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 2ah8_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFISTTGK DATA SEQUENCE LPVPWPTLVT TFXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNcHNVYI DATA SEQUENCE MADKQKNGIK VNFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLK DATA SEQUENCE TcSALSKDPN EKRDHMVLLE RVTAAGITHG MDELYK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.013 0.000 0.988 3 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 3 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 4 G N 1.482 110.288 108.800 0.009 0.000 2.462 4 G HA2 -0.166 3.794 3.960 0.001 0.000 0.220 4 G HA3 -0.166 3.794 3.960 0.001 0.000 0.220 4 G C 1.326 176.339 174.900 0.190 0.000 1.121 4 G CA 1.694 46.841 45.100 0.077 0.000 0.758 4 G HN 0.739 nan 8.290 nan 0.000 0.559 5 E N 0.547 120.815 120.200 0.114 0.000 2.114 5 E HA -0.247 4.104 4.350 0.001 0.000 0.199 5 E C 2.244 178.939 176.600 0.157 0.000 1.008 5 E CA 1.384 57.865 56.400 0.134 0.000 0.810 5 E CB -0.140 29.578 29.700 0.029 0.000 0.739 5 E HN 0.570 nan 8.360 nan 0.000 0.456 6 E N 1.402 121.637 120.200 0.057 0.000 2.204 6 E HA -0.165 4.186 4.350 0.001 0.000 0.195 6 E C 1.798 178.373 176.600 -0.041 0.000 0.990 6 E CA 0.658 57.062 56.400 0.006 0.000 0.821 6 E CB -0.186 29.495 29.700 -0.033 0.000 0.750 6 E HN 0.127 nan 8.360 nan 0.000 0.477 7 L N -0.391 120.774 121.223 -0.096 0.000 2.353 7 L HA -0.028 4.313 4.340 0.001 0.000 0.220 7 L C 1.108 177.710 176.870 -0.446 0.000 1.133 7 L CA 1.236 55.857 54.840 -0.365 0.000 0.798 7 L CB -0.322 41.361 42.059 -0.626 0.000 0.922 7 L HN 0.180 nan 8.230 nan 0.000 0.445 8 F N -2.040 117.934 119.950 0.040 0.000 2.654 8 F HA 0.256 4.784 4.527 0.001 0.000 0.303 8 F C 2.183 178.028 175.800 0.075 0.000 1.099 8 F CA 0.530 58.581 58.000 0.084 0.000 1.270 8 F CB -1.122 37.894 39.000 0.027 0.000 1.024 8 F HN -0.004 nan 8.300 nan 0.000 0.548 9 T N -0.400 114.231 114.554 0.128 0.000 2.737 9 T HA 0.130 4.481 4.350 0.001 0.000 0.269 9 T C 1.541 176.301 174.700 0.100 0.000 1.040 9 T CA 1.795 63.947 62.100 0.087 0.000 1.142 9 T CB -0.434 68.456 68.868 0.037 0.000 0.861 9 T HN 0.348 nan 8.240 nan 0.000 0.456 10 G N -0.911 107.959 108.800 0.117 0.000 3.247 10 G HA2 0.526 4.487 3.960 0.001 0.000 0.199 10 G HA3 0.526 4.487 3.960 0.001 0.000 0.199 10 G C -1.062 173.954 174.900 0.193 0.000 1.172 10 G CA 0.031 45.214 45.100 0.138 0.000 0.844 10 G HN 0.215 nan 8.290 nan 0.000 0.619 11 V N 0.607 120.615 119.914 0.157 0.000 2.488 11 V HA 0.411 4.532 4.120 0.001 0.000 0.277 11 V C -0.096 176.085 176.094 0.145 0.000 1.046 11 V CA -0.257 62.133 62.300 0.150 0.000 0.986 11 V CB 0.942 32.817 31.823 0.087 0.000 0.989 11 V HN 0.385 nan 8.190 nan 0.000 0.475 12 V N 7.560 127.594 119.914 0.198 0.000 2.495 12 V HA 0.444 4.565 4.120 0.001 0.000 0.298 12 V C -2.292 173.860 176.094 0.098 0.000 1.031 12 V CA -1.960 60.473 62.300 0.221 0.000 0.871 12 V CB 2.079 34.183 31.823 0.467 0.000 0.988 12 V HN 0.728 nan 8.190 nan 0.000 0.432 13 P HA 0.487 nan 4.420 nan 0.000 0.279 13 P C -0.955 176.348 177.300 0.005 0.000 1.239 13 P CA -0.116 62.986 63.100 0.004 0.000 0.789 13 P CB 1.247 32.953 31.700 0.011 0.000 0.933 14 I N 0.970 121.508 120.570 -0.054 0.000 2.646 14 I HA 0.688 4.858 4.170 0.001 0.000 0.299 14 I C 0.164 176.249 176.117 -0.052 0.000 1.036 14 I CA -1.184 60.094 61.300 -0.038 0.000 1.074 14 I CB 1.874 39.832 38.000 -0.071 0.000 1.258 14 I HN 0.118 nan 8.210 nan 0.000 0.430 15 L N 5.221 126.431 121.223 -0.022 0.000 2.410 15 L HA 0.935 5.276 4.340 0.001 0.000 0.270 15 L C -1.024 175.859 176.870 0.021 0.000 0.983 15 L CA -0.720 54.108 54.840 -0.019 0.000 0.822 15 L CB 1.763 43.816 42.059 -0.009 0.000 1.285 15 L HN 0.392 nan 8.230 nan 0.000 0.409 16 V N 1.524 121.457 119.914 0.032 0.000 2.656 16 V HA 0.840 4.961 4.120 0.001 0.000 0.307 16 V C -0.773 175.390 176.094 0.115 0.000 1.051 16 V CA -0.799 61.570 62.300 0.114 0.000 0.893 16 V CB 1.740 33.693 31.823 0.217 0.000 0.999 16 V HN 0.945 nan 8.190 nan 0.000 0.426 17 E N 3.642 123.925 120.200 0.138 0.000 2.246 17 E HA 0.647 4.998 4.350 0.001 0.000 0.266 17 E C -1.450 175.246 176.600 0.159 0.000 0.880 17 E CA -0.381 56.094 56.400 0.125 0.000 0.762 17 E CB 2.469 32.218 29.700 0.081 0.000 1.180 17 E HN 0.646 nan 8.360 nan 0.000 0.416 18 L N 1.593 122.921 121.223 0.174 0.000 2.436 18 L HA 0.496 4.837 4.340 0.001 0.000 0.268 18 L C -1.333 175.562 176.870 0.042 0.000 0.974 18 L CA -0.359 54.574 54.840 0.155 0.000 0.826 18 L CB 2.044 44.297 42.059 0.324 0.000 1.291 18 L HN 0.204 nan 8.230 nan 0.000 0.406 19 D N 2.680 123.044 120.400 -0.059 0.000 2.391 19 D HA 0.777 5.417 4.640 0.001 0.000 0.245 19 D C -0.129 175.958 176.300 -0.354 0.000 1.069 19 D CA -0.002 53.894 54.000 -0.173 0.000 0.831 19 D CB 2.168 42.906 40.800 -0.103 0.000 1.204 19 D HN 0.900 nan 8.370 nan 0.000 0.503 20 G N 0.136 108.486 108.800 -0.751 0.000 2.680 20 G HA2 0.561 4.522 3.960 0.001 0.000 0.290 20 G HA3 0.561 4.522 3.960 0.001 0.000 0.290 20 G C -1.716 172.673 174.900 -0.852 0.000 1.355 20 G CA -0.589 43.947 45.100 -0.941 0.000 0.903 20 G HN 0.467 nan 8.290 nan 0.000 0.474 21 D N -0.357 119.794 120.400 -0.415 0.000 2.613 21 D HA 0.396 5.037 4.640 0.001 0.000 0.230 21 D C -1.415 174.921 176.300 0.060 0.000 1.365 21 D CA -0.270 53.669 54.000 -0.101 0.000 0.976 21 D CB 1.863 42.624 40.800 -0.064 0.000 1.415 21 D HN 0.235 nan 8.370 nan 0.000 0.589 22 V N 4.706 124.748 119.914 0.214 0.000 2.409 22 V HA 0.338 4.458 4.120 0.001 0.000 0.290 22 V C 0.254 176.483 176.094 0.224 0.000 1.017 22 V CA -0.775 61.649 62.300 0.207 0.000 0.841 22 V CB 1.117 33.006 31.823 0.111 0.000 1.003 22 V HN 0.706 nan 8.190 nan 0.000 0.426 23 N N 4.060 122.885 118.700 0.208 0.000 2.725 23 N HA -0.213 4.528 4.740 0.001 0.000 0.249 23 N C 1.159 176.690 175.510 0.036 0.000 1.103 23 N CA 1.926 55.069 53.050 0.154 0.000 0.707 23 N CB -1.034 37.572 38.487 0.198 0.000 1.043 23 N HN 1.449 nan 8.380 nan 0.000 0.553 24 G N -2.259 106.566 108.800 0.041 0.000 2.199 24 G HA2 -0.348 3.613 3.960 0.001 0.000 0.254 24 G HA3 -0.348 3.613 3.960 0.001 0.000 0.254 24 G C -0.070 174.819 174.900 -0.017 0.000 0.982 24 G CA 0.354 45.441 45.100 -0.021 0.000 0.632 24 G HN 0.705 nan 8.290 nan 0.000 0.529 25 H N 1.945 121.062 119.070 0.078 0.000 2.878 25 H HA 0.450 5.007 4.556 0.001 0.000 0.290 25 H C 0.506 175.945 175.328 0.185 0.000 1.065 25 H CA 0.238 56.354 56.048 0.112 0.000 1.477 25 H CB 0.605 30.427 29.762 0.100 0.000 1.484 25 H HN 0.170 nan 8.280 nan 0.000 0.504 26 K N 5.148 125.699 120.400 0.253 0.000 2.183 26 K HA 0.333 4.654 4.320 0.001 0.000 0.274 26 K C -0.909 175.832 176.600 0.236 0.000 1.009 26 K CA -0.550 55.814 56.287 0.129 0.000 0.888 26 K CB 1.466 33.983 32.500 0.029 0.000 1.078 26 K HN 0.430 nan 8.250 nan 0.000 0.459 27 F N -2.156 117.791 119.950 -0.004 0.000 2.686 27 F HA 0.583 5.111 4.527 0.002 0.000 0.311 27 F C -0.957 174.845 175.800 0.003 0.000 1.128 27 F CA -1.035 56.958 58.000 -0.012 0.000 0.946 27 F CB 1.542 40.507 39.000 -0.058 0.000 1.336 27 F HN 0.219 nan 8.300 nan 0.000 0.457 28 S N 0.941 116.770 115.700 0.215 0.000 2.547 28 S HA 0.816 5.286 4.470 0.001 0.000 0.281 28 S C -1.411 173.332 174.600 0.238 0.000 1.118 28 S CA -0.728 57.552 58.200 0.133 0.000 0.947 28 S CB 2.037 65.282 63.200 0.076 0.000 1.053 28 S HN 0.635 nan 8.310 nan 0.000 0.482 29 V N 1.847 121.912 119.914 0.251 0.000 2.709 29 V HA 0.907 5.028 4.120 0.001 0.000 0.308 29 V C 0.003 176.231 176.094 0.224 0.000 1.062 29 V CA -0.604 61.883 62.300 0.311 0.000 0.901 29 V CB 1.588 33.693 31.823 0.469 0.000 1.003 29 V HN 1.037 nan 8.190 nan 0.000 0.425 30 S N 1.790 117.606 115.700 0.192 0.000 2.519 30 S HA 0.893 5.364 4.470 0.001 0.000 0.309 30 S C -0.023 174.615 174.600 0.063 0.000 1.100 30 S CA -0.206 58.061 58.200 0.113 0.000 1.059 30 S CB 1.676 64.920 63.200 0.073 0.000 1.008 30 S HN 1.186 nan 8.310 nan 0.000 0.478 31 G N 0.844 109.641 108.800 -0.005 0.000 2.519 31 G HA2 0.726 4.687 3.960 0.001 0.000 0.307 31 G HA3 0.726 4.687 3.960 0.001 0.000 0.307 31 