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 1bqk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADFEVHMLNK GKDGAMVFEP ASLKVAPGDT VTFIPTDKGH NVETIKGMIP DATA SEQUENCE DGAEAFKSKI NENYKVTFTA PGVYGVKCTP HYGMGMVGVV QVGDAPANLE DATA SEQUENCE AVKGAKNPKK AQERLDAALA ALGN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.519 177.584 -0.108 0.000 1.274 1 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 1 A CB 0.000 18.920 19.000 -0.134 0.000 0.831 2 D N 0.314 120.554 120.400 -0.268 0.000 2.362 2 D HA 0.779 5.420 4.640 0.002 0.000 0.247 2 D C -1.148 174.906 176.300 -0.410 0.000 1.050 2 D CA 0.384 54.271 54.000 -0.188 0.000 0.839 2 D CB 1.386 42.109 40.800 -0.129 0.000 1.283 2 D HN 0.282 nan 8.370 nan 0.000 0.477 3 F N 0.201 120.109 119.950 -0.069 0.000 2.611 3 F HA 0.390 4.918 4.527 0.002 0.000 0.324 3 F C 0.479 176.199 175.800 -0.133 0.000 1.061 3 F CA -0.831 57.118 58.000 -0.084 0.000 0.954 3 F CB 1.956 40.901 39.000 -0.091 0.000 1.301 3 F HN 0.009 nan 8.300 nan 0.000 0.482 4 E N 0.816 121.058 120.200 0.069 0.000 2.248 4 E HA 0.648 4.999 4.350 0.002 0.000 0.267 4 E C -1.616 174.932 176.600 -0.087 0.000 0.877 4 E CA -0.866 55.485 56.400 -0.081 0.000 0.759 4 E CB 3.026 32.678 29.700 -0.080 0.000 1.182 4 E HN 0.228 nan 8.360 nan 0.000 0.418 5 V N 3.322 123.100 119.914 -0.227 0.000 2.487 5 V HA 0.242 4.363 4.120 0.002 0.000 0.298 5 V C -0.539 175.553 176.094 -0.004 0.000 1.028 5 V CA -0.792 61.465 62.300 -0.072 0.000 0.860 5 V CB 1.514 33.233 31.823 -0.172 0.000 0.991 5 V HN 0.664 nan 8.190 nan 0.000 0.427 6 H N 5.228 124.388 119.070 0.151 0.000 2.458 6 H HA 0.514 5.071 4.556 0.001 0.000 0.330 6 H C -0.549 174.854 175.328 0.126 0.000 1.111 6 H CA -0.460 55.669 56.048 0.134 0.000 1.245 6 H CB 1.789 31.595 29.762 0.073 0.000 1.456 6 H HN 0.484 nan 8.280 nan 0.000 0.488 7 M N 4.823 124.513 119.600 0.150 0.000 2.061 7 M HA 0.330 4.811 4.480 0.002 0.000 0.346 7 M C -0.737 175.442 176.300 -0.203 0.000 1.112 7 M CA -0.185 55.018 55.300 -0.161 0.000 1.021 7 M CB 0.833 33.362 32.600 -0.117 0.000 1.530 7 M HN 0.221 nan 8.290 nan 0.000 0.437 8 L N 2.311 123.347 121.223 -0.312 0.000 2.370 8 L HA 0.466 4.807 4.340 0.002 0.000 0.266 8 L C 0.831 177.601 176.870 -0.168 0.000 1.002 8 L CA -0.794 53.961 54.840 -0.143 0.000 0.818 8 L CB 2.009 44.033 42.059 -0.057 0.000 1.325 8 L HN 0.580 nan 8.230 nan 0.000 0.418 9 N N 1.274 119.989 118.700 0.024 0.000 2.270 9 N HA -0.063 4.678 4.740 0.002 0.000 0.181 9 N C -0.330 175.157 175.510 -0.038 0.000 1.016 9 N CA 0.954 54.020 53.050 0.026 0.000 0.870 9 N CB 0.068 38.586 38.487 0.053 0.000 0.979 9 N HN 0.549 nan 8.380 nan 0.000 0.431 10 K N -1.518 118.863 120.400 -0.031 0.000 2.542 10 K HA 0.679 5.000 4.320 0.002 0.000 0.259 10 K C -0.520 176.065 176.600 -0.025 0.000 0.932 10 K CA -1.000 55.269 56.287 -0.031 0.000 0.820 10 K CB 2.080 34.568 32.500 -0.020 0.000 1.345 10 K HN -0.050 nan 8.250 nan 0.000 0.432 11 G N 1.025 109.813 108.800 -0.021 0.000 2.782 11 G HA2 0.194 4.155 3.960 0.002 0.000 0.304 11 G HA3 0.194 4.155 3.960 0.002 0.000 0.304 11 G C -0.334 174.563 174.900 -0.005 0.000 1.315 11 G CA -0.696 44.397 45.100 -0.012 0.000 0.791 11 G HN 0.608 nan 8.290 nan 0.000 0.519 12 K N -0.797 119.604 120.400 0.001 0.000 2.103 12 K HA -0.130 4.191 4.320 0.002 0.000 0.207 12 K C 1.175 177.779 176.600 0.007 0.000 1.048 12 K CA 2.010 58.300 56.287 0.005 0.000 0.930 12 K CB -0.079 32.426 32.500 0.008 0.000 0.716 12 K HN 0.332 nan 8.250 nan 0.000 0.444 13 D N -0.414 119.994 120.400 0.012 0.000 2.328 13 D HA 0.127 4.768 4.640 0.002 0.000 0.226 13 D C 0.310 176.615 176.300 0.008 0.000 1.066 13 D CA 0.837 54.846 54.000 0.015 0.000 0.861 13 D CB 0.466 41.283 40.800 0.029 0.000 0.912 13 D HN 0.516 nan 8.370 nan 0.000 0.521 14 G N -0.441 108.359 108.800 -0.000 0.000 2.378 14 G HA2 0.154 4.115 3.960 0.002 0.000 0.198 14 G HA3 0.154 4.115 3.960 0.002 0.000 0.198 14 G C -0.431 174.458 174.900 -0.019 0.000 1.223 14 G CA -0.363 44.732 45.100 -0.007 0.000 1.088 14 G HN 0.456 nan 8.290 nan 0.000 0.530 15 A N -0.668 122.136 122.820 -0.025 0.000 2.340 15 A HA 0.720 5.041 4.320 0.002 0.000 0.268 15 A C 1.019 178.562 177.584 -0.068 0.000 1.100 15 A CA 0.874 52.883 52.037 -0.046 0.000 0.803 15 A CB 0.080 