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 1b8h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLSKDTIAI LKNFASINSG ILLSQGKFIM TRAVNGTTYA EANISDEIDF DATA SEQUENCE DVALYDLNSF LSILSLVSDD AEISMHTDGN IKIADTRSTV YWPAADKSTI DATA SEQUENCE VFPNKPIQFP VASVITEIKA EDLQQLLRVS RGLQIDTIAI TNKDGKIVIN DATA SEQUENCE GYNKVEDSGL TRPKYSLTLT DYDGSNNFNF VINMANMKIQ PGNYKVMLWG DATA SEQUENCE AGDKVAAKFE SSQVSYVIAM EADSTHDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 1 M CB 0.000 32.682 32.600 0.137 0.000 1.302 2 K N 0.559 120.981 120.400 0.038 0.000 2.509 2 K HA 0.876 5.196 4.320 -0.000 0.000 0.266 2 K C -1.873 174.722 176.600 -0.008 0.000 0.987 2 K CA -0.869 55.424 56.287 0.010 0.000 0.868 2 K CB 3.044 35.542 32.500 -0.004 0.000 1.421 2 K HN 0.698 nan 8.250 nan 0.000 0.444 3 L N 1.717 122.923 121.223 -0.029 0.000 2.446 3 L HA 0.267 4.607 4.340 -0.000 0.000 0.268 3 L C 0.157 176.990 176.870 -0.062 0.000 0.975 3 L CA -0.756 54.056 54.840 -0.048 0.000 0.848 3 L CB 1.913 43.943 42.059 -0.049 0.000 1.225 3 L HN 0.768 nan 8.230 nan 0.000 0.410 4 S N 1.796 117.461 115.700 -0.059 0.000 2.617 4 S HA 0.285 4.755 4.470 -0.000 0.000 0.259 4 S C 1.122 175.680 174.600 -0.069 0.000 1.301 4 S CA -0.651 57.514 58.200 -0.059 0.000 0.984 4 S CB 1.149 64.318 63.200 -0.052 0.000 0.954 4 S HN 0.507 nan 8.310 nan 0.000 0.572 5 K N 0.965 121.327 120.400 -0.063 0.000 2.032 5 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 5 K C 1.598 178.157 176.600 -0.069 0.000 1.048 5 K CA 1.662 57.910 56.287 -0.065 0.000 0.927 5 K CB -0.992 31.476 32.500 -0.053 0.000 0.712 5 K HN 0.649 nan 8.250 nan 0.000 0.441 6 D N 0.514 120.875 120.400 -0.066 0.000 2.106 6 D HA -0.124 4.516 4.640 -0.000 0.000 0.191 6 D C 1.900 178.140 176.300 -0.100 0.000 0.997 6 D CA 1.563 55.520 54.000 -0.072 0.000 0.834 6 D CB -0.420 40.341 40.800 -0.065 0.000 0.956 6 D HN 0.197 nan 8.370 nan 0.000 0.448 7 T N 1.373 115.863 114.554 -0.107 0.000 2.622 7 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 7 T C 2.257 176.865 174.700 -0.153 0.000 1.047 7 T CA 0.819 62.834 62.100 -0.142 0.000 1.159 7 T CB -0.391 68.406 68.868 -0.119 0.000 0.863 7 T HN 0.164 nan 8.240 nan 0.000 0.422 8 I N 1.455 121.955 120.570 -0.117 0.000 2.194 8 I HA -0.266 3.904 4.170 -0.000 0.000 0.246 8 I C 2.921 178.976 176.117 -0.103 0.000 1.093 8 I CA 1.229 62.463 61.300 -0.109 0.000 1.355 8 I CB -0.624 37.313 38.000 -0.105 0.000 1.046 8 I HN 0.223 nan 8.210 nan 0.000 0.413 9 A N 1.477 124.241 122.820 -0.093 0.000 1.851 9 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 9 A C 2.291 179.826 177.584 -0.082 0.000 1.195 9 A CA 1.833 53.828 52.037 -0.070 0.000 0.622 9 A CB -0.948 18.019 19.000 -0.055 0.000 0.831 9 A HN 0.387 nan 8.150 nan 0.000 0.444 10 I N -0.373 120.109 120.570 -0.147 0.000 2.163 10 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 10 I C 2.374 178.301 176.117 -0.316 0.000 1.085 10 I CA 1.370 62.528 61.300 -0.236 0.000 1.347 10 I CB -0.494 37.256 38.000 -0.416 0.000 1.044 10 I HN 0.279 nan 8.210 nan 0.000 0.408 11 L N 0.547 121.566 121.223 -0.340 0.000 2.187 11 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 11 L C 2.575 179.444 176.870 -0.002 0.000 1.100 11 L CA 1.289 55.999 54.840 -0.218 0.000 0.765 11 L CB -0.464 41.498 42.059 -0.160 0.000 0.904 11 L HN 0.243 nan 8.230 nan 0.000 0.437 12 K N -0.008 120.384 120.400 -0.015 0.000 2.155 12 K HA -0.166 4.154 4.320 -0.000 0.000 0.203 12 K C 2.031 178.674 176.600 0.072 0.000 1.052 12 K CA 0.922 57.222 56.287 0.022 0.000 0.948 12 K CB 0.009 32.504 32.500 -0.008 0.000 0.728 12 K HN 0.280 nan 8.250 nan 0.000 0.448 13 N N 0.166 118.936 118.700 0.116 0.000 2.109 13 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 13 N C 1.658 177.329 175.510 0.267 0.000 1.034 13 N CA 1.135 54.294 53.050 0.183 0.000 0.846 13 N CB -0.136 38.504 38.487 0.256 0.000 1.010 13 N HN 0.022 nan 8.380 nan 0.000 0.425 14 F N 1.980 121.930 119.950 0.000 0.000 2.115 14 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 14 F C 2.656 178.440 175.800 -0.026 0.000 1.092 14 F CA 1.028 59.012 58.000 -0.026 0.000 1.245 14 F CB -1.240 37.712 39.000 -0.079 0.000 0.995 14 F HN 0.142 nan 8.300 nan 0.000 0.481 15 A N -0.565 122.357 122.820 0.169 0.000 2.076 15 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 15 A C 2.302 179.909 177.584 0.037 0.000 1.160 15 A CA 1.898 53.980 52.037 0.076 0.000 0.653 15 A CB -0.994 18.042 19.000 0.060 0.000 0.801 15 A HN 0.428 nan 8.150 nan 0.000 0.455 16 S N -0.871 114.854 115.700 0.041 0.000 2.496 16 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 16 S C 1.643 176.233 174.600 -0.016 0.000 0.996 16 S CA 0.833 59.038 58.200 0.008 0.000 0.927 16 S CB -0.464 62.739 63.200 0.004 0.000 0.774 16 S HN 0.485 nan 8.310 nan 0.000 0.524 17 I N 1.130 121.686 120.570 -0.024 0.000 2.585 17 I HA 0.180 4.350 4.170 -0.000 0.000 0.254 17 I C 0.681 176.768 176.117 -0.051 0.000 1.129 17 I CA 0.303 61.569 61.300 -0.056 0.000 1.455 17 I CB 0.045 37.983 38.000 -0.103 0.000 1.111 17 I HN 0.296 nan 8.210 nan 0.000 0.433 18 N N -0.169 118.505 118.700 -0.044 0.000 2.478 18 N HA 0.051 4.791 4.740 -0.000 0.000 0.291 18 N C 0.628 176.118 175.510 -0.033 0.000 1.090 18 N CA 0.087 53.114 53.050 -0.038 0.000 0.911 18 N CB 1.695 40.160 38.487 -0.037 0.000 1.546 18 N HN -0.024 nan 8.380 nan 0.000 0.500 19 S N 0.998 116.664 115.700 -0.057 0.000 2.440 19 S HA 0.020 4.490 4.470 -0.000 0.000 0.238 19 S C 1.000 175.548 174.600 -0.088 0.000 1.010 19 S CA 1.016 59.170 58.200 -0.076 0.000 0.972 19 S CB -0.147 62.976 63.200 -0.128 0.000 0.774 19 S HN 0.597 nan 8.310 nan 0.000 0.501 20 G N -0.185 108.561 108.800 -0.089 0.000 3.013 20 G HA2 0.792 4.752 3.960 -0.000 0.000 0.278 20 G HA3 0.792 4.752 3.960 -0.000 0.000 0.278 20 G C -1.202 173.699 174.900 0.001 0.000 1.353 20 G CA -0.929 44.138 45.100 -0.055 0.000 1.043 20 G HN 0.482 nan 8.290 nan 0.000 0.523 21 I N -1.275 119.301 120.570 0.009 0.000 2.836 21 I HA 0.399 4.569 4.170 -0.000 0.000 0.298 21 I C -2.028 174.052 176.117 -0.062 0.000 1.600 21 I CA -0.852 60.449 61.300 0.003 0.000 0.972 21 I CB 2.155 40.154 38.000 -0.002 0.000 1.385 21 I HN 0.540 nan 8.210 nan 0.000 0.520 22 L N 6.954 128.105 121.223 -0.120 0.000 2.319 22 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 22 L C -1.536 175.196 176.870 -0.231 0.000 1.005 22 L CA -0.554 54.125 54.840 -0.269 0.000 0.828 22 L CB 1.277 42.964 42.059 -0.621 0.000 1.227 22 L HN 0.501 nan 8.230 nan 0.000 0.415 23 L N 4.396 125.474 121.223 -0.242 0.000 2.292 23 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 23 L C -0.032 176.698 176.870 -0.232 0.000 1.065 23 L CA -0.179 54.515 54.840 -0.243 0.000 0.806 23 L CB 1.625 43.499 42.059 -0.309 0.000 1.175 23 L HN 0.633 nan 8.230 nan 0.000 0.431 24 S N 1.691 117.291 115.700 -0.166 0.000 2.532 24 S HA 0.274 4.743 4.470 -0.000 0.000 0.301 24 S C -0.524 174.023 174.600 -0.087 0.000 1.083 24 S CA -0.645 57.488 58.200 -0.111 0.000 1.025 24 S CB 1.864 65.040 63.200 -0.040 0.000 1.056 24 S HN 0.542 nan 8.310 nan 0.000 0.494 25 Q N 0.872 120.635 119.800 -0.063 0.000 2.262 25 Q HA 0.398 4.738 4.340 -0.000 0.000 0.298 25 Q C 0.399 176.401 176.000 0.002 0.000 1.083 25 Q CA 0.831 56.615 55.803 -0.033 0.000 0.962 25 Q CB -0.165 28.576 28.738 0.005 0.000 1.104 25 Q HN 0.937 nan 8.270 nan 0.000 0.376 26 G N 2.795 111.596 108.800 0.003 0.000 2.350 26 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.282 26 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.282 26 G C -1.264 173.653 174.900 0.029 0.000 1.314 26 G CA -0.840 44.281 45.100 0.034 0.000 0.915 26 G HN 0.496 nan 8.290 nan 0.000 0.499 27 K N -0.261 120.176 120.400 0.062 0.000 2.861 27 K HA 0.377 4.697 4.320 -0.000 0.000 0.210 27 K C -1.014 175.652 176.600 0.110 0.000 1.112 27 K CA -0.134 56.179 56.287 0.043 0.000 1.076 27 K CB 0.952 33.468 32.500 0.028 0.000 0.853 27 K HN 0.314 nan 8.250 nan 0.000 0.463 28 F N 2.212 122.133 119.950 -0.048 0.000 2.556 28 F HA 0.529 5.056 4.527 -0.000 0.000 0.314 28 F C -1.169 174.608 175.800 -0.038 0.000 1.106 28 F CA -1.409 56.568 58.000 -0.037 