63 K C 0.570 177.155 176.600 -0.024 0.000 1.045 63 K CA 0.152 56.421 56.287 -0.031 0.000 1.004 63 K CB 0.394 32.882 32.500 -0.021 0.000 0.837 63 K HN 0.212 nan 8.250 nan 0.000 0.510 64 N N 2.048 120.742 118.700 -0.010 0.000 3.301 64 N HA 0.076 4.816 4.740 -0.000 0.000 0.289 64 N C -0.626 174.890 175.510 0.009 0.000 1.343 64 N CA -0.052 53.001 53.050 0.004 0.000 1.136 64 N CB 0.919 39.416 38.487 0.017 0.000 1.402 64 N HN -0.208 nan 8.380 nan 0.000 0.516 65 V N 1.542 121.450 119.914 -0.010 0.000 2.617 65 V HA -0.071 4.049 4.120 -0.000 0.000 0.304 65 V C 1.475 177.595 176.094 0.043 0.000 1.040 65 V CA 0.636 62.937 62.300 0.001 0.000 1.149 65 V CB 0.795 32.572 31.823 -0.077 0.000 0.914 65 V HN 0.386 nan 8.190 nan 0.000 0.487 66 K N 3.513 123.947 120.400 0.057 0.000 2.350 66 K HA 0.352 4.672 4.320 -0.000 0.000 0.196 66 K C 0.462 177.027 176.600 -0.059 0.000 1.084 66 K CA 0.090 56.373 56.287 -0.006 0.000 0.967 66 K CB 0.410 32.886 32.500 -0.040 0.000 0.950 66 K HN 0.515 nan 8.250 nan 0.000 0.512 67 I N 2.541 123.157 120.570 0.075 0.000 2.588 67 I HA -0.028 4.142 4.170 -0.000 0.000 0.283 67 I C -0.004 176.192 176.117 0.132 0.000 1.119 67 I CA 0.331 61.656 61.300 0.041 0.000 1.419 67 I CB 0.725 38.797 38.000 0.120 0.000 1.394 67 I HN 0.131 nan 8.210 nan 0.000 0.562 68 Q N 4.228 124.001 119.800 -0.045 0.000 2.413 68 Q HA 0.576 4.916 4.340 -0.000 0.000 0.276 68 Q C -1.151 174.712 176.000 -0.228 0.000 1.099 68 Q CA -0.764 55.033 55.803 -0.010 0.000 0.814 68 Q CB 3.394 32.149 28.738 0.028 0.000 1.379 68 Q HN 0.484 nan 8.270 nan 0.000 0.436 69 V N 1.824 121.636 119.914 -0.170 0.000 2.612 69 V HA 0.601 4.721 4.120 -0.000 0.000 0.301 69 V C -1.063 174.903 176.094 -0.213 0.000 1.046 69 V CA -0.443 61.659 62.300 -0.330 0.000 0.946 69 V CB 1.812 33.557 31.823 -0.130 0.000 1.003 69 V HN 0.557 nan 8.190 nan 0.000 0.459 70 V N 5.909 125.646 119.914 -0.296 0.000 2.588 70 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 70 V C 0.191 176.141 176.094 -0.240 0.000 1.042 70 V CA 0.310 62.439 62.300 -0.285 0.000 0.877 70 V CB 1.154 32.681 31.823 -0.493 0.000 0.996 70 V HN 1.219 nan 8.190 nan 0.000 0.425 71 D N 3.133 123.464 120.400 -0.115 0.000 3.528 71 D HA -0.276 4.364 4.640 -0.000 0.000 0.163 71 D C 1.110 177.435 176.300 0.042 0.000 1.069 71 D CA 2.231 56.231 54.000 -0.000 0.000 1.082 71 D CB -0.155 40.711 40.800 0.109 0.000 0.538 71 D HN 0.649 nan 8.370 nan 0.000 0.579 72 R N -1.656 118.934 120.500 0.150 0.000 2.487 72 R HA 0.199 4.539 4.340 -0.000 0.000 0.272 72 R C 0.579 176.992 176.300 0.189 0.000 0.928 72 R CA 0.606 56.781 56.100 0.126 0.000 1.077 72 R CB 0.431 30.778 30.300 0.078 0.000 1.265 72 R HN 0.522 nan 8.270 nan 0.000 0.537 73 H N -1.273 117.774 119.070 -0.039 0.000 2.784 73 H HA 0.359 4.915 4.556 -0.000 0.000 0.273 73 H C 0.033 175.350 175.328 -0.019 0.000 1.112 73 H CA -0.308 55.735 56.048 -0.009 0.000 1.162 73 H CB 0.332 30.082 29.762 -0.020 0.000 1.586 73 H HN -0.013 nan 8.280 nan 0.000 0.548 74 I N 1.108 121.438 120.570 -0.399 0.000 2.509 74 I HA 0.531 4.701 4.170 -0.000 0.000 0.293 74 I C 0.150 175.972 176.117 -0.492 0.000 1.020 74 I CA -1.126 59.898 61.300 -0.459 0.000 1.088 74 I CB 2.449 39.981 38.000 -0.780 0.000 1.267 74 I HN 0.216 nan 8.210 nan 0.000 0.430 75 G N 4.097 112.625 108.800 -0.452 0.000 2.452 75 G HA2 0.633 4.593 3.960 -0.000 0.000 0.324 75 G HA3 0.633 4.593 3.960 -0.000 0.000 0.324 75 G C -1.388 173.019 174.900 -0.820 0.000 1.214 75 G CA -0.295 44.266 45.100 -0.899 0.000 0.947 75 G HN 0.651 nan 8.290 nan 0.000 0.478 76 C N 0.844 119.770 119.300 -0.624 0.000 2.535 76 C HA 0.778 5.238 4.460 -0.000 0.000 0.319 76 C C -0.191 174.623 174.990 -0.293 0.000 1.171 76 C CA -0.689 58.148 59.018 -0.301 0.000 1.394 76 C CB 0.812 28.521 27.740 -0.053 0.000 1.990 76 C HN 0.651 nan 8.230 nan 0.000 0.466 77 V N 4.107 123.902 119.914 -0.198 0.000 3.007 77 V HA 0.916 5.036 4.120 -0.000 0.000 0.311 77 V C -1.756 174.263 176.094 -0.124 0.000 1.120 77 V CA -0.344 61.784 62.300 -0.287 0.000 0.980 77 V CB 2.323 34.067 31.823 -0.131 0.000 1.033 77 V HN 0.938 nan 8.190 nan 0.000 0.429 78 Y N 1.303 121.639 120.300 0.060 0.000 2.638 78 Y HA 0.864 5.414 4.550 -0.000 0.000 0.335 78 Y C -0.671 175.269 175.900 0.067 0.000 1.155 78 Y CA -1.315 56.826 58.100 0.068 0.000 1.046 78 Y CB 1.394 39.890 38.460 0.061 0.000 1.303 78 Y HN 0.406 nan 8.280 nan 0.000 0.460 79 S N 0.372 116.246 115.700 0.290 0.000 2.521 79 S HA 0.893 5.363 4.470 -0.000 0.000 0.295 79 S C 0.121 174.835 174.600 0.189 0.000 1.098 79 S CA -0.151 58.167 58.200 0.196 0.000 0.999 79 S CB 1.348 64.620 63.200 0.120 0.000 1.034 79 S HN 1.691 nan 8.310 nan 0.000 0.483 80 G N 1.467 110.363 108.800 0.160 0.000 2.250 80 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.189 80 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.189 80 G C -1.574 173.394 174.900 0.112 0.000 1.298 80 G CA -1.104 44.067 45.100 0.119 0.000 1.246 80 G HN 0.663 nan 8.290 nan 0.000 0.513 81 L N 2.549 123.820 121.223 0.080 0.000 2.433 81 L HA 0.219 4.559 4.340 -0.000 0.000 0.284 81 L C 1.964 178.870 176.870 0.061 0.000 1.120 81 L CA -0.901 53.974 54.840 0.059 0.000 0.879 81 L CB 0.446 42.520 42.059 0.025 0.000 1.232 81 L HN 0.421 nan 8.230 nan 0.000 0.454 82 I N 4.125 124.766 120.570 0.118 0.000 2.185 82 I HA -0.184 3.986 4.170 -0.000 0.000 0.246 82 I C -0.077 176.091 176.117 0.085 0.000 1.088 82 I CA 1.560 62.973 61.300 0.188 0.000 1.347 82 I CB -1.956 36.169 38.000 0.207 0.000 1.041 82 I HN 0.470 nan 8.210 nan 0.000 0.415 83 P HA -0.111 nan 4.420 nan 0.000 0.217 83 P C 1.161 178.477 177.300 0.026 0.000 1.150 83 P CA 1.349 64.476 63.100 0.045 0.000 0.832 83 P CB 0.020 31.739 31.700 0.032 0.000 0.787 84 D N -1.072 119.323 120.400 -0.007 0.000 2.178 84 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 84 D C 2.207 178.508 176.300 0.002 0.000 0.980 84 D CA 1.507 55.535 54.000 0.047 0.000 0.842 84 D CB -1.056 39.772 40.800 0.048 0.000 0.948 84 D HN 0.128 nan 8.370 nan 0.000 0.472 85 G N 0.387 108.957 108.800 -0.383 0.000 2.402 85 