19.054 19.000 -0.043 0.000 1.043 15 A HN 2.086 nan 8.150 nan 0.000 0.488 16 M N -0.134 119.396 119.600 -0.117 0.000 3.655 16 M HA -0.137 4.344 4.480 0.002 0.000 0.163 16 M C -0.267 175.933 176.300 -0.167 0.000 1.450 16 M CA 0.681 55.870 55.300 -0.185 0.000 0.973 16 M CB -3.031 29.452 32.600 -0.195 0.000 1.310 16 M HN 1.389 nan 8.290 nan 0.000 0.488 17 V N -1.063 118.719 119.914 -0.220 0.000 3.040 17 V HA 0.888 5.009 4.120 0.002 0.000 0.312 17 V C -0.374 175.575 176.094 -0.241 0.000 1.115 17 V CA -1.137 61.080 62.300 -0.139 0.000 0.998 17 V CB 2.784 34.589 31.823 -0.029 0.000 1.042 17 V HN 0.291 nan 8.190 nan 0.000 0.433 18 F N 0.853 120.824 119.950 0.036 0.000 2.404 18 F HA 0.654 5.181 4.527 0.001 0.000 0.339 18 F C 0.636 176.485 175.800 0.082 0.000 1.105 18 F CA -0.151 57.900 58.000 0.085 0.000 1.087 18 F CB 1.568 40.656 39.000 0.147 0.000 1.143 18 F HN 0.604 nan 8.300 nan 0.000 0.491 19 E N 5.055 125.425 120.200 0.284 0.000 2.244 19 E HA 0.282 4.633 4.350 0.002 0.000 0.260 19 E C -2.549 174.175 176.600 0.206 0.000 0.884 19 E CA -2.106 54.410 56.400 0.193 0.000 0.777 19 E CB 2.177 31.951 29.700 0.123 0.000 1.197 19 E HN 0.216 nan 8.360 nan 0.000 0.416 20 P HA 0.116 nan 4.420 nan 0.000 0.276 20 P C -0.241 177.139 177.300 0.134 0.000 1.244 20 P CA -0.158 63.010 63.100 0.113 0.000 0.801 20 P CB 1.368 33.107 31.700 0.065 0.000 1.006 21 A N 0.721 123.613 122.820 0.120 0.000 2.238 21 A HA 0.189 4.510 4.320 0.002 0.000 0.210 21 A C 1.005 178.623 177.584 0.057 0.000 1.179 21 A CA 0.535 52.650 52.037 0.130 0.000 0.827 21 A CB -0.222 18.866 19.000 0.146 0.000 0.856 21 A HN 0.499 nan 8.150 nan 0.000 0.488 22 S N -0.313 115.401 115.700 0.024 0.000 2.672 22 S HA 0.645 5.116 4.470 0.002 0.000 0.291 22 S C -1.564 173.003 174.600 -0.055 0.000 1.145 22 S CA -0.426 57.765 58.200 -0.015 0.000 1.013 22 S CB 0.969 64.166 63.200 -0.005 0.000 1.017 22 S HN 0.483 nan 8.310 nan 0.000 0.487 23 L N 4.311 125.465 121.223 -0.114 0.000 2.455 23 L HA 0.657 4.998 4.340 0.002 0.000 0.264 23 L C -1.128 175.586 176.870 -0.260 0.000 0.968 23 L CA -0.316 54.401 54.840 -0.204 0.000 0.827 23 L CB 1.985 43.880 42.059 -0.273 0.000 1.317 23 L HN 0.656 nan 8.230 nan 0.000 0.407 24 K N 4.239 124.470 120.400 -0.281 0.000 2.307 24 K HA 0.766 5.088 4.320 0.002 0.000 0.263 24 K C -1.226 175.138 176.600 -0.393 0.000 0.973 24 K CA -0.635 55.495 56.287 -0.262 0.000 0.846 24 K CB 1.504 33.919 32.500 -0.142 0.000 1.100 24 K HN 0.594 nan 8.250 nan 0.000 0.438 25 V N 0.250 119.934 119.914 -0.383 0.000 3.126 25 V HA 0.879 5.000 4.120 0.002 0.000 0.314 25 V C -0.505 175.522 176.094 -0.111 0.000 1.138 25 V CA -1.028 61.061 62.300 -0.352 0.000 1.034 25 V CB 1.454 33.009 31.823 -0.447 0.000 1.075 25 V HN 0.839 nan 8.190 nan 0.000 0.442 26 A N 1.847 124.677 122.820 0.018 0.000 2.279 26 A HA 0.873 5.194 4.320 0.002 0.000 0.303 26 A C -2.602 175.014 177.584 0.054 0.000 1.108 26 A CA -1.921 50.140 52.037 0.040 0.000 0.830 26 A CB 0.032 19.075 19.000 0.072 0.000 1.106 26 A HN 0.823 nan 8.150 nan 0.000 0.493 27 P HA 0.258 nan 4.420 nan 0.000 0.264 27 P C 0.935 178.286 177.300 0.085 0.000 1.193 27 P CA 1.947 65.097 63.100 0.083 0.000 0.763 27 P CB 0.614 32.358 31.700 0.072 0.000 0.810 28 G N 1.890 110.752 108.800 0.102 0.000 2.195 28 G HA2 -0.194 3.767 3.960 0.002 0.000 0.246 28 G HA3 -0.194 3.767 3.960 0.002 0.000 0.246 28 G C 0.096 175.048 174.900 0.088 0.000 0.984 28 G CA -0.268 44.879 45.100 0.078 0.000 0.633 28 G HN 0.480 nan 8.290 nan 0.000 0.525 29 D N 1.121 121.599 120.400 0.130 0.000 2.357 29 D HA 0.537 5.178 4.640 0.002 0.000 0.242 29 D C 1.049 177.461 176.300 0.186 0.000 1.153 29 D CA 1.135 55.236 54.000 0.169 0.000 0.918 29 D CB 1.157 42.115 40.800 0.263 0.000 1.181 29 D HN 0.487 nan 8.370 nan 0.000 0.435 30 T N -2.421 112.230 114.554 0.161 0.000 2.885 30 T HA 0.651 5.002 4.350 0.002 0.000 0.285 30 T C -0.549 174.248 174.700 0.162 0.000 1.019 30 T CA -0.795 61.364 62.100 0.099 0.000 1.010 30 T CB 1.156 70.017 68.868 -0.010 0.000 1.022 30 T HN 0.021 nan 8.240 nan 0.000 0.466 31 V N 2.746 122.723 119.914 0.104 0.000 2.531 31 V HA 0.508 4.630 4.120 0.002 0.000 0.301 31 V C 0.080 176.081 176.094 -0.154 0.000 1.034 31 V CA -0.770 61.532 62.300 0.003 0.000 0.865 31 