0.000 0.911 28 F CB 1.201 40.194 39.000 -0.012 0.000 1.190 28 F HN -0.013 nan 8.300 nan 0.000 0.448 29 I N 4.837 124.844 120.570 -0.937 0.000 2.828 29 I HA 0.796 4.966 4.170 -0.000 0.000 0.302 29 I C -1.402 174.212 176.117 -0.838 0.000 1.101 29 I CA -1.180 59.685 61.300 -0.725 0.000 1.031 29 I CB 2.419 40.171 38.000 -0.414 0.000 1.231 29 I HN 0.845 nan 8.210 nan 0.000 0.427 30 M N 2.500 121.871 119.600 -0.383 0.000 2.603 30 M HA 0.748 5.228 4.480 -0.000 0.000 0.275 30 M C -1.153 175.044 176.300 -0.172 0.000 1.226 30 M CA -0.415 54.713 55.300 -0.286 0.000 0.870 30 M CB 2.409 34.843 32.600 -0.277 0.000 1.716 30 M HN 0.704 nan 8.290 nan 0.000 0.482 31 T N 0.201 114.495 114.554 -0.433 0.000 2.853 31 T HA 0.715 5.065 4.350 -0.000 0.000 0.311 31 T C -2.124 172.395 174.700 -0.301 0.000 1.307 31 T CA -0.716 61.208 62.100 -0.293 0.000 1.019 31 T CB 2.458 71.123 68.868 -0.338 0.000 1.264 31 T HN 0.970 nan 8.240 nan 0.000 0.497 32 R N 1.848 122.299 120.500 -0.081 0.000 2.584 32 R HA 0.766 5.106 4.340 -0.000 0.000 0.276 32 R C -0.481 175.818 176.300 -0.001 0.000 1.046 32 R CA -0.558 55.555 56.100 0.021 0.000 0.906 32 R CB 1.542 31.942 30.300 0.166 0.000 1.215 32 R HN 0.851 nan 8.270 nan 0.000 0.449 33 A N 2.328 125.147 122.820 -0.002 0.000 2.492 33 A HA 0.112 4.432 4.320 -0.000 0.000 0.236 33 A C 1.071 178.654 177.584 -0.001 0.000 1.078 33 A CA -0.239 51.792 52.037 -0.010 0.000 0.773 33 A CB 0.465 19.461 19.000 -0.007 0.000 1.023 33 A HN 0.604 nan 8.150 nan 0.000 0.504 34 V N 1.287 121.196 119.914 -0.009 0.000 2.626 34 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 34 V C 1.837 177.928 176.094 -0.005 0.000 1.067 34 V CA 2.322 64.617 62.300 -0.008 0.000 1.081 34 V CB -1.143 30.674 31.823 -0.011 0.000 0.686 34 V HN 1.043 nan 8.190 nan 0.000 0.468 35 N N 0.249 118.949 118.700 -0.001 0.000 2.336 35 N HA 0.198 4.938 4.740 -0.000 0.000 0.189 35 N C 1.322 176.838 175.510 0.010 0.000 1.113 35 N CA 0.788 53.840 53.050 0.003 0.000 0.858 35 N CB 0.240 38.729 38.487 0.004 0.000 0.970 35 N HN 0.345 nan 8.380 nan 0.000 0.471 36 G N -0.224 108.585 108.800 0.015 0.000 2.160 36 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.251 36 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.251 36 G C 0.841 175.764 174.900 0.040 0.000 1.008 36 G CA 0.940 46.057 45.100 0.028 0.000 0.724 36 G HN 0.616 nan 8.290 nan 0.000 0.514 37 T N -3.326 111.250 114.554 0.036 0.000 3.065 37 T HA 0.408 4.758 4.350 -0.000 0.000 0.252 37 T C 0.839 175.576 174.700 0.060 0.000 1.099 37 T CA 1.292 63.418 62.100 0.044 0.000 1.063 37 T CB 0.650 69.535 68.868 0.028 0.000 0.948 37 T HN 0.551 nan 8.240 nan 0.000 0.506 38 T N 1.226 115.817 114.554 0.062 0.000 2.916 38 T HA 0.546 4.896 4.350 -0.000 0.000 0.298 38 T C -2.036 172.742 174.700 0.129 0.000 1.031 38 T CA -0.693 61.457 62.100 0.082 0.000 0.993 38 T CB 2.009 70.887 68.868 0.017 0.000 1.045 38 T HN 0.322 nan 8.240 nan 0.000 0.454 39 Y N 1.657 121.965 120.300 0.014 0.000 2.477 39 Y HA 0.724 5.274 4.550 -0.000 0.000 0.347 39 Y C -1.305 174.556 175.900 -0.064 0.000 0.981 39 Y CA -0.821 57.259 58.100 -0.034 0.000 1.033 39 Y CB 1.383 39.848 38.460 0.007 0.000 1.245 39 Y HN 0.905 nan 8.280 nan 0.000 0.455 40 A N 4.881 127.177 122.820 -0.872 0.000 2.486 40 A HA 0.734 5.054 4.320 -0.000 0.000 0.300 40 A C -1.688 175.270 177.584 -1.042 0.000 1.048 40 A CA -0.728 50.767 52.037 -0.904 0.000 0.696 40 A CB 1.451 19.824 19.000 -1.045 0.000 1.278 40 A HN 0.799 nan 8.150 nan 0.000 0.405 41 E N 0.653 120.577 120.200 -0.460 0.000 2.331 41 E HA 0.793 5.143 4.350 -0.000 0.000 0.275 41 E C -0.803 175.846 176.600 0.082 0.000 0.895 41 E CA -0.920 55.403 56.400 -0.127 0.000 0.753 41 E CB 2.184 31.967 29.700 0.137 0.000 1.216 41 E HN 1.407 nan 8.360 nan 0.000 0.434 42 A N 2.584 125.411 122.820 0.012 0.000 2.594 42 A HA 0.496 4.816 4.320 -0.000 0.000 0.295 42 A C -1.524 176.059 177.584 -0.003 0.000 1.071 42 A CA -0.958 51.070 52.037 -0.015 0.000 0.685 42 A CB 1.583 20.490 19.000 -0.156 0.000 1.285 42 A HN 0.684 nan 8.150 nan 0.000 0.405 43 N N 1.366 120.099 118.700 0.055 0.000 2.425 43 N HA 0.541 5.281 4.740 -0.000 0.000 0.268 43 N C -0.434 175.064 175.510 -0.020 0.000 0.991 43 N CA -0.350 52.747 53.050 0.078 0.000 0.931 43 N CB 1.348 39.896 38.487 0.102 0.000 1.130 43 N HN 0.705 nan 8.380 nan 0.000 0.493 44 I N -0.777 119.765 120.570 -0.047 0.000 2.676 44 I HA 0.333 4.503 4.170 -0.000 0.000 0.309 44 I C 1.491 177.582 176.117 -0.043 0.000 0.990 44 I CA -0.688 60.566 61.300 -0.076 0.000 1.168 44 I CB 1.703 39.630 38.000 -0.122 0.000 1.343 44 I HN 0.385 nan 8.210 nan 0.000 0.482 45 S N 1.126 116.798 115.700 -0.047 0.000 2.414 45 S HA -0.021 4.449 4.470 -0.000 0.000 0.227 45 S C 0.517 175.099 174.600 -0.030 0.000 1.022 45 S CA 0.250 58.431 58.200 -0.032 0.000 0.958 45 S CB -0.532 62.648 63.200 -0.033 0.000 0.797 45 S HN 0.742 nan 8.310 nan 0.000 0.493 46 D N 2.511 122.886 120.400 -0.042 0.000 2.389 46 D HA 0.160 4.800 4.640 -0.000 0.000 0.247 46 D C -0.189 176.093 176.300 -0.030 0.000 1.128 46 D CA 0.284 54.263 54.000 -0.035 0.000 0.884 46 D CB 0.767 41.540 40.800 -0.046 0.000 1.194 46 D HN 0.538 nan 8.370 nan 0.000 0.441 47 E N 2.657 122.848 120.200 -0.015 0.000 2.146 47 E HA 0.223 4.573 4.350 -0.000 0.000 0.282 47 E C -0.370 176.223 176.600 -0.011 0.000 0.989 47 E CA -0.622 55.773 56.400 -0.009 0.000 0.799 47 E CB 0.743 30.446 29.700 0.005 0.000 1.088 47 E HN 0.367 nan 8.360 nan 0.000 0.397 48 I N 4.833 125.382 120.570 -0.035 0.000 2.396 48 I HA 0.000 4.170 4.170 -0.000 0.000 0.289 48 I C 0.384 176.488 176.117 -0.021 0.000 1.056 48 I CA -0.134 61.121 61.300 -0.074 0.000 1.365 48 I CB 0.632 38.545 38.000 -0.145 0.000 1.407 48 I HN 0.571 nan 8.210 nan 0.000 0.509 49 D N 6.267 126.703 120.400 0.059 0.000 2.388 49 D HA 0.136 4.776 4.640 -0.000 0.000 0.221 49 D C -0.340 176.136 176.300 0.293 0.000 1.133 49 D CA -0.123 53.971 54.000 0.157 0.000 0.831 49 D CB 0.022 40.926 40.800 0.174 0.000 0.962 49 D HN 0.300 nan 8.370 nan 0.000 0.502 50 F N -1.856 118.094 119.950 0.000 0.000 2.725 50 F HA 0.437 4.964 4.527 -0.000 0.000 0.311 50 F C -2.078 173.713 175.800 -0.016 0.000 1.121 50 F CA -1.561 56.438 58.000 -0.002 0.000 0.978 50 F CB 0.544 39.548 39.000 0.008 0.000 1.274 50 F HN -0.362 nan 8.300 nan 0.000 0.440 51 D N 2.672 123.087 120.400 0.025 0.000 2.295 51 D HA 0.531 5.171 4.640 -0.000 0.000 0.248 51 D C -0.884 175.393 176.300 -0.038 0.000 1.154 51 D CA -0.234 53.710 54.000 -0.093 0.000 0.857 51 D CB 1.984 42.762 40.800 -0.036 0.000 1.117 51 D HN 0.673 nan 8.370 nan 0.000 0.468 52 V N 1.138 120.942 119.914 -0.182 0.000 2.971 52 V HA 0.792 4.912 4.120 -0.000 0.000 0.309 52 V C -1.445 174.560 176.094 -0.148 0.000 1.130 52 V CA -0.775 61.477 62.300 -0.079 0.000 0.964 52 V CB 2.020 33.839 31.823 -0.007 0.000 1.029 52 V HN 0.639 nan 8.190 nan 0.000 0.427 53 A N 6.220 128.990 122.820 -0.083 0.000 2.318 53 A HA 0.870 5.190 4.320 -0.000 0.000 0.324 53 A C -1.184 176.386 177.584 -0.025 0.000 1.170 53 A CA -0.571 51.412 52.037 -0.090 0.000 0.810 53 A CB 0.980 19.941 19.000 -0.065 0.000 1.198 53 A HN 0.839 nan 8.150 nan 0.000 0.484 54 L N 2.240 123.433 121.223 -0.049 0.000 2.307 54 L HA 0.315 4.655 4.340 -0.000 0.000 0.284 54 L C 0.617 177.565 176.870 0.130 0.000 1.023 54 L CA -0.473 54.370 54.840 0.005 0.000 0.810 54 L CB 1.531 43.471 42.059 -0.199 0.000 1.231 54 L HN 0.988 nan 8.230 nan 0.000 0.423 55 Y N 1.253 121.619 120.300 0.110 0.000 2.269 55 Y HA -0.008 4.542 4.550 -0.000 0.000 0.294 55 Y C 0.992 176.976 175.900 0.139 0.000 1.120 55 Y CA 1.027 59.197 58.100 0.116 0.000 1.159 55 Y CB 0.516 39.042 38.460 0.111 0.000 1.024 55 Y HN 0.524 nan 8.280 nan 0.000 0.532 56 D N 0.636 121.224 120.400 0.314 0.000 2.460 56 D HA 0.082 4.722 4.640 -0.000 0.000 0.268 56 D C 0.881 177.320 176.300 0.232 0.000 1.153 56 D CA -0.119 54.028 54.000 0.244 0.000 0.929 56 D CB 0.619 41.668 40.800 0.415 0.000 1.015 56 D HN 0.324 nan 8.370 nan 0.000 0.502 57 L N 4.148 125.430 121.223 0.097 0.000 2.042 57 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 57 L C 1.552 