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 85 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 85 G C 1.723 176.275 174.900 -0.580 0.000 1.162 85 G CA 0.282 44.688 45.100 -1.157 0.000 0.777 85 G HN 0.198 nan 8.290 nan 0.000 0.539 86 R N -0.715 119.678 120.500 -0.179 0.000 2.081 86 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 86 R C 2.316 178.644 176.300 0.048 0.000 1.131 86 R CA 1.493 57.620 56.100 0.045 0.000 0.960 86 R CB -0.546 29.817 30.300 0.104 0.000 0.856 86 R HN 0.581 nan 8.270 nan 0.000 0.436 87 H N 0.556 119.636 119.070 0.016 0.000 2.319 87 H HA -0.162 4.394 4.556 -0.000 0.000 0.297 87 H C 1.899 177.275 175.328 0.080 0.000 1.097 87 H CA 1.836 57.941 56.048 0.095 0.000 1.285 87 H CB -0.099 29.775 29.762 0.186 0.000 1.368 87 H HN 0.072 nan 8.280 nan 0.000 0.495 88 L N -0.222 121.058 121.223 0.095 0.000 2.093 88 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 88 L C 2.239 178.987 176.870 -0.203 0.000 1.085 88 L CA 1.162 55.909 54.840 -0.154 0.000 0.755 88 L CB -0.472 41.369 42.059 -0.362 0.000 0.904 88 L HN 0.264 nan 8.230 nan 0.000 0.435 89 V N -0.297 119.549 119.914 -0.114 0.000 2.548 89 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 89 V C 2.151 178.192 176.094 -0.088 0.000 1.055 89 V CA 1.870 64.132 62.300 -0.063 0.000 1.065 89 V CB -0.847 30.996 31.823 0.033 0.000 0.681 89 V HN 0.540 nan 8.190 nan 0.000 0.462 90 N N 0.187 118.821 118.700 -0.111 0.000 2.069 90 N HA -0.250 4.490 4.740 -0.000 0.000 0.191 90 N C 2.038 177.435 175.510 -0.188 0.000 1.031 90 N CA 1.396 54.370 53.050 -0.127 0.000 0.852 90 N CB -0.178 38.224 38.487 -0.141 0.000 1.018 90 N HN 0.254 nan 8.380 nan 0.000 0.423 91 R N 1.045 121.361 120.500 -0.306 0.000 2.081 91 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 91 R C 2.141 178.259 176.300 -0.302 0.000 1.131 91 R CA 1.704 57.548 56.100 -0.425 0.000 0.960 91 R CB -1.024 28.794 30.300 -0.803 0.000 0.856 91 R HN 0.238 nan 8.270 nan 0.000 0.436 92 G N 0.044 108.708 108.800 -0.226 0.000 2.442 92 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 92 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 92 G C 1.435 176.392 174.900 0.096 0.000 1.141 92 G CA 0.908 45.999 45.100 -0.014 0.000 0.763 92 G HN 0.359 nan 8.290 nan 0.000 0.554 93 R N 0.303 120.792 120.500 -0.017 0.000 2.075 93 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 93 R C 2.574 178.859 176.300 -0.024 0.000 1.126 93 R CA 1.377 57.459 56.100 -0.030 0.000 0.963 93 R CB -0.262 30.011 30.300 -0.046 0.000 0.858 93 R HN 0.463 nan 8.270 nan 0.000 0.435 94 E N 0.317 120.484 120.200 -0.056 0.000 2.110 94 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 94 E C 1.843 178.430 176.600 -0.022 0.000 0.988 94 E CA 0.972 57.343 56.400 -0.050 0.000 0.804 94 E CB 0.036 29.684 29.700 -0.087 0.000 0.745 94 E HN 0.202 nan 8.360 nan 0.000 0.458 95 E N 0.821 121.003 120.200 -0.030 0.000 2.077 95 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 95 E C 1.863 178.530 176.600 0.112 0.000 0.989 95 E CA 1.321 57.731 56.400 0.017 0.000 0.800 95 E CB -0.183 29.492 29.700 -0.041 0.000 0.746 95 E HN 0.260 nan 8.360 nan 0.000 0.452 96 A N 0.439 123.326 122.820 0.112 0.000 1.898 96 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 96 A C 2.373 180.032 177.584 0.125 0.000 1.181 96 A CA 1.822 53.924 52.037 0.109 0.000 0.620 96 A CB -0.842 18.156 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 0.068 0.000 1.902 97 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 97 A C 2.498 180.113 177.584 0.052 0.000 1.181 97 A CA 2.212 54.278 52.037 0.049 0.000 0.623 97 A CB -0.960 18.049 19.000 0.014 0.000 0.818 97 A HN 0.645 nan 8.150 nan 0.000 0.443 98 S N -1.500 114.232 115.700 0.054 0.000 2.368 98 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 98 S C 1.807 176.417 174.600 0.017 0.000 1.030 98 S CA 1.668 59.879 58.200 0.019 0.000 0.999 98 S CB -0.535 62.679 63.200 0.023 0.000 0.844 98 S HN 0.564 nan 8.310 nan 0.000 0.459 99 F N 2.215 122.161 119.950 -0.007 0.000 2.146 99 F HA 0.076 4.603 4.527 0.000 0.000 0.298 99 F C 2.306 178.127 175.800 0.035 0.000 1.096 99 F CA 1.979 60.014 58.000 0.058 0.000 1.275 99 F CB -0.433 38.666 39.000 0.166 0.000 1.008 99 F HN 0.192 nan 8.300 nan 0.000 0.480 100 K N 0.615 121.183 120.400 0.281 0.000 2.057 100 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 100 K C 2.345 178.942 176.600 -0.006 0.000 1.050 100 K CA 1.499 57.885 56.287 0.165 0.000 0.935 100 K CB -0.270 32.310 32.500 0.135 0.000 0.715 100 K HN 0.247 nan 8.250 nan 0.000 0.439 101 K N 0.451 120.821 120.400 -0.050 0.000 2.063 101 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 101 K C 2.098 178.588 176.600 -0.183 0.000 1.048 101 K CA 1.313 57.544 56.287 -0.094 0.000 0.928 101 K CB -0.060 32.391 32.500 -0.083 0.000 0.713 101 K HN 0.139 nan 8.250 nan 0.000 0.442 102 L N -0.182 120.828 121.223 -0.355 0.000 2.127 102 L HA -0.013 4.327 4.340 -0.000 0.000 0.203 102 L C 1.237 177.767 176.870 -0.568 0.000 1.080 102 L CA 1.472 55.975 54.840 -0.562 0.000 0.768 102 L CB -0.141 41.367 42.059 -0.917 0.000 0.924 102 L HN 0.161 nan 8.230 nan 0.000 0.444 103 Y N -1.003 119.129 120.300 -0.280 0.000 2.458 103 Y HA 0.220 4.770 4.550 -0.000 0.000 0.256 103 Y C 1.795 177.620 175.900 -0.126 0.000 1.159 103 Y CA 0.014 57.950 58.100 -0.273 0.000 1.261 103 Y CB -0.033 38.089 38.460 -0.563 0.000 1.119 103 Y HN 0.164 nan 8.280 nan 0.000 0.524 104 K N -0.260 120.153 120.400 0.022 0.000 5.503 104 K HA -0.264 4.056 4.320 -0.000 0.000 0.447 104 K C 0.535 177.188 176.600 0.088 0.000 0.396 104 K CA 1.980 58.293 56.287 0.042 0.000 1.904 104 K CB -1.752 30.767 32.500 0.032 0.000 0.786 104 K HN 0.296 nan 8.250 nan 0.000 0.639 105 T N 2.893 117.533 114.554 0.143 0.000 2.919 105 T HA 0.363 4.713 4.350 -0.000 0.000 0.302 105 T C -2.614 172.228 174.700 0.237 0.000 1.031 105 T CA -1.484 60.712 62.100 0.160 0.000 1.127 105 T CB 0.701 69.677 68.868 0.180 0.000 0.952 105 T HN 0.244 nan 8.240 nan 0.000 0.540 106 P HA 0.169 nan 4.420 nan 0.000 0.271 106 P C 0.218 177.523 