V CB 2.034 33.859 31.823 0.004 0.000 0.995 31 V HN 1.142 nan 8.190 nan 0.000 0.424 32 T N 5.417 119.857 114.554 -0.190 0.000 2.767 32 T HA 0.578 4.929 4.350 0.002 0.000 0.284 32 T C -0.530 174.032 174.700 -0.230 0.000 0.973 32 T CA -0.012 62.007 62.100 -0.136 0.000 0.996 32 T CB 0.364 69.179 68.868 -0.087 0.000 0.927 32 T HN 0.303 nan 8.240 nan 0.000 0.456 33 F N 3.389 123.387 119.950 0.080 0.000 2.390 33 F HA 0.466 4.994 4.527 0.001 0.000 0.361 33 F C 0.461 176.319 175.800 0.096 0.000 1.124 33 F CA -0.856 57.227 58.000 0.137 0.000 1.149 33 F CB 0.352 39.501 39.000 0.248 0.000 1.160 33 F HN 0.349 nan 8.300 nan 0.000 0.501 34 I N 6.301 126.943 120.570 0.119 0.000 2.354 34 I HA 0.270 4.441 4.170 0.002 0.000 0.292 34 I C -2.006 174.186 176.117 0.124 0.000 0.989 34 I CA -2.164 59.163 61.300 0.045 0.000 1.188 34 I CB 1.818 39.708 38.000 -0.182 0.000 1.342 34 I HN 0.321 nan 8.210 nan 0.000 0.457 35 P HA 0.095 nan 4.420 nan 0.000 0.237 35 P C 0.535 177.933 177.300 0.163 0.000 1.788 35 P CA -0.114 63.089 63.100 0.172 0.000 1.061 35 P CB 0.185 31.973 31.700 0.148 0.000 1.967 36 T N -0.717 113.948 114.554 0.185 0.000 2.746 36 T HA -0.054 4.297 4.350 0.002 0.000 0.267 36 T C 0.765 175.551 174.700 0.144 0.000 1.039 36 T CA 1.348 63.558 62.100 0.183 0.000 1.142 36 T CB -0.182 68.830 68.868 0.239 0.000 0.866 36 T HN 0.337 nan 8.240 nan 0.000 0.444 37 D N 0.935 121.441 120.400 0.177 0.000 2.228 37 D HA 0.323 4.964 4.640 0.002 0.000 0.247 37 D C -0.135 176.282 176.300 0.196 0.000 0.995 37 D CA -0.514 53.593 54.000 0.178 0.000 0.903 37 D CB 1.237 42.171 40.800 0.224 0.000 1.205 37 D HN -0.051 nan 8.370 nan 0.000 0.459 38 K N -0.206 120.242 120.400 0.080 0.000 2.168 38 K HA 0.461 4.782 4.320 0.002 0.000 0.258 38 K C 0.992 177.507 176.600 -0.143 0.000 1.010 38 K CA -0.404 55.892 56.287 0.014 0.000 0.929 38 K CB 0.819 33.320 32.500 0.002 0.000 0.998 38 K HN 0.726 nan 8.250 nan 0.000 0.479 39 G N 1.359 110.066 108.800 -0.156 0.000 2.144 39 G HA2 -0.158 3.803 3.960 0.002 0.000 0.218 39 G HA3 -0.158 3.803 3.960 0.002 0.000 0.218 39 G C -0.183 174.512 174.900 -0.341 0.000 0.988 39 G CA -0.198 44.753 45.100 -0.248 0.000 0.659 39 G HN 0.619 nan 8.290 nan 0.000 0.522 40 H N 0.209 119.321 119.070 0.070 0.000 2.771 40 H HA 0.721 5.279 4.556 0.003 0.000 0.367 40 H C 0.348 175.695 175.328 0.031 0.000 1.172 40 H CA 0.081 56.164 56.048 0.059 0.000 1.186 40 H CB 2.106 31.899 29.762 0.051 0.000 1.790 40 H HN 0.506 nan 8.280 nan 0.000 0.556 41 N N -0.427 118.373 118.700 0.166 0.000 3.316 41 N HA 0.363 5.105 4.740 0.002 0.000 0.300 41 N C -1.649 173.936 175.510 0.125 0.000 1.567 41 N CA -0.670 52.430 53.050 0.084 0.000 0.821 41 N CB 1.921 40.399 38.487 -0.015 0.000 1.748 41 N HN 0.355 nan 8.380 nan 0.000 0.603 42 V N -0.978 118.931 119.914 -0.007 0.000 2.760 42 V HA 0.664 4.785 4.120 0.002 0.000 0.309 42 V C -1.308 174.718 176.094 -0.115 0.000 1.077 42 V CA -0.391 61.879 62.300 -0.051 0.000 0.910 42 V CB 1.534 33.127 31.823 -0.384 0.000 1.008 42 V HN 0.921 nan 8.190 nan 0.000 0.424 43 E N 3.037 123.150 120.200 -0.145 0.000 2.343 43 E HA 0.531 4.882 4.350 0.002 0.000 0.278 43 E C -0.768 175.592 176.600 -0.401 0.000 0.910 43 E CA -0.582 55.669 56.400 -0.247 0.000 0.757 43 E CB 2.236 31.818 29.700 -0.197 0.000 1.218 43 E HN 0.849 nan 8.360 nan 0.000 0.435 44 T N 1.319 115.492 114.554 -0.635 0.000 2.926 44 T HA 0.341 4.692 4.350 0.002 0.000 0.307 44 T C 0.723 175.227 174.700 -0.326 0.000 1.059 44 T CA -0.401 61.387 62.100 -0.521 0.000 1.122 44 T CB 0.285 68.807 68.868 -0.577 0.000 0.972 44 T HN 0.343 nan 8.240 nan 0.000 0.545 45 I N 2.180 122.603 120.570 -0.246 0.000 2.395 45 I HA 0.194 4.365 4.170 0.002 0.000 0.289 45 I C 0.982 177.010 176.117 -0.148 0.000 1.023 45 I CA -0.832 60.337 61.300 -0.218 0.000 1.350 45 I CB 0.807 38.720 38.000 -0.144 0.000 1.409 45 I HN 0.563 nan 8.210 nan 0.000 0.507 46 K N 4.549 124.873 120.400 -0.127 0.000 2.484 46 K HA 0.121 4.442 4.320 0.002 0.000 0.280 46 K C 1.056 177.625 176.600 -0.052 0.000 1.013 46 K CA 0.819 57.059 56.287 -0.080 0.000 1.029 46 K CB 0.219 32.687 32.500 -0.053 0.000 0.902 46 K HN 1.019 nan 8.250 nan 0.000 0.481 47 G N 2.758 111.525 108.800 -0.055 0.000 2.179 47 G HA2 -0.289 3.672 3.960 0.002 