G C -1.120 173.634 174.900 -0.243 0.000 1.266 31 G CA -0.400 44.541 45.100 -0.265 0.000 0.970 31 G HN 0.635 nan 8.290 nan 0.000 0.481 32 E N -1.034 118.956 120.200 -0.350 0.000 2.413 32 E HA 0.668 5.019 4.350 0.001 0.000 0.277 32 E C -0.117 176.311 176.600 -0.288 0.000 0.958 32 E CA -0.429 55.829 56.400 -0.236 0.000 0.779 32 E CB 2.821 32.412 29.700 -0.181 0.000 1.278 32 E HN 1.067 nan 8.360 nan 0.000 0.456 33 G N 1.021 109.696 108.800 -0.209 0.000 2.368 33 G HA2 0.235 4.195 3.960 0.001 0.000 0.269 33 G HA3 0.235 4.195 3.960 0.001 0.000 0.269 33 G C -1.711 173.085 174.900 -0.174 0.000 1.291 33 G CA -0.511 44.467 45.100 -0.204 0.000 0.903 33 G HN 0.564 nan 8.290 nan 0.000 0.483 34 E N -1.300 118.779 120.200 -0.201 0.000 2.413 34 E HA 0.647 4.997 4.350 0.001 0.000 0.277 34 E C -0.362 176.016 176.600 -0.370 0.000 0.958 34 E CA -0.885 55.381 56.400 -0.224 0.000 0.779 34 E CB 2.022 31.648 29.700 -0.124 0.000 1.278 34 E HN 1.284 nan 8.360 nan 0.000 0.456 35 G N 0.140 108.604 108.800 -0.560 0.000 2.519 35 G HA2 0.495 4.456 3.960 0.001 0.000 0.307 35 G HA3 0.495 4.456 3.960 0.001 0.000 0.307 35 G C -1.539 173.282 174.900 -0.132 0.000 1.266 35 G CA -0.463 44.110 45.100 -0.878 0.000 0.970 35 G HN 0.446 nan 8.290 nan 0.000 0.481 36 D N 0.755 121.218 120.400 0.105 0.000 2.364 36 D HA 0.416 5.057 4.640 0.001 0.000 0.251 36 D C 1.171 177.698 176.300 0.378 0.000 1.282 36 D CA -0.037 54.158 54.000 0.324 0.000 0.927 36 D CB 1.082 42.070 40.800 0.313 0.000 1.267 36 D HN 0.401 nan 8.370 nan 0.000 0.531 37 A N 2.029 125.146 122.820 0.495 0.000 2.131 37 A HA -0.169 4.152 4.320 0.001 0.000 0.220 37 A C 2.102 179.752 177.584 0.110 0.000 1.158 37 A CA 2.067 54.282 52.037 0.296 0.000 0.665 37 A CB -0.579 18.539 19.000 0.198 0.000 0.795 37 A HN 0.542 nan 8.150 nan 0.000 0.460 38 T N -2.292 112.283 114.554 0.034 0.000 2.788 38 T HA -0.174 4.177 4.350 0.001 0.000 0.268 38 T C 1.344 175.742 174.700 -0.503 0.000 1.044 38 T CA 1.745 63.670 62.100 -0.292 0.000 1.139 38 T CB -0.435 68.185 68.868 -0.414 0.000 0.867 38 T HN 0.589 nan 8.240 nan 0.000 0.454 39 Y N 0.484 120.823 120.300 0.064 0.000 2.467 39 Y HA 0.522 5.073 4.550 0.001 0.000 0.250 39 Y C 1.710 177.622 175.900 0.021 0.000 1.155 39 Y CA -0.706 57.413 58.100 0.032 0.000 1.249 39 Y CB -0.163 38.310 38.460 0.022 0.000 1.146 39 Y HN 0.292 nan 8.280 nan 0.000 0.524 40 G N 1.645 110.528 108.800 0.138 0.000 2.333 40 G HA2 -0.291 3.670 3.960 0.001 0.000 0.296 40 G HA3 -0.291 3.670 3.960 0.001 0.000 0.296 40 G C -0.154 174.807 174.900 0.103 0.000 1.059 40 G CA 0.040 45.198 45.100 0.097 0.000 1.050 40 G HN 0.327 nan 8.290 nan 0.000 0.508 41 K N -0.631 119.849 120.400 0.133 0.000 2.378 41 K HA 0.724 5.044 4.320 0.001 0.000 0.252 41 K C -0.314 176.274 176.600 -0.021 0.000 0.931 41 K CA -0.781 55.544 56.287 0.063 0.000 0.794 41 K CB 1.720 34.270 32.500 0.084 0.000 1.181 41 K HN 0.167 nan 8.250 nan 0.000 0.425 42 L N 1.190 122.377 121.223 -0.060 0.000 2.370 42 L HA 0.530 4.871 4.340 0.001 0.000 0.266 42 L C -0.678 176.127 176.870 -0.108 0.000 1.002 42 L CA -0.581 54.172 54.840 -0.145 0.000 0.818 42 L CB 2.561 44.553 42.059 -0.112 0.000 1.325 42 L HN 0.545 nan 8.230 nan 0.000 0.418 43 T N 3.475 117.941 114.554 -0.148 0.000 2.881 43 T HA 0.722 5.073 4.350 0.001 0.000 0.291 43 T C -1.172 173.418 174.700 -0.183 0.000 0.990 43 T CA -0.448 61.574 62.100 -0.130 0.000 0.976 43 T CB 1.392 70.188 68.868 -0.119 0.000 0.970 43 T HN 0.078 nan 8.240 nan 0.000 0.438 44 L N 2.539 123.637 121.223 -0.208 0.000 2.465 44 L HA 0.653 4.994 4.340 0.001 0.000 0.257 44 L C -0.565 175.965 176.870 -0.566 0.000 0.988 44 L CA -0.831 53.751 54.840 -0.430 0.000 0.827 44 L CB 2.376 44.114 42.059 -0.536 0.000 1.397 44 L HN 0.637 nan 8.230 nan 0.000 0.410 45 K N 1.667 121.596 120.400 -0.785 0.000 2.443 45 K HA 0.724 5.044 4.320 0.001 0.000 0.252 45 K C -1.910 174.179 176.600 -0.851 0.000 0.933 45 K CA -0.319 55.599 56.287 -0.614 0.000 0.792 45 K CB 1.552 33.888 32.500 -0.274 0.000 1.185 45 K HN 0.291 nan 8.250 nan 0.000 0.425 46 F N 4.045 123.866 119.950 -0.214 0.000 2.532 46 F HA 0.568 5.096 4.527 0.001 0.000 0.321 46 F C -0.249 175.482 175.800 -0.114 0.000 1.089 46 F CA -0.932 56.934 58.000 -0.223 0.000 0.926 46 F CB 1.580 40.362 39.000 -0.362 0.000 1.168 46 F HN 0.232 nan 8.300 nan 0.000 0.459 47 I N 1.040 121.755 120.570 0.241 0.000 2.533 47 I HA 0.287 4.458 4.170 0.001 0.000 0.290 47 I C -0.329 176.029 176.117 0.401 0.000 1.056 47 I CA -0.749 60.722 61.300 0.284 0.000 1.057 47 I CB 2.201 40.275 38.000 0.122 0.000 1.240 47 I HN 0.547 nan 8.210 nan 0.000 0.423 48 S N 2.418 118.425 115.700 0.511 0.000 2.531 48 S HA 0.156 4.627 4.470 0.001 0.000 0.279 48 S C 1.128 175.869 174.600 0.235 0.000 1.305 48 S CA 0.116 58.540 58.200 0.373 0.000 1.058 48 S CB 0.559 63.935 63.200 0.292 0.000 0.899 48 S HN 0.819 nan 8.310 nan 0.000 0.493 49 T N 0.390 115.058 114.554 0.190 0.000 3.060 49 T HA 0.066 4.417 4.350 0.001 0.000 0.249 49 T C 1.110 175.878 174.700 0.113 0.000 1.079 49 T CA 0.580 62.758 62.100 0.130 0.000 1.013 49 T CB -0.393 68.538 68.868 0.104 0.000 0.975 49 T HN 0.679 nan 8.240 nan 0.000 0.518 50 T N -1.061 113.572 114.554 0.132 0.000 3.214 50 T HA 0.612 4.963 4.350 0.001 0.000 0.264 50 T C 1.130 175.887 174.700 0.095 0.000 1.012 50 T CA -0.027 62.142 62.100 0.115 0.000 0.901 50 T CB -0.189 68.769 68.868 0.150 0.000 1.070 50 T HN 0.965 nan 8.240 nan 0.000 0.561 51 G N 1.287 110.141 108.800 0.090 0.000 2.548 51 G HA2 -0.036 3.925 3.960 0.001 0.000 0.208 51 G HA3 -0.036 3.925 3.960 0.001 0.000 0.208 51 G C -0.536 174.392 174.900 0.048 0.000 1.308 51 G CA -0.537 44.601 45.100 0.064 0.000 0.924 51 G HN 0.539 nan 8.290 nan 0.000 0.540 52 K N -0.567 119.838 120.400 0.008 0.000 2.451 52 K HA 0.408 4.728 4.320 0.001 0.000 0.280 52 K C 0.730 177.248 176.600 -0.136 0.000 1.020 52 K CA -0.007 56.255 56.287 -0.041 0.000 1.008 52 K CB 0.494 32.953 32.500 -0.068 0.000 0.917 52 K HN 1.101 nan 8.250 nan 0.000 0.478 53 L N 7.463 128.551 121.223 -0.225 0.000 2.455 53 L HA 0.251 4.592 4.340 0.001 0.000 0.272 53 L C -1.229 175.387 176.870 -0.422 0.000 1.174 53 L CA -1.186 53.366 54.840 -0.479 0.000 0.869 53 L CB 1.226 42.787 42.059 -0.830 0.000 1.130 53 L HN 0.635 nan 8.230 nan 0.000 0.474 54 P HA 0.001 nan 4.420 nan 0.000 0.241 54 P C -0.452 176.486 177.300 -0.604 0.000 1.191 54 P CA 0.553 63.290 63.100 -0.605 0.000 0.771 54 P CB 0.085 31.289 31.700 -0.826 0.000 0.929 55 V N -5.683 113.837 119.914 -0.658 0.000 3.078 55 V HA 0.723 4.843 4.120 0.001 0.000 0.311 55 V C -3.206 172.624 176.094 -0.440 0.000 1.138 55 V CA -3.293 58.608 62.300 -0.664 0.000 1.007 55 V CB 1.779 33.236 31.823 -0.611 0.000 1.045 55 V HN -0.365 nan 8.190 nan 0.000 0.432 56 P HA 0.233 nan 4.420 nan 0.000 0.276 56 P C -0.029 177.247 177.300 -0.040 0.000 1.230 56 P CA 0.172 63.233 63.100 -0.064 0.000 0.776 56 P CB 0.483 32.172 31.700 -0.019 0.000 0.888 57 W N 4.220 125.598 121.300 0.131 0.000 2.305 57 W HA -0.172 4.489 4.660 0.001 0.000 0.308 57 W C -0.582 176.027 176.519 0.150 0.000 1.226 57 W CA 1.622 59.069 57.345 0.170 0.000 1.253 57 W CB -2.444 27.205 29.460 0.314 0.000 1.146 57 W HN 0.520 nan 8.180 nan 0.000 0.507 58 P HA -0.209 nan 4.420 nan 0.000 0.216 58 P C 1.568 179.109 177.300 0.401 0.000 1.150 58 P CA 2.935 66.276 63.100 0.402 0.000 0.837 58 P CB -0.760 31.169 31.700 0.382 0.000 0.786 59 T N -3.287 111.361 114.554 0.155 0.000 3.025 59 T HA -0.069 4.282 4.350 0.001 0.000 0.270 59 T C 1.418 176.342 174.700 0.373 0.000 1.126 59 T CA 0.953 63.219 62.100 0.276 0.000 1.105 59 T CB -1.052 67.879 68.868 0.105 0.000 0.884 59 T HN 0.099 nan 8.240 nan 0.000 0.522 60 L N -0.039 121.250 121.223 0.111 0.000 2.693 60 L HA 0.305 4.646 4.340 0.001 0.000 0.235 60 L C 2.341 178.972 176.870 -0.398 0.000 1.127 60 L CA -0.227 54.448 54.840 -0.276 0.000 0.914 60 L CB 0.068 41.660 42.059 -0.778 0.000 1.193 60 L HN 0.064 nan 8.230 nan 0.000 0.502 61 V N 0.751 120.659 119.914 -0.010 0.000 2.252 61 V HA -0.353 3.768 4.120 0.001 0.000 0.249 61 V C 