178.482 176.870 0.100 0.000 1.076 57 L CA 1.846 56.730 54.840 0.073 0.000 0.749 57 L CB -0.700 41.379 42.059 0.034 0.000 0.893 57 L HN 0.283 nan 8.230 nan 0.000 0.432 58 N N -1.521 117.229 118.700 0.083 0.000 2.188 58 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 58 N C 1.725 177.272 175.510 0.061 0.000 1.018 58 N CA 1.264 54.349 53.050 0.060 0.000 0.858 58 N CB 0.035 38.553 38.487 0.050 0.000 0.989 58 N HN 0.361 nan 8.380 nan 0.000 0.426 59 S N -0.555 115.232 115.700 0.145 0.000 2.428 59 S HA -0.044 4.426 4.470 -0.000 0.000 0.230 59 S C 1.469 176.053 174.600 -0.027 0.000 1.014 59 S CA 0.375 58.701 58.200 0.209 0.000 0.957 59 S CB -0.351 63.118 63.200 0.448 0.000 0.784 59 S HN 0.443 nan 8.310 nan 0.000 0.499 60 F N 2.853 122.520 119.950 -0.472 0.000 2.113 60 F HA 0.009 4.536 4.527 -0.000 0.000 0.297 60 F C 1.694 177.124 175.800 -0.617 0.000 1.103 60 F CA 1.174 58.461 58.000 -1.188 0.000 1.248 60 F CB -0.500 37.896 39.000 -1.007 0.000 0.999 60 F HN 0.054 nan 8.300 nan 0.000 0.475 61 L N -0.330 120.662 121.223 -0.384 0.000 2.127 61 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 61 L C 2.479 179.150 176.870 -0.332 0.000 1.089 61 L CA 1.360 55.971 54.840 -0.381 0.000 0.757 61 L CB -1.112 40.866 42.059 -0.134 0.000 0.899 61 L HN 0.125 nan 8.230 nan 0.000 0.434 62 S N 0.003 115.566 115.700 -0.227 0.000 2.368 62 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 62 S C 1.968 176.468 174.600 -0.167 0.000 1.030 62 S CA 0.855 58.972 58.200 -0.139 0.000 0.999 62 S CB -0.159 63.014 63.200 -0.045 0.000 0.844 62 S HN 0.229 nan 8.310 nan 0.000 0.459 63 I N 1.796 122.222 120.570 -0.241 0.000 2.530 63 I HA -0.103 4.067 4.170 -0.000 0.000 0.257 63 I C 1.807 177.777 176.117 -0.245 0.000 1.179 63 I CA 1.107 62.296 61.300 -0.185 0.000 1.440 63 I CB -1.052 36.852 38.000 -0.161 0.000 1.087 63 I HN 0.307 nan 8.210 nan 0.000 0.440 64 L N 0.228 121.230 121.223 -0.368 0.000 2.156 64 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 64 L C 2.513 179.272 176.870 -0.185 0.000 1.095 64 L CA 1.255 55.908 54.840 -0.312 0.000 0.770 64 L CB -0.574 41.248 42.059 -0.394 0.000 0.914 64 L HN 0.273 nan 8.230 nan 0.000 0.439 65 S N -0.253 115.355 115.700 -0.153 0.000 2.515 65 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 65 S C 1.667 176.222 174.600 -0.077 0.000 0.987 65 S CA 0.511 58.650 58.200 -0.102 0.000 0.936 65 S CB -0.364 62.786 63.200 -0.084 0.000 0.766 65 S HN 0.426 nan 8.310 nan 0.000 0.528 66 L N 1.642 122.818 121.223 -0.078 0.000 2.592 66 L HA 0.300 4.640 4.340 -0.000 0.000 0.227 66 L C 0.655 177.492 176.870 -0.054 0.000 1.127 66 L CA -0.264 54.545 54.840 -0.052 0.000 0.884 66 L CB -0.062 41.976 42.059 -0.034 0.000 1.065 66 L HN 0.361 nan 8.230 nan 0.000 0.457 67 V N -5.766 114.104 119.914 -0.073 0.000 3.181 67 V HA 0.489 4.609 4.120 -0.000 0.000 0.314 67 V C 0.460 176.515 176.094 -0.066 0.000 1.173 67 V CA -1.039 61.220 62.300 -0.069 0.000 1.052 67 V CB 1.478 33.251 31.823 -0.083 0.000 1.123 67 V HN -0.079 nan 8.190 nan 0.000 0.454 68 S N -0.250 115.415 115.700 -0.058 0.000 2.559 68 S HA 0.008 4.478 4.470 -0.000 0.000 0.282 68 S C 0.721 175.287 174.600 -0.057 0.000 1.336 68 S CA 0.454 58.623 58.200 -0.051 0.000 1.037 68 S CB 0.134 63.308 63.200 -0.045 0.000 0.853 68 S HN 0.935 nan 8.310 nan 0.000 0.523 69 D N 0.702 121.073 120.400 -0.049 0.000 2.277 69 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 69 D C 1.307 177.579 176.300 -0.046 0.000 0.962 69 D CA 0.877 54.847 54.000 -0.051 0.000 0.865 69 D CB 0.026 40.800 40.800 -0.044 0.000 0.939 69 D HN 0.724 nan 8.370 nan 0.000 0.510 70 D N -0.144 120.232 120.400 -0.039 0.000 2.379 70 D HA 0.094 4.734 4.640 -0.000 0.000 0.208 70 D C 0.708 176.989 176.300 -0.032 0.000 1.065 70 D CA -0.116 53.865 54.000 -0.032 0.000 0.848 70 D CB -0.261 40.524 40.800 -0.025 0.000 0.949 70 D HN -0.034 nan 8.370 nan 0.000 0.509 71 A N 0.985 123.780 122.820 -0.042 0.000 2.630 71 A HA -0.080 4.240 4.320 -0.000 0.000 0.231 71 A C 0.201 177.767 177.584 -0.030 0.000 1.023 71 A CA 0.515 52.525 52.037 -0.045 0.000 0.773 71 A CB -0.160 18.802 19.000 -0.064 0.000 0.923 71 A HN 0.207 nan 8.150 nan 0.000 0.497 72 E N 1.086 121.271 120.200 -0.025 0.000 2.156 72 E HA 0.562 4.912 4.350 -0.000 0.000 0.279 72 E C -0.762 175.846 176.600 0.012 0.000 0.965 72 E CA -0.235 56.163 56.400 -0.003 0.000 0.789 72 E CB 0.621 30.317 29.700 -0.007 0.000 1.098 72 E HN 0.456 nan 8.360 nan 0.000 0.397 73 I N 3.883 124.492 120.570 0.065 0.000 2.336 73 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 73 I C 0.021 176.232 176.117 0.156 0.000 0.991 73 I CA -0.422 60.960 61.300 0.136 0.000 1.227 73 I CB 1.187 39.317 38.000 0.217 0.000 1.366 73 I HN 0.564 nan 8.210 nan 0.000 0.466 74 S N 5.204 120.920 115.700 0.027 0.000 2.688 74 S HA 0.658 5.128 4.470 -0.000 0.000 0.275 74 S C -0.804 173.481 174.600 -0.526 0.000 1.175 74 S CA -1.020 57.006 58.200 -0.290 0.000 0.818 74 S CB 1.790 64.887 63.200 -0.172 0.000 1.157 74 S HN 0.495 nan 8.310 nan 0.000 0.482 75 M N 2.699 121.821 119.600 -0.797 0.000 2.084 75 M HA 0.382 4.862 4.480 -0.000 0.000 0.351 75 M C -0.224 176.013 176.300 -0.106 0.000 1.240 75 M CA -0.011 54.988 55.300 -0.502 0.000 1.083 75 M CB 0.021 32.279 32.600 -0.571 0.000 1.593 75 M HN 0.868 nan 8.290 nan 0.000 0.463 76 H N 2.269 121.300 119.070 -0.065 0.000 2.597 76 H HA 0.156 4.712 4.556 -0.000 0.000 0.370 76 H C 0.641 175.968 175.328 -0.002 0.000 1.281 76 H CA 0.474 56.533 56.048 0.019 0.000 1.422 76 H CB 1.213 31.063 29.762 0.147 0.000 1.524 76 H HN 0.900 nan 8.280 nan 0.000 0.607 77 T N -0.910 113.362 114.554 -0.471 0.000 2.803 77 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 77 T C 1.154 175.650 174.700 -0.341 0.000 1.052 77 T CA 1.380 63.250 62.100 -0.384 0.000 1.136 77 T CB -0.255 68.394 68.868 -0.365 0.000 0.864 77 T HN 0.712 nan 8.240 nan 0.000 0.467 78 D N 0.920 121.048 120.400 -0.453 0.000 2.328 78 D HA 0.242 4.882 4.640 -0.000 0.000 0.226 78 D C 1.607 177.855 176.300 -0.088 0.000 1.066 78 D CA 0.502 54.372 54.000 -0.217 0.000 0.861 78 D CB -0.681 40.003 40.800 -0.194 0.000 0.912 78 D HN 0.627 nan 8.370 nan 0.000 0.521 79 G N -0.193 108.573 108.800 -0.056 0.000 2.175 79 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 79 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 79 G C 0.153 175.093 174.900 0.068 0.000 0.982 79 G CA 0.091 45.195 45.100 0.007 0.000 0.641 79 G HN 0.522 nan 8.290 nan 0.000 0.527 80 N N -0.675 118.092 118.700 0.112 0.000 2.538 80 N HA 0.669 5.409 4.740 -0.000 0.000 0.292 80 N C -0.021 175.636 175.510 0.245 0.000 1.262 80 N CA -0.774 52.388 53.050 0.186 0.000 0.976 80 N CB 0.900 39.511 38.487 0.206 0.000 1.161 80 N HN 0.158 nan 8.380 nan 0.000 0.598 81 I N 0.791 121.547 120.570 0.310 0.000 2.353 81 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 81 I C 0.131 176.427 176.117 0.299 0.000 0.992 81 I CA -0.303 61.184 61.300 0.312 0.000 1.268 81 I CB 1.072 39.309 38.000 0.394 0.000 1.387 81 I HN 0.328 nan 8.210 nan 0.000 0.478 82 K N 7.678 128.173 120.400 0.159 0.000 2.307 82 K HA 0.545 4.865 4.320 -0.000 0.000 0.263 82 K C -1.122 175.443 176.600 -0.058 0.000 0.973 82 K CA -0.517 55.750 56.287 -0.033 0.000 0.846 82 K CB 1.087 33.528 32.500 -0.099 0.000 1.100 82 K HN 0.597 nan 8.250 nan 0.000 0.438 83 I N 4.303 124.799 120.570 -0.125 0.000 2.347 83 I HA 0.219 4.389 4.170 -0.000 0.000 0.283 83 I C 0.076 176.104 176.117 -0.148 0.000 1.058 83 I CA -0.700 60.550 61.300 -0.083 0.000 1.202 83 I CB 1.394 39.359 38.000 -0.059 0.000 1.386 83 I HN 0.636 nan 8.210 nan 0.000 0.475 84 A N 4.784 127.535 122.820 -0.116 0.000 2.396 84 A HA 0.282 4.602 4.320 -0.000 0.000 0.279 84 A C -0.332 177.203 177.584 -0.083 0.000 1.165 84 A CA -0.038 51.932 52.037 -0.111 0.000 0.824 84 A CB 0.219 19.171 19.000 -0.079 0.000 1.100 84 A HN 0.640 nan 8.150 nan 0.000 0.516 85 D N 1.407 121.756 120.400 -0.085 0.000 2.449 85 D HA 0.447 5.087 4.640 -0.000 0.000 0.250 85 D C 1.501 177.772 176.300 -0.048 0.000 1.050 85 D CA -0.052 53.910 54.000 -0.063 0.000 1.024 85 D CB 1.405 42.166 40.800 -0.065 