0.000 0.260 47 G HA3 -0.289 3.672 3.960 0.002 0.000 0.260 47 G C 0.345 175.211 174.900 -0.056 0.000 0.977 47 G CA 0.246 45.319 45.100 -0.045 0.000 0.641 47 G HN 0.612 nan 8.290 nan 0.000 0.533 48 M N 0.568 120.123 119.600 -0.075 0.000 2.876 48 M HA 0.446 4.927 4.480 0.002 0.000 0.367 48 M C 0.275 176.491 176.300 -0.140 0.000 1.242 48 M CA -0.050 55.200 55.300 -0.083 0.000 0.889 48 M CB 0.419 32.989 32.600 -0.050 0.000 1.353 48 M HN 0.431 nan 8.290 nan 0.000 0.511 49 I N -2.547 117.914 120.570 -0.181 0.000 2.730 49 I HA 0.792 4.963 4.170 0.002 0.000 0.298 49 I C -2.763 173.171 176.117 -0.306 0.000 1.089 49 I CA -2.292 58.812 61.300 -0.327 0.000 1.041 49 I CB 1.988 39.851 38.000 -0.229 0.000 1.235 49 I HN -0.116 nan 8.210 nan 0.000 0.423 50 P HA 0.221 nan 4.420 nan 0.000 0.276 50 P C -1.098 176.121 177.300 -0.135 0.000 1.261 50 P CA -0.203 62.748 63.100 -0.249 0.000 0.800 50 P CB 0.438 31.980 31.700 -0.262 0.000 1.066 51 D N -0.327 120.027 120.400 -0.077 0.000 2.443 51 D HA 0.271 4.912 4.640 0.002 0.000 0.239 51 D C 1.594 177.888 176.300 -0.010 0.000 1.136 51 D CA 1.529 55.507 54.000 -0.037 0.000 0.879 51 D CB -0.128 40.658 40.800 -0.023 0.000 1.195 51 D HN 0.718 nan 8.370 nan 0.000 0.443 52 G N 0.518 109.322 108.800 0.007 0.000 2.199 52 G HA2 -0.165 3.796 3.960 0.002 0.000 0.254 52 G HA3 -0.165 3.796 3.960 0.002 0.000 0.254 52 G C 0.439 175.377 174.900 0.063 0.000 0.982 52 G CA 0.377 45.496 45.100 0.033 0.000 0.632 52 G HN 0.859 nan 8.290 nan 0.000 0.529 53 A N 0.057 122.916 122.820 0.064 0.000 2.282 53 A HA 0.775 5.097 4.320 0.002 0.000 0.319 53 A C 0.246 177.897 177.584 0.111 0.000 1.121 53 A CA 0.341 52.462 52.037 0.141 0.000 0.836 53 A CB 0.628 19.738 19.000 0.184 0.000 1.146 53 A HN 1.072 nan 8.150 nan 0.000 0.494 54 E N 0.774 121.070 120.200 0.160 0.000 2.207 54 E HA 0.667 5.018 4.350 0.002 0.000 0.270 54 E C -0.137 176.550 176.600 0.144 0.000 0.927 54 E CA -0.737 55.736 56.400 0.122 0.000 0.799 54 E CB 1.649 31.418 29.700 0.114 0.000 1.172 54 E HN 0.755 nan 8.360 nan 0.000 0.404 55 A N 2.421 125.273 122.820 0.053 0.000 2.406 55 A HA 0.487 4.808 4.320 0.002 0.000 0.243 55 A C -0.540 177.080 177.584 0.060 0.000 1.082 55 A CA -0.293 51.719 52.037 -0.042 0.000 0.786 55 A CB -0.247 18.706 19.000 -0.079 0.000 1.029 55 A HN 0.606 nan 8.150 nan 0.000 0.495 56 F N -1.364 118.592 119.950 0.010 0.000 2.626 56 F HA 0.814 5.342 4.527 0.001 0.000 0.311 56 F C -0.663 175.079 175.800 -0.097 0.000 1.088 56 F CA -1.239 56.757 58.000 -0.007 0.000 0.949 56 F CB 1.946 40.988 39.000 0.069 0.000 1.322 56 F HN 0.565 nan 8.300 nan 0.000 0.461 57 K N 2.046 122.519 120.400 0.122 0.000 2.619 57 K HA 0.472 4.793 4.320 0.002 0.000 0.251 57 K C -1.183 175.280 176.600 -0.229 0.000 0.987 57 K CA -0.394 55.851 56.287 -0.071 0.000 0.844 57 K CB 1.787 34.240 32.500 -0.079 0.000 1.237 57 K HN 1.065 nan 8.250 nan 0.000 0.447 58 S N 2.884 118.307 115.700 -0.460 0.000 2.669 58 S HA 0.467 4.938 4.470 0.002 0.000 0.270 58 S C -0.148 174.310 174.600 -0.238 0.000 1.225 58 S CA -0.785 57.038 58.200 -0.629 0.000 0.991 58 S CB 1.057 63.687 63.200 -0.951 0.000 0.987 58 S HN 0.454 nan 8.310 nan 0.000 0.552 59 K N 0.837 121.155 120.400 -0.135 0.000 2.118 59 K HA 0.387 4.708 4.320 0.002 0.000 0.264 59 K C 0.189 176.771 176.600 -0.030 0.000 1.000 59 K CA -0.778 55.476 56.287 -0.055 0.000 0.929 59 K CB 0.329 32.821 32.500 -0.014 0.000 1.021 59 K HN 0.596 nan 8.250 nan 0.000 0.463 60 I N 3.190 123.745 120.570 -0.024 0.000 2.826 60 I HA -0.197 3.974 4.170 0.002 0.000 0.295 60 I C 0.814 176.941 176.117 0.016 0.000 1.213 60 I CA 0.795 62.090 61.300 -0.008 0.000 1.436 60 I CB -0.549 37.433 38.000 -0.030 0.000 1.348 60 I HN 0.649 nan 8.210 nan 0.000 0.570 61 N N 2.134 120.860 118.700 0.044 0.000 2.965 61 N HA -0.206 4.535 4.740 0.002 0.000 0.232 61 N C 0.324 175.879 175.510 0.076 0.000 0.913 61 N CA 1.360 54.446 53.050 0.060 0.000 0.981 61 N CB -0.892 37.617 38.487 0.036 0.000 1.077 61 N HN 0.884 nan 8.380 nan 0.000 0.589 62 E N 0.729 120.978 120.200 0.081 0.000 2.313 62 E HA 0.399 4.750 4.350 0.002 0.000 0.272 62 E C -0.659 176.033 176.600 0.154 0.000 1.038 62 E CA -0.609 55.854 56.400 0.105 0.000 0.863 62 E CB 0.549 30.314 29.700 0.108 0.000 1.060 62 E HN 