2.832 178.940 176.094 0.023 0.000 1.056 61 V CA 2.889 65.181 62.300 -0.013 0.000 1.022 61 V CB -0.911 30.795 31.823 -0.195 0.000 0.641 61 V HN 0.716 nan 8.190 nan 0.000 0.445 62 T N -3.270 111.367 114.554 0.139 0.000 2.833 62 T HA -0.202 4.148 4.350 0.001 0.000 0.269 62 T C 1.727 176.538 174.700 0.185 0.000 1.054 62 T CA 1.978 64.203 62.100 0.207 0.000 1.135 62 T CB -0.640 68.459 68.868 0.384 0.000 0.869 62 T HN 0.476 nan 8.240 nan 0.000 0.466 63 T N 1.457 116.050 114.554 0.065 0.000 2.737 63 T HA 0.162 4.513 4.350 0.001 0.000 0.265 63 T C 0.565 175.319 174.700 0.090 0.000 1.038 63 T CA 0.546 62.650 62.100 0.006 0.000 1.144 63 T CB -0.410 68.367 68.868 -0.151 0.000 0.866 63 T HN 0.280 nan 8.240 nan 0.000 0.434 69 Q N 0.416 120.197 119.800 -0.031 0.000 2.508 69 Q HA -0.103 4.237 4.340 0.001 0.000 0.214 69 Q C 2.095 177.720 176.000 -0.625 0.000 0.979 69 Q CA 1.821 57.330 55.803 -0.490 0.000 0.911 69 Q CB -0.185 27.924 28.738 -1.049 0.000 0.969 69 Q HN 1.128 nan 8.270 nan 0.000 0.504 70 C N -1.618 117.518 119.300 -0.275 0.000 2.437 70 C HA -0.010 4.451 4.460 0.001 0.000 0.283 70 C C 1.631 176.209 174.990 -0.687 0.000 1.424 70 C CA -0.315 58.461 59.018 -0.404 0.000 1.782 70 C CB -1.331 26.145 27.740 -0.441 0.000 1.833 70 C HN 0.267 nan 8.230 nan 0.000 0.532 71 F N 2.397 122.245 119.950 -0.170 0.000 2.797 71 F HA 0.179 4.707 4.527 0.001 0.000 0.302 71 F C 1.599 177.360 175.800 -0.066 0.000 1.130 71 F CA 0.046 58.004 58.000 -0.070 0.000 1.387 71 F CB -0.518 38.501 39.000 0.031 0.000 1.107 71 F HN 0.080 nan 8.300 nan 0.000 0.577 72 S N 0.642 116.343 115.700 0.002 0.000 2.584 72 S HA 0.112 4.582 4.470 0.001 0.000 0.270 72 S C 0.534 175.161 174.600 0.046 0.000 1.346 72 S CA -0.639 57.561 58.200 -0.001 0.000 1.018 72 S CB 0.731 63.906 63.200 -0.042 0.000 0.899 72 S HN 0.210 nan 8.310 nan 0.000 0.542 73 R N 1.619 122.102 120.500 -0.027 0.000 2.196 73 R HA 0.214 4.555 4.340 0.001 0.000 0.340 73 R C -1.701 174.533 176.300 -0.110 0.000 1.043 73 R CA -0.168 55.914 56.100 -0.031 0.000 0.883 73 R CB 0.094 30.360 30.300 -0.058 0.000 1.078 73 R HN 0.607 nan 8.270 nan 0.000 0.462 74 Y N 5.760 126.001 120.300 -0.099 0.000 2.335 74 Y HA 0.303 4.854 4.550 0.001 0.000 0.339 74 Y C -1.533 174.269 175.900 -0.164 0.000 0.987 74 Y CA -2.243 55.776 58.100 -0.135 0.000 1.140 74 Y CB 1.251 39.638 38.460 -0.122 0.000 1.173 74 Y HN 0.554 nan 8.280 nan 0.000 0.486 75 P HA -0.029 nan 4.420 nan 0.000 0.268 75 P C 0.622 177.836 177.300 -0.143 0.000 1.208 75 P CA 0.197 63.211 63.100 -0.143 0.000 0.777 75 P CB 0.802 32.352 31.700 -0.249 0.000 0.875 76 D N -0.049 120.336 120.400 -0.025 0.000 2.126 76 D HA -0.248 4.392 4.640 0.001 0.000 0.190 76 D C 1.693 177.990 176.300 -0.005 0.000 1.001 76 D CA 2.072 56.075 54.000 0.005 0.000 0.841 76 D CB -1.342 39.486 40.800 0.046 0.000 0.949 76 D HN 0.731 nan 8.370 nan 0.000 0.446 77 H N -0.734 118.348 119.070 0.021 0.000 2.561 77 H HA 0.101 4.658 4.556 0.001 0.000 0.278 77 H C 1.429 176.801 175.328 0.074 0.000 1.014 77 H CA 0.749 56.817 56.048 0.033 0.000 1.211 77 H CB -0.453 29.326 29.762 0.028 0.000 1.365 77 H HN 0.309 nan 8.280 nan 0.000 0.594 78 M N 0.370 119.724 119.600 -0.410 0.000 2.405 78 M HA 0.121 4.602 4.480 0.001 0.000 0.292 78 M C 2.180 178.485 176.300 0.009 0.000 1.111 78 M CA 0.346 55.581 55.300 -0.109 0.000 0.979 78 M CB 0.786 33.268 32.600 -0.197 0.000 1.426 78 M HN 0.356 nan 8.290 nan 0.000 0.509 79 K N 1.401 121.749 120.400 -0.087 0.000 2.209 79 K HA -0.145 4.176 4.320 0.001 0.000 0.204 79 K C 1.680 178.119 176.600 -0.267 0.000 1.048 79 K CA 1.716 57.911 56.287 -0.154 0.000 0.940 79 K CB -0.965 31.473 32.500 -0.104 0.000 0.729 79 K HN 0.674 nan 8.250 nan 0.000 0.451 80 R N -0.437 119.859 120.500 -0.340 0.000 2.280 80 R HA 0.005 4.346 4.340 0.001 0.000 0.207 80 R C 1.125 177.051 176.300 -0.623 0.000 1.043 80 R CA 1.129 56.947 56.100 -0.470 0.000 1.006 80 R CB -0.220 29.779 30.300 -0.501 0.000 0.885 80 R HN 0.569 nan 8.270 nan 0.000 0.467 81 H N 0.105 119.050 119.070 -0.209 0.000 2.551 81 H HA 0.093 4.649 4.556 0.001 0.000 0.271 81 H C -0.293 174.794 175.328 -0.401 0.000 0.984 81 H CA -0.120 55.788 56.048 -0.234 0.000 1.164 81 H CB 0.282 29.871 29.762 -0.288 0.000 1.437 81 H HN 0.163 nan 8.280 nan 0.000 0.550 82 D N 0.755 120.813 120.400 -0.569 0.000 2.500 82 D HA -0.047 4.594 4.640 0.001 0.000 0.219 82 D C 1.042 177.144 176.300 -0.331 0.000 1.137 82 D CA -0.577 52.960 54.000 -0.772 0.000 0.946 82 D CB -0.315 39.712 40.800 -1.289 0.000 1.022 82 D HN 0.027 nan 8.370 nan 0.000 0.518 83 F N 3.692 123.422 119.950 -0.367 0.000 2.069 83 F HA -0.184 4.343 4.527 0.001 0.000 0.298 83 F C 1.270 176.881 175.800 -0.315 0.000 1.113 83 F CA 1.506 59.281 58.000 -0.375 0.000 1.214 83 F CB -0.288 38.402 39.000 -0.517 0.000 0.978 83 F HN 0.245 nan 8.300 nan 0.000 0.474 84 F N 1.186 121.097 119.950 -0.064 0.000 2.045 84 F HA -0.306 4.222 4.527 0.001 0.000 0.297 84 F C 2.455 178.169 175.800 -0.144 0.000 1.114 84 F CA 2.276 60.236 58.000 -0.065 0.000 1.207 84 F CB -1.240 37.788 39.000 0.048 0.000 0.964 84 F HN -0.093 nan 8.300 nan 0.000 0.486 85 K N 0.146 120.511 120.400 -0.059 0.000 2.057 85 K HA -0.129 4.192 4.320 0.001 0.000 0.206 85 K C 2.361 178.926 176.600 -0.059 0.000 1.050 85 K CA 1.522 57.735 56.287 -0.124 0.000 0.935 85 K CB -0.497 31.851 32.500 -0.252 0.000 0.715 85 K HN 0.357 nan 8.250 nan 0.000 0.439 86 S N 1.299 116.883 115.700 -0.193 0.000 2.400 86 S HA -0.137 4.333 4.470 0.001 0.000 0.232 86 S C 2.166 176.637 174.600 -0.214 0.000 1.025 86 S CA 1.090 59.170 58.200 -0.199 0.000 0.993 86 S CB -0.281 62.768 63.200 -0.251 0.000 0.808 86 S HN 0.279 nan 8.310 nan 0.000 0.478 87 A N 1.660 124.264 122.820 -0.360 0.000 2.259 87 A HA 0.392 4.713 4.320 0.001 0.000 0.212 87 A C 1.051 178.617 177.584 -0.031 0.000 1.178 87 A CA 0.934 52.795 52.037 -0.295 0.000 0.734 87 A CB -0.852 nan 19.000 nan 0.000 0.774 87 A HN 0.987 nan 8.150 nan 0.000 0.481 88 M N -5.873 113.749 119.600 0.037 0.000 3.069 88 M HA 0.569 5.049 4.480 0.001 0.000 0.274 88 M C -3.254 173.143 176.300 0.163 0.000 1.146 88 M CA -1.171 54.202 55.300 0.121 0.000 0.807 88 M CB 1.379 34.108 32.600 0.214 0.000 1.621 88 M HN -0.115 nan 8.290 nan 0.000 0.521 89 P HA 0.220 nan 4.420 nan 0.000 0.535 89 P C 0.907 178.316 177.300 0.183 0.000 0.756 89 P CA 1.799 64.969 63.100 0.117 0.000 2.509 89 P CB 0.081 31.754 31.700 -0.044 0.000 1.141 90 E N 1.056 121.313 120.200 0.095 0.000 2.160 90 E HA 0.276 4.627 4.350 0.001 0.000 0.195 90 E C 1.141 177.783 176.600 0.071 0.000 0.991 90 E CA 1.852 58.297 56.400 0.074 0.000 0.810 90 E CB -1.363 28.366 29.700 0.048 0.000 0.742 90 E HN 0.522 nan 8.360 nan 0.000 0.466 91 G N -1.425 107.417 108.800 0.070 0.000 2.710 91 G HA2 0.222 4.182 3.960 0.001 0.000 0.668 91 G HA3 0.222 4.182 3.960 0.001 0.000 0.668 91 G C -0.193 174.757 174.900 0.083 0.000 1.320 91 G CA 0.009 45.105 45.100 -0.008 0.000 0.860 91 G HN 1.501 nan 8.290 nan 0.000 0.538 92 Y N -3.232 117.151 120.300 0.139 0.000 2.609 92 Y HA 0.793 5.343 4.550 0.001 0.000 0.342 92 Y C -0.149 175.854 175.900 0.171 0.000 1.058 92 Y CA -1.655 56.556 58.100 0.186 0.000 1.055 92 Y CB 1.212 39.859 38.460 0.312 0.000 1.292 92 Y HN 0.700 nan 8.280 nan 0.000 0.476 93 V N 2.346 122.517 119.914 0.428 0.000 2.427 93 V HA 0.375 4.496 4.120 0.001 0.000 0.286 93 V C -0.632 175.681 176.094 0.366 0.000 1.034 93 V CA -0.572 61.912 62.300 0.307 0.000 0.893 93 V CB 1.352 33.294 31.823 0.198 0.000 0.982 93 V HN 0.838 nan 8.190 nan 0.000 0.452 94 Q N 2.988 122.990 119.800 0.336 0.000 2.357 94 Q HA 0.435 4.776 4.340 0.001 0.000 0.266 94 Q C -0.999 175.119 176.000 0.197 0.000 1.021 94 Q CA -0.289 55.696 55.803 0.303 0.000 0.784 94 Q CB 1.644 30.630 28.738 0.414 0.000 1.243 94 Q HN 0.693 nan 8.270 nan 0.000 0.465 95 E N 2.998 123.288 120.200 0.150 0.000 2.195 95 E HA 0.626 4.977 4.350 0.001 0.000 0.271 95 E C -1.027 175.633 176.600 0.101 0.000 0.923 95 E CA -0.558 55.908 56.400 0.110 0.000 0.790 95 E CB 2.251 32.003 29.700 0.086 0.000 1.155 95 E HN 0.614 