177.300 0.009 0.000 1.216 106 P CA -0.398 62.687 63.100 -0.024 0.000 0.776 106 P CB 0.361 31.842 31.700 -0.366 0.000 0.881 107 I N 4.586 125.137 120.570 -0.033 0.000 2.741 107 I HA -0.008 4.162 4.170 -0.000 0.000 0.288 107 I C -2.037 173.975 176.117 -0.174 0.000 1.192 107 I CA -1.686 59.330 61.300 -0.474 0.000 1.426 107 I CB 0.326 38.003 38.000 -0.537 0.000 1.367 107 I HN 0.219 nan 8.210 nan 0.000 0.563 108 P HA 0.006 nan 4.420 nan 0.000 0.268 108 P C 0.675 177.908 177.300 -0.111 0.000 1.205 108 P CA -0.338 62.694 63.100 -0.113 0.000 0.771 108 P CB 0.500 32.133 31.700 -0.112 0.000 0.858 109 I N 4.795 125.306 120.570 -0.099 0.000 2.163 109 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 109 I C -0.758 175.312 176.117 -0.079 0.000 1.085 109 I CA 1.631 62.914 61.300 -0.028 0.000 1.347 109 I CB -3.026 34.991 38.000 0.028 0.000 1.044 109 I HN 0.395 nan 8.210 nan 0.000 0.408 110 P HA -0.095 nan 4.420 nan 0.000 0.215 110 P C 1.773 178.977 177.300 -0.161 0.000 1.153 110 P CA 2.081 65.110 63.100 -0.118 0.000 0.853 110 P CB 0.003 31.710 31.700 0.011 0.000 0.788 111 A N -1.027 121.718 122.820 -0.125 0.000 1.902 111 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 111 A C 2.118 179.608 177.584 -0.158 0.000 1.181 111 A CA 1.442 53.404 52.037 -0.125 0.000 0.623 111 A CB -1.870 17.011 19.000 -0.198 0.000 0.818 111 A HN 0.155 nan 8.150 nan 0.000 0.443 112 F N 1.083 120.848 119.950 -0.309 0.000 2.171 112 F HA -0.035 4.492 4.527 -0.000 0.000 0.300 112 F C 2.456 178.023 175.800 -0.388 0.000 1.090 112 F CA 0.911 58.719 58.000 -0.319 0.000 1.293 112 F CB -0.483 38.345 39.000 -0.287 0.000 1.013 112 F HN 0.249 nan 8.300 nan 0.000 0.486 113 A N -0.192 122.336 122.820 -0.487 0.000 1.883 113 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 113 A C 1.952 178.993 177.584 -0.906 0.000 1.186 113 A CA 2.145 53.704 52.037 -0.797 0.000 0.624 113 A CB -1.273 16.918 19.000 -1.348 0.000 0.822 113 A HN 0.463 nan 8.150 nan 0.000 0.444 114 D N -1.294 118.783 120.400 -0.537 0.000 2.178 114 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 114 D C 2.199 178.376 176.300 -0.206 0.000 0.974 114 D CA 0.744 54.626 54.000 -0.196 0.000 0.841 114 D CB 0.026 40.828 40.800 0.003 0.000 0.953 114 D HN 0.145 nan 8.370 nan 0.000 0.478 115 R N 0.024 120.334 120.500 -0.316 0.000 2.083 115 R HA -0.069 4.271 4.340 -0.000 0.000 0.237 115 R C 2.448 178.534 176.300 -0.356 0.000 1.137 115 R CA 0.678 56.608 56.100 -0.283 0.000 0.951 115 R CB -1.049 29.064 30.300 -0.311 0.000 0.851 115 R HN 0.351 nan 8.270 nan 0.000 0.434 116 L N -0.509 120.329 121.223 -0.643 0.000 2.056 116 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 116 L C 2.513 179.206 176.870 -0.294 0.000 1.078 116 L CA 1.441 55.929 54.840 -0.587 0.000 0.749 116 L CB -1.010 40.484 42.059 -0.941 0.000 0.901 116 L HN 0.315 nan 8.230 nan 0.000 0.433 117 G N -0.623 108.030 108.800 -0.244 0.000 2.459 117 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 117 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 117 G C 1.480 176.412 174.900 0.054 0.000 1.183 117 G CA 0.341 45.464 45.100 0.038 0.000 0.776 117 G HN 0.292 nan 8.290 nan 0.000 0.552 118 Q N -0.595 119.233 119.800 0.047 0.000 2.124 118 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 118 Q C 2.229 178.308 176.000 0.131 0.000 0.977 118 Q CA 1.195 57.042 55.803 0.073 0.000 0.850 118 Q CB -0.516 28.262 28.738 0.067 0.000 0.901 118 Q HN 0.663 nan 8.270 nan 0.000 0.429 119 Y N 1.119 121.411 120.300 -0.013 0.000 2.200 119 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 119 Y C 2.256 178.262 175.900 0.178 0.000 1.137 119 Y CA 0.947 59.091 58.100 0.073 0.000 1.163 119 Y CB -0.136 38.306 38.460 -0.029 0.000 0.988 119 Y HN -0.163 nan 8.280 nan 0.000 0.518 120 V N 0.602 120.549 119.914 0.054 0.000 2.358 120 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 120 V C 2.455 178.618 176.094 0.116 0.000 1.047 120 V CA 2.182 64.477 62.300 -0.009 0.000 1.035 120 V CB -0.681 31.059 31.823 -0.138 0.000 0.658 120 V HN 0.422 nan 8.190 nan 0.000 0.452 121 Q N 0.269 120.110 119.800 0.068 0.000 2.124 121 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 121 Q C 2.281 178.295 176.000 0.023 0.000 0.977 121 Q CA 2.046 57.868 55.803 0.033 0.000 0.850 121 Q CB -0.295 28.447 28.738 0.007 0.000 0.901 121 Q HN 0.613 nan 8.270 nan 0.000 0.429 122 A N 0.103 122.959 122.820 0.059 0.000 1.978 122 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 122 A C 1.284 178.846 177.584 -0.036 0.000 1.170 122 A CA 1.688 53.731 52.037 0.009 0.000 0.636 122 A CB -0.832 18.195 19.000 0.045 0.000 0.810 122 A HN 0.495 nan 8.150 nan 0.000 0.448 123 H N -0.387 118.664 119.070 -0.031 0.000 2.556 123 H HA 0.119 4.675 4.556 -0.000 0.000 0.273 123 H C 1.529 176.824 175.328 -0.055 0.000 1.030 123 H CA 1.243 57.276 56.048 -0.027 0.000 1.156 123 H CB -0.082 29.658 29.762 -0.037 0.000 1.326 123 H HN 0.618 nan 8.280 nan 0.000 0.609 124 T N -3.362 111.177 114.554 -0.025 0.000 3.084 124 T HA 0.181 4.531 4.350 -0.000 0.000 0.270 124 T C 1.321 175.883 174.700 -0.230 0.000 1.008 124 T CA -0.149 61.891 62.100 -0.100 0.000 0.900 124 T CB -0.085 68.730 68.868 -0.089 0.000 1.084 124 T HN 0.234 nan 8.240 nan 0.000 0.538 125 L N -0.480 120.526 121.223 -0.361 0.000 2.416 125 L HA 0.416 4.756 4.340 -0.000 0.000 0.216 125 L C -0.216 176.196 176.870 -0.764 0.000 1.098 125 L CA 0.119 54.558 54.840 -0.668 0.000 0.840 125 L CB 0.098 41.536 42.059 -1.034 0.000 0.981 125 L HN 0.292 nan 8.230 nan 0.000 0.462 126 Y N -1.479 118.754 120.300 -0.112 0.000 2.576 126 Y HA 0.193 4.743 4.550 -0.000 0.000 0.346 126 Y C 0.876 176.719 175.900 -0.094 0.000 1.018 126 Y CA -1.334 56.706 58.100 -0.100 0.000 1.050 126 Y CB 0.673 39.067 38.460 -0.109 0.000 1.280 126 Y HN -0.065 nan 8.280 nan 0.000 0.474 127 N N -1.108 117.644 118.700 0.087 0.000 2.336 127 N HA -0.053 4.687 4.740 -0.000 0.000 0.189 127 N C 0.683 176.201 175.510 0.013 0.000 1.113 127 N CA 0.647 53.711 53.050 0.023 0.000 0.858 127 N CB 0.149 38.640 38.487 0.007 0.000 0.970 127 N HN 0.534 