0.091 nan 8.360 nan 0.000 0.402 63 N N 1.988 120.771 118.700 0.140 0.000 2.405 63 N HA 0.080 4.821 4.740 0.002 0.000 0.260 63 N C -1.757 173.873 175.510 0.199 0.000 1.152 63 N CA -0.095 53.043 53.050 0.147 0.000 0.948 63 N CB 0.292 38.827 38.487 0.081 0.000 1.111 63 N HN 0.405 nan 8.380 nan 0.000 0.485 64 Y N 2.528 122.885 120.300 0.094 0.000 2.356 64 Y HA 0.320 4.871 4.550 0.001 0.000 0.334 64 Y C -0.537 175.405 175.900 0.070 0.000 0.958 64 Y CA -0.896 57.243 58.100 0.066 0.000 1.196 64 Y CB 0.664 39.167 38.460 0.072 0.000 1.137 64 Y HN 0.263 nan 8.280 nan 0.000 0.485 65 K N 5.499 125.679 120.400 -0.367 0.000 2.211 65 K HA 0.587 4.908 4.320 0.002 0.000 0.275 65 K C -1.295 174.954 176.600 -0.585 0.000 1.024 65 K CA -0.813 55.278 56.287 -0.328 0.000 0.887 65 K CB 1.885 34.251 32.500 -0.224 0.000 1.084 65 K HN 0.354 nan 8.250 nan 0.000 0.463 66 V N 2.412 122.050 119.914 -0.461 0.000 2.487 66 V HA 0.213 4.334 4.120 0.002 0.000 0.298 66 V C -0.181 175.610 176.094 -0.506 0.000 1.028 66 V CA -0.843 61.060 62.300 -0.663 0.000 0.860 66 V CB 1.914 33.170 31.823 -0.945 0.000 0.991 66 V HN 0.727 nan 8.190 nan 0.000 0.427 67 T N 5.607 119.898 114.554 -0.438 0.000 2.738 67 T HA 0.505 4.856 4.350 0.002 0.000 0.298 67 T C -0.357 174.166 174.700 -0.295 0.000 0.962 67 T CA 0.039 61.993 62.100 -0.243 0.000 0.972 67 T CB -0.070 68.712 68.868 -0.142 0.000 0.928 67 T HN 0.299 nan 8.240 nan 0.000 0.474 68 F N 3.070 122.958 119.950 -0.104 0.000 2.472 68 F HA 0.243 4.773 4.527 0.005 0.000 0.364 68 F C 1.919 177.706 175.800 -0.020 0.000 1.090 68 F CA -0.267 57.658 58.000 -0.125 0.000 1.188 68 F CB 0.995 39.866 39.000 -0.215 0.000 1.105 68 F HN 0.660 nan 8.300 nan 0.000 0.536 69 T N 0.621 115.285 114.554 0.183 0.000 3.252 69 T HA 0.401 4.752 4.350 0.002 0.000 0.233 69 T C 0.942 175.766 174.700 0.206 0.000 0.975 69 T CA 0.316 62.509 62.100 0.156 0.000 1.318 69 T CB -0.506 68.424 68.868 0.104 0.000 1.014 69 T HN 0.517 nan 8.240 nan 0.000 0.418 70 A N 4.575 127.554 122.820 0.264 0.000 2.477 70 A HA 0.552 4.873 4.320 0.002 0.000 0.246 70 A C -2.126 175.623 177.584 0.274 0.000 1.078 70 A CA -1.335 50.835 52.037 0.222 0.000 0.770 70 A CB -0.412 18.696 19.000 0.180 0.000 1.011 70 A HN 0.552 nan 8.150 nan 0.000 0.494 71 P HA 0.517 nan 4.420 nan 0.000 0.274 71 P C 0.370 177.732 177.300 0.102 0.000 1.231 71 P CA 0.795 63.981 63.100 0.144 0.000 0.790 71 P CB 1.255 33.002 31.700 0.079 0.000 0.951 72 G N -0.217 108.640 108.800 0.094 0.000 2.346 72 G HA2 0.109 4.070 3.960 0.002 0.000 0.294 72 G HA3 0.109 4.070 3.960 0.002 0.000 0.294 72 G C -1.680 173.241 174.900 0.035 0.000 1.294 72 G CA -0.713 44.389 45.100 0.004 0.000 0.962 72 G HN 0.416 nan 8.290 nan 0.000 0.508 73 V N 0.606 120.491 119.914 -0.048 0.000 2.439 73 V HA 0.609 4.730 4.120 0.002 0.000 0.282 73 V C -0.806 175.247 176.094 -0.068 0.000 1.039 73 V CA -0.432 61.867 62.300 -0.001 0.000 0.913 73 V CB 1.060 32.870 31.823 -0.022 0.000 0.983 73 V HN 0.572 nan 8.190 nan 0.000 0.460 74 Y N 2.201 122.474 120.300 -0.044 0.000 2.328 74 Y HA 0.655 5.206 4.550 0.000 0.000 0.337 74 Y C 0.778 176.659 175.900 -0.031 0.000 0.966 74 Y CA -0.646 57.453 58.100 -0.002 0.000 1.136 74 Y CB 1.890 40.415 38.460 0.109 0.000 1.170 74 Y HN 0.705 nan 8.280 nan 0.000 0.470 75 G N 2.398 111.239 108.800 0.068 0.000 2.338 75 G HA2 0.538 4.499 3.960 0.002 0.000 0.298 75 G HA3 0.538 4.499 3.960 0.002 0.000 0.298 75 G C -0.866 174.014 174.900 -0.033 0.000 1.140 75 G CA -0.589 44.520 45.100 0.016 0.000 0.860 75 G HN 0.617 nan 8.290 nan 0.000 0.470 76 V N 0.112 119.983 119.914 -0.072 0.000 2.864 76 V HA 0.949 5.070 4.120 0.002 0.000 0.314 76 V C -0.449 175.569 176.094 -0.126 0.000 1.073 76 V CA -1.259 60.936 62.300 -0.175 0.000 0.956 76 V CB 1.723 33.383 31.823 -0.272 0.000 1.023 76 V HN 1.024 nan 8.190 nan 0.000 0.435 77 K N 1.855 122.202 120.400 -0.089 0.000 2.480 77 K HA 0.746 5.067 4.320 0.002 0.000 0.258 77 K C -1.192 175.564 176.600 0.259 0.000 0.990 77 K CA -0.631 55.730 56.287 0.125 0.000 0.857 77 K CB 1.945 34.341 32.500 -0.173 0.000 1.384 77 K HN 0.835 nan 8.250 nan 0.000 0.446 78 C N 2.500 122.023 119.300 0.373 0.000 2.325 78 C HA 0.268 4.729 4.460 0.002 0.000 0.347 78 C C 1.474 176.528 174.990 0.107 0.000 1.263 