nan 8.360 nan 0.000 0.402 96 R N 0.147 120.692 120.500 0.075 0.000 2.739 96 R HA 0.599 4.939 4.340 0.001 0.000 0.271 96 R C -1.132 175.161 176.300 -0.013 0.000 1.010 96 R CA -0.749 55.381 56.100 0.049 0.000 0.897 96 R CB 2.700 33.032 30.300 0.054 0.000 1.236 96 R HN 0.504 nan 8.270 nan 0.000 0.466 97 T N 2.160 116.676 114.554 -0.064 0.000 2.890 97 T HA 0.483 4.834 4.350 0.001 0.000 0.295 97 T C -0.284 174.190 174.700 -0.376 0.000 0.993 97 T CA -0.484 61.471 62.100 -0.242 0.000 0.979 97 T CB 0.799 69.460 68.868 -0.344 0.000 0.967 97 T HN 0.297 nan 8.240 nan 0.000 0.441 98 I N 3.549 123.826 120.570 -0.488 0.000 2.355 98 I HA 0.422 4.593 4.170 0.001 0.000 0.288 98 I C -0.887 174.851 176.117 -0.631 0.000 0.999 98 I CA -0.785 60.123 61.300 -0.653 0.000 1.163 98 I CB 1.044 38.607 38.000 -0.728 0.000 1.316 98 I HN 0.554 nan 8.210 nan 0.000 0.454 99 F N 6.157 125.912 119.950 -0.325 0.000 2.361 99 F HA 0.391 4.918 4.527 0.001 0.000 0.364 99 F C -0.077 175.541 175.800 -0.303 0.000 1.120 99 F CA -0.503 57.374 58.000 -0.204 0.000 1.102 99 F CB 0.598 39.559 39.000 -0.064 0.000 1.183 99 F HN 0.239 nan 8.300 nan 0.000 0.476 100 F N 2.738 122.697 119.950 0.014 0.000 2.438 100 F HA 0.346 4.874 4.527 0.001 0.000 0.360 100 F C 0.896 176.705 175.800 0.015 0.000 1.118 100 F CA -0.586 57.418 58.000 0.007 0.000 1.164 100 F CB 0.233 39.228 39.000 -0.009 0.000 1.131 100 F HN 0.503 nan 8.300 nan 0.000 0.527 101 K N 2.393 122.886 120.400 0.155 0.000 2.491 101 K HA 0.003 4.323 4.320 0.001 0.000 0.279 101 K C 0.702 177.349 176.600 0.077 0.000 1.026 101 K CA 0.522 56.862 56.287 0.087 0.000 1.070 101 K CB -0.542 31.986 32.500 0.046 0.000 0.887 101 K HN 0.827 nan 8.250 nan 0.000 0.481 102 D N -0.061 120.359 120.400 0.033 0.000 2.870 102 D HA -0.147 4.494 4.640 0.001 0.000 0.228 102 D C -0.169 176.135 176.300 0.007 0.000 1.147 102 D CA 1.867 55.874 54.000 0.013 0.000 0.757 102 D CB -0.785 40.026 40.800 0.018 0.000 1.091 102 D HN 0.870 nan 8.370 nan 0.000 0.429 103 D N -2.717 117.679 120.400 -0.006 0.000 3.309 103 D HA 0.573 5.214 4.640 0.001 0.000 0.335 103 D C 0.796 176.926 176.300 -0.283 0.000 1.393 103 D CA 0.282 54.233 54.000 -0.081 0.000 0.963 103 D CB 0.258 41.061 40.800 0.005 0.000 1.431 103 D HN 0.085 nan 8.370 nan 0.000 0.583 104 G N -0.796 107.508 108.800 -0.827 0.000 2.516 104 G HA2 0.495 4.456 3.960 0.001 0.000 0.276 104 G HA3 0.495 4.456 3.960 0.001 0.000 0.276 104 G C -0.469 173.787 174.900 -1.074 0.000 1.390 104 G CA -0.108 44.032 45.100 -1.600 0.000 1.050 104 G HN 0.709 nan 8.290 nan 0.000 0.519 105 N N -3.286 114.920 118.700 -0.822 0.000 2.396 105 N HA 0.463 5.204 4.740 0.001 0.000 0.275 105 N C -1.949 173.759 175.510 0.331 0.000 1.218 105 N CA -0.836 52.160 53.050 -0.090 0.000 0.812 105 N CB 1.495 39.845 38.487 -0.229 0.000 1.592 105 N HN 0.338 nan 8.380 nan 0.000 0.480 106 Y N -0.629 119.834 120.300 0.272 0.000 2.387 106 Y HA 0.657 5.207 4.550 0.001 0.000 0.336 106 Y C -0.065 175.814 175.900 -0.036 0.000 1.067 106 Y CA -1.071 57.136 58.100 0.179 0.000 1.114 106 Y CB 1.862 40.435 38.460 0.188 0.000 1.208 106 Y HN 0.430 nan 8.280 nan 0.000 0.458 107 K N 1.151 121.640 120.400 0.148 0.000 2.345 107 K HA 0.792 5.112 4.320 0.001 0.000 0.255 107 K C -0.665 175.956 176.600 0.035 0.000 0.934 107 K CA -0.783 55.523 56.287 0.031 0.000 0.801 107 K CB 1.670 34.174 32.500 0.007 0.000 1.137 107 K HN 0.878 nan 8.250 nan 0.000 0.424 108 T N -0.259 114.313 114.554 0.029 0.000 2.906 108 T HA 0.652 5.003 4.350 0.001 0.000 0.295 108 T C -0.565 174.163 174.700 0.048 0.000 1.061 108 T CA -1.031 61.086 62.100 0.028 0.000 1.000 108 T CB 1.786 70.673 68.868 0.032 0.000 1.103 108 T HN 0.519 nan 8.240 nan 0.000 0.486 109 R N 0.835 121.364 120.500 0.048 0.000 2.514 109 R HA 0.734 5.075 4.340 0.001 0.000 0.296 109 R C -1.518 174.831 176.300 0.081 0.000 1.012 109 R CA -0.539 55.602 56.100 0.069 0.000 0.897 109 R CB 1.428 31.761 30.300 0.055 0.000 1.184 109 R HN 1.080 nan 8.270 nan 0.000 0.440 110 A N 3.301 126.190 122.820 0.116 0.000 2.527 110 A HA 0.594 4.915 4.320 0.001 0.000 0.293 110 A C -1.423 176.242 177.584 0.135 0.000 1.117 110 A CA -0.768 51.342 52.037 0.122 0.000 0.723 110 A CB 1.971 21.061 19.000 0.151 0.000 1.313 110 A HN 0.744 nan 8.150 nan 0.000 0.411 111 E N 0.094 120.352 120.200 0.097 0.000 2.218 111 E HA 0.458 4.809 4.350 0.001 0.000 0.263 111 E C -1.648 174.949 176.600 -0.006 0.000 0.879 111 E CA -0.606 55.830 56.400 0.060 0.000 0.762 111 E CB 2.336 32.063 29.700 0.046 0.000 1.166 111 E HN 0.552 nan 8.360 nan 0.000 0.415 112 V N 4.751 124.583 119.914 -0.137 0.000 2.378 112 V HA 0.658 4.779 4.120 0.001 0.000 0.288 112 V C -0.995 174.896 176.094 -0.338 0.000 1.016 112 V CA -0.113 62.019 62.300 -0.280 0.000 0.840 112 V CB 0.777 32.412 31.823 -0.314 0.000 0.994 112 V HN 0.732 nan 8.190 nan 0.000 0.431 113 K N 4.607 124.882 120.400 -0.207 0.000 2.615 113 K HA 0.412 4.733 4.320 0.001 0.000 0.291 113 K C -1.755 174.751 176.600 -0.157 0.000 1.017 113 K CA -0.817 55.390 56.287 -0.133 0.000 0.882 113 K CB 1.299 33.785 32.500 -0.023 0.000 1.522 113 K HN 0.409 nan 8.250 nan 0.000 0.412 114 F N 0.976 120.911 119.950 -0.025 0.000 2.443 114 F HA 0.338 4.865 4.527 0.001 0.000 0.353 114 F C 0.806 176.596 175.800 -0.016 0.000 1.101 114 F CA 0.847 58.832 58.000 -0.025 0.000 1.226 114 F CB 1.324 40.292 39.000 -0.053 0.000 1.140 114 F HN 0.786 nan 8.300 nan 0.000 0.557 115 E N 2.979 123.275 120.200 0.161 0.000 2.593 115 E HA 0.547 4.898 4.350 0.001 0.000 0.232 115 E C 0.430 177.099 176.600 0.115 0.000 1.026 115 E CA -0.342 56.120 56.400 0.103 0.000 0.772 115 E CB 0.466 30.195 29.700 0.049 0.000 1.310 115 E HN 1.127 nan 8.360 nan 0.000 0.413 116 G N 0.837 109.708 108.800 0.118 0.000 2.527 116 G HA2 -0.378 3.582 3.960 0.001 0.000 0.262 116 G HA3 -0.378 3.582 3.960 0.001 0.000 0.262 116 G C 1.176 176.157 174.900 0.135 0.000 1.153 116 G CA 1.275 46.426 45.100 0.085 0.000 0.954 116 G HN 1.445 nan 8.290 nan 0.000 0.552 117 D N -0.853 119.619 120.400 0.120 0.000 2.350 117 D HA 0.524 5.165 4.640 0.001 0.000 0.213 117 D C 1.248 177.700 176.300 0.253 0.000 1.031 117 D CA 1.889 55.978 54.000 0.147 0.000 0.861 117 D CB -0.269 40.570 40.800 0.065 0.000 0.926 117 D HN 1.681 nan 8.370 nan 0.000 0.520 118 T N 0.857 115.524 114.554 0.188 0.000 2.767 118 T HA 0.477 4.827 4.350 0.001 0.000 0.288 118 T C -0.003 174.667 174.700 -0.050 0.000 0.963 118 T CA -0.697 61.456 62.100 0.089 0.000 1.019 118 T CB 0.949 69.841 68.868 0.040 0.000 0.923 118 T HN 0.275 nan 8.240 nan 0.000 0.468 119 L N 5.573 126.669 121.223 -0.212 0.000 2.315 119 L HA 0.514 4.855 4.340 0.001 0.000 0.283 119 L C -0.818 175.965 176.870 -0.145 0.000 1.089 119 L CA -0.057 54.513 54.840 -0.451 0.000 0.833 119 L CB 0.100 41.972 42.059 -0.312 0.000 1.170 119 L HN 0.436 nan 8.230 nan 0.000 0.442 120 V N 5.309 125.135 119.914 -0.146 0.000 2.628 120 V HA 0.417 4.537 4.120 0.001 0.000 0.306 120 V C -0.169 175.914 176.094 -0.019 0.000 1.045 120 V CA -0.887 61.387 62.300 -0.044 0.000 0.905 120 V CB 2.121 33.928 31.823 -0.026 0.000 0.997 120 V HN 0.814 nan 8.190 nan 0.000 0.436 121 N N 3.321 122.048 118.700 0.045 0.000 2.573 121 N HA 0.385 5.126 4.740 0.001 0.000 0.262 121 N C -0.769 174.807 175.510 0.109 0.000 1.029 121 N CA -0.465 52.638 53.050 0.087 0.000 0.882 121 N CB 0.982 39.563 38.487 0.156 0.000 1.204 121 N HN 0.605 nan 8.380 nan 0.000 0.519 122 R N 3.072 123.622 120.500 0.085 0.000 2.338 122 R HA 0.593 4.934 4.340 0.001 0.000 0.317 122 R C -0.539 175.816 176.300 0.092 0.000 0.968 122 R CA -0.564 55.587 56.100 0.085 0.000 0.849 122 R CB 1.141 31.475 30.300 0.057 0.000 1.128 122 R HN 0.514 nan 8.270 nan 0.000 0.448 123 I N 1.105 121.734 120.570 0.100 0.000 2.608 123 I HA 0.397 4.568 4.170 0.001 0.000 0.295 123 I C 0.039 176.175 176.117 0.032 0.000 1.049 123 I CA -0.683 60.666 61.300 0.082 0.000 1.063 123 I CB 2.206 40.278 38.000 0.121 0.000 1.248 123 I HN 0.560 nan 8.210 nan 0.000 0.424 124 E N 5.871 126.077 120.200 0.009 0.000 2.176 124 E HA 0.781 5.131 4.350 0.001 