nan 8.380 nan 0.000 0.471 128 S N -0.003 115.711 115.700 0.023 0.000 2.527 128 S HA 0.061 4.531 4.470 -0.000 0.000 0.222 128 S C 0.840 175.413 174.600 -0.045 0.000 0.985 128 S CA 0.082 58.265 58.200 -0.028 0.000 0.921 128 S CB -0.434 62.723 63.200 -0.073 0.000 0.772 128 S HN 0.298 nan 8.310 nan 0.000 0.529 129 V N -1.223 118.675 119.914 -0.026 0.000 3.102 129 V HA 0.722 4.842 4.120 -0.000 0.000 0.312 129 V C -0.560 175.512 176.094 -0.036 0.000 1.135 129 V CA -1.588 60.683 62.300 -0.048 0.000 1.022 129 V CB 1.792 33.565 31.823 -0.083 0.000 1.056 129 V HN 0.360 nan 8.190 nan 0.000 0.436 130 R N 1.716 122.177 120.500 -0.064 0.000 2.604 130 R HA 0.703 5.043 4.340 -0.000 0.000 0.287 130 R C -2.785 173.449 176.300 -0.109 0.000 0.970 130 R CA -1.756 54.298 56.100 -0.078 0.000 0.946 130 R CB 1.999 32.239 30.300 -0.100 0.000 1.127 130 R HN 0.623 nan 8.270 nan 0.000 0.473 131 P HA 0.069 nan 4.420 nan 0.000 0.272 131 P C -0.968 176.251 177.300 -0.134 0.000 1.240 131 P CA -0.122 62.956 63.100 -0.036 0.000 0.791 131 P CB 0.323 32.033 31.700 0.017 0.000 0.978 132 F N 0.096 119.988 119.950 -0.097 0.000 2.495 132 F HA 0.283 4.810 4.527 -0.000 0.000 0.365 132 F C 1.780 177.545 175.800 -0.058 0.000 1.090 132 F CA 0.630 58.559 58.000 -0.119 0.000 1.235 132 F CB 0.102 39.015 39.000 -0.145 0.000 1.119 132 F HN 0.288 nan 8.300 nan 0.000 0.562 133 G N 3.189 112.040 108.800 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 -0.804 174.149 174.900 0.089 0.000 1.312 133 G CA -0.019 45.124 45.100 0.072 0.000 1.355 133 G HN 0.567 nan 8.290 nan 0.000 0.595 134 V N -4.148 115.833 119.914 0.111 0.000 3.178 134 V HA 0.832 4.952 4.120 -0.000 0.000 0.302 134 V C -0.607 175.548 176.094 0.102 0.000 1.262 134 V CA -1.089 61.268 62.300 0.095 0.000 1.030 134 V CB 1.767 33.603 31.823 0.021 0.000 1.074 134 V HN -0.029 nan 8.190 nan 0.000 0.438 135 S N 0.777 116.555 115.700 0.130 0.000 2.482 135 S HA 0.820 5.290 4.470 -0.000 0.000 0.303 135 S C -0.315 174.395 174.600 0.183 0.000 1.091 135 S CA -0.370 57.909 58.200 0.132 0.000 1.057 135 S CB 1.741 65.011 63.200 0.116 0.000 1.031 135 S HN 1.002 nan 8.310 nan 0.000 0.485 136 T N 3.563 118.238 114.554 0.201 0.000 2.841 136 T HA 0.560 4.910 4.350 -0.000 0.000 0.283 136 T C -0.509 174.397 174.700 0.342 0.000 1.000 136 T CA -0.380 61.895 62.100 0.292 0.000 0.977 136 T CB 0.670 69.693 68.868 0.258 0.000 0.979 136 T HN 0.436 nan 8.240 nan 0.000 0.446 137 I N 4.881 125.629 120.570 0.297 0.000 2.362 137 I HA 0.631 4.801 4.170 -0.000 0.000 0.289 137 I C -0.707 175.602 176.117 0.319 0.000 0.994 137 I CA -0.857 60.586 61.300 0.238 0.000 1.158 137 I CB 0.823 38.941 38.000 0.196 0.000 1.315 137 I HN 0.657 nan 8.210 nan 0.000 0.451 138 F N 3.738 123.844 119.950 0.260 0.000 2.711 138 F HA 0.990 5.517 4.527 -0.000 0.000 0.313 138 F C -0.179 175.885 175.800 0.440 0.000 1.141 138 F CA -0.708 57.385 58.000 0.156 0.000 0.941 138 F CB 1.571 40.624 39.000 0.089 0.000 1.349 138 F HN 0.600 nan 8.300 nan 0.000 0.464 139 G N -0.814 108.296 108.800 0.516 0.000 2.327 139 G HA2 0.641 4.601 3.960 -0.000 0.000 0.291 139 G HA3 0.641 4.601 3.960 -0.000 0.000 0.291 139 G C -0.994 174.141 174.900 0.392 0.000 1.290 139 G CA 0.101 45.483 45.100 0.469 0.000 0.857 139 G HN 2.106 nan 8.290 nan 0.000 0.520 140 G N -2.375 106.602 108.800 0.293 0.000 2.356 140 G HA2 0.603 4.563 3.960 -0.000 0.000 0.281 140 G HA3 0.603 4.563 3.960 -0.000 0.000 0.281 140 G C -1.853 173.173 174.900 0.211 0.000 1.246 140 G CA 0.415 45.637 45.100 0.203 0.000 0.889 140 G HN 1.546 nan 8.290 nan 0.000 0.486 141 V N 1.823 121.853 119.914 0.192 0.000 2.628 141 V HA 0.722 4.842 4.120 -0.000 0.000 0.306 141 V C -0.581 175.658 176.094 0.242 0.000 1.045 141 V CA -0.007 62.409 62.300 0.194 0.000 0.905 141 V CB 1.599 33.483 31.823 0.102 0.000 0.997 141 V HN 1.151 nan 8.190 nan 0.000 0.436 142 D N 2.036 122.574 120.400 0.230 0.000 2.798 142 D HA 0.248 4.888 4.640 -0.000 0.000 0.308 142 D C 0.895 177.273 176.300 0.130 0.000 1.187 142 D CA -0.786 53.321 54.000 0.178 0.000 1.033 142 D CB 0.799 41.700 40.800 0.168 0.000 1.445 142 D HN 0.224 nan 8.370 nan 0.000 0.550 143 K N -0.679 119.778 120.400 0.096 0.000 2.144 143 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 143 K C -0.228 176.423 176.600 0.086 0.000 1.047 143 K CA 1.999 58.331 56.287 0.075 0.000 0.927 143 K CB -0.554 31.986 32.500 0.066 0.000 0.716 143 K HN 0.587 nan 8.250 nan 0.000 0.454 144 N N -0.712 118.068 118.700 0.133 0.000 2.696 144 N HA 0.314 5.054 4.740 -0.000 0.000 0.308 144 N C -0.240 175.336 175.510 0.110 0.000 1.915 144 N CA 0.089 53.208 53.050 0.116 0.000 0.906 144 N CB 1.241 39.793 38.487 0.108 0.000 1.284 144 N HN 0.341 nan 8.380 nan 0.000 0.488 145 G N -0.627 108.218 108.800 0.075 0.000 2.422 145 G HA2 0.387 4.347 3.960 -0.000 0.000 0.607 145 G HA3 0.387 4.347 3.960 -0.000 0.000 0.607 145 G C -1.342 173.519 174.900 -0.065 0.000 1.270 145 G CA -0.564 44.510 45.100 -0.044 0.000 0.992 145 G HN 0.680 nan 8.290 nan 0.000 0.499 146 A N -0.337 122.360 122.820 -0.206 0.000 2.295 146 A HA 0.919 5.239 4.320 -0.000 0.000 0.318 146 A C -0.367 176.987 177.584 -0.382 0.000 1.134 146 A CA -0.049 51.913 52.037 -0.125 0.000 0.827 146 A CB 1.027 19.975 19.000 -0.087 0.000 1.136 146 A HN 1.441 nan 8.150 nan 0.000 0.493 147 H N -0.505 118.588 119.070 0.040 0.000 2.954 147 H HA 0.591 5.146 4.556 -0.000 0.000 0.361 147 H C -1.323 173.996 175.328 -0.014 0.000 1.122 147 H CA -0.427 55.626 56.048 0.007 0.000 1.217 147 H CB 1.616 31.473 29.762 0.159 0.000 1.776 147 H HN 0.587 nan 8.280 nan 0.000 0.533 148 L N 3.061 124.239 121.223 -0.075 0.000 2.365 148 L HA 0.583 4.923 4.340 -0.000 0.000 0.273 148 L C -1.783 174.914 176.870 -0.288 0.000 1.000 148 L CA -0.443 54.349 54.840 -0.080 0.000 0.819 148 L CB 0.831 42.852 42.059 -0.064 0.000 1.284 148 L HN 0.632 nan 8.230 nan 0.000 0.418 149 Y N 4.164 124.336 120.300 -0.213 0.000 2.581 149 Y HA 0.707 5.257 4.550 -0.000 0.000 0.345 149 Y C -0.466 175.248 175.900 -0.309 0.000 1.036 149 Y CA -0.667 57.264 58.100 -0.282 0.000 