78 C CA -0.079 59.077 59.018 0.231 0.000 1.806 78 C CB -0.386 27.460 27.740 0.177 0.000 2.405 78 C HN 0.917 nan 8.230 nan 0.000 0.537 79 T N 6.305 120.864 114.554 0.009 0.000 2.635 79 T HA -0.102 4.249 4.350 0.002 0.000 0.267 79 T C -0.629 174.051 174.700 -0.034 0.000 1.040 79 T CA 2.395 64.473 62.100 -0.037 0.000 1.156 79 T CB -1.005 67.822 68.868 -0.068 0.000 0.863 79 T HN 0.786 nan 8.240 nan 0.000 0.430 80 P HA -0.021 nan 4.420 nan 0.000 0.225 80 P C 0.382 177.545 177.300 -0.228 0.000 1.156 80 P CA 1.250 64.189 63.100 -0.268 0.000 0.787 80 P CB -0.159 31.237 31.700 -0.506 0.000 0.802 81 H N -3.041 116.100 119.070 0.119 0.000 2.528 81 H HA 0.124 4.681 4.556 0.002 0.000 0.282 81 H C 1.340 176.771 175.328 0.172 0.000 1.097 81 H CA -0.448 55.673 56.048 0.122 0.000 1.121 81 H CB -0.107 29.727 29.762 0.120 0.000 1.590 81 H HN -0.039 nan 8.280 nan 0.000 0.553 82 Y N 1.378 121.748 120.300 0.116 0.000 2.181 82 Y HA -0.097 4.454 4.550 0.001 0.000 0.288 82 Y C 2.296 178.243 175.900 0.078 0.000 1.146 82 Y CA 1.681 59.837 58.100 0.094 0.000 1.164 82 Y CB -0.531 37.962 38.460 0.056 0.000 0.982 82 Y HN 0.228 nan 8.280 nan 0.000 0.515 83 G N -0.362 108.451 108.800 0.022 0.000 2.471 83 G HA2 -0.196 3.765 3.960 0.002 0.000 0.219 83 G HA3 -0.196 3.765 3.960 0.002 0.000 0.219 83 G C 1.465 176.346 174.900 -0.032 0.000 1.125 83 G CA 0.729 45.770 45.100 -0.098 0.000 0.775 83 G HN 0.450 nan 8.290 nan 0.000 0.548 84 M N 0.222 119.853 119.600 0.052 0.000 2.561 84 M HA 0.238 4.719 4.480 0.002 0.000 0.238 84 M C 1.686 178.013 176.300 0.044 0.000 1.131 84 M CA 0.697 56.026 55.300 0.049 0.000 1.046 84 M CB 0.537 33.184 32.600 0.077 0.000 1.532 84 M HN 0.313 nan 8.290 nan 0.000 0.497 85 G N 1.593 110.428 108.800 0.058 0.000 2.131 85 G HA2 -0.259 3.702 3.960 0.002 0.000 0.223 85 G HA3 -0.259 3.702 3.960 0.002 0.000 0.223 85 G C 0.097 175.084 174.900 0.145 0.000 0.990 85 G CA -0.215 44.932 45.100 0.078 0.000 0.671 85 G HN 0.488 nan 8.290 nan 0.000 0.521 86 M N 1.589 121.303 119.600 0.190 0.000 2.557 86 M HA 0.529 5.010 4.480 0.002 0.000 0.328 86 M C 0.395 176.944 176.300 0.415 0.000 1.423 86 M CA -0.362 55.047 55.300 0.183 0.000 1.418 86 M CB 0.162 32.807 32.600 0.074 0.000 1.381 86 M HN 0.650 nan 8.290 nan 0.000 0.467 87 V N 1.351 121.548 119.914 0.471 0.000 3.159 87 V HA 1.116 5.237 4.120 0.002 0.000 0.308 87 V C -0.445 175.856 176.094 0.345 0.000 1.190 87 V CA -0.421 62.136 62.300 0.428 0.000 1.037 87 V CB 1.541 33.534 31.823 0.282 0.000 1.060 87 V HN 0.715 nan 8.190 nan 0.000 0.437 88 G N -0.201 108.642 108.800 0.071 0.000 2.649 88 G HA2 0.804 4.765 3.960 0.002 0.000 0.290 88 G HA3 0.804 4.765 3.960 0.002 0.000 0.290 88 G C -1.249 173.635 174.900 -0.026 0.000 1.426 88 G CA -0.114 44.985 45.100 -0.001 0.000 0.794 88 G HN 2.062 nan 8.290 nan 0.000 0.483 89 V N -2.394 117.512 119.914 -0.013 0.000 2.760 89 V HA 0.861 4.982 4.120 0.002 0.000 0.309 89 V C -0.916 175.150 176.094 -0.047 0.000 1.077 89 V CA -1.028 61.266 62.300 -0.009 0.000 0.910 89 V CB 1.463 33.286 31.823 -0.000 0.000 1.008 89 V HN 0.752 nan 8.190 nan 0.000 0.424 90 V N 4.613 124.491 119.914 -0.060 0.000 2.444 90 V HA 0.500 4.621 4.120 0.002 0.000 0.294 90 V C -0.145 175.852 176.094 -0.161 0.000 1.022 90 V CA -0.303 61.868 62.300 -0.215 0.000 0.850 90 V CB 1.430 32.965 31.823 -0.479 0.000 0.992 90 V HN 1.083 nan 8.190 nan 0.000 0.426 91 Q N 3.741 123.438 119.800 -0.172 0.000 2.303 91 Q HA 0.578 4.919 4.340 0.002 0.000 0.257 91 Q C -1.416 174.493 176.000 -0.152 0.000 0.941 91 Q CA -0.422 55.321 55.803 -0.100 0.000 0.931 91 Q CB 1.812 30.502 28.738 -0.079 0.000 1.215 91 Q HN 0.607 nan 8.270 nan 0.000 0.437 92 V N 4.759 124.638 119.914 -0.058 0.000 2.311 92 V HA 0.670 4.792 4.120 0.002 0.000 0.275 92 V C 0.493 176.593 176.094 0.010 0.000 1.022 92 V CA 0.406 62.675 62.300 -0.052 0.000 0.830 92 V CB 0.306 32.157 31.823 0.046 0.000 1.012 92 V HN 1.059 nan 8.190 nan 0.000 0.452 93 G N 4.853 113.645 108.800 -0.013 0.000 2.757 93 G HA2 -0.118 3.843 3.960 0.002 0.000 0.638 93 G HA3 -0.118 3.843 3.960 0.002 0.000 0.638 93 G C -0.913 173.985 174.900 -0.003 0.000 1.344 93 G CA -0.672 44.431 45.100 0.006 0.000 0.855 93 G HN 0.611 nan 8.290 nan 0.000 0.537 94 D N 0.323 120.725 120.400 