0.000 0.267 124 E C -1.529 175.039 176.600 -0.054 0.000 0.893 124 E CA -0.647 55.734 56.400 -0.032 0.000 0.761 124 E CB 2.262 31.951 29.700 -0.020 0.000 1.133 124 E HN 0.685 nan 8.360 nan 0.000 0.409 125 L N 0.748 121.900 121.223 -0.117 0.000 2.410 125 L HA 0.887 5.228 4.340 0.001 0.000 0.270 125 L C -0.282 176.510 176.870 -0.130 0.000 0.983 125 L CA -0.651 54.105 54.840 -0.140 0.000 0.822 125 L CB 1.851 43.764 42.059 -0.244 0.000 1.285 125 L HN 0.680 nan 8.230 nan 0.000 0.409 126 K N 3.074 123.449 120.400 -0.041 0.000 2.463 126 K HA 0.819 5.140 4.320 0.001 0.000 0.255 126 K C -0.492 176.194 176.600 0.144 0.000 0.942 126 K CA -0.027 56.271 56.287 0.019 0.000 0.814 126 K CB 1.809 34.324 32.500 0.026 0.000 1.122 126 K HN 0.864 nan 8.250 nan 0.000 0.425 127 G N 1.537 110.468 108.800 0.219 0.000 2.461 127 G HA2 0.777 4.738 3.960 0.001 0.000 0.323 127 G HA3 0.777 4.738 3.960 0.001 0.000 0.323 127 G C -0.208 174.992 174.900 0.500 0.000 1.229 127 G CA -0.527 44.888 45.100 0.526 0.000 0.941 127 G HN 1.280 nan 8.290 nan 0.000 0.477 128 I N -1.770 119.103 120.570 0.505 0.000 3.279 128 I HA 0.657 4.827 4.170 0.001 0.000 0.315 128 I C -0.638 175.472 176.117 -0.012 0.000 1.187 128 I CA -1.027 60.435 61.300 0.270 0.000 0.953 128 I CB 2.534 40.601 38.000 0.113 0.000 1.279 128 I HN 0.443 nan 8.210 nan 0.000 0.465 129 D N 0.624 121.029 120.400 0.009 0.000 2.911 129 D HA -0.206 4.434 4.640 0.001 0.000 0.227 129 D C -0.589 175.587 176.300 -0.208 0.000 1.164 129 D CA 1.197 55.138 54.000 -0.099 0.000 0.782 129 D CB -1.459 39.261 40.800 -0.133 0.000 1.094 129 D HN 0.420 nan 8.370 nan 0.000 0.425 130 F N 0.754 120.704 119.950 -0.001 0.000 2.418 130 F HA 0.198 4.725 4.527 0.001 0.000 0.341 130 F C 1.645 177.427 175.800 -0.030 0.000 1.120 130 F CA -0.145 57.831 58.000 -0.039 0.000 1.232 130 F CB 0.590 39.542 39.000 -0.081 0.000 1.175 130 F HN -0.377 nan 8.300 nan 0.000 0.569 131 K N 2.852 123.322 120.400 0.116 0.000 2.339 131 K HA 0.037 4.358 4.320 0.001 0.000 0.286 131 K C 0.912 177.555 176.600 0.072 0.000 1.050 131 K CA -0.329 55.997 56.287 0.064 0.000 0.956 131 K CB 0.724 33.242 32.500 0.030 0.000 0.990 131 K HN 0.561 nan 8.250 nan 0.000 0.475 132 E N 1.593 121.829 120.200 0.060 0.000 2.171 132 E HA -0.230 4.120 4.350 0.001 0.000 0.197 132 E C 0.244 176.859 176.600 0.026 0.000 0.997 132 E CA 1.553 57.983 56.400 0.051 0.000 0.810 132 E CB 0.083 29.813 29.700 0.049 0.000 0.738 132 E HN 0.551 nan 8.360 nan 0.000 0.467 133 D N -0.237 120.174 120.400 0.019 0.000 2.643 133 D HA 0.185 4.826 4.640 0.001 0.000 0.244 133 D C 0.113 176.414 176.300 0.001 0.000 1.257 133 D CA -0.069 53.936 54.000 0.008 0.000 0.831 133 D CB 0.189 40.996 40.800 0.012 0.000 1.043 133 D HN 0.057 nan 8.370 nan 0.000 0.488 134 G N -0.397 108.401 108.800 -0.003 0.000 2.621 134 G HA2 -0.041 3.919 3.960 0.001 0.000 0.271 134 G HA3 -0.041 3.919 3.960 0.001 0.000 0.271 134 G C 1.162 176.038 174.900 -0.041 0.000 1.236 134 G CA -0.421 44.675 45.100 -0.006 0.000 0.958 134 G HN 0.094 nan 8.290 nan 0.000 0.512 135 N N -0.698 117.981 118.700 -0.036 0.000 2.205 135 N HA -0.111 4.630 4.740 0.001 0.000 0.186 135 N C 2.102 177.523 175.510 -0.148 0.000 1.015 135 N CA 0.820 53.838 53.050 -0.054 0.000 0.862 135 N CB -0.116 38.362 38.487 -0.014 0.000 0.986 135 N HN 0.424 nan 8.380 nan 0.000 0.429 136 I N 0.657 121.097 120.570 -0.217 0.000 2.185 136 I HA -0.123 4.048 4.170 0.001 0.000 0.235 136 I C 2.266 178.080 176.117 -0.506 0.000 1.069 136 I CA 0.594 61.648 61.300 -0.409 0.000 1.354 136 I CB -0.466 37.200 38.000 -0.555 0.000 1.093 136 I HN -0.028 nan 8.210 nan 0.000 0.411 137 L N 0.285 121.295 121.223 -0.356 0.000 2.083 137 L HA -0.129 4.212 4.340 0.001 0.000 0.209 137 L C 2.309 179.017 176.870 -0.269 0.000 1.083 137 L CA 1.487 56.128 54.840 -0.330 0.000 0.752 137 L CB -1.100 40.881 42.059 -0.130 0.000 0.899 137 L HN 0.441 nan 8.230 nan 0.000 0.433 138 G N -2.662 106.045 108.800 -0.155 0.000 2.776 138 G HA2 -0.137 3.824 3.960 0.001 0.000 0.209 138 G HA3 -0.137 3.824 3.960 0.001 0.000 0.209 138 G C 0.351 175.255 174.900 0.006 0.000 1.145 138 G CA -0.169 44.903 45.100 -0.047 0.000 0.791 138 G HN 0.576 nan 8.290 nan 0.000 0.530 139 H N -0.389 118.621 119.070 -0.100 0.000 2.677 139 H HA -0.113 4.444 4.556 0.001 0.000 0.321 139 H C 0.606 175.908 175.328 -0.043 0.000 1.171 139 H CA 1.352 57.347 56.048 -0.087 0.000 1.139 139 H CB -1.226 28.485 29.762 -0.086 0.000 1.515 139 H HN 0.537 nan 8.280 nan 0.000 0.423 140 K N 0.676 121.087 120.400 0.017 0.000 2.500 140 K HA 0.280 4.601 4.320 0.001 0.000 0.206 140 K C 0.737 177.364 176.600 0.045 0.000 1.034 140 K CA 0.007 56.315 56.287 0.035 0.000 1.179 140 K CB 1.039 33.550 32.500 0.019 0.000 0.884 140 K HN 0.170 nan 8.250 nan 0.000 0.493 141 L N 1.789 123.045 121.223 0.055 0.000 2.307 141 L HA 0.235 4.576 4.340 0.001 0.000 0.282 141 L C 0.417 177.363 176.870 0.126 0.000 1.051 141 L CA -0.731 54.154 54.840 0.075 0.000 0.804 141 L CB 1.215 43.291 42.059 0.028 0.000 1.197 141 L HN 0.128 nan 8.230 nan 0.000 0.431 142 E N 0.923 121.198 120.200 0.126 0.000 2.404 142 E HA -0.054 4.297 4.350 0.001 0.000 0.261 142 E C -0.984 175.746 176.600 0.218 0.000 1.074 142 E CA -0.164 56.327 56.400 0.150 0.000 0.917 142 E CB 0.666 30.436 29.700 0.117 0.000 0.965 142 E HN 0.339 nan 8.360 nan 0.000 0.433 143 Y N 4.241 124.603 120.300 0.104 0.000 2.667 143 Y HA 0.082 4.633 4.550 0.001 0.000 0.340 143 Y C -0.756 175.226 175.900 0.137 0.000 1.303 143 Y CA -0.303 57.873 58.100 0.128 0.000 1.769 143 Y CB -0.927 37.590 38.460 0.095 0.000 1.804 143 Y HN 0.487 nan 8.280 nan 0.000 0.451 144 N N 0.813 119.540 118.700 0.044 0.000 3.243 144 N HA 0.392 5.132 4.740 0.001 0.000 0.280 144 N C -2.363 173.234 175.510 0.144 0.000 1.545 144 N CA -1.017 52.050 53.050 0.028 0.000 0.854 144 N CB 1.295 39.814 38.487 0.053 0.000 1.612 144 N HN 0.113 nan 8.380 nan 0.000 0.577 145 Y N -0.754 119.543 120.300 -0.004 0.000 2.482 145 Y HA 0.481 5.031 4.550 0.001 0.000 0.334 145 Y C -1.171 174.725 175.900 -0.006 0.000 1.091 145 Y CA -0.742 57.387 58.100 0.047 0.000 1.027 145 Y CB 1.791 40.284 38.460 0.055 0.000 1.306 145 Y HN 0.580 nan 8.280 nan 0.000 0.446 146 N N 1.553 120.173 118.700 -0.134 0.000 2.491 146 N HA 0.441 5.182 4.740 0.001 0.000 0.279 146 N C -1.132 174.156 175.510 -0.369 0.000 1.236 146 N CA -0.279 52.614 53.050 -0.261 0.000 0.982 146 N CB 1.151 39.397 38.487 -0.401 0.000 1.194 146 N HN 0.515 nan 8.380 nan 0.000 0.582 147 c N 0.223 118.524 118.600 -0.500 0.000 2.466 147 c HA 0.469 5.040 4.570 0.001 0.000 0.379 147 c C -0.006 173.686 174.090 -0.663 0.000 1.251 147 c CA -0.241 55.834 56.329 -0.423 0.000 2.263 147 c CB -0.899 41.324 42.510 -0.479 0.000 2.511 147 c HN 0.660 nan 8.230 nan 0.000 0.573 148 H N -0.252 118.827 119.070 0.016 0.000 2.996 148 H HA 0.323 4.880 4.556 0.001 0.000 0.368 148 H C -0.859 174.481 175.328 0.020 0.000 1.185 148 H CA -0.462 55.581 56.048 -0.009 0.000 1.160 148 H CB 0.829 30.560 29.762 -0.052 0.000 1.820 148 H HN 0.619 nan 8.280 nan 0.000 0.547 149 N N 0.879 119.638 118.700 0.098 0.000 2.422 149 N HA 0.312 5.053 4.740 0.001 0.000 0.264 149 N C -1.028 174.215 175.510 -0.444 0.000 1.063 149 N CA -0.431 52.541 53.050 -0.131 0.000 0.959 149 N CB 1.374 39.648 38.487 -0.354 0.000 1.087 149 N HN 0.120 nan 8.380 nan 0.000 0.483 150 V N 4.093 123.753 119.914 -0.424 0.000 2.334 150 V HA 0.152 4.273 4.120 0.001 0.000 0.267 150 V C -0.602 175.282 176.094 -0.349 0.000 1.040 150 V CA -0.571 61.461 62.300 -0.447 0.000 0.866 150 V CB -0.667 30.854 31.823 -0.503 0.000 1.019 150 V HN 0.552 nan 8.190 nan 0.000 0.468 151 Y N 5.276 125.625 120.300 0.083 0.000 2.377 151 Y HA 0.503 5.054 4.550 0.001 0.000 0.330 151 Y C 0.404 176.305 175.900 0.002 0.000 1.108 151 Y CA -0.277 57.847 58.100 0.039 0.000 1.308 151 Y CB 0.532 38.995 38.460 0.007 0.000 1.216 151 Y HN 0.425 nan 8.280 nan 0.000 0.518 152 I N 5.406 125.985 120.570 0.014 0.000 2.509 152 I HA 0.467 4.637 4.170 0.001 0.000 0.293 152 I C -0.772 175.304 176.117 -0.068 0.000 1.020 152 