1.042 149 Y CB 2.362 40.301 38.460 -0.869 0.000 1.289 149 Y HN 0.585 nan 8.280 nan 0.000 0.471 150 M N 3.543 123.255 119.600 0.187 0.000 2.267 150 M HA 0.584 5.064 4.480 -0.000 0.000 0.289 150 M C -2.398 174.096 176.300 0.322 0.000 1.043 150 M CA -0.952 54.418 55.300 0.117 0.000 0.928 150 M CB 1.528 34.002 32.600 -0.211 0.000 1.613 150 M HN 0.620 nan 8.290 nan 0.000 0.450 151 L N 4.901 126.313 121.223 0.314 0.000 2.333 151 L HA 0.623 4.963 4.340 -0.000 0.000 0.280 151 L C -0.851 176.122 176.870 0.171 0.000 1.004 151 L CA 0.042 55.052 54.840 0.283 0.000 0.820 151 L CB 1.461 43.685 42.059 0.276 0.000 1.247 151 L HN 0.648 nan 8.230 nan 0.000 0.416 152 E N 5.020 125.302 120.200 0.137 0.000 2.280 152 E HA 0.373 4.723 4.350 -0.000 0.000 0.261 152 E C -2.094 174.552 176.600 0.076 0.000 1.088 152 E CA -2.117 54.345 56.400 0.103 0.000 0.915 152 E CB 0.351 30.110 29.700 0.099 0.000 1.141 152 E HN 0.425 nan 8.360 nan 0.000 0.433 153 P HA -0.125 nan 4.420 nan 0.000 0.223 153 P C 1.109 178.452 177.300 0.070 0.000 1.144 153 P CA 1.356 64.511 63.100 0.092 0.000 0.783 153 P CB 0.186 31.942 31.700 0.094 0.000 0.771 154 S N -2.262 113.463 115.700 0.042 0.000 2.562 154 S HA 0.208 4.678 4.470 -0.000 0.000 0.221 154 S C 1.721 176.323 174.600 0.004 0.000 0.975 154 S CA 0.633 58.841 58.200 0.013 0.000 0.918 154 S CB -1.027 62.172 63.200 -0.002 0.000 0.772 154 S HN 0.264 nan 8.310 nan 0.000 0.531 155 G N 0.674 109.484 108.800 0.018 0.000 2.175 155 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 155 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 155 G C 0.142 175.036 174.900 -0.011 0.000 0.982 155 G CA 0.185 45.295 45.100 0.017 0.000 0.641 155 G HN 0.889 nan 8.290 nan 0.000 0.527 156 S N 0.410 116.072 115.700 -0.064 0.000 2.564 156 S HA 0.658 5.128 4.470 -0.000 0.000 0.278 156 S C -0.149 174.363 174.600 -0.146 0.000 1.333 156 S CA 0.570 58.636 58.200 -0.224 0.000 1.048 156 S CB 0.367 63.478 63.200 -0.148 0.000 0.900 156 S HN 1.702 nan 8.310 nan 0.000 0.505 157 Y N 1.286 121.321 120.300 -0.441 0.000 2.641 157 Y HA 0.769 5.319 4.550 -0.000 0.000 0.333 157 Y C -1.817 173.815 175.900 -0.446 0.000 1.174 157 Y CA -1.896 56.076 58.100 -0.214 0.000 1.057 157 Y CB 0.230 38.702 38.460 0.021 0.000 1.322 157 Y HN 0.696 nan 8.280 nan 0.000 0.457 158 W N 0.450 122.093 121.300 0.572 0.000 3.025 158 W HA 0.690 5.350 4.660 0.000 0.000 0.343 158 W C -0.138 176.527 176.519 0.244 0.000 1.246 158 W CA -1.355 56.162 57.345 0.288 0.000 1.178 158 W CB 1.973 31.359 29.460 -0.125 0.000 1.463 158 W HN 0.938 nan 8.180 nan 0.000 0.578 159 G N 0.393 109.298 108.800 0.175 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 -1.962 172.776 174.900 -0.269 0.000 1.203 159 G CA -0.020 44.888 45.100 -0.320 0.000 0.835 159 G HN 0.365 nan 8.290 nan 0.000 0.543 160 Y N -0.591 119.592 120.300 -0.194 0.000 2.605 160 Y HA 0.401 4.951 4.550 -0.000 0.000 0.343 160 Y C 1.245 177.080 175.900 -0.109 0.000 1.036 160 Y CA -0.924 57.120 58.100 -0.094 0.000 1.065 160 Y CB 2.728 41.163 38.460 -0.042 0.000 1.288 160 Y HN 0.499 nan 8.280 nan 0.000 0.481 161 K N 0.644 121.106 120.400 0.105 0.000 2.202 161 K HA 0.346 4.666 4.320 -0.000 0.000 0.201 161 K C 0.306 176.927 176.600 0.034 0.000 1.051 161 K CA 0.670 56.972 56.287 0.025 0.000 0.977 161 K CB 0.536 33.041 32.500 0.008 0.000 0.792 161 K HN 0.768 nan 8.250 nan 0.000 0.469 162 G N -0.188 108.668 108.800 0.093 0.000 2.720 162 G HA2 0.668 4.628 3.960 -0.000 0.000 0.295 162 G HA3 0.668 4.628 3.960 -0.000 0.000 0.295 162 G C -1.921 172.993 174.900 0.024 0.000 1.437 162 G CA -0.452 44.669 45.100 0.035 0.000 0.886 162 G HN 0.136 nan 8.290 nan 0.000 0.509 163 A N -0.519 122.254 122.820 -0.079 0.000 2.594 163 A HA 1.083 5.403 4.320 -0.000 0.000 0.295 163 A C -0.509 177.010 177.584 -0.109 0.000 1.071 163 A CA -0.016 51.891 52.037 -0.216 0.000 0.685 163 A CB 1.692 20.395 19.000 -0.496 0.000 1.285 163 A HN 2.508 nan 8.150 nan 0.000 0.405 164 A N 0.012 122.772 122.820 -0.099 0.000 2.594 164 A HA 0.957 5.277 4.320 -0.000 0.000 0.295 164 A C -0.531 177.042 177.584 -0.017 0.000 1.071 164 A CA 0.102 52.120 52.037 -0.031 0.000 0.685 164 A CB 1.558 20.554 19.000 -0.007 0.000 1.285 164 A HN 2.038 nan 8.150 nan 0.000 0.405 165 T N -0.717 113.845 114.554 0.014 0.000 2.821 165 T HA 0.783 5.133 4.350 -0.000 0.000 0.306 165 T C 0.019 174.744 174.700 0.041 0.000 1.313 165 T CA 1.138 63.258 62.100 0.033 0.000 1.012 165 T CB 1.197 70.096 68.868 0.051 0.000 1.298 165 T HN 2.895 nan 8.240 nan 0.000 0.502 166 G N 2.332 111.160 108.800 0.047 0.000 2.610 166 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.304 166 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.304 166 G C 0.322 175.239 174.900 0.027 0.000 1.309 166 G CA 0.531 45.657 45.100 0.043 0.000 0.906 166 G HN 0.979 nan 8.290 nan 0.000 0.521 167 K N -0.224 120.187 120.400 0.019 0.000 2.032 167 K HA -0.057 4.263 4.320 -0.000 0.000 0.218 167 K C 2.357 178.953 176.600 -0.006 0.000 1.054 167 K CA 2.948 59.237 56.287 0.004 0.000 0.941 167 K CB -0.887 31.608 32.500 -0.009 0.000 0.720 167 K HN 1.285 nan 8.250 nan 0.000 0.449 168 G N 0.113 108.905 108.800 -0.014 0.000 3.591 168 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.282 168 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.282 168 G C 0.842 175.741 174.900 -0.003 0.000 1.238 168 G CA -0.061 45.028 45.100 -0.017 0.000 0.993 168 G HN 0.373 nan 8.290 nan 0.000 0.542 169 R N -0.236 120.269 120.500 0.008 0.000 2.105 169 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 169 R C 1.745 178.054 176.300 0.016 0.000 1.135 169 R CA 1.572 57.681 56.100 0.014 0.000 0.967 169 R CB -0.248 30.066 30.300 0.023 0.000 0.861 169 R HN 0.342 nan 8.270 nan 0.000 0.442 170 Q N 1.234 121.043 119.800 0.015 0.000 2.046 170 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 170 Q C 2.368 178.376 176.000 0.014 0.000 0.975 170 Q CA 2.274 58.087 55.803 0.017 0.000 0.836 170 Q CB -0.106 28.641 28.738 0.014 0.000 0.896 170 Q HN 0.326 nan 8.270 nan 0.000 0.428 171 S N 0.981 116.686 115.700 