0.000 1.218 85 D HN 0.357 nan 8.370 nan 0.000 0.566 86 T N 0.852 115.383 114.554 -0.038 0.000 2.592 86 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 86 T C 1.246 175.930 174.700 -0.026 0.000 1.060 86 T CA 1.763 63.846 62.100 -0.029 0.000 1.167 86 T CB -0.086 68.767 68.868 -0.025 0.000 0.863 86 T HN 0.333 nan 8.240 nan 0.000 0.431 87 R N 0.564 121.049 120.500 -0.025 0.000 2.565 87 R HA 0.346 4.686 4.340 -0.000 0.000 0.347 87 R C -0.106 176.180 176.300 -0.022 0.000 1.010 87 R CA -0.100 55.989 56.100 -0.019 0.000 1.126 87 R CB 1.018 31.310 30.300 -0.014 0.000 1.331 87 R HN 0.442 nan 8.270 nan 0.000 0.552 88 S N -1.834 113.844 115.700 -0.035 0.000 2.685 88 S HA 0.703 5.173 4.470 -0.000 0.000 0.282 88 S C -0.621 173.929 174.600 -0.084 0.000 1.159 88 S CA -0.787 57.388 58.200 -0.043 0.000 0.833 88 S CB 2.482 65.661 63.200 -0.035 0.000 1.151 88 S HN -0.096 nan 8.310 nan 0.000 0.485 89 T N 0.960 115.445 114.554 -0.116 0.000 2.928 89 T HA 0.587 4.937 4.350 -0.000 0.000 0.296 89 T C -1.152 173.336 174.700 -0.353 0.000 1.000 89 T CA -0.527 61.412 62.100 -0.268 0.000 0.989 89 T CB 1.460 70.138 68.868 -0.316 0.000 1.005 89 T HN 0.592 nan 8.240 nan 0.000 0.442 90 V N 3.925 123.612 119.914 -0.378 0.000 2.398 90 V HA 0.505 4.625 4.120 -0.000 0.000 0.286 90 V C -1.135 174.751 176.094 -0.347 0.000 1.026 90 V CA -0.776 61.385 62.300 -0.231 0.000 0.868 90 V CB 0.863 32.654 31.823 -0.054 0.000 0.982 90 V HN 0.804 nan 8.190 nan 0.000 0.443 91 Y N 2.930 123.303 120.300 0.121 0.000 2.420 91 Y HA 0.575 5.125 4.550 -0.000 0.000 0.334 91 Y C -0.153 175.919 175.900 0.286 0.000 1.094 91 Y CA -0.581 57.613 58.100 0.156 0.000 1.126 91 Y CB 1.763 40.273 38.460 0.083 0.000 1.217 91 Y HN 0.605 nan 8.280 nan 0.000 0.462 92 W N 5.273 126.731 121.300 0.265 0.000 3.022 92 W HA 0.339 4.999 4.660 -0.000 0.000 0.335 92 W C -3.006 173.626 176.519 0.190 0.000 1.133 92 W CA -2.374 55.113 57.345 0.237 0.000 1.219 92 W CB 2.571 32.229 29.460 0.330 0.000 1.409 92 W HN 0.324 nan 8.180 nan 0.000 0.507 93 P HA 0.153 nan 4.420 nan 0.000 0.267 93 P C -0.609 176.812 177.300 0.202 0.000 1.205 93 P CA 0.248 63.367 63.100 0.031 0.000 0.765 93 P CB 0.910 32.522 31.700 -0.146 0.000 0.828 94 A N 3.685 126.601 122.820 0.159 0.000 2.289 94 A HA 0.588 4.908 4.320 -0.000 0.000 0.298 94 A C 0.546 178.191 177.584 0.102 0.000 1.208 94 A CA -0.506 51.621 52.037 0.150 0.000 0.845 94 A CB 0.224 19.308 19.000 0.140 0.000 1.125 94 A HN 0.649 nan 8.150 nan 0.000 0.517 95 A N 2.015 124.900 122.820 0.109 0.000 2.287 95 A HA 0.522 4.842 4.320 -0.000 0.000 0.273 95 A C 0.058 177.689 177.584 0.078 0.000 1.091 95 A CA -0.385 51.711 52.037 0.097 0.000 0.817 95 A CB 0.273 19.378 19.000 0.174 0.000 1.069 95 A HN 0.809 nan 8.150 nan 0.000 0.492 96 D N 0.301 120.744 120.400 0.072 0.000 2.313 96 D HA 0.166 4.806 4.640 -0.000 0.000 0.239 96 D C 0.773 177.145 176.300 0.121 0.000 1.142 96 D CA -0.226 53.818 54.000 0.073 0.000 0.847 96 D CB 0.854 41.684 40.800 0.049 0.000 1.082 96 D HN 0.491 nan 8.370 nan 0.000 0.480 97 K N 1.388 121.867 120.400 0.132 0.000 2.227 97 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 97 K C 1.864 178.651 176.600 0.312 0.000 1.045 97 K CA 1.977 58.413 56.287 0.248 0.000 0.931 97 K CB -0.118 32.542 32.500 0.267 0.000 0.721 97 K HN 0.506 nan 8.250 nan 0.000 0.469 98 S N 0.175 115.989 115.700 0.189 0.000 2.469 98 S HA -0.115 4.355 4.470 -0.000 0.000 0.238 98 S C 1.799 176.479 174.600 0.132 0.000 0.998 98 S CA 1.449 59.729 58.200 0.133 0.000 0.957 98 S CB -0.539 62.712 63.200 0.085 0.000 0.764 98 S HN 0.436 nan 8.310 nan 0.000 0.514 99 T N 0.092 114.748 114.554 0.170 0.000 3.144 99 T HA 0.480 4.830 4.350 -0.000 0.000 0.249 99 T C 0.425 175.298 174.700 0.288 0.000 1.089 99 T CA -0.319 61.910 62.100 0.216 0.000 0.989 99 T CB -0.982 68.004 68.868 0.197 0.000 0.992 99 T HN 0.725 nan 8.240 nan 0.000 0.540 100 I N -2.696 118.018 120.570 0.242 0.000 2.969 100 I HA 0.821 4.991 4.170 -0.000 0.000 0.307 100 I C -1.481 174.737 176.117 0.169 0.000 1.149 100 I CA -1.897 59.529 61.300 0.210 0.000 1.008 100 I CB 2.443 40.590 38.000 0.245 0.000 1.232 100 I HN -0.289 nan 8.210 nan 0.000 0.435 101 V N 4.248 124.222 119.914 0.100 0.000 2.370 101 V HA 0.608 4.728 4.120 -0.000 0.000 0.283 101 V C -0.537 175.606 176.094 0.081 0.000 1.023 101 V CA -0.279 62.010 62.300 -0.019 0.000 0.857 101 V CB 0.690 32.494 31.823 -0.031 0.000 0.985 101 V HN 0.682 nan 8.190 nan 0.000 0.443 102 F N 3.860 123.826 119.950 0.027 0.000 2.643 102 F HA 0.949 5.476 4.527 -0.000 0.000 0.314 102 F C -3.087 172.747 175.800 0.056 0.000 1.096 102 F CA -3.086 54.934 58.000 0.033 0.000 0.953 102 F CB 0.868 39.883 39.000 0.026 0.000 1.345 102 F HN 0.236 nan 8.300 nan 0.000 0.468 103 P HA 0.389 nan 4.420 nan 0.000 0.278 103 P C -0.475 177.021 177.300 0.327 0.000 1.238 103 P CA -0.578 62.671 63.100 0.249 0.000 0.794 103 P CB 0.941 32.841 31.700 0.334 0.000 0.955 104 N N 1.942 120.760 118.700 0.197 0.000 2.368 104 N HA -0.019 4.721 4.740 -0.000 0.000 0.176 104 N C 0.157 175.774 175.510 0.177 0.000 1.021 104 N CA 0.271 53.448 53.050 0.210 0.000 0.888 104 N CB 0.040 38.597 38.487 0.116 0.000 0.995 104 N HN 0.447 nan 8.380 nan 0.000 0.437 105 K N 0.630 121.117 120.400 0.146 0.000 2.512 105 K HA 0.503 4.823 4.320 -0.000 0.000 0.263 105 K C -3.174 173.515 176.600 0.148 0.000 0.966 105 K CA -1.919 54.442 56.287 0.124 0.000 0.851 105 K CB 2.139 34.671 32.500 0.053 0.000 1.395 105 K HN -0.271 nan 8.250 nan 0.000 0.440 106 P HA 0.174 nan 4.420 nan 0.000 0.274 106 P C -0.341 176.932 177.300 -0.044 0.000 1.256 106 P CA -0.524 62.719 63.100 0.239 0.000 0.795 106 P CB 0.437 32.312 31.700 0.293 0.000 1.038 107 I N 1.000 121.400 120.570 -0.283 0.000 2.472 107 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 107 I C 0.702 176.746 176.117 -0.122 0.000 1.016 107 I CA -0.218 60.882 61.300 -0.333 0.000 1.348 107 I CB 0.257 37.893 38.000 -0.606 0.000 1.417 107 I HN 0.374 nan 8.210 nan 0.000 0.521 108 Q N 4.628 124.354 119.800 -0.123 0.000 2.509 108 Q HA 0.306 4.646 4.340 -0.000 0.000 0.236 108 Q C -0.917 175.004 176.000 -0.132 0.000 1.073 108 Q CA -0.448 55.297 55.803 -0.096 0.000 0.867 108 Q CB 0.202 28.869 28.738 -0.119 0.000 1.181 108 Q HN 0.354 nan 8.270 nan 0.000 0.526 109 F N 5.547 125.370 119.950 -0.213 0.000 2.571 109 F HA 0.195 4.722 4.527 -0.000 0.000 0.384 109 F C -1.408 174.169 175.800 -0.372 0.000 1.058 109 F CA -1.555 56.270 58.000 -0.292 0.000 1.200 109 F CB 0.390 39.268 39.000 -0.205 0.000 1.077 109 F HN 0.476 nan 8.300 nan 0.000 0.558 110 P HA -0.053 nan 4.420 nan 0.000 0.271 110 P C -0.383 176.580 177.300 -0.561 0.000 1.238 110 P CA -0.347 62.226 63.100 -0.880 0.000 0.794 110 P CB 0.661 31.450 31.700 -1.520 0.000 0.959 111 V N 0.515 120.240 119.914 -0.314 0.000 2.673 111 V HA 0.192 4.312 4.120 -0.000 0.000 0.303 111 V C 0.577 176.641 176.094 -0.050 0.000 1.046 111 V CA -0.062 62.171 62.300 -0.111 0.000 1.126 111 V CB 0.055 31.857 31.823 -0.035 0.000 0.934 111 V HN 0.812 nan 8.190 nan 0.000 0.487 112 A N 5.455 128.295 122.820 0.033 0.000 2.548 112 A HA 0.255 4.575 4.320 -0.000 0.000 0.247 112 A C 1.353 178.960 177.584 0.039 0.000 1.067 112 A CA 0.760 52.836 52.037 0.063 0.000 0.757 112 A CB 0.166 19.193 19.000 0.044 0.000 0.996 112 A HN 1.095 nan 8.150 nan 0.000 0.504 113 S N 0.702 116.369 115.700 -0.054 0.000 2.377 113 S HA 0.102 4.572 4.470 -0.000 0.000 0.223 113 S C 0.654 175.156 174.600 -0.164 0.000 1.030 113 S CA 1.277 59.310 58.200 -0.279 0.000 0.970 113 S CB -0.173 62.436 63.200 -0.984 0.000 0.830 113 S HN 0.809 nan 8.310 nan 0.000 0.473 114 V N 0.668 120.452 119.914 -0.217 0.000 2.925 114 V HA 0.601 4.721 4.120 -0.000 0.000 0.311 114 V C -0.986 175.056 176.094 -0.086 0.000 1.104 114 V CA -0.892 61.370 62.300 -0.064 0.000 0.954 114 V CB 1.932 33.642 31.823 -0.188 0.000 1.022 114 V HN 0.164 nan 8.190 nan 0.000 0.427 115 I N 1.902 122.468 120.570 -0.006 0.000 2.499 115 I HA 0.703 4.873 4.170 -0.000 0.000 0.288 115 I C -0.207 175.914 176.117 0.006 0.000 1.048 115 I CA -0.050 61.238 61.300 -0.020 0.000 1.062 115 I CB 