I CA -0.996 60.241 61.300 -0.105 0.000 1.088 152 I CB 1.594 39.364 38.000 -0.384 0.000 1.267 152 I HN 0.580 nan 8.210 nan 0.000 0.430 153 M N 4.893 124.476 119.600 -0.028 0.000 2.550 153 M HA 0.835 5.316 4.480 0.001 0.000 0.292 153 M C -0.717 175.561 176.300 -0.036 0.000 1.221 153 M CA -0.516 54.783 55.300 -0.001 0.000 0.873 153 M CB 1.696 34.314 32.600 0.030 0.000 1.727 153 M HN 0.421 nan 8.290 nan 0.000 0.459 154 A N 0.370 123.187 122.820 -0.005 0.000 2.371 154 A HA 0.538 4.858 4.320 0.001 0.000 0.257 154 A C -0.666 176.894 177.584 -0.041 0.000 1.089 154 A CA -0.159 51.858 52.037 -0.033 0.000 0.794 154 A CB 0.112 19.124 19.000 0.021 0.000 1.029 154 A HN 0.833 nan 8.150 nan 0.000 0.488 155 D N 1.237 121.595 120.400 -0.070 0.000 2.434 155 D HA 0.276 4.917 4.640 0.001 0.000 0.275 155 D C 0.832 177.115 176.300 -0.028 0.000 1.172 155 D CA -0.290 53.681 54.000 -0.049 0.000 0.916 155 D CB 0.450 41.206 40.800 -0.073 0.000 1.041 155 D HN 0.519 nan 8.370 nan 0.000 0.501 156 K N 1.103 121.499 120.400 -0.006 0.000 2.044 156 K HA -0.236 4.085 4.320 0.001 0.000 0.210 156 K C 1.740 178.345 176.600 0.009 0.000 1.049 156 K CA 1.291 57.583 56.287 0.007 0.000 0.927 156 K CB 0.124 32.633 32.500 0.015 0.000 0.713 156 K HN 0.374 nan 8.250 nan 0.000 0.443 157 Q N 0.795 120.598 119.800 0.005 0.000 2.197 157 Q HA -0.214 4.127 4.340 0.001 0.000 0.207 157 Q C 1.887 177.893 176.000 0.010 0.000 0.984 157 Q CA 2.320 58.128 55.803 0.008 0.000 0.869 157 Q CB 0.043 28.784 28.738 0.006 0.000 0.906 157 Q HN 0.281 nan 8.270 nan 0.000 0.426 158 K N 0.218 120.620 120.400 0.003 0.000 2.374 158 K HA 0.070 4.391 4.320 0.001 0.000 0.196 158 K C 0.514 177.125 176.600 0.018 0.000 1.023 158 K CA 0.604 56.896 56.287 0.007 0.000 1.103 158 K CB -0.316 nan 32.500 nan 0.000 0.848 158 K HN 0.573 nan 8.250 nan 0.000 0.528 159 N N -0.986 117.726 118.700 0.020 0.000 2.740 159 N HA -0.133 4.608 4.740 0.001 0.000 0.248 159 N C 0.162 175.712 175.510 0.066 0.000 1.062 159 N CA 1.235 54.315 53.050 0.050 0.000 0.704 159 N CB -1.454 37.074 38.487 0.067 0.000 0.968 159 N HN 0.882 nan 8.380 nan 0.000 0.547 160 G N -1.147 107.622 108.800 -0.052 0.000 2.677 160 G HA2 0.656 4.617 3.960 0.001 0.000 0.283 160 G HA3 0.656 4.617 3.960 0.001 0.000 0.283 160 G C -0.834 173.790 174.900 -0.459 0.000 1.221 160 G CA -0.312 44.612 45.100 -0.294 0.000 0.851 160 G HN 0.624 nan 8.290 nan 0.000 0.504 161 I N -3.547 116.624 120.570 -0.667 0.000 2.892 161 I HA 0.952 5.123 4.170 0.001 0.000 0.306 161 I C -0.208 175.754 176.117 -0.257 0.000 1.078 161 I CA -1.361 59.661 61.300 -0.464 0.000 1.032 161 I CB 2.072 39.684 38.000 -0.647 0.000 1.229 161 I HN 0.777 nan 8.210 nan 0.000 0.435 162 K N 3.303 123.624 120.400 -0.131 0.000 2.323 162 K HA 0.803 5.124 4.320 0.001 0.000 0.259 162 K C -1.291 175.314 176.600 0.009 0.000 0.947 162 K CA -0.599 55.667 56.287 -0.034 0.000 0.819 162 K CB 1.589 34.093 32.500 0.006 0.000 1.109 162 K HN 0.554 nan 8.250 nan 0.000 0.429 163 V N 0.764 120.718 119.914 0.066 0.000 2.604 163 V HA 0.850 4.970 4.120 0.001 0.000 0.305 163 V C 0.163 176.362 176.094 0.176 0.000 1.043 163 V CA -0.597 61.792 62.300 0.148 0.000 0.888 163 V CB 1.442 33.386 31.823 0.202 0.000 0.995 163 V HN 1.168 nan 8.190 nan 0.000 0.429 164 N N 3.031 121.874 118.700 0.239 0.000 2.287 164 N HA 0.919 5.660 4.740 0.001 0.000 0.289 164 N C -1.049 174.656 175.510 0.324 0.000 1.066 164 N CA -0.368 52.741 53.050 0.098 0.000 0.841 164 N CB 2.491 41.002 38.487 0.041 0.000 1.599 164 N HN 1.013 nan 8.380 nan 0.000 0.476 165 F N -1.723 118.183 119.950 -0.073 0.000 2.807 165 F HA 0.687 5.215 4.527 0.001 0.000 0.316 165 F C -0.963 174.755 175.800 -0.136 0.000 1.162 165 F CA -1.185 56.782 58.000 -0.055 0.000 0.910 165 F CB 1.495 40.432 39.000 -0.106 0.000 1.314 165 F HN 0.569 nan 8.300 nan 0.000 0.454 166 K N 2.427 122.852 120.400 0.041 0.000 2.450 166 K HA 0.572 4.893 4.320 0.001 0.000 0.257 166 K C -1.523 174.999 176.600 -0.130 0.000 0.953 166 K CA -0.673 55.569 56.287 -0.075 0.000 0.844 166 K CB 1.087 33.584 32.500 -0.005 0.000 1.103 166 K HN 0.639 nan 8.250 nan 0.000 0.429 167 I N 3.862 124.244 120.570 -0.313 0.000 2.472 167 I HA 0.241 4.411 4.170 0.001 0.000 0.290 167 I C 0.218 176.080 176.117 -0.424 0.000 1.016 167 I CA -0.538 60.350 61.300 -0.687 0.000 1.348 167 I CB 1.335 38.931 38.000 -0.674 0.000 1.417 167 I HN 0.583 nan 8.210 nan 0.000 0.521 168 R N 5.291 125.659 120.500 -0.219 0.000 2.275 168 R HA 0.317 4.658 4.340 0.001 0.000 0.326 168 R C -0.769 175.412 176.300 -0.199 0.000 0.973 168 R CA -0.523 55.521 56.100 -0.093 0.000 0.854 168 R CB 0.667 30.995 30.300 0.046 0.000 1.156 168 R HN 0.430 nan 8.270 nan 0.000 0.487 169 H N 2.258 121.319 119.070 -0.014 0.000 2.640 169 H HA 0.144 4.700 4.556 0.001 0.000 0.297 169 H C -0.209 175.125 175.328 0.010 0.000 1.073 169 H CA -0.558 55.480 56.048 -0.018 0.000 1.305 169 H CB 0.716 30.513 29.762 0.058 0.000 1.404 169 H HN 0.518 nan 8.280 nan 0.000 0.459 170 N N 3.524 122.291 118.700 0.111 0.000 2.454 170 N HA 0.042 4.783 4.740 0.001 0.000 0.260 170 N C 0.027 175.594 175.510 0.096 0.000 1.218 170 N CA 0.049 53.147 53.050 0.080 0.000 0.904 170 N CB 1.134 39.652 38.487 0.052 0.000 1.065 170 N HN 0.412 nan 8.380 nan 0.000 0.462 171 I N 1.898 122.513 120.570 0.076 0.000 2.353 171 I HA 0.005 4.175 4.170 0.001 0.000 0.293 171 I C 1.502 177.653 176.117 0.057 0.000 0.992 171 I CA -0.238 61.102 61.300 0.067 0.000 1.268 171 I CB 1.626 39.660 38.000 0.057 0.000 1.387 171 I HN 0.608 nan 8.210 nan 0.000 0.478 172 E N 4.039 124.274 120.200 0.059 0.000 2.097 172 E HA -0.250 4.101 4.350 0.001 0.000 0.196 172 E C 1.755 178.379 176.600 0.041 0.000 1.000 172 E CA 2.284 58.716 56.400 0.054 0.000 0.804 172 E CB -0.091 29.644 29.700 0.058 0.000 0.740 172 E HN 0.825 nan 8.360 nan 0.000 0.454 173 D N -1.818 118.604 120.400 0.037 0.000 2.120 173 D HA -0.096 4.545 4.640 0.001 0.000 0.191 173 D C 1.786 178.103 176.300 0.028 0.000 0.994 173 D CA 2.325 56.342 54.000 0.029 0.000 0.838 173 D CB -0.720 nan 40.800 nan 0.000 0.976 173 D HN 0.392 nan 8.370 nan 0.000 0.447 174 G N -2.860 105.958 108.800 0.030 0.000 3.755 174 G HA2 0.472 4.433 3.960 0.001 0.000 0.180 174 G HA3 0.472 4.433 3.960 0.001 0.000 0.180 174 G C 1.171 176.087 174.900 0.027 0.000 1.374 174 G CA 1.267 46.382 45.100 0.026 0.000 0.860 174 G HN 1.019 nan 8.290 nan 0.000 0.743 175 S N -0.372 115.346 115.700 0.030 0.000 2.430 175 S HA 0.822 5.293 4.470 0.001 0.000 0.246 175 S C -0.140 174.484 174.600 0.040 0.000 1.155 175 S CA 0.023 58.241 58.200 0.030 0.000 1.054 175 S CB 0.448 63.663 63.200 0.026 0.000 1.154 175 S HN 0.673 nan 8.310 nan 0.000 0.482 176 V N 1.431 121.371 119.914 0.043 0.000 2.656 176 V HA 0.549 4.670 4.120 0.001 0.000 0.307 176 V C -0.918 175.222 176.094 0.077 0.000 1.051 176 V CA -0.520 61.814 62.300 0.057 0.000 0.893 176 V CB 1.526 33.370 31.823 0.035 0.000 0.999 176 V HN 0.795 nan 8.190 nan 0.000 0.426 177 Q N 4.085 123.959 119.800 0.124 0.000 2.368 177 Q HA 0.568 4.909 4.340 0.001 0.000 0.256 177 Q C -1.260 174.845 176.000 0.175 0.000 0.980 177 Q CA -0.073 55.830 55.803 0.167 0.000 0.887 177 Q CB 1.061 29.925 28.738 0.210 0.000 1.221 177 Q HN 0.693 nan 8.270 nan 0.000 0.458 178 L N 2.551 123.839 121.223 0.107 0.000 2.395 178 L HA 0.774 5.115 4.340 0.001 0.000 0.269 178 L C -0.179 176.714 176.870 0.039 0.000 1.133 178 L CA -0.904 53.962 54.840 0.043 0.000 0.812 178 L CB 1.263 43.330 42.059 0.014 0.000 1.125 178 L HN 0.770 nan 8.230 nan 0.000 0.452 179 A N 2.023 124.799 122.820 -0.075 0.000 2.375 179 A HA 0.404 4.725 4.320 0.001 0.000 0.291 179 A C -1.059 176.416 177.584 -0.181 0.000 1.160 179 A CA -0.702 51.163 52.037 -0.287 0.000 0.747 179 A CB 0.613 19.310 19.000 -0.505 0.000 1.170 179 A HN 0.653 nan 8.150 nan 0.000 0.458 180 D N 2.017 122.323 120.400 -0.157 0.000 2.277 180 D HA 0.318 4.958 4.640 0.001 0.000 0.249 180 D C -0.718 175.380 176.300 -0.337 0.000 1.134 180 D CA 0.481 54.392 54.000 -0.148 0.000 0.863 180 D CB 0.825 41.636 40.800 0.019 0.000 1.143 180 D HN 