0.009 0.000 2.353 171 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 171 S C 2.105 176.715 174.600 0.017 0.000 1.035 171 S CA 1.141 59.348 58.200 0.011 0.000 1.025 171 S CB -0.716 62.487 63.200 0.005 0.000 0.902 171 S HN 0.530 nan 8.310 nan 0.000 0.440 172 A N 1.932 124.762 122.820 0.016 0.000 1.865 172 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 172 A C 2.079 179.676 177.584 0.021 0.000 1.191 172 A CA 1.795 53.845 52.037 0.020 0.000 0.623 172 A CB -0.580 18.429 19.000 0.016 0.000 0.826 172 A HN 0.473 nan 8.150 nan 0.000 0.444 173 K N -0.485 119.928 120.400 0.021 0.000 2.103 173 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 173 K C 2.307 178.923 176.600 0.027 0.000 1.048 173 K CA 1.126 57.429 56.287 0.027 0.000 0.930 173 K CB -0.345 32.174 32.500 0.033 0.000 0.716 173 K HN 0.472 nan 8.250 nan 0.000 0.444 174 A N 1.714 124.548 122.820 0.023 0.000 1.902 174 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 174 A C 1.951 179.549 177.584 0.023 0.000 1.181 174 A CA 1.447 53.497 52.037 0.021 0.000 0.623 174 A CB -0.255 18.755 19.000 0.018 0.000 0.818 174 A HN 0.169 nan 8.150 nan 0.000 0.443 175 E N -0.094 120.122 120.200 0.026 0.000 2.072 175 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 175 E C 2.001 178.619 176.600 0.028 0.000 0.985 175 E CA 0.701 57.119 56.400 0.030 0.000 0.801 175 E CB -0.440 29.283 29.700 0.038 0.000 0.750 175 E HN 0.420 nan 8.360 nan 0.000 0.452 176 L N 1.408 122.646 121.223 0.026 0.000 2.083 176 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 176 L C 2.133 179.017 176.870 0.022 0.000 1.083 176 L CA 1.536 56.390 54.840 0.023 0.000 0.752 176 L CB -1.124 40.949 42.059 0.024 0.000 0.899 176 L HN 0.194 nan 8.230 nan 0.000 0.433 177 E N -0.434 119.780 120.200 0.024 0.000 2.106 177 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 177 E C 2.108 178.717 176.600 0.014 0.000 0.984 177 E CA 0.868 57.280 56.400 0.019 0.000 0.806 177 E CB 0.045 29.756 29.700 0.019 0.000 0.750 177 E HN 0.493 nan 8.360 nan 0.000 0.458 178 K N 0.724 121.134 120.400 0.016 0.000 2.002 178 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 178 K C 2.271 178.880 176.600 0.014 0.000 1.048 178 K CA 0.970 57.267 56.287 0.015 0.000 0.930 178 K CB -0.200 32.311 32.500 0.019 0.000 0.714 178 K HN 0.079 nan 8.250 nan 0.000 0.438 179 L N 1.281 122.514 121.223 0.017 0.000 2.013 179 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 179 L C 1.437 178.310 176.870 0.005 0.000 1.073 179 L CA 0.771 55.619 54.840 0.013 0.000 0.753 179 L CB -0.657 41.410 42.059 0.013 0.000 0.890 179 L HN -0.019 nan 8.230 nan 0.000 0.432 185 S N 1.286 116.976 115.700 -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 -0.025 58.174 58.200 -0.001 0.000 1.036 185 S CB 1.620 64.819 63.200 -0.001 0.000 1.014 185 S HN 1.230 nan 8.310 nan 0.000 0.522 186 A N 2.377 125.239 122.820 0.070 0.000 1.903 186 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 186 A C 2.300 180.012 177.584 0.212 0.000 1.191 186 A CA 1.921 54.072 52.037 0.190 0.000 0.638 186 A CB -0.960 18.185 19.000 0.241 0.000 0.823 186 A HN 0.833 nan 8.150 nan 0.000 0.451 187 R N -0.409 120.193 120.500 0.171 0.000 2.083 187 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 187 R C 2.228 178.470 176.300 -0.098 0.000 1.137 187 R CA 1.622 57.745 56.100 0.039 0.000 0.951 187 R CB -0.352 29.967 30.300 0.031 0.000 0.851 187 R HN 0.586 nan 8.270 nan 0.000 0.434 188 E N -0.289 119.860 120.200 -0.086 0.000 2.047 188 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 188 E C 1.918 178.425 176.600 -0.154 0.000 0.987 188 E CA 1.339 57.647 56.400 -0.153 0.000 0.799 188 E CB -0.277 29.363 29.700 -0.101 0.000 0.752 188 E HN 0.342 nan 8.360 nan 0.000 0.449 189 A N 0.959 123.729 122.820 -0.083 0.000 1.940 189 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 189 A C 2.602 180.124 177.584 -0.103 0.000 1.176 189 A CA 1.664 53.658 52.037 -0.071 0.000 0.631 189 A CB -0.738 18.241 19.000 -0.034 0.000 0.814 189 A HN 0.145 nan 8.150 nan 0.000 0.446 190 V N 0.178 120.004 119.914 -0.146 0.000 2.261 190 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 190 V C 2.472 178.452 176.094 -0.191 0.000 1.047 190 V CA 2.485 64.654 62.300 -0.219 0.000 1.015 190 V CB -0.752 30.828 31.823 -0.405 0.000 0.642 190 V HN 0.590 nan 8.190 nan 0.000 0.446 191 K N -0.402 119.837 120.400 -0.267 0.000 2.026 191 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 191 K C 2.310 178.818 176.600 -0.153 0.000 1.048 191 K CA 1.623 57.705 56.287 -0.342 0.000 0.929 191 K CB -0.296 31.671 32.500 -0.887 0.000 0.713 191 K HN 0.264 nan 8.250 nan 0.000 0.439 192 Q N 0.706 120.414 119.800 -0.154 0.000 2.135 192 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 192 Q C 1.909 177.942 176.000 0.054 0.000 0.981 192 Q CA 1.876 57.688 55.803 0.015 0.000 0.856 192 Q CB -0.300 28.426 28.738 -0.019 0.000 0.902 192 Q HN 0.383 nan 8.270 nan 0.000 0.425 193 A N -0.217 122.608 122.820 0.009 0.000 1.898 193 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 193 A C 2.226 179.868 177.584 0.097 0.000 1.181 193 A CA 1.676 53.733 52.037 0.033 0.000 0.620 193 A CB -1.008 17.987 19.000 -0.007 0.000 0.819 193 A HN 0.435 nan 8.150 nan 0.000 0.442 194 A N -0.196 122.688 122.820 0.107 0.000 1.933 194 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 194 A C 2.129 179.885 177.584 0.288 0.000 1.175 194 A CA 2.010 54.169 52.037 0.204 0.000 0.628 194 A CB -0.427 18.659 19.000 0.144 0.000 0.814 194 A HN 0.573 nan 8.150 nan 0.000 0.444 195 K N -0.161 120.376 120.400 0.228 0.000 2.001 195 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 195 K C 1.836 178.559 176.600 0.206 0.000 1.048 195 K CA 1.564 57.975 56.287 0.206 0.000 0.932 195 K CB -0.338 32.299 32.500 0.228 0.000 0.715 195 K HN 0.470 nan 8.250 nan 0.000 0.437 196 I N 1.268 121.932 120.570 0.157 0.000 2.248 196 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 196 I C 2.303 178.487 176.117 0.111 0.000 1.107 196 I CA 1.238 62.606 61.300 0.112 0.000 1.373 196 I CB -0.242 37.803 38.000 0.076 0.000 