0.003 0.000 2.348 94 D HA 0.631 5.272 4.640 0.002 0.000 0.249 94 D C 1.030 177.331 176.300 0.001 0.000 1.110 94 D CA 1.194 55.194 54.000 -0.000 0.000 0.967 94 D CB 1.068 41.870 40.800 0.003 0.000 1.139 94 D HN 1.906 nan 8.370 nan 0.000 0.466 95 A N 1.185 124.004 122.820 -0.002 0.000 2.203 95 A HA -0.115 4.206 4.320 0.002 0.000 0.279 95 A C -1.948 175.634 177.584 -0.003 0.000 1.396 95 A CA -0.401 51.635 52.037 -0.002 0.000 0.747 95 A CB -1.699 17.301 19.000 0.000 0.000 1.151 95 A HN 0.361 nan 8.150 nan 0.000 0.345 96 P HA 0.373 nan 4.420 nan 0.000 0.271 96 P C 0.899 178.190 177.300 -0.015 0.000 1.233 96 P CA 0.641 63.736 63.100 -0.009 0.000 0.764 96 P CB 1.081 32.773 31.700 -0.013 0.000 0.825 97 A N 4.372 127.183 122.820 -0.016 0.000 2.066 97 A HA -0.139 4.183 4.320 0.002 0.000 0.218 97 A C 1.493 179.061 177.584 -0.027 0.000 1.157 97 A CA 1.028 53.054 52.037 -0.018 0.000 0.670 97 A CB -0.703 18.289 19.000 -0.015 0.000 0.804 97 A HN 0.650 nan 8.150 nan 0.000 0.453 98 N N -0.123 118.553 118.700 -0.040 0.000 2.235 98 N HA 0.035 4.777 4.740 0.002 0.000 0.209 98 N C 1.035 176.519 175.510 -0.043 0.000 1.122 98 N CA 0.168 53.189 53.050 -0.049 0.000 0.845 98 N CB -0.231 38.209 38.487 -0.078 0.000 1.004 98 N HN 0.261 nan 8.380 nan 0.000 0.499 99 L N 1.498 122.702 121.223 -0.032 0.000 1.989 99 L HA -0.121 4.220 4.340 0.002 0.000 0.211 99 L C 1.921 178.779 176.870 -0.020 0.000 1.071 99 L CA 1.974 56.799 54.840 -0.025 0.000 0.749 99 L CB -0.475 41.573 42.059 -0.018 0.000 0.890 99 L HN 0.041 nan 8.230 nan 0.000 0.431 100 E N -0.078 120.111 120.200 -0.018 0.000 2.150 100 E HA -0.134 4.218 4.350 0.002 0.000 0.193 100 E C 2.187 178.778 176.600 -0.016 0.000 0.985 100 E CA 1.171 57.562 56.400 -0.014 0.000 0.814 100 E CB -0.512 29.181 29.700 -0.012 0.000 0.752 100 E HN 0.652 nan 8.360 nan 0.000 0.466 101 A N 1.127 123.934 122.820 -0.022 0.000 1.930 101 A HA -0.086 4.235 4.320 0.002 0.000 0.217 101 A C 2.569 180.139 177.584 -0.024 0.000 1.175 101 A CA 1.011 53.034 52.037 -0.024 0.000 0.627 101 A CB -0.538 18.443 19.000 -0.031 0.000 0.815 101 A HN 0.130 nan 8.150 nan 0.000 0.443 102 V N 0.130 120.027 119.914 -0.028 0.000 2.515 102 V HA -0.224 3.897 4.120 0.002 0.000 0.250 102 V C 2.345 178.434 176.094 -0.010 0.000 1.058 102 V CA 2.170 64.456 62.300 -0.024 0.000 1.064 102 V CB -0.548 31.256 31.823 -0.032 0.000 0.675 102 V HN 0.545 nan 8.190 nan 0.000 0.461 103 K N 0.058 120.453 120.400 -0.008 0.000 2.211 103 K HA -0.072 4.249 4.320 0.002 0.000 0.203 103 K C 1.973 178.573 176.600 0.000 0.000 1.050 103 K CA 1.255 57.541 56.287 -0.002 0.000 0.945 103 K CB -0.345 32.153 32.500 -0.003 0.000 0.732 103 K HN 0.553 nan 8.250 nan 0.000 0.451 104 G N 0.698 109.496 108.800 -0.003 0.000 2.880 104 G HA2 0.122 4.083 3.960 0.002 0.000 0.209 104 G HA3 0.122 4.083 3.960 0.002 0.000 0.209 104 G C 0.324 175.226 174.900 0.002 0.000 1.157 104 G CA 0.048 45.147 45.100 -0.001 0.000 0.779 104 G HN 0.273 nan 8.290 nan 0.000 0.539 105 A N 0.641 123.463 122.820 0.004 0.000 2.483 105 A HA 0.502 4.823 4.320 0.002 0.000 0.238 105 A C 0.276 177.874 177.584 0.024 0.000 1.070 105 A CA 0.012 52.056 52.037 0.011 0.000 0.770 105 A CB 0.485 19.491 19.000 0.011 0.000 1.008 105 A HN 0.085 nan 8.150 nan 0.000 0.497 106 K N 2.543 122.961 120.400 0.029 0.000 2.201 106 K HA 0.384 4.706 4.320 0.002 0.000 0.278 106 K C -0.600 176.037 176.600 0.062 0.000 1.027 106 K CA -0.195 56.112 56.287 0.032 0.000 0.909 106 K CB 0.903 33.417 32.500 0.024 0.000 1.062 106 K HN 0.779 nan 8.250 nan 0.000 0.465 107 N N 2.108 120.831 118.700 0.038 0.000 2.416 107 N HA 0.414 5.155 4.740 0.002 0.000 0.276 107 N C -2.703 172.751 175.510 -0.093 0.000 1.261 107 N CA -1.341 51.720 53.050 0.018 0.000 0.790 107 N CB 2.049 40.572 38.487 0.059 0.000 1.554 107 N HN 0.242 nan 8.380 nan 0.000 0.481 108 P HA 0.100 nan 4.420 nan 0.000 0.269 108 P C 0.715 177.929 177.300 -0.144 0.000 1.215 108 P CA -0.155 62.815 63.100 -0.217 0.000 0.780 108 P CB 1.140 32.634 31.700 -0.344 0.000 0.898 109 K N 2.887 123.233 120.400 -0.090 0.000 2.034 109 K HA -0.223 4.098 4.320 0.002 0.000 0.214 109 K C 1.653 178.225 176.600 -0.047 0.000 1.051 109 K CA 2.061 58.315 56.287 -0.054 0.000 0.931 109 K CB -0.504 31.972 32.500 -0.040 