0.561 nan 8.370 nan 0.000 0.458 181 H N 1.679 120.254 119.070 -0.824 0.000 2.488 181 H HA 0.263 4.820 4.556 0.001 0.000 0.322 181 H C -0.727 173.967 175.328 -1.056 0.000 1.078 181 H CA -0.217 55.285 56.048 -0.909 0.000 1.260 181 H CB 0.417 29.300 29.762 -1.464 0.000 1.425 181 H HN 0.273 nan 8.280 nan 0.000 0.471 182 Y N 1.729 121.971 120.300 -0.097 0.000 2.328 182 Y HA 0.292 4.843 4.550 0.001 0.000 0.333 182 Y C 0.176 176.076 175.900 0.000 0.000 0.958 182 Y CA -0.640 57.454 58.100 -0.009 0.000 1.167 182 Y CB 1.380 39.874 38.460 0.057 0.000 1.151 182 Y HN 0.560 nan 8.280 nan 0.000 0.470 183 Q N 2.111 121.980 119.800 0.116 0.000 2.372 183 Q HA 0.800 5.141 4.340 0.001 0.000 0.273 183 Q C -1.577 174.481 176.000 0.096 0.000 1.078 183 Q CA -0.734 55.143 55.803 0.123 0.000 0.806 183 Q CB 2.063 30.908 28.738 0.177 0.000 1.332 183 Q HN 0.765 nan 8.270 nan 0.000 0.435 184 Q N 2.045 121.890 119.800 0.075 0.000 2.347 184 Q HA 0.614 4.955 4.340 0.001 0.000 0.271 184 Q C -1.793 174.206 176.000 -0.001 0.000 1.064 184 Q CA -0.757 55.056 55.803 0.016 0.000 0.800 184 Q CB 1.829 30.578 28.738 0.019 0.000 1.304 184 Q HN 0.819 nan 8.270 nan 0.000 0.438 185 N N 0.618 119.242 118.700 -0.127 0.000 2.295 185 N HA 0.770 5.511 4.740 0.001 0.000 0.293 185 N C -1.030 174.383 175.510 -0.162 0.000 1.040 185 N CA -0.183 52.784 53.050 -0.138 0.000 0.840 185 N CB 2.503 40.761 38.487 -0.383 0.000 1.468 185 N HN 0.842 nan 8.380 nan 0.000 0.478 186 T N -1.599 113.024 114.554 0.114 0.000 2.916 186 T HA 0.605 4.956 4.350 0.001 0.000 0.305 186 T C -3.134 171.786 174.700 0.368 0.000 1.119 186 T CA -2.219 60.005 62.100 0.206 0.000 1.008 186 T CB 2.081 71.015 68.868 0.109 0.000 1.129 186 T HN 0.063 nan 8.240 nan 0.000 0.480 187 P HA 0.343 nan 4.420 nan 0.000 0.268 187 P C 0.462 177.874 177.300 0.187 0.000 1.204 187 P CA -0.379 62.885 63.100 0.273 0.000 0.768 187 P CB 0.688 32.497 31.700 0.183 0.000 0.842 188 I N 1.268 121.934 120.570 0.160 0.000 2.400 188 I HA 0.026 4.197 4.170 0.001 0.000 0.248 188 I C 1.668 177.834 176.117 0.081 0.000 1.109 188 I CA 0.882 62.250 61.300 0.113 0.000 1.425 188 I CB -0.523 37.535 38.000 0.095 0.000 1.094 188 I HN 0.433 nan 8.210 nan 0.000 0.425 189 G N -0.274 108.568 108.800 0.070 0.000 2.651 189 G HA2 0.217 4.177 3.960 0.001 0.000 0.260 189 G HA3 0.217 4.177 3.960 0.001 0.000 0.260 189 G C 0.411 175.338 174.900 0.045 0.000 1.216 189 G CA 0.424 45.553 45.100 0.048 0.000 0.913 189 G HN 0.363 nan 8.290 nan 0.000 0.535 190 D N -0.816 119.604 120.400 0.032 0.000 2.349 190 D HA 0.424 5.064 4.640 0.001 0.000 0.214 190 D C 1.263 177.575 176.300 0.021 0.000 1.063 190 D CA 0.533 54.550 54.000 0.029 0.000 0.847 190 D CB -0.001 40.814 40.800 0.024 0.000 0.933 190 D HN 0.742 nan 8.370 nan 0.000 0.513 191 G N 0.580 109.390 108.800 0.015 0.000 2.653 191 G HA2 0.499 4.460 3.960 0.001 0.000 0.265 191 G HA3 0.499 4.460 3.960 0.001 0.000 0.265 191 G C -2.412 172.491 174.900 0.004 0.000 1.237 191 G CA -0.550 44.553 45.100 0.004 0.000 0.946 191 G HN 0.252 nan 8.290 nan 0.000 0.522 192 P HA 0.449 nan 4.420 nan 0.000 0.294 192 P C -0.277 177.006 177.300 -0.028 0.000 1.294 192 P CA -0.528 62.568 63.100 -0.006 0.000 0.827 192 P CB 1.626 33.320 31.700 -0.010 0.000 0.992 193 V N 0.303 120.207 119.914 -0.017 0.000 3.158 193 V HA 0.551 4.672 4.120 0.001 0.000 0.315 193 V C -0.610 175.471 176.094 -0.022 0.000 1.148 193 V CA -1.223 61.039 62.300 -0.064 0.000 1.042 193 V CB 1.561 33.319 31.823 -0.108 0.000 1.101 193 V HN 0.115 nan 8.190 nan 0.000 0.448 194 L N 2.619 123.805 121.223 -0.061 0.000 2.312 194 L HA 0.442 4.782 4.340 0.001 0.000 0.287 194 L C -0.058 176.889 176.870 0.129 0.000 1.091 194 L CA 0.129 54.960 54.840 -0.015 0.000 0.846 194 L CB 0.257 42.249 42.059 -0.111 0.000 1.219 194 L HN 0.517 nan 8.230 nan 0.000 0.439 195 L N 6.934 128.221 121.223 0.106 0.000 2.295 195 L HA 0.359 4.700 4.340 0.001 0.000 0.288 195 L C -1.771 175.176 176.870 0.127 0.000 1.079 195 L CA -1.559 53.350 54.840 0.116 0.000 0.830 195 L CB 0.541 42.645 42.059 0.075 0.000 1.200 195 L HN 0.402 nan 8.230 nan 0.000 0.438 196 P HA 0.264 nan 4.420 nan 0.000 0.279 196 P C -0.894 176.597 177.300 0.318 0.000 1.276 196 P CA -0.612 62.716 63.100 0.379 0.000 0.801 196 P CB 1.193 33.171 31.700 0.463 0.000 1.127 197 D N -0.070 120.535 120.400 0.341 0.000 2.312 197 D HA 0.183 4.824 4.640 0.001 0.000 0.248 197 D C 0.187 176.571 176.300 0.140 0.000 1.086 197 D CA -0.109 53.965 54.000 0.123 0.000 0.948 197 D CB 0.077 40.871 40.800 -0.011 0.000 1.162 197 D HN 0.211 nan 8.370 nan 0.000 0.446 198 N N 1.638 120.406 118.700 0.114 0.000 2.353 198 N HA 0.040 4.780 4.740 0.001 0.000 0.248 198 N C 0.246 175.888 175.510 0.219 0.000 1.240 198 N CA 0.643 53.775 53.050 0.137 0.000 0.862 198 N CB 0.215 38.764 38.487 0.103 0.000 1.086 198 N HN 0.516 nan 8.380 nan 0.000 0.453 199 H N -1.087 118.061 119.070 0.131 0.000 2.954 199 H HA 0.382 4.939 4.556 0.001 0.000 0.262 199 H C -1.418 174.084 175.328 0.289 0.000 1.515 199 H CA -0.848 55.293 56.048 0.155 0.000 1.179 199 H CB 0.758 30.524 29.762 0.006 0.000 1.888 199 H HN 0.579 nan 8.280 nan 0.000 0.645 200 Y N -0.442 119.825 120.300 -0.055 0.000 2.624 200 Y HA 0.655 5.206 4.550 0.001 0.000 0.334 200 Y C -2.168 173.638 175.900 -0.157 0.000 1.155 200 Y CA -1.377 56.599 58.100 -0.206 0.000 1.046 200 Y CB 1.359 39.619 38.460 -0.333 0.000 1.316 200 Y HN 0.548 nan 8.280 nan 0.000 0.457 201 L N 2.941 124.090 121.223 -0.124 0.000 2.322 201 L HA 0.570 4.911 4.340 0.001 0.000 0.281 201 L C -0.678 176.091 176.870 -0.168 0.000 1.014 201 L CA -1.069 53.636 54.840 -0.225 0.000 0.815 201 L CB 1.883 43.826 42.059 -0.194 0.000 1.247 201 L HN 0.582 nan 8.230 nan 0.000 0.421 202 K N 2.097 122.336 120.400 -0.268 0.000 2.285 202 K HA 0.374 4.695 4.320 0.001 0.000 0.286 202 K C -0.180 176.360 176.600 -0.101 0.000 1.072 202 K CA -0.167 55.961 56.287 -0.266 0.000 0.913 202 K CB 1.384 33.386 32.500 -0.830 0.000 1.067 202 K HN 0.602 nan 8.250 nan 0.000 0.479 203 T N 1.689 116.315 114.554 0.119 0.000 2.876 203 T HA 0.497 4.847 4.350 0.001 0.000 0.289 203 T C -0.917 173.894 174.700 0.184 0.000 1.014 203 T CA -0.546 61.613 62.100 0.099 0.000 0.986 203 T CB 0.659 69.512 68.868 -0.025 0.000 1.021 203 T HN 0.621 nan 8.240 nan 0.000 0.458 204 c N 3.209 121.886 118.600 0.129 0.000 2.609 204 c HA 0.859 5.430 4.570 0.001 0.000 0.313 204 c C -0.444 173.687 174.090 0.069 0.000 1.175 204 c CA -0.707 55.684 56.329 0.102 0.000 1.434 204 c CB 1.495 44.063 42.510 0.097 0.000 2.005 204 c HN 1.006 nan 8.230 nan 0.000 0.471 205 S N 1.224 116.974 115.700 0.083 0.000 2.538 205 S HA 0.838 5.308 4.470 0.001 0.000 0.288 205 S C -0.678 173.941 174.600 0.032 0.000 1.108 205 S CA -0.465 57.740 58.200 0.008 0.000 0.971 205 S CB 1.754 64.852 63.200 -0.170 0.000 1.041 205 S HN 1.073 nan 8.310 nan 0.000 0.483 206 A N 3.301 126.121 122.820 0.000 0.000 2.287 206 A HA 0.747 5.068 4.320 0.001 0.000 0.317 206 A C -0.612 176.953 177.584 -0.031 0.000 1.220 206 A CA -0.704 51.333 52.037 0.000 0.000 0.835 206 A CB 0.246 19.250 19.000 0.006 0.000 1.180 206 A HN 0.814 nan 8.150 nan 0.000 0.500 207 L N 2.891 124.065 121.223 -0.082 0.000 2.295 207 L HA 0.669 5.010 4.340 0.001 0.000 0.285 207 L C 0.660 177.498 176.870 -0.053 0.000 1.035 207 L CA -0.307 54.418 54.840 -0.191 0.000 0.806 207 L CB 1.385 43.050 42.059 -0.657 0.000 1.214 207 L HN 0.887 nan 8.230 nan 0.000 0.426 208 S N 2.477 118.236 115.700 0.099 0.000 2.998 208 S HA 0.768 5.238 4.470 0.001 0.000 0.321 208 S C -0.947 173.784 174.600 0.218 0.000 1.171 208 S CA -0.909 57.425 58.200 0.223 0.000 0.882 208 S CB 2.460 65.725 63.200 0.108 0.000 1.301 208 S HN 0.521 nan 8.310 nan 0.000 0.629 209 K N 0.166 120.640 120.400 0.124 0.000 2.477 209 K HA 0.537 4.857 4.320 0.001 0.000 0.255 209 K C -2.148 174.577 176.600 0.208 0.000 0.952 209 K CA -0.472 55.881 56.287 0.109 0.000 0.826 209 K CB 1.834 34.300 32.500 -0.057 0.000 1.331 209 K HN 0.650 nan 8.250 nan 0.000 0.437 210 D N 2.836 123.485 120.400 0.415 0.000 2.396 210 D HA 0.204 