1.055 196 I HN 0.261 nan 8.210 nan 0.000 0.418 197 I N -0.595 120.061 120.570 0.143 0.000 2.315 197 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 197 I C 2.479 178.608 176.117 0.020 0.000 1.117 197 I CA 1.518 62.861 61.300 0.072 0.000 1.404 197 I CB -0.353 37.706 38.000 0.099 0.000 1.071 197 I HN 0.153 nan 8.210 nan 0.000 0.419 198 Y N 0.758 121.100 120.300 0.071 0.000 2.181 198 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 198 Y C 1.428 177.369 175.900 0.068 0.000 1.146 198 Y CA 0.737 58.911 58.100 0.122 0.000 1.164 198 Y CB -0.444 38.130 38.460 0.191 0.000 0.982 198 Y HN 0.017 nan 8.280 nan 0.000 0.515 202 H N 0.644 119.573 119.070 -0.236 0.000 2.547 202 H HA 0.200 4.756 4.556 -0.000 0.000 0.272 202 H C 1.433 176.648 175.328 -0.189 0.000 0.989 202 H CA 1.774 57.602 56.048 -0.368 0.000 1.214 202 H CB 0.222 29.532 29.762 -0.753 0.000 1.389 202 H HN 0.395 nan 8.280 nan 0.000 0.577 203 E N 0.274 120.357 120.200 -0.194 0.000 2.333 203 E HA -0.092 4.258 4.350 -0.000 0.000 0.198 203 E C 0.506 176.995 176.600 -0.186 0.000 1.007 203 E CA 0.990 57.282 56.400 -0.180 0.000 0.845 203 E CB -0.092 29.569 29.700 -0.065 0.000 0.766 203 E HN 0.611 nan 8.360 nan 0.000 0.507 204 D N -1.003 119.293 120.400 -0.173 0.000 2.352 204 D HA 0.109 4.749 4.640 -0.000 0.000 0.236 204 D C 0.069 176.276 176.300 -0.155 0.000 1.148 204 D CA 0.197 54.123 54.000 -0.124 0.000 0.844 204 D CB -0.019 40.735 40.800 -0.077 0.000 0.933 204 D HN 0.106 nan 8.370 nan 0.000 0.507 205 N N 0.142 118.677 118.700 -0.274 0.000 2.170 205 N HA -0.068 4.672 4.740 -0.000 0.000 0.230 205 N C -0.843 174.398 175.510 -0.448 0.000 1.402 205 N CA -0.236 52.656 53.050 -0.263 0.000 0.830 205 N CB 0.316 38.698 38.487 -0.176 0.000 1.259 205 N HN -0.043 nan 8.380 nan 0.000 0.532 206 K N 0.998 121.110 120.400 -0.479 0.000 2.161 206 K HA -0.025 4.295 4.320 -0.000 0.000 0.260 206 K C -0.914 175.618 176.600 -0.112 0.000 1.158 206 K CA 0.398 56.451 56.287 -0.390 0.000 1.172 206 K CB 0.046 32.428 32.500 -0.196 0.000 0.917 206 K HN 0.053 nan 8.250 nan 0.000 0.410 207 D N 3.169 123.680 120.400 0.185 0.000 2.272 207 D HA 0.533 5.173 4.640 -0.000 0.000 0.247 207 D C -0.802 175.600 176.300 0.169 0.000 0.990 207 D CA -0.769 53.337 54.000 0.176 0.000 0.931 207 D CB 0.895 41.730 40.800 0.057 0.000 1.195 207 D HN 0.455 nan 8.370 nan 0.000 0.477 208 F N -0.749 119.076 119.950 -0.209 0.000 2.650 208 F HA 0.632 5.159 4.527 -0.000 0.000 0.320 208 F C -0.918 174.752 175.800 -0.216 0.000 1.091 208 F CA -1.013 56.836 58.000 -0.252 0.000 0.962 208 F CB 1.442 40.158 39.000 -0.473 0.000 1.363 208 F HN 0.183 nan 8.300 nan 0.000 0.482 209 E N 2.052 122.149 120.200 -0.172 0.000 2.210 209 E HA 0.473 4.823 4.350 -0.000 0.000 0.266 209 E C -1.969 174.609 176.600 -0.038 0.000 0.883 209 E CA -1.106 55.163 56.400 -0.218 0.000 0.761 209 E CB 2.152 31.804 29.700 -0.081 0.000 1.156 209 E HN 0.785 nan 8.360 nan 0.000 0.412 210 L N 3.523 124.697 121.223 -0.082 0.000 2.350 210 L HA 0.421 4.761 4.340 -0.000 0.000 0.275 210 L C -0.768 176.155 176.870 0.087 0.000 1.099 210 L CA 0.233 55.131 54.840 0.096 0.000 0.808 210 L CB 1.269 43.422 42.059 0.157 0.000 1.149 210 L HN 0.658 nan 8.230 nan 0.000 0.442 211 E N 4.631 124.902 120.200 0.118 0.000 2.263 211 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 211 E C -1.622 175.057 176.600 0.131 0.000 0.884 211 E CA -0.470 56.006 56.400 0.126 0.000 0.766 211 E CB 1.442 31.225 29.700 0.139 0.000 1.196 211 E HN 0.621 nan 8.360 nan 0.000 0.416 212 I N 2.047 122.689 120.570 0.120 0.000 2.865 212 I HA 0.478 4.648 4.170 -0.000 0.000 0.302 212 I C -0.525 175.621 176.117 0.048 0.000 1.140 212 I CA -0.807 60.534 61.300 0.067 0.000 1.021 212 I CB 2.249 40.228 38.000 -0.034 0.000 1.233 212 I HN 0.533 nan 8.210 nan 0.000 0.427 213 S N 2.984 118.705 115.700 0.035 0.000 2.579 213 S HA 0.820 5.290 4.470 -0.000 0.000 0.272 213 S C -1.932 172.789 174.600 0.201 0.000 1.141 213 S CA -0.675 57.503 58.200 -0.036 0.000 0.843 213 S CB 2.580 65.624 63.200 -0.260 0.000 1.122 213 S HN 0.789 nan 8.310 nan 0.000 0.468 214 W N -0.527 120.672 121.300 -0.169 0.000 3.025 214 W HA 0.788 5.448 4.660 0.000 0.000 0.343 214 W C -1.931 174.545 176.519 -0.072 0.000 1.246 214 W CA -2.196 55.103 57.345 -0.076 0.000 1.178 214 W CB 0.638 30.043 29.460 -0.092 0.000 1.463 214 W HN 1.102 nan 8.180 nan 0.000 0.578 215 C N 3.015 122.347 119.300 0.053 0.000 2.679 215 C HA 0.715 5.175 4.460 -0.000 0.000 0.354 215 C C -0.889 174.016 174.990 -0.143 0.000 1.067 215 C CA 0.017 58.990 59.018 -0.075 0.000 1.317 215 C CB 0.106 27.927 27.740 0.135 0.000 1.843 215 C HN 0.729 nan 8.230 nan 0.000 0.459 216 S N 4.096 119.606 115.700 -0.316 0.000 2.538 216 S HA 0.504 4.974 4.470 -0.000 0.000 0.288 216 S C 0.474 174.947 174.600 -0.212 0.000 1.108 216 S CA -0.616 57.431 58.200 -0.255 0.000 0.971 216 S CB 1.414 64.399 63.200 -0.357 0.000 1.041 216 S HN 0.899 nan 8.310 nan 0.000 0.483 217 L N 4.914 126.063 121.223 -0.124 0.000 2.079 217 L HA 0.065 4.405 4.340 -0.000 0.000 0.210 217 L C 1.894 178.699 176.870 -0.108 0.000 1.081 217 L CA 2.582 57.367 54.840 -0.091 0.000 0.752 217 L CB -0.726 41.301 42.059 -0.054 0.000 0.896 217 L HN 0.824 nan 8.230 nan 0.000 0.433 218 S N -1.624 114.001 115.700 -0.124 0.000 2.667 218 S HA 0.408 4.878 4.470 -0.000 0.000 0.251 218 S C 1.035 175.540 174.600 -0.158 0.000 1.075 218 S CA -0.056 58.077 58.200 -0.111 0.000 1.130 218 S CB -0.387 62.767 63.200 -0.076 0.000 0.795 218 S HN 0.431 nan 8.310 nan 0.000 0.462 219 G N 0.677 109.423 108.800 -0.091 0.000 4.008 219 G HA2 0.402 4.362 3.960 -0.000 0.000 0.278 219 G HA3 0.402 4.362 3.960 -0.000 0.000 0.278 219 G C -0.167 174.738 174.900 0.010 0.000 1.021 219 G CA -0.371 44.709 45.100 -0.034 0.000 0.833 219 G HN 0.470 nan 8.290 nan 0.000 0.454 220 L N 0.887 122.095 121.223 -0.024 0.000 2.331 220 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 220 L C -0.019 176.863 176.870 0.019 0.000 1.022 220 L CA -1.313 53.545 54.840 0.030 0.000 0.812 220 L CB 1.839 43.907 42.059 0.015 0.000 