2.330 40.339 38.000 0.015 0.000 1.238 115 I HN 0.852 nan 8.210 nan 0.000 0.426 116 T N 4.467 119.006 114.554 -0.025 0.000 2.696 116 T HA 0.635 4.985 4.350 -0.000 0.000 0.291 116 T C -1.866 172.839 174.700 0.008 0.000 1.095 116 T CA -0.468 61.641 62.100 0.014 0.000 1.026 116 T CB 1.968 70.848 68.868 0.021 0.000 1.390 116 T HN 0.776 nan 8.240 nan 0.000 0.513 117 E N 0.326 120.552 120.200 0.044 0.000 2.413 117 E HA 0.718 5.068 4.350 -0.000 0.000 0.277 117 E C -1.503 175.158 176.600 0.102 0.000 0.958 117 E CA -0.999 55.443 56.400 0.069 0.000 0.779 117 E CB 2.214 31.954 29.700 0.066 0.000 1.278 117 E HN 0.588 nan 8.360 nan 0.000 0.456 118 I N 0.995 121.655 120.570 0.150 0.000 2.499 118 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 118 I C -1.307 174.914 176.117 0.172 0.000 1.048 118 I CA -0.866 60.532 61.300 0.163 0.000 1.062 118 I CB 1.513 39.633 38.000 0.201 0.000 1.238 118 I HN 0.504 nan 8.210 nan 0.000 0.426 119 K N 5.635 126.113 120.400 0.129 0.000 2.218 119 K HA 0.416 4.736 4.320 -0.000 0.000 0.276 119 K C 1.104 177.777 176.600 0.122 0.000 1.022 119 K CA 0.202 56.557 56.287 0.114 0.000 0.946 119 K CB 1.517 34.065 32.500 0.080 0.000 1.000 119 K HN 0.757 nan 8.250 nan 0.000 0.468 120 A N 2.638 125.533 122.820 0.124 0.000 2.001 120 A HA -0.318 4.002 4.320 -0.000 0.000 0.224 120 A C 2.022 179.657 177.584 0.086 0.000 1.203 120 A CA 2.371 54.480 52.037 0.121 0.000 0.667 120 A CB -0.522 18.531 19.000 0.088 0.000 0.823 120 A HN 0.957 nan 8.150 nan 0.000 0.473 121 E N -1.225 119.017 120.200 0.070 0.000 2.216 121 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 121 E C 1.014 177.651 176.600 0.062 0.000 0.988 121 E CA 0.912 57.346 56.400 0.056 0.000 0.834 121 E CB -0.030 29.698 29.700 0.048 0.000 0.772 121 E HN 0.602 nan 8.360 nan 0.000 0.479 122 D N 0.501 120.948 120.400 0.079 0.000 2.183 122 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 122 D C 1.967 178.321 176.300 0.091 0.000 0.962 122 D CA 0.360 54.417 54.000 0.095 0.000 0.849 122 D CB -0.103 40.760 40.800 0.104 0.000 0.978 122 D HN 0.187 nan 8.370 nan 0.000 0.488 123 L N 1.132 122.402 121.223 0.079 0.000 2.046 123 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 123 L C 2.309 179.180 176.870 0.002 0.000 1.077 123 L CA 1.758 56.620 54.840 0.037 0.000 0.747 123 L CB -0.553 41.522 42.059 0.027 0.000 0.896 123 L HN -0.042 nan 8.230 nan 0.000 0.432 124 Q N -0.913 118.895 119.800 0.015 0.000 2.030 124 Q HA -0.310 4.030 4.340 -0.000 0.000 0.204 124 Q C 2.362 178.348 176.000 -0.023 0.000 0.986 124 Q CA 2.317 58.115 55.803 -0.007 0.000 0.843 124 Q CB -0.325 28.418 28.738 0.009 0.000 0.904 124 Q HN 0.716 nan 8.270 nan 0.000 0.420 125 Q N -0.115 119.682 119.800 -0.004 0.000 2.050 125 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 125 Q C 2.198 178.139 176.000 -0.098 0.000 0.980 125 Q CA 1.503 57.289 55.803 -0.029 0.000 0.840 125 Q CB -0.208 28.545 28.738 0.026 0.000 0.898 125 Q HN 0.465 nan 8.270 nan 0.000 0.424 126 L N 0.529 121.730 121.223 -0.036 0.000 2.127 126 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 126 L C 1.840 178.629 176.870 -0.135 0.000 1.089 126 L CA 1.528 56.325 54.840 -0.072 0.000 0.757 126 L CB -0.450 41.671 42.059 0.103 0.000 0.899 126 L HN 0.254 nan 8.230 nan 0.000 0.434 127 L N -0.863 120.299 121.223 -0.102 0.000 2.068 127 L HA -0.014 4.326 4.340 -0.000 0.000 0.204 127 L C 2.703 179.505 176.870 -0.113 0.000 1.076 127 L CA 1.211 55.987 54.840 -0.108 0.000 0.753 127 L CB -0.865 41.133 42.059 -0.102 0.000 0.910 127 L HN 0.173 nan 8.230 nan 0.000 0.439 128 R N -0.716 119.719 120.500 -0.107 0.000 2.070 128 R HA -0.083 4.257 4.340 -0.000 0.000 0.233 128 R C 2.265 178.486 176.300 -0.132 0.000 1.137 128 R CA 1.448 57.488 56.100 -0.099 0.000 0.945 128 R CB -1.411 28.842 30.300 -0.078 0.000 0.845 128 R HN 0.270 nan 8.270 nan 0.000 0.430 129 V N 1.246 121.040 119.914 -0.200 0.000 2.594 129 V HA -0.189 3.931 4.120 -0.000 0.000 0.253 129 V C 2.012 177.947 176.094 -0.266 0.000 1.069 129 V CA 1.817 63.955 62.300 -0.271 0.000 1.082 129 V CB -0.195 31.342 31.823 -0.476 0.000 0.680 129 V HN 0.252 nan 8.190 nan 0.000 0.469 130 S N -0.132 115.424 115.700 -0.240 0.000 2.355 130 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 130 S C 1.981 176.522 174.600 -0.098 0.000 1.031 130 S CA 1.647 59.752 58.200 -0.158 0.000 0.993 130 S CB -0.318 62.816 63.200 -0.111 0.000 0.859 130 S HN 0.572 nan 8.310 nan 0.000 0.453 131 R N 0.849 121.296 120.500 -0.089 0.000 2.105 131 R HA -0.053 4.287 4.340 -0.000 0.000 0.239 131 R C 2.427 178.693 176.300 -0.057 0.000 1.135 131 R CA 1.313 57.375 56.100 -0.062 0.000 0.967 131 R CB -0.822 29.442 30.300 -0.059 0.000 0.861 131 R HN 0.475 nan 8.270 nan 0.000 0.442 132 G N 0.331 109.088 108.800 -0.073 0.000 2.464 132 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 132 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 132 G C 0.982 175.852 174.900 -0.049 0.000 1.218 132 G CA 0.310 45.374 45.100 -0.060 0.000 0.794 132 G HN 0.198 nan 8.290 nan 0.000 0.542 133 L N 0.384 121.569 121.223 -0.063 0.000 2.762 133 L HA 0.097 4.437 4.340 -0.000 0.000 0.250 133 L C 0.841 177.701 176.870 -0.018 0.000 1.160 133 L CA 0.008 54.825 54.840 -0.038 0.000 0.951 133 L CB -0.603 41.431 42.059 -0.041 0.000 1.148 133 L HN 0.255 nan 8.230 nan 0.000 0.424 134 Q N -0.028 119.761 119.800 -0.018 0.000 2.453 134 Q HA -0.181 4.159 4.340 -0.000 0.000 0.294 134 Q C -0.438 175.569 176.000 0.011 0.000 1.295 134 Q CA 0.886 56.687 55.803 -0.003 0.000 0.853 134 Q CB -1.548 27.194 28.738 0.006 0.000 1.193 134 Q HN 0.502 nan 8.270 nan 0.000 0.461 135 I N 0.640 121.213 120.570 0.004 0.000 2.342 135 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 135 I C 0.959 177.093 176.117 0.029 0.000 1.010 135 I CA -0.066 61.252 61.300 0.030 0.000 1.308 135 I CB 1.100 39.114 38.000 0.023 0.000 1.400 135 I HN 0.222 nan 8.210 nan 0.000 0.488 136 D N 2.317 122.748 120.400 0.053 0.000 2.500 136 D HA 0.059 4.699 4.640 -0.000 0.000 0.218 136 D C 0.182 176.515 176.300 0.054 0.000 1.140 136 D CA 0.118 54.142 54.000 0.039 0.000 0.830 136 D CB 0.544 41.363 40.800 0.032 0.000 1.055 136 D HN 0.505 nan 8.370 nan 0.000 0.512 137 T N -1.190 113.420 114.554 0.094 0.000 2.889 137 T HA 0.651 5.001 4.350 -0.000 0.000 0.315 137 T C -0.277 174.538 174.700 0.192 0.000 1.291 137 T CA -1.032 61.136 62.100 0.113 0.000 1.028 137 T CB 1.883 70.803 68.868 0.088 0.000 1.235 137 T HN 0.251 nan 8.240 nan 0.000 0.491 138 I N -1.580 119.104 120.570 0.191 0.000 3.145 138 I HA 0.976 5.146 4.170 -0.000 0.000 0.313 138 I C -1.102 175.168 176.117 0.255 0.000 1.122 138 I CA -1.924 59.535 61.300 0.265 0.000 0.987 138 I CB 2.068 40.191 38.000 0.205 0.000 1.236 138 I HN 1.007 nan 8.210 nan 0.000 0.453 139 A N 3.886 126.894 122.820 0.313 0.000 2.375 139 A HA 0.762 5.082 4.320 -0.000 0.000 0.295 139 A C -0.938 176.802 177.584 0.260 0.000 1.066 139 A CA -0.452 51.744 52.037 0.264 0.000 0.722 139 A CB 1.011 20.159 19.000 0.246 0.000 1.206 139 A HN 0.668 nan 8.150 nan 0.000 0.435 140 I N 2.640 123.380 120.570 0.283 0.000 2.291 140 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 140 I C 0.463 176.818 176.117 0.397 0.000 1.050 140 I CA -0.012 61.473 61.300 0.307 0.000 1.245 140 I CB 1.475 39.659 38.000 0.307 0.000 1.405 140 I HN 0.644 nan 8.210 nan 0.000 0.478 141 T N 5.351 120.071 114.554 0.277 0.000 2.916 141 T HA 0.382 4.732 4.350 -0.000 0.000 0.292 141 T C -0.684 173.994 174.700 -0.036 0.000 1.064 141 T CA -0.912 61.267 62.100 0.133 0.000 1.011 141 T CB 1.347 70.240 68.868 0.042 0.000 1.152 141 T HN 0.662 nan 8.240 nan 0.000 0.510 142 N N 2.656 121.106 118.700 -0.417 0.000 2.518 142 N HA 0.368 5.108 4.740 -0.000 0.000 0.283 142 N C -0.898 174.544 175.510 -0.114 0.000 1.119 142 N CA -0.667 52.199 53.050 -0.307 0.000 0.983 142 N CB 1.447 39.633 38.487 -0.502 0.000 1.139 142 N HN 0.771 nan 8.380 nan 0.000 0.465 143 K N 1.620 122.014 120.400 -0.009 0.000 2.592 143 K HA 0.057 4.377 4.320 -0.000 0.000 0.265 143 K C -1.619 174.993 176.600 0.019 0.000 1.006 143 K CA -0.387 55.897 56.287 -0.005 0.000 