4.845 4.640 0.001 0.000 0.225 210 D C -1.666 174.647 176.300 0.023 0.000 1.121 210 D CA -2.442 51.600 54.000 0.070 0.000 0.853 210 D CB 1.287 41.997 40.800 -0.150 0.000 1.043 210 D HN 0.139 nan 8.370 nan 0.000 0.500 211 P HA -0.171 nan 4.420 nan 0.000 0.216 211 P C 0.354 177.641 177.300 -0.021 0.000 1.154 211 P CA 0.940 64.045 63.100 0.008 0.000 0.865 211 P CB 0.036 31.736 31.700 0.000 0.000 0.789 212 N N -0.293 118.377 118.700 -0.050 0.000 2.410 212 N HA 0.111 4.852 4.740 0.001 0.000 0.231 212 N C 0.080 175.528 175.510 -0.104 0.000 1.172 212 N CA -0.075 52.937 53.050 -0.063 0.000 0.849 212 N CB -0.426 38.028 38.487 -0.056 0.000 1.116 212 N HN 0.345 nan 8.380 nan 0.000 0.485 213 E N 0.138 120.250 120.200 -0.146 0.000 2.218 213 E HA 0.521 4.872 4.350 0.001 0.000 0.263 213 E C 0.535 177.050 176.600 -0.141 0.000 0.879 213 E CA -0.525 55.727 56.400 -0.245 0.000 0.762 213 E CB 1.143 30.466 29.700 -0.628 0.000 1.166 213 E HN 0.118 nan 8.360 nan 0.000 0.415 214 K N 2.499 122.851 120.400 -0.080 0.000 2.242 214 K HA 0.277 4.598 4.320 0.001 0.000 0.200 214 K C 1.326 177.949 176.600 0.038 0.000 1.050 214 K CA 1.275 57.556 56.287 -0.010 0.000 0.981 214 K CB -0.803 31.691 32.500 -0.009 0.000 0.795 214 K HN 0.611 nan 8.250 nan 0.000 0.477 215 R N 1.598 122.116 120.500 0.031 0.000 2.707 215 R HA 0.304 4.644 4.340 0.001 0.000 0.270 215 R C -0.232 176.209 176.300 0.235 0.000 1.083 215 R CA 0.035 56.198 56.100 0.105 0.000 1.182 215 R CB -0.413 29.941 30.300 0.091 0.000 1.084 215 R HN 0.525 nan 8.270 nan 0.000 0.528 216 D N 1.064 121.630 120.400 0.278 0.000 2.401 216 D HA 0.145 4.786 4.640 0.001 0.000 0.254 216 D C 0.033 176.661 176.300 0.548 0.000 1.192 216 D CA 0.946 55.189 54.000 0.405 0.000 0.885 216 D CB 0.102 41.134 40.800 0.387 0.000 1.147 216 D HN 0.738 nan 8.370 nan 0.000 0.478 217 H N 1.511 120.589 119.070 0.013 0.000 2.905 217 H HA 0.556 5.113 4.556 0.001 0.000 0.280 217 H C -1.596 173.034 175.328 -1.163 0.000 1.445 217 H CA -1.097 54.633 56.048 -0.531 0.000 1.165 217 H CB 0.939 30.568 29.762 -0.221 0.000 1.857 217 H HN 0.428 nan 8.280 nan 0.000 0.567 218 M N 1.786 120.803 119.600 -0.973 0.000 2.365 218 M HA 0.437 4.918 4.480 0.001 0.000 0.287 218 M C -2.145 174.135 176.300 -0.034 0.000 1.154 218 M CA -0.737 54.220 55.300 -0.572 0.000 0.941 218 M CB 2.294 34.553 32.600 -0.570 0.000 1.704 218 M HN 0.381 nan 8.290 nan 0.000 0.479 219 V N 4.953 124.889 119.914 0.036 0.000 2.398 219 V HA 0.576 4.697 4.120 0.001 0.000 0.286 219 V C -1.003 175.131 176.094 0.067 0.000 1.026 219 V CA -0.724 61.604 62.300 0.046 0.000 0.868 219 V CB 1.500 33.353 31.823 0.050 0.000 0.982 219 V HN 0.721 nan 8.190 nan 0.000 0.443 220 L N 6.223 127.492 121.223 0.077 0.000 2.356 220 L HA 0.867 5.208 4.340 0.001 0.000 0.277 220 L C -0.457 176.424 176.870 0.018 0.000 0.996 220 L CA -0.309 54.586 54.840 0.091 0.000 0.822 220 L CB 1.384 43.613 42.059 0.283 0.000 1.256 220 L HN 0.618 nan 8.230 nan 0.000 0.413 221 L N 3.744 124.966 121.223 -0.001 0.000 2.316 221 L HA 0.904 5.245 4.340 0.001 0.000 0.280 221 L C -0.449 176.414 176.870 -0.011 0.000 1.006 221 L CA -0.458 54.373 54.840 -0.016 0.000 0.836 221 L CB 1.041 43.088 42.059 -0.020 0.000 1.221 221 L HN 0.829 nan 8.230 nan 0.000 0.418 222 E N 1.985 122.178 120.200 -0.012 0.000 2.288 222 E HA 0.814 5.165 4.350 0.001 0.000 0.268 222 E C -1.071 175.531 176.600 0.003 0.000 0.885 222 E CA -0.852 55.545 56.400 -0.006 0.000 0.767 222 E CB 2.265 31.960 29.700 -0.009 0.000 1.220 222 E HN 0.739 nan 8.360 nan 0.000 0.427 223 R N 2.167 122.675 120.500 0.012 0.000 2.575 223 R HA 0.552 4.893 4.340 0.001 0.000 0.293 223 R C -1.753 174.547 176.300 -0.000 0.000 0.983 223 R CA -0.646 55.464 56.100 0.017 0.000 0.887 223 R CB 2.044 32.359 30.300 0.025 0.000 1.184 223 R HN 0.291 nan 8.270 nan 0.000 0.445 224 V N 2.458 122.359 119.914 -0.022 0.000 2.577 224 V HA 0.468 4.589 4.120 0.001 0.000 0.303 224 V C -0.551 175.466 176.094 -0.128 0.000 1.042 224 V CA -0.757 61.496 62.300 -0.077 0.000 0.872 224 V CB 1.993 33.763 31.823 -0.089 0.000 0.998 224 V HN 0.912 nan 8.190 nan 0.000 0.423 225 T N 1.827 116.259 114.554 -0.203 0.000 2.847 225 T HA 0.777 5.128 4.350 0.001 0.000 0.291 225 T C -0.048 174.418 174.700 -0.390 0.000 0.998 225 T CA -0.190 61.749 62.100 -0.267 0.000 0.967 225 T CB 1.419 70.144 68.868 -0.238 0.000 0.954 225 T HN 1.128 nan 8.240 nan 0.000 0.441 226 A N 3.120 125.632 122.820 -0.514 0.000 2.540 226 A HA 0.699 5.020 4.320 0.001 0.000 0.239 226 A C 0.758 178.040 177.584 -0.503 0.000 1.061 226 A CA 0.114 51.764 52.037 -0.646 0.000 0.758 226 A CB -0.485 17.758 19.000 -1.262 0.000 0.991 226 A HN 1.770 nan 8.150 nan 0.000 0.502 227 A N 0.497 122.998 122.820 -0.532 0.000 2.535 227 A HA 0.845 5.166 4.320 0.001 0.000 0.296 227 A C 0.865 178.137 177.584 -0.520 0.000 1.248 227 A CA -0.040 51.647 52.037 -0.585 0.000 0.686 227 A CB 0.104 18.583 19.000 -0.869 0.000 1.315 227 A HN 2.621 nan 8.150 nan 0.000 0.460 228 G N -1.544 107.044 108.800 -0.354 0.000 2.213 228 G HA2 -0.196 3.765 3.960 0.001 0.000 0.236 228 G HA3 -0.196 3.765 3.960 0.001 0.000 0.236 228 G C 0.710 175.675 174.900 0.109 0.000 0.991 228 G CA 0.723 45.858 45.100 0.059 0.000 0.629 228 G HN 0.800 nan 8.290 nan 0.000 0.517 229 I N -0.470 120.135 120.570 0.058 0.000 2.900 229 I HA 0.357 4.528 4.170 0.001 0.000 0.251 229 I C 1.101 177.273 176.117 0.092 0.000 1.102 229 I CA 1.450 62.798 61.300 0.080 0.000 1.457 229 I CB 1.006 39.038 38.000 0.054 0.000 1.285 229 I HN 0.211 nan 8.210 nan 0.000 0.459 230 T N -0.404 114.216 114.554 0.109 0.000 2.993 230 T HA 0.193 4.544 4.350 0.001 0.000 0.312 230 T C -0.813 173.918 174.700 0.052 0.000 1.115 230 T CA -0.542 61.587 62.100 0.048 0.000 1.027 230 T CB 0.694 69.530 68.868 -0.054 0.000 1.116 230 T HN 0.161 nan 8.240 nan 0.000 0.464 231 H N 2.423 121.476 119.070 -0.029 0.000 3.038 231 H HA 0.340 4.897 4.556 0.001 0.000 0.338 231 H C 0.175 175.478 175.328 -0.041 0.000 1.041 231 H CA 1.374 57.405 56.048 -0.028 0.000 1.394 231 H CB 0.423 30.173 29.762 -0.019 0.000 1.357 231 H HN 0.824 nan 8.280 nan 0.000 0.600 232 G N 4.210 112.613 108.800 -0.662 0.000 2.524 232 G HA2 0.311 4.272 3.960 0.001 0.000 0.310 232 G HA3 0.311 4.272 3.960 0.001 0.000 0.310 232 G C 0.638 175.170 174.900 -0.612 0.000 1.279 232 G CA -0.633 44.215 45.100 -0.419 0.000 0.974 232 G HN 0.626 nan 8.290 nan 0.000 0.484 233 M N 0.443 119.914 119.600 -0.216 0.000 2.558 233 M HA 0.019 4.500 4.480 0.001 0.000 0.255 233 M C 1.608 177.855 176.300 -0.090 0.000 1.113 233 M CA 0.466 55.717 55.300 -0.081 0.000 1.097 233 M CB -0.154 32.461 32.600 0.024 0.000 1.426 233 M HN 0.525 nan 8.290 nan 0.000 0.488 234 D N 0.938 121.269 120.400 -0.115 0.000 2.371 234 D HA -0.026 4.615 4.640 0.001 0.000 0.221 234 D C 0.311 176.534 176.300 -0.127 0.000 0.986 234 D CA 0.205 54.152 54.000 -0.088 0.000 0.899 234 D CB 0.046 40.801 40.800 -0.076 0.000 0.902 234 D HN 0.518 nan 8.370 nan 0.000 0.530 235 E N 0.278 120.362 120.200 -0.194 0.000 2.324 235 E HA 0.064 4.415 4.350 0.001 0.000 0.271 235 E C 1.026 177.521 176.600 -0.175 0.000 1.028 235 E CA -0.490 55.769 56.400 -0.235 0.000 0.890 235 E CB 1.585 31.097 29.700 -0.313 0.000 1.004 235 E HN 0.118 nan 8.360 nan 0.000 0.431 236 L N 4.632 125.726 121.223 -0.215 0.000 2.021 236 L HA -0.213 4.128 4.340 0.001 0.000 0.215 236 L C 0.452 177.324 176.870 0.003 0.000 1.074 236 L CA 2.017 56.787 54.840 -0.117 0.000 0.760 236 L CB -0.408 41.579 42.059 -0.121 0.000 0.889 236 L HN 0.608 nan 8.230 nan 0.000 0.433 237 Y N -3.901 116.387 120.300 -0.020 0.000 2.644 237 Y HA 0.716 5.267 4.550 0.001 0.000 0.338 237 Y C -0.153 175.763 175.900 0.028 0.000 1.119 237 Y CA -1.797 56.305 58.100 0.003 0.000 1.060 237 Y CB 0.926 39.386 38.460 -0.001 0.000 1.294 237 Y HN -0.104 nan 8.280 nan 0.000 0.472 238 K N 0.000 120.596 120.400 0.326 0.000 2.780 238 K HA 0.000 4.321 4.320 0.001 0.000 0.191 238 K CA 0.000 56.420 56.287 0.222 0.000 0.838 238 K CB 0.000 32.600 32.500 0.166 0.000 1.064 238 K HN 0.000 nan 8.250 nan 0.000 0.543