0.000 0.715 109 K HN 0.344 nan 8.250 nan 0.000 0.446 110 K N -0.514 119.854 120.400 -0.053 0.000 2.097 110 K HA -0.066 4.255 4.320 0.002 0.000 0.206 110 K C 2.159 178.750 176.600 -0.016 0.000 1.049 110 K CA 1.192 57.462 56.287 -0.029 0.000 0.933 110 K CB -0.224 32.261 32.500 -0.024 0.000 0.717 110 K HN 0.267 nan 8.250 nan 0.000 0.442 111 A N 1.340 124.130 122.820 -0.051 0.000 1.898 111 A HA -0.221 4.100 4.320 0.002 0.000 0.216 111 A C 2.178 179.780 177.584 0.029 0.000 1.181 111 A CA 1.459 53.499 52.037 0.006 0.000 0.620 111 A CB -0.436 18.526 19.000 -0.065 0.000 0.819 111 A HN 0.201 nan 8.150 nan 0.000 0.442 112 Q N 0.166 119.966 119.800 -0.001 0.000 2.124 112 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 112 Q C 1.791 177.802 176.000 0.018 0.000 0.977 112 Q CA 2.182 57.994 55.803 0.014 0.000 0.850 112 Q CB -0.350 28.388 28.738 -0.001 0.000 0.901 112 Q HN 0.771 nan 8.270 nan 0.000 0.429 113 E N -0.617 119.590 120.200 0.011 0.000 2.077 113 E HA -0.180 4.171 4.350 0.002 0.000 0.193 113 E C 2.112 178.727 176.600 0.026 0.000 0.989 113 E CA 1.113 57.522 56.400 0.014 0.000 0.800 113 E CB -0.053 29.652 29.700 0.009 0.000 0.746 113 E HN 0.273 nan 8.360 nan 0.000 0.452 114 R N 0.125 120.648 120.500 0.038 0.000 2.119 114 R HA 0.021 4.362 4.340 0.002 0.000 0.222 114 R C 2.369 178.704 176.300 0.059 0.000 1.088 114 R CA 0.501 56.633 56.100 0.054 0.000 0.984 114 R CB -0.044 30.301 30.300 0.075 0.000 0.884 114 R HN 0.154 nan 8.270 nan 0.000 0.447 115 L N 0.548 121.808 121.223 0.060 0.000 2.109 115 L HA -0.164 4.177 4.340 0.002 0.000 0.207 115 L C 1.580 178.471 176.870 0.036 0.000 1.086 115 L CA 1.058 55.931 54.840 0.056 0.000 0.760 115 L CB -0.294 41.802 42.059 0.063 0.000 0.910 115 L HN 0.109 nan 8.230 nan 0.000 0.437 116 D N 0.208 120.625 120.400 0.029 0.000 2.144 116 D HA -0.161 4.480 4.640 0.002 0.000 0.199 116 D C 2.202 178.512 176.300 0.018 0.000 0.984 116 D CA 1.498 55.509 54.000 0.019 0.000 0.834 116 D CB 0.005 40.814 40.800 0.015 0.000 0.955 116 D HN 0.314 nan 8.370 nan 0.000 0.465 117 A N 0.857 123.691 122.820 0.022 0.000 1.898 117 A HA 0.037 4.358 4.320 0.002 0.000 0.216 117 A C 2.290 179.887 177.584 0.021 0.000 1.181 117 A CA 1.943 53.992 52.037 0.021 0.000 0.620 117 A CB -0.600 18.414 19.000 0.024 0.000 0.819 117 A HN 0.224 nan 8.150 nan 0.000 0.442 118 A N -0.265 122.572 122.820 0.028 0.000 1.898 118 A HA 0.007 4.328 4.320 0.002 0.000 0.216 118 A C 2.142 179.732 177.584 0.011 0.000 1.181 118 A CA 1.393 53.444 52.037 0.024 0.000 0.620 118 A CB -0.571 18.450 19.000 0.036 0.000 0.819 118 A HN 0.454 nan 8.150 nan 0.000 0.442 119 L N -0.774 120.456 121.223 0.011 0.000 2.083 119 L HA -0.184 4.158 4.340 0.002 0.000 0.209 119 L C 3.037 179.907 176.870 0.000 0.000 1.083 119 L CA 1.044 55.886 54.840 0.003 0.000 0.752 119 L CB -0.431 41.631 42.059 0.005 0.000 0.899 119 L HN 0.431 nan 8.230 nan 0.000 0.433 120 A N -0.190 122.633 122.820 0.004 0.000 1.969 120 A HA -0.076 4.245 4.320 0.002 0.000 0.218 120 A C 2.443 180.028 177.584 0.001 0.000 1.169 120 A CA 1.402 53.440 52.037 0.003 0.000 0.635 120 A CB -0.564 18.439 19.000 0.005 0.000 0.810 120 A HN 0.382 nan 8.150 nan 0.000 0.445 121 A N -0.685 122.136 122.820 0.002 0.000 2.121 121 A HA 0.163 4.484 4.320 0.002 0.000 0.218 121 A C 1.835 179.415 177.584 -0.007 0.000 1.154 121 A CA 0.981 53.018 52.037 0.000 0.000 0.679 121 A CB -0.413 18.589 19.000 0.004 0.000 0.795 121 A HN 0.456 nan 8.150 nan 0.000 0.458 122 L N -1.616 119.600 121.223 -0.011 0.000 2.567 122 L HA 0.253 4.594 4.340 0.002 0.000 0.225 122 L C 1.393 178.254 176.870 -0.014 0.000 1.119 122 L CA 0.657 55.486 54.840 -0.019 0.000 0.871 122 L CB 0.221 42.265 42.059 -0.026 0.000 1.036 122 L HN 0.531 nan 8.230 nan 0.000 0.459 123 G N -0.211 108.584 108.800 -0.009 0.000 2.155 123 G HA2 -0.204 3.757 3.960 0.002 0.000 0.135 123 G HA3 -0.204 3.757 3.960 0.002 0.000 0.135 123 G C 0.037 174.934 174.900 -0.006 0.000 1.023 123 G CA -0.232 44.864 45.100 -0.007 0.000 0.688 123 G HN 0.340 nan 8.290 nan 0.000 0.499 124 N N 0.000 118.697 118.700 -0.005 0.000 1.763 124 N HA 0.000 4.741 4.740 0.002 0.000 0.220 124 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 124 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667