0.907 143 K CB 0.722 33.218 32.500 -0.007 0.000 1.309 143 K HN 0.492 nan 8.250 nan 0.000 0.452 144 D N 3.456 123.861 120.400 0.008 0.000 2.737 144 D HA -0.165 4.475 4.640 -0.000 0.000 0.238 144 D C 0.577 176.893 176.300 0.026 0.000 1.157 144 D CA 1.997 56.002 54.000 0.009 0.000 0.694 144 D CB -1.190 39.613 40.800 0.005 0.000 1.021 144 D HN 1.169 nan 8.370 nan 0.000 0.420 145 G N 0.001 108.821 108.800 0.033 0.000 2.258 145 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.274 145 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.274 145 G C 0.203 175.172 174.900 0.115 0.000 1.021 145 G CA 1.217 46.346 45.100 0.048 0.000 0.798 145 G HN 0.584 nan 8.290 nan 0.000 0.507 146 K N -1.105 119.383 120.400 0.147 0.000 2.533 146 K HA 0.655 4.975 4.320 -0.000 0.000 0.272 146 K C -0.600 176.091 176.600 0.150 0.000 0.985 146 K CA -1.231 55.148 56.287 0.152 0.000 0.876 146 K CB 1.631 34.182 32.500 0.086 0.000 1.452 146 K HN -0.022 nan 8.250 nan 0.000 0.439 147 I N 2.864 123.517 120.570 0.137 0.000 2.339 147 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 147 I C -0.079 176.100 176.117 0.104 0.000 0.994 147 I CA -0.647 60.730 61.300 0.128 0.000 1.191 147 I CB 1.005 39.090 38.000 0.142 0.000 1.343 147 I HN 0.440 nan 8.210 nan 0.000 0.458 148 V N 5.527 125.498 119.914 0.096 0.000 3.001 148 V HA 0.679 4.799 4.120 -0.000 0.000 0.314 148 V C -0.512 175.632 176.094 0.082 0.000 1.099 148 V CA -0.811 61.525 62.300 0.061 0.000 0.989 148 V CB 2.745 34.579 31.823 0.019 0.000 1.040 148 V HN 0.468 nan 8.190 nan 0.000 0.434 149 I N 3.103 123.699 120.570 0.044 0.000 2.404 149 I HA 0.522 4.692 4.170 -0.000 0.000 0.293 149 I C -0.624 175.493 176.117 0.001 0.000 0.992 149 I CA -0.530 60.814 61.300 0.073 0.000 1.149 149 I CB 1.747 39.804 38.000 0.095 0.000 1.315 149 I HN 0.680 nan 8.210 nan 0.000 0.446 150 N N 4.306 123.045 118.700 0.065 0.000 2.342 150 N HA 0.437 5.177 4.740 -0.000 0.000 0.293 150 N C -0.303 175.159 175.510 -0.081 0.000 1.026 150 N CA -0.390 52.604 53.050 -0.093 0.000 0.857 150 N CB 2.458 40.895 38.487 -0.083 0.000 1.256 150 N HN 0.768 nan 8.380 nan 0.000 0.484 151 G N 0.986 109.687 108.800 -0.165 0.000 2.367 151 G HA2 0.573 4.533 3.960 -0.000 0.000 0.314 151 G HA3 0.573 4.533 3.960 -0.000 0.000 0.314 151 G C -1.256 173.501 174.900 -0.239 0.000 1.130 151 G CA -0.042 45.055 45.100 -0.004 0.000 0.864 151 G HN 0.401 nan 8.290 nan 0.000 0.486 152 Y N -0.074 120.272 120.300 0.077 0.000 2.588 152 Y HA 0.407 4.957 4.550 -0.000 0.000 0.343 152 Y C -0.049 175.876 175.900 0.042 0.000 1.065 152 Y CA -1.323 56.810 58.100 0.055 0.000 1.038 152 Y CB 2.457 40.946 38.460 0.047 0.000 1.297 152 Y HN 0.488 nan 8.280 nan 0.000 0.467 153 N N 1.709 120.532 118.700 0.205 0.000 2.936 153 N HA 0.123 4.863 4.740 -0.000 0.000 0.243 153 N C 0.497 176.070 175.510 0.104 0.000 1.149 153 N CA -0.235 52.885 53.050 0.116 0.000 0.914 153 N CB 0.619 39.152 38.487 0.076 0.000 1.179 153 N HN 0.742 nan 8.380 nan 0.000 0.502 154 K N 1.140 121.595 120.400 0.092 0.000 2.304 154 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 154 K C 1.223 177.845 176.600 0.038 0.000 1.044 154 K CA 1.159 57.477 56.287 0.052 0.000 0.932 154 K CB 0.197 32.716 32.500 0.032 0.000 0.735 154 K HN 0.301 nan 8.250 nan 0.000 0.468 155 V N 1.865 121.803 119.914 0.039 0.000 2.214 155 V HA -0.299 3.820 4.120 -0.000 0.000 0.247 155 V C 1.977 178.089 176.094 0.029 0.000 1.051 155 V CA 2.423 64.740 62.300 0.029 0.000 1.003 155 V CB -0.408 31.431 31.823 0.027 0.000 0.635 155 V HN 0.542 nan 8.190 nan 0.000 0.447 156 E N -0.442 119.781 120.200 0.038 0.000 2.474 156 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 156 E C 0.217 176.844 176.600 0.045 0.000 1.041 156 E CA 0.519 56.941 56.400 0.036 0.000 0.874 156 E CB 0.156 29.877 29.700 0.035 0.000 0.914 156 E HN 0.529 nan 8.360 nan 0.000 0.498 157 D N 1.317 121.751 120.400 0.058 0.000 2.861 157 D HA 0.019 4.659 4.640 -0.000 0.000 0.357 157 D C 0.978 177.295 176.300 0.028 0.000 1.250 157 D CA -0.089 53.950 54.000 0.066 0.000 0.802 157 D CB 0.505 41.386 40.800 0.135 0.000 1.141 157 D HN 0.003 nan 8.370 nan 0.000 0.489 158 S N -0.832 114.874 115.700 0.009 0.000 2.440 158 S HA -0.097 4.373 4.470 -0.000 0.000 0.238 158 S C 1.947 176.520 174.600 -0.046 0.000 1.010 158 S CA 1.313 59.506 58.200 -0.013 0.000 0.972 158 S CB -0.186 63.011 63.200 -0.005 0.000 0.774 158 S HN 0.287 nan 8.310 nan 0.000 0.501 159 G N 0.318 109.091 108.800 -0.044 0.000 2.551 159 G HA2 0.338 4.298 3.960 -0.000 0.000 0.216 159 G HA3 0.338 4.298 3.960 -0.000 0.000 0.216 159 G C 0.293 175.097 174.900 -0.160 0.000 1.137 159 G CA 0.159 45.216 45.100 -0.071 0.000 0.798 159 G HN 0.599 nan 8.290 nan 0.000 0.536 160 L N 0.522 121.626 121.223 -0.200 0.000 3.472 160 L HA -0.146 4.194 4.340 -0.000 0.000 0.596 160 L C 1.456 178.159 176.870 -0.278 0.000 1.310 160 L CA 1.141 55.624 54.840 -0.595 0.000 0.966 160 L CB -2.358 39.097 42.059 -1.007 0.000 1.626 160 L HN 0.418 nan 8.230 nan 0.000 0.865 161 T N -4.184 110.443 114.554 0.122 0.000 3.016 161 T HA 0.328 4.678 4.350 -0.000 0.000 0.271 161 T C 0.848 175.699 174.700 0.251 0.000 0.968 161 T CA -0.186 62.026 62.100 0.187 0.000 0.891 161 T CB 0.294 69.207 68.868 0.075 0.000 1.149 161 T HN 0.337 nan 8.240 nan 0.000 0.524 162 R N 2.897 123.582 120.500 0.307 0.000 2.477 162 R HA 0.361 4.701 4.340 -0.000 0.000 0.285 162 R C -2.899 173.443 176.300 0.070 0.000 1.415 162 R CA -1.823 54.373 56.100 0.160 0.000 1.446 162 R CB 1.229 31.594 30.300 0.108 0.000 1.110 162 R HN 0.359 nan 8.270 nan 0.000 0.590 163 P HA 0.046 nan 4.420 nan 0.000 0.271 163 P C -0.380 176.786 177.300 -0.223 0.000 1.216 163 P CA -0.067 62.700 63.100 -0.554 0.000 0.771 163 P CB 1.282 32.632 31.700 -0.582 0.000 0.864 164 K N 1.488 121.786 120.400 -0.171 0.000 2.334 164 K HA 0.058 4.378 4.320 -0.000 0.000 0.195 164 K C 0.173 176.804 176.600 0.052 0.000 1.045 164 K CA 0.590 56.857 56.287 -0.032 0.000 1.004 164 K CB 0.192 32.692 32.500 0.000 0.000 0.837 164 K HN 0.465 nan 8.250 nan 0.000 0.510 165 Y N -0.227 119.983 120.300 -0.150 0.000 2.534 165 Y HA 0.420 4.970 4.550 -0.000 0.000 0.345 165 Y C -1.536 174.296 175.900 -0.114 0.000 1.031 165 Y CA -1.245 56.794 58.100 -0.102 0.000 1.022 165 Y CB 2.503 40.921 38.460 -0.069 0.000 1.292 165 Y HN -0.296 nan 8.280 nan 0.000 0.459 166 S N 5.088 120.342 115.700 -0.743 0.000 2.619 166 S HA 0.672 5.142 4.470 -0.000 0.000 0.280 166 S C -2.361 171.805 174.600 -0.724 0.000 1.150 166 S CA -0.555 57.293 58.200 -0.586 0.000 0.978 166 S CB 0.828 63.857 63.200 -0.285 0.000 1.041 166 S HN 0.717 nan 8.310 nan 0.000 0.485 167 L N 4.646 125.563 121.223 -0.510 0.000 2.376 167 L HA 0.665 5.005 4.340 -0.000 0.000 0.275 167 L C -0.433 176.374 176.870 -0.105 0.000 0.987 167 L CA 0.139 54.801 54.840 -0.295 0.000 0.828 167 L CB 1.893 43.836 42.059 -0.193 0.000 1.249 167 L HN 0.553 nan 8.230 nan 0.000 0.409 168 T N 6.008 120.526 114.554 -0.060 0.000 2.749 168 T HA 0.375 4.725 4.350 -0.000 0.000 0.295 168 T C 1.126 175.843 174.700 0.028 0.000 0.936 168 T CA -0.120 61.977 62.100 -0.006 0.000 1.060 168 T CB 0.779 69.647 68.868 -0.001 0.000 0.904 168 T HN 0.571 nan 8.240 nan 0.000 0.500 169 L N 2.379 123.634 121.223 0.053 0.000 2.378 169 L HA 0.277 4.617 4.340 -0.000 0.000 0.195 169 L C 1.538 178.452 176.870 0.074 0.000 1.287 169 L CA 0.148 55.030 54.840 0.070 0.000 1.364 169 L CB -0.197 41.913 42.059 0.085 0.000 1.310 169 L HN 0.666 nan 8.230 nan 0.000 0.732 170 T N -3.366 111.242 114.554 0.090 0.000 2.942 170 T HA 0.325 4.675 4.350 -0.000 0.000 0.289 170 T C -0.637 174.139 174.700 0.126 0.000 1.044 170 T CA -0.984 61.175 62.100 0.098 0.000 1.023 170 T CB 1.713 70.642 68.868 0.102 0.000 1.123 170 T HN 0.009 nan 8.240 nan 0.000 0.512 171 D N 0.361 120.836 120.400 0.125 0.000 2.368 171 D HA 0.281 4.921 4.640 -0.000 0.000 0.240 171 D C -1.058 175.389 176.300 0.246 0.000 1.169 171 D CA 0.534 54.620 54.000 0.143 0.000 0.906 171 D CB 0.592 41.452 40.800 0.100 0.000 1.187 171 D HN 0.595 nan 8.370 nan 0.000 0.435 172 Y N 0.132 120.472 120.300 0.066 0.000 2.519 172 Y HA 