1.257 220 L HN 0.135 nan 8.230 nan 0.000 0.435 221 H N 3.993 123.064 119.070 0.002 0.000 2.767 221 H HA 0.318 4.874 4.556 -0.000 0.000 0.316 221 H C -1.250 174.080 175.328 0.003 0.000 1.059 221 H CA 0.187 56.229 56.048 -0.010 0.000 1.461 221 H CB 0.738 30.479 29.762 -0.035 0.000 1.475 221 H HN 0.568 nan 8.280 nan 0.000 0.531 222 K N 4.364 124.449 120.400 -0.525 0.000 2.508 222 K HA 0.251 4.571 4.320 -0.000 0.000 0.260 222 K C -1.126 175.340 176.600 -0.224 0.000 0.949 222 K CA -0.807 55.356 56.287 -0.206 0.000 0.834 222 K CB 1.860 34.378 32.500 0.031 0.000 1.365 222 K HN 0.225 nan 8.250 nan 0.000 0.437 223 F N 0.828 120.784 119.950 0.010 0.000 2.375 223 F HA 0.206 4.733 4.527 -0.000 0.000 0.333 223 F C 0.473 176.310 175.800 0.061 0.000 1.104 223 F CA -0.714 57.313 58.000 0.045 0.000 1.149 223 F CB 1.057 40.087 39.000 0.050 0.000 1.190 223 F HN 0.023 nan 8.300 nan 0.000 0.533 224 V N 4.004 123.983 119.914 0.109 0.000 2.427 224 V HA 0.270 4.390 4.120 -0.000 0.000 0.268 224 V C -0.108 176.004 176.094 0.030 0.000 1.046 224 V CA -0.430 61.827 62.300 -0.073 0.000 0.970 224 V CB 0.356 31.993 31.823 -0.311 0.000 1.001 224 V HN 0.703 nan 8.190 nan 0.000 0.476 225 K N 2.709 123.131 120.400 0.036 0.000 2.372 225 K HA 0.812 5.132 4.320 -0.000 0.000 0.251 225 K C 0.972 177.578 176.600 0.009 0.000 1.055 225 K CA -0.243 56.064 56.287 0.034 0.000 0.879 225 K CB 1.425 33.959 32.500 0.056 0.000 1.384 225 K HN 0.706 nan 8.250 nan 0.000 0.465 226 G N 1.286 110.090 108.800 0.007 0.000 2.684 226 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.332 226 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.332 226 G C 0.517 175.412 174.900 -0.009 0.000 1.306 226 G CA 1.112 46.213 45.100 0.001 0.000 1.002 226 G HN 0.741 nan 8.290 nan 0.000 0.545 227 D N -0.190 120.206 120.400 -0.006 0.000 2.116 227 D HA -0.070 4.570 4.640 -0.000 0.000 0.193 227 D C 2.511 178.793 176.300 -0.030 0.000 0.998 227 D CA 1.520 55.512 54.000 -0.012 0.000 0.836 227 D CB -0.366 40.432 40.800 -0.003 0.000 0.951 227 D HN 0.285 nan 8.370 nan 0.000 0.449 228 L N 0.321 121.518 121.223 -0.043 0.000 2.131 228 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 228 L C 1.995 178.794 176.870 -0.118 0.000 1.092 228 L CA 1.111 55.894 54.840 -0.096 0.000 0.759 228 L CB -0.461 41.518 42.059 -0.134 0.000 0.903 228 L HN 0.022 nan 8.230 nan 0.000 0.435 229 L N -0.991 120.183 121.223 -0.082 0.000 2.044 229 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 229 L C 2.509 179.357 176.870 -0.038 0.000 1.075 229 L CA 1.760 56.561 54.840 -0.064 0.000 0.747 229 L CB -0.818 41.222 42.059 -0.032 0.000 0.903 229 L HN 0.352 nan 8.230 nan 0.000 0.435 230 Q N 0.183 119.966 119.800 -0.028 0.000 2.061 230 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 230 Q C 2.232 178.221 176.000 -0.018 0.000 0.984 230 Q CA 2.252 58.044 55.803 -0.019 0.000 0.846 230 Q CB -0.385 28.343 28.738 -0.016 0.000 0.902 230 Q HN 0.674 nan 8.270 nan 0.000 0.421 231 E N -1.145 119.040 120.200 -0.025 0.000 2.160 231 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 231 E C 1.536 178.134 176.600 -0.004 0.000 0.991 231 E CA 1.161 57.550 56.400 -0.017 0.000 0.810 231 E CB -0.189 29.489 29.700 -0.036 0.000 0.742 231 E HN 0.442 nan 8.360 nan 0.000 0.466 232 A N 0.748 123.548 122.820 -0.033 0.000 1.935 232 A HA -0.004 4.316 4.320 -0.000 0.000 0.214 232 A C 2.126 179.726 177.584 0.028 0.000 1.178 232 A CA 0.636 52.663 52.037 -0.018 0.000 0.640 232 A CB -0.338 18.616 19.000 -0.077 0.000 0.825 232 A HN 0.305 nan 8.150 nan 0.000 0.447 233 I N 0.174 120.743 120.570 -0.002 0.000 2.226 233 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 233 I C 1.767 177.804 176.117 -0.133 0.000 1.100 233 I CA 1.441 62.715 61.300 -0.044 0.000 1.374 233 I CB -0.414 37.590 38.000 0.007 0.000 1.057 233 I HN 0.282 nan 8.210 nan 0.000 0.413 234 D N 0.707 121.075 120.400 -0.054 0.000 2.097 234 D HA -0.226 4.414 4.640 -0.000 0.000 0.195 234 D C 1.959 178.222 176.300 -0.063 0.000 0.989 234 D CA 1.267 55.231 54.000 -0.059 0.000 0.827 234 D CB -0.523 40.268 40.800 -0.015 0.000 0.966 234 D HN 0.256 nan 8.370 nan 0.000 0.456 235 F N 1.719 121.591 119.950 -0.130 0.000 2.154 235 F HA -0.249 4.278 4.527 0.000 0.000 0.301 235 F C 2.130 177.837 175.800 -0.155 0.000 1.087 235 F CA 1.691 59.622 58.000 -0.116 0.000 1.274 235 F CB -0.031 38.913 39.000 -0.093 0.000 1.009 235 F HN -0.062 nan 8.300 nan 0.000 0.485 236 A N -0.333 122.386 122.820 -0.168 0.000 1.855 236 A HA -0.122 4.198 4.320 -0.000 0.000 0.213 236 A C 2.131 179.425 177.584 -0.484 0.000 1.195 236 A CA 1.084 52.898 52.037 -0.372 0.000 0.610 236 A CB -0.845 17.820 19.000 -0.558 0.000 0.837 236 A HN 0.400 nan 8.150 nan 0.000 0.444 237 Q N -0.105 119.373 119.800 -0.538 0.000 2.197 237 Q HA -0.234 4.106 4.340 -0.000 0.000 0.207 237 Q C 2.007 177.891 176.000 -0.194 0.000 0.984 237 Q CA 2.021 57.633 55.803 -0.318 0.000 0.869 237 Q CB -0.271 28.346 28.738 -0.201 0.000 0.906 237 Q HN 0.792 nan 8.270 nan 0.000 0.426 238 K N 0.691 120.953 120.400 -0.230 0.000 2.031 238 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 238 K C 1.207 177.677 176.600 -0.217 0.000 1.049 238 K CA 1.028 57.194 56.287 -0.202 0.000 0.939 238 K CB 0.143 32.508 32.500 -0.225 0.000 0.717 238 K HN 0.120 nan 8.250 nan 0.000 0.438 239 E N 0.323 120.337 120.200 -0.309 0.000 2.476 239 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 239 E C 1.005 177.524 176.600 -0.135 0.000 1.064 239 E CA -0.085 56.164 56.400 -0.252 0.000 0.866 239 E CB 0.260 29.738 29.700 -0.370 0.000 0.952 239 E HN 0.252 nan 8.360 nan 0.000 0.492 240 I N 0.744 121.254 120.570 -0.100 0.000 3.728 240 I HA 0.021 4.191 4.170 -0.000 0.000 0.307 240 I C -0.079 176.037 176.117 -0.002 0.000 1.276 240 I CA 0.312 61.608 61.300 -0.008 0.000 1.285 240 I CB 0.085 38.124 38.000 0.065 0.000 1.038 240 I HN -0.078 nan 8.210 nan 0.000 0.445 241 N N 0.000 118.679 118.700 -0.035 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 -0.024 0.000 0.885 241 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667