0.161 4.711 4.550 -0.000 0.000 0.336 172 Y C -0.888 175.044 175.900 0.054 0.000 1.089 172 Y CA -0.725 57.426 58.100 0.085 0.000 1.025 172 Y CB 1.739 40.271 38.460 0.119 0.000 1.318 172 Y HN 0.216 nan 8.280 nan 0.000 0.452 173 D N 2.298 122.344 120.400 -0.590 0.000 2.486 173 D HA 0.156 4.796 4.640 -0.000 0.000 0.243 173 D C 0.859 176.736 176.300 -0.705 0.000 1.146 173 D CA 0.284 53.984 54.000 -0.500 0.000 0.821 173 D CB 0.893 41.570 40.800 -0.205 0.000 1.201 173 D HN 0.771 nan 8.370 nan 0.000 0.525 174 G N 1.348 109.430 108.800 -1.198 0.000 2.707 174 G HA2 0.042 4.002 3.960 -0.000 0.000 0.231 174 G HA3 0.042 4.002 3.960 -0.000 0.000 0.231 174 G C 1.071 175.763 174.900 -0.348 0.000 1.246 174 G CA 0.356 45.114 45.100 -0.570 0.000 0.852 174 G HN 0.129 nan 8.290 nan 0.000 0.584 175 S N 0.341 115.983 115.700 -0.097 0.000 2.593 175 S HA 0.078 4.548 4.470 -0.000 0.000 0.217 175 S C 0.791 175.357 174.600 -0.056 0.000 0.966 175 S CA -0.402 57.751 58.200 -0.079 0.000 0.914 175 S CB -0.066 63.100 63.200 -0.058 0.000 0.776 175 S HN 0.566 nan 8.310 nan 0.000 0.523 176 N N 2.481 121.184 118.700 0.005 0.000 2.413 176 N HA 0.360 5.100 4.740 -0.000 0.000 0.266 176 N C -0.832 174.636 175.510 -0.071 0.000 1.238 176 N CA -0.292 52.687 53.050 -0.118 0.000 0.972 176 N CB 0.429 38.666 38.487 -0.416 0.000 1.210 176 N HN 0.254 nan 8.380 nan 0.000 0.547 177 N N 0.102 118.706 118.700 -0.159 0.000 2.242 177 N HA 0.557 5.297 4.740 -0.000 0.000 0.292 177 N C -1.342 174.080 175.510 -0.146 0.000 1.125 177 N CA -0.326 52.573 53.050 -0.252 0.000 0.783 177 N CB 2.169 40.554 38.487 -0.170 0.000 1.558 177 N HN 0.468 nan 8.380 nan 0.000 0.472 178 F N -1.357 118.535 119.950 -0.098 0.000 2.746 178 F HA 0.447 4.974 4.527 -0.000 0.000 0.311 178 F C -1.513 174.131 175.800 -0.259 0.000 1.135 178 F CA -1.072 56.778 58.000 -0.251 0.000 0.954 178 F CB 1.082 39.853 39.000 -0.380 0.000 1.276 178 F HN 0.270 nan 8.300 nan 0.000 0.440 179 N N 1.654 120.306 118.700 -0.080 0.000 2.675 179 N HA 0.458 5.198 4.740 -0.000 0.000 0.254 179 N C -2.125 173.366 175.510 -0.031 0.000 1.224 179 N CA -0.294 52.758 53.050 0.005 0.000 0.777 179 N CB 0.469 38.952 38.487 -0.007 0.000 1.256 179 N HN 0.565 nan 8.380 nan 0.000 0.531 180 F N 1.684 121.751 119.950 0.195 0.000 2.444 180 F HA 0.298 4.825 4.527 -0.000 0.000 0.360 180 F C 0.508 176.359 175.800 0.084 0.000 1.106 180 F CA -0.628 57.425 58.000 0.089 0.000 1.170 180 F CB 0.717 39.721 39.000 0.006 0.000 1.113 180 F HN -0.004 nan 8.300 nan 0.000 0.521 181 V N 5.887 125.945 119.914 0.241 0.000 2.465 181 V HA 0.357 4.477 4.120 -0.000 0.000 0.279 181 V C 0.257 176.440 176.094 0.148 0.000 1.045 181 V CA -0.609 61.785 62.300 0.157 0.000 0.938 181 V CB 1.332 33.204 31.823 0.081 0.000 0.986 181 V HN 0.506 nan 8.190 nan 0.000 0.467 182 I N 4.033 124.686 120.570 0.138 0.000 2.466 182 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 182 I C 0.054 176.221 176.117 0.082 0.000 1.026 182 I CA -0.527 60.841 61.300 0.113 0.000 1.078 182 I CB 1.827 39.908 38.000 0.135 0.000 1.249 182 I HN 0.565 nan 8.210 nan 0.000 0.429 183 N N 6.029 124.763 118.700 0.057 0.000 2.406 183 N HA -0.002 4.738 4.740 -0.000 0.000 0.265 183 N C 0.882 176.399 175.510 0.013 0.000 1.203 183 N CA -0.027 53.045 53.050 0.036 0.000 0.945 183 N CB 0.847 39.349 38.487 0.026 0.000 1.165 183 N HN 0.622 nan 8.380 nan 0.000 0.485 184 M N 4.542 124.151 119.600 0.015 0.000 2.192 184 M HA -0.228 4.252 4.480 -0.000 0.000 0.256 184 M C 1.851 178.123 176.300 -0.047 0.000 1.076 184 M CA 1.632 56.923 55.300 -0.016 0.000 1.075 184 M CB -0.538 32.061 32.600 -0.002 0.000 1.368 184 M HN 0.686 nan 8.290 nan 0.000 0.406 185 A N -0.464 122.336 122.820 -0.032 0.000 2.076 185 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 185 A C 1.666 179.211 177.584 -0.064 0.000 1.160 185 A CA 1.838 53.849 52.037 -0.043 0.000 0.653 185 A CB -0.819 18.167 19.000 -0.024 0.000 0.801 185 A HN 0.664 nan 8.150 nan 0.000 0.455 186 N N -0.601 118.060 118.700 -0.066 0.000 2.336 186 N HA 0.068 4.808 4.740 -0.000 0.000 0.189 186 N C 0.436 175.846 175.510 -0.167 0.000 1.113 186 N CA 0.249 53.249 53.050 -0.083 0.000 0.858 186 N CB 0.078 38.543 38.487 -0.038 0.000 0.970 186 N HN 0.308 nan 8.380 nan 0.000 0.471 187 M N 0.819 120.297 119.600 -0.203 0.000 3.131 187 M HA 0.079 4.559 4.480 -0.000 0.000 0.213 187 M C 0.105 176.165 176.300 -0.400 0.000 1.307 187 M CA 0.203 55.297 55.300 -0.344 0.000 1.263 187 M CB -0.912 31.511 32.600 -0.294 0.000 1.419 187 M HN -0.117 nan 8.290 nan 0.000 0.446 188 K N 1.196 121.370 120.400 -0.377 0.000 3.233 188 K HA 0.259 4.579 4.320 -0.000 0.000 0.283 188 K C -0.130 176.117 176.600 -0.588 0.000 1.209 188 K CA 0.144 56.219 56.287 -0.352 0.000 1.197 188 K CB -0.503 31.872 32.500 -0.209 0.000 1.431 188 K HN 0.401 nan 8.250 nan 0.000 0.326 189 I N 2.560 122.681 120.570 -0.748 0.000 2.325 189 I HA -0.019 4.151 4.170 -0.000 0.000 0.291 189 I C 0.865 176.753 176.117 -0.380 0.000 1.019 189 I CA -0.646 60.072 61.300 -0.969 0.000 1.302 189 I CB 0.868 38.202 38.000 -1.111 0.000 1.401 189 I HN 0.371 nan 8.210 nan 0.000 0.485 190 Q N 8.879 128.652 119.800 -0.045 0.000 2.421 190 Q HA 0.322 4.662 4.340 -0.000 0.000 0.255 190 Q C -2.352 173.747 176.000 0.164 0.000 1.013 190 Q CA -1.567 54.298 55.803 0.104 0.000 0.895 190 Q CB 0.121 28.990 28.738 0.218 0.000 1.271 190 Q HN 0.328 nan 8.270 nan 0.000 0.460 191 P HA 0.132 nan 4.420 nan 0.000 0.267 191 P C 0.025 177.486 177.300 0.269 0.000 1.201 191 P CA 0.770 63.963 63.100 0.156 0.000 0.775 191 P CB 0.422 32.170 31.700 0.081 0.000 0.854 192 G N 1.043 110.013 108.800 0.283 0.000 2.359 192 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.314 192 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.314 192 G C -1.533 173.489 174.900 0.204 0.000 1.364 192 G CA -0.868 44.336 45.100 0.172 0.000 0.978 192 G HN 0.547 nan 8.290 nan 0.000 0.615 193 N N 0.109 118.801 118.700 -0.014 0.000 2.444 193 N HA 0.540 5.280 4.740 -0.000 0.000 0.271 193 N C -1.269 174.171 175.510 -0.116 0.000 1.069 193 N CA 0.233 53.306 53.050 0.039 0.000 0.965 193 N CB 1.059 39.546 38.487 0.000 0.000 1.092 193 N HN 0.396 nan 8.380 nan 0.000 0.476 194 Y N 0.157 120.522 120.300 0.109 0.000 2.409 194 Y HA 0.270 4.820 4.550 -0.000 0.000 0.343 194 Y C 0.608 176.559 175.900 0.084 0.000 0.973 194 Y CA -0.928 57.254 58.100 0.135 0.000 1.064 194 Y CB 1.783 40.403 38.460 0.266 0.000 1.207 194 Y HN 0.271 nan 8.280 nan 0.000 0.452 195 K N 2.922 123.412 120.400 0.151 0.000 2.276 195 K HA 0.535 4.855 4.320 -0.000 0.000 0.285 195 K C -1.425 175.164 176.600 -0.019 0.000 1.062 195 K CA -0.307 56.010 56.287 0.050 0.000 0.918 195 K CB 0.589 33.094 32.500 0.009 0.000 1.055 195 K HN 0.551 nan 8.250 nan 0.000 0.477 196 V N 6.594 126.448 119.914 -0.101 0.000 2.407 196 V HA 0.309 4.429 4.120 -0.000 0.000 0.278 196 V C -0.026 175.891 176.094 -0.295 0.000 1.037 196 V CA -0.488 61.609 62.300 -0.338 0.000 0.900 196 V CB 1.225 32.829 31.823 -0.364 0.000 0.983 196 V HN 0.838 nan 8.190 nan 0.000 0.459 197 M N 6.599 125.970 119.600 -0.382 0.000 2.078 197 M HA 0.526 5.006 4.480 -0.000 0.000 0.320 197 M C -1.040 175.110 176.300 -0.251 0.000 0.969 197 M CA -0.178 54.974 55.300 -0.246 0.000 0.929 197 M CB 1.476 33.973 32.600 -0.173 0.000 1.504 197 M HN 0.386 nan 8.290 nan 0.000 0.419 198 L N 2.285 123.328 121.223 -0.299 0.000 2.325 198 L HA 0.618 4.958 4.340 -0.000 0.000 0.279 198 L C -1.144 175.475 176.870 -0.419 0.000 1.054 198 L CA -0.475 54.061 54.840 -0.507 0.000 0.804 198 L CB 1.251 42.822 42.059 -0.813 0.000 1.200 198 L HN 0.726 nan 8.230 nan 0.000 0.436 199 W N 2.391 123.275 121.300 -0.695 0.000 2.900 199 W HA 0.673 5.333 4.660 -0.000 0.000 0.336 199 W C -0.687 175.453 176.519 -0.632 0.000 1.064 199 W CA -0.668 56.312 57.345 -0.609 0.000 1.237 199 W CB 1.908 31.078 29.460 -0.482 0.000 1.391 199 W HN 0.437 nan 8.180 nan 0.000 0.468 200 G N 2.640 110.672 108.800 -1.281 0.000 2.542 200 G HA2 0.802 4.762 3.960 -0.000 0.000 0.311 200 G HA3 0.802 4.762 3.960 -0.000 0.000 0.311 200 G C -1.718 172.576 174.900 -1.011 0.000 1.298 200 G CA -0.562 43.755 45.100 -1.304 0.000 0.973 200 G HN 1.220 nan 8.290 nan 0.000 0.487 201 A N 1.220 123.629 122.820 -0.686 0.000 2.686 201 A HA 0.758 5.078 4.320 -0.000 0.000 0.299 201 A C 0.741 178.266 177.584 -0.099 0.000 1.151 201 A CA 0.594 52.440 52.037 -0.318 0.000 0.851 201 A CB 0.225 18.911 19.000 -0.523 0.000 1.448 201 A HN 2.650 nan 8.150 nan 0.000 0.404 202 G N 1.961 110.801 108.800 0.066 0.000 2.591 202 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.298 202 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.298 202 G C 0.479 175.426 174.900 0.080 0.000 1.195 202 G CA 0.816 45.931 45.100 0.026 0.000 0.989 202 G HN 0.665 nan 8.290 nan 0.000 0.551 203 D N 1.809 122.226 120.400 0.029 0.000 2.349 203 D HA 0.094 4.734 4.640 -0.000 0.000 0.224 203 D C 0.937 177.244 176.300 0.011 0.000 1.029 203 D CA 0.692 54.713 54.000 0.036 0.000 0.879 203 D CB 0.078 40.892 40.800 0.023 0.000 0.906 203 D HN 0.418 nan 8.370 nan 0.000 0.528 204 K N 1.007 121.371 120.400 -0.061 0.000 2.267 204 K HA 0.327 4.646 4.320 -0.000 0.000 0.282 204 K C -0.326 176.063 176.600 -0.353 0.000 1.078 204 K CA -0.411 55.797 56.287 -0.133 0.000 0.903 204 K CB 2.021 34.461 32.500 -0.100 0.000 1.111 204 K HN -0.178 nan 8.250 nan 0.000 0.475 205 V N -0.486 119.336 119.914 -0.155 0.000 2.577 205 V HA 0.908 5.027 4.120 -0.000 0.000 0.303 205 V C -0.782 175.308 176.094 -0.006 0.000 1.042 205 V CA -0.850 61.339 62.300 -0.187 0.000 0.872 205 V CB 1.521 33.335 31.823 -0.014 0.000 0.998 205 V HN 0.750 nan 8.190 nan 0.000 0.423 206 A N 3.507 126.366 122.820 0.066 0.000 2.486 206 A HA 1.042 5.362 4.320 -0.000 0.000 0.300 206 A C -0.312 177.429 177.584 0.262 0.000 1.048 206 A CA -0.237 51.937 52.037 0.228 0.000 0.696 206 A CB 1.885 21.107 19.000 0.371 0.000 1.278 206 A HN 2.340 nan 8.150 nan 0.000 0.405 207 A N 1.349 124.272 122.820 0.172 0.000 2.350 207 A HA 0.820 5.140 4.320 -0.000 0.000 0.324 207 A C -0.396 177.050 177.584 -0.230 0.000 1.118 207 A CA -0.616 51.391 52.037 -0.050 0.000 0.783 207 A CB 1.169 20.099 19.000 -0.118 0.000 1.236 207 A HN 0.838 nan 8.150 nan 0.000 0.457 208 K N 2.184 122.171 120.400 -0.689 0.000 2.545 208 K HA 0.558 4.878 4.320 -0.000 0.000 0.252 208 K C -1.990 174.313 176.600 -0.495 0.000 0.948 208 K CA -0.348 55.500 56.287 -0.732 0.000 0.827 208 K CB 0.746 32.275 32.500 -1.619 0.000 1.128 208 K HN 0.502 nan 8.250 nan 0.000 0.429 209 F N 2.564 122.463 119.950 -0.085 0.000 2.405 209 F HA 0.324 4.851 4.527 -0.000 0.000 0.355 209 F C 0.403 176.351 175.800 0.247 0.000 1.121 209 F CA -0.507 57.549 58.000 0.094 0.000 1.112 209 F CB 1.451 40.478 39.000 0.045 0.000 1.126 209 F HN 0.486 nan 8.300 nan 0.000 0.481 210 E N 2.152 122.552 120.200 0.334 0.000 2.199 210 E HA 0.630 4.980 4.350 -0.000 0.000 0.269 210 E C -0.959 175.682 176.600 0.067 0.000 0.899 210 E CA -0.468 56.046 56.400 0.190 0.000 0.772 210 E CB 1.491 31.211 29.700 0.033 0.000 1.155 210 E HN 0.695 nan 8.360 nan 0.000 0.408 211 S N 1.394 117.034 115.700 -0.100 0.000 2.811 211 S HA 0.275 4.745 4.470 -0.000 0.000 0.311 211 S C 0.676 175.179 174.600 -0.162 0.000 1.152 211 S CA -0.098 57.899 58.200 -0.338 0.000 0.864 211 S CB 1.088 63.782 63.200 -0.843 0.000 1.226 211 S HN 0.498 nan 8.310 nan 0.000 0.541 212 S N -0.368 115.238 115.700 -0.157 0.000 2.561 212 S HA 0.046 4.516 4.470 -0.000 0.000 0.225 212 S C 1.069 175.626 174.600 -0.072 0.000 0.977 212 S CA 0.284 58.431 58.200 -0.089 0.000 0.926 212 S CB -0.472 62.681 63.200 -0.078 0.000 0.769 212 S HN 0.650 nan 8.310 nan 0.000 0.533 213 Q N -0.061 119.688 119.800 -0.085 0.000 2.580 213 Q HA 0.344 4.684 4.340 -0.000 0.000 0.239 213 Q C 0.236 176.207 176.000 -0.047 0.000 0.873 213 Q CA 0.580 56.347 55.803 -0.060 0.000 0.951 213 Q CB 0.784 29.489 28.738 -0.055 0.000 1.172 213 Q HN 0.462 nan 8.270 nan 0.000 0.616 214 V N -0.029 119.865 119.914 -0.034 0.000 3.164 214 V HA 0.612 4.732 4.120 -0.000 0.000 0.313 214 V C -0.579 175.484 176.094 -0.051 0.000 1.188 214 V CA -0.759 61.507 62.300 -0.058 0.000 1.058 214 V CB 2.087 33.853 31.823 -0.094 0.000 1.110 214 V HN 0.016 nan 8.190 nan 0.000 0.453 215 S N -0.449 115.137 115.700 -0.191 0.000 2.543 215 S HA 0.759 5.229 4.470 -0.000 0.000 0.271 215 S C -1.921 172.509 174.600 -0.284 0.000 1.148 215 S CA -0.487 57.672 58.200 -0.070 0.000 0.914 215 S CB 1.420 64.632 63.200 0.020 0.000 1.096 215 S HN 0.549 nan 8.310 nan 0.000 0.471 216 Y N 0.499 120.887 120.300 0.146 0.000 2.391 216 Y HA 0.600 5.150 4.550 -0.000 0.000 0.341 216 Y C -0.308 175.667 175.900 0.124 0.000 0.965 216 Y CA -0.967 57.189 58.100 0.093 0.000 1.067 216 Y CB 1.486 39.958 38.460 0.020 0.000 1.199 216 Y HN 0.387 nan 8.280 nan 0.000 0.450 217 V N 5.481 125.583 119.914 0.314 0.000 2.398 217 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 217 V C -0.314 175.922 176.094 0.237 0.000 1.026 217 V CA -0.687 61.746 62.300 0.222 0.000 0.868 217 V CB 1.304 33.278 31.823 0.252 0.000 0.982 217 V HN 0.599 nan 8.190 nan 0.000 0.443 218 I N 3.829 124.525 120.570 0.210 0.000 2.498 218 I HA 0.644 4.814 4.170 -0.000 0.000 0.290 218 I C 0.304 176.517 176.117 0.160 0.000 1.032 218 I CA -0.734 60.671 61.300 0.176 0.000 1.073 218 I CB 2.051 40.157 38.000 0.176 0.000 1.251 218 I HN 0.639 nan 8.210 nan 0.000 0.426 219 A N 7.657 130.552 122.820 0.125 0.000 2.401 219 A HA 0.696 5.016 4.320 -0.000 0.000 0.259 219 A C -0.175 177.464 177.584 0.092 0.000 1.103 219 A CA -0.237 51.865 52.037 0.109 0.000 0.789 219 A CB 0.412 19.463 19.000 0.085 0.000 1.035 219 A HN 0.729 nan 8.150 nan 0.000 0.491 220 M N 2.083 121.735 119.600 0.087 0.000 2.423 220 M HA 0.285 4.765 4.480 -0.000 0.000 0.335 220 M C -0.129 176.223 176.300 0.087 0.000 1.177 220 M CA -0.731 54.623 55.300 0.090 0.000 1.038 220 M CB 1.207 33.865 32.600 0.096 0.000 1.641 220 M HN 0.653 nan 8.290 nan 0.000 0.455 221 E N 1.010 121.261 120.200 0.084 0.000 2.438 221 E HA 0.024 4.374 4.350 -0.000 0.000 0.261 221 E C 0.711 177.353 176.600 0.070 0.000 1.103 221 E CA 0.083 56.522 56.400 0.066 0.000 0.959 221 E CB 0.429 30.162 29.700 0.054 0.000 0.958 221 E HN 0.816 nan 8.360 nan 0.000 0.447 222 A N 2.448 125.299 122.820 0.051 0.000 2.067 222 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 222 A C 1.311 178.920 177.584 0.042 0.000 1.158 222 A CA 1.166 53.231 52.037 0.047 0.000 0.661 222 A CB -0.188 18.831 19.000 0.032 0.000 0.801 222 A HN 0.440 nan 8.150 nan 0.000 0.452 223 D N 0.909 121.328 120.400 0.032 0.000 2.182 223 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 223 D C 0.837 177.152 176.300 0.026 0.000 0.986 223 D CA 0.862 54.870 54.000 0.012 0.000 0.847 223 D CB -0.619 40.175 40.800 -0.011 0.000 0.942 223 D HN 0.318 nan 8.370 nan 0.000 0.467 224 S N 0.135 115.874 115.700 0.066 0.000 2.558 224 S HA 0.131 4.601 4.470 -0.000 0.000 0.297 224 S C 0.717 175.358 174.600 0.068 0.000 1.283 224 S CA 0.381 58.637 58.200 0.092 0.000 1.044 224 S CB 0.407 63.729 63.200 0.203 0.000 0.789 224 S HN 0.432 nan 8.310 nan 0.000 0.500 225 T N 0.405 114.966 114.554 0.012 0.000 2.952 225 T HA 0.668 5.018 4.350 -0.000 0.000 0.305 225 T C -1.109 173.605 174.700 0.022 0.000 1.064 225 T CA -0.935 61.175 62.100 0.017 0.000 1.008 225 T CB 1.727 70.578 68.868 -0.030 0.000 1.078 225 T HN 0.929 nan 8.240 nan 0.000 0.459 226 H N 1.122 120.150 119.070 -0.071 0.000 3.037 226 H HA 0.443 4.999 4.556 -0.000 0.000 0.336 226 H C -2.041 173.305 175.328 0.031 0.000 1.323 226 H CA -0.901 55.153 56.048 0.009 0.000 1.159 226 H CB 1.297 31.149 29.762 0.150 0.000 1.882 226 H HN 0.704 nan 8.280 nan 0.000 0.535 227 D N 1.395 121.736 120.400 -0.098 0.000 3.018 227 D HA 0.297 4.937 4.640 -0.000 0.000 0.331 227 D C -0.733 175.453 176.300 -0.191 0.000 1.334 227 D CA -0.244 53.635 54.000 -0.201 0.000 0.900 227 D CB -0.316 40.381 40.800 -0.171 0.000 1.059 227 D HN 0.144 nan 8.370 nan 0.000 0.498 228 F N 0.000 120.014 119.950 0.107 0.000 2.286 228 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 228 F CA 0.000 58.123 58.000 0.206 0.000 1.383 228 F CB 0.000 39.215 39.000 0.358 0.000 1.145 228 F HN 0.000 nan 8.300 nan 0.000 0.574