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 2gtl_1_O DATA FIRST_RESID 8 DATA SEQUENCE QSHDEIIDKL IERTNKITTS ISHVESLLDD RLDPKRIRKA GSLRHRVEEL DATA SEQUENCE EDPScDEHEH QcGGDDPQcI SKLFVcDGHN DcRNGEDEKD cTLPTKAGDK DATA SEQUENCE FIGDVCFDHc TKRRPEHMTL AFESSSIAAF FTPIADLHVH IEIESETDED DATA SEQUENCE ESEVSMPADG EYSFADHRLT IHPPEEDGLG LVGEFDGYNF DRFVGHIVHE DATA SEQUENCE LSEEVcAEFI FHRKK 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 8 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 8 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 9 S N -1.388 114.311 115.700 -0.001 0.000 3.600 9 S HA 0.469 4.939 4.470 -0.000 0.000 0.179 9 S C 1.754 176.354 174.600 -0.001 0.000 0.816 9 S CA 1.598 59.797 58.200 -0.001 0.000 0.916 9 S CB -0.444 62.755 63.200 -0.001 0.000 1.164 9 S HN 1.652 nan 8.310 nan 0.000 0.709 10 H N 0.174 119.244 119.070 -0.001 0.000 2.536 10 H HA 0.541 5.097 4.556 -0.000 0.000 0.276 10 H C 1.379 176.707 175.328 -0.001 0.000 1.019 10 H CA 1.682 57.730 56.048 -0.001 0.000 1.159 10 H CB -0.977 28.785 29.762 -0.001 0.000 1.373 10 H HN 0.741 nan 8.280 nan 0.000 0.584 11 D N -1.207 119.193 120.400 -0.001 0.000 2.929 11 D HA 0.197 4.837 4.640 -0.000 0.000 0.291 11 D C 1.952 178.252 176.300 -0.001 0.000 1.086 11 D CA 1.068 55.068 54.000 -0.001 0.000 0.971 11 D CB -0.552 40.248 40.800 -0.001 0.000 1.275 11 D HN 0.683 nan 8.370 nan 0.000 0.469 12 E N -0.357 119.842 120.200 -0.001 0.000 2.385 12 E HA 0.446 4.796 4.350 -0.000 0.000 0.194 12 E C 1.995 178.594 176.600 -0.001 0.000 1.013 12 E CA 1.010 57.409 56.400 -0.001 0.000 0.866 12 E CB -0.756 28.943 29.700 -0.001 0.000 0.832 12 E HN 1.236 nan 8.360 nan 0.000 0.500 13 I N -0.431 120.138 120.570 -0.001 0.000 3.728 13 I HA 0.565 4.735 4.170 -0.000 0.000 0.307 13 I C 2.592 178.708 176.117 -0.001 0.000 1.276 13 I CA 1.164 62.464 61.300 -0.001 0.000 1.285 13 I CB -0.500 37.500 38.000 -0.001 0.000 1.038 13 I HN 0.593 nan 8.210 nan 0.000 0.445 14 I N -0.199 120.371 120.570 -0.001 0.000 3.265 14 I HA 0.322 4.491 4.170 -0.000 0.000 0.282 14 I C 1.931 178.048 176.117 -0.001 0.000 1.207 14 I CA 1.623 62.922 61.300 -0.001 0.000 1.449 14 I CB -1.222 36.777 38.000 -0.001 0.000 1.121 14 I HN 0.576 nan 8.210 nan 0.000 0.442 15 D N 0.558 120.957 120.400 -0.001 0.000 2.342 15 D HA 0.421 5.060 4.640 -0.000 0.000 0.221 15 D C 1.762 178.061 176.300 -0.002 0.000 1.101 15 D CA 0.933 54.932 54.000 -0.001 0.000 0.837 15 D CB -0.387 40.412 40.800 -0.001 0.000 0.938 15 D HN 0.779 nan 8.370 nan 0.000 0.508 16 K N -1.041 119.358 120.400 -0.001 0.000 2.399 16 K HA 0.665 4.985 4.320 -0.000 0.000 0.196 16 K C 1.868 178.467 176.600 -0.001 0.000 1.117 16 K CA 0.813 57.099 56.287 -0.002 0.000 0.965 16 K CB -0.462 32.037 32.500 -0.002 0.000 0.983 16 K HN 1.014 nan 8.250 nan 0.000 0.531 17 L N 0.350 121.572 121.223 -0.001 0.000 2.728 17 L HA 0.726 5.066 4.340 -0.000 0.000 0.235 17 L C 2.051 178.921 176.870 -0.000 0.000 1.197 17 L CA 1.011 55.850 54.840 -0.001 0.000 0.992 17 L CB -0.888 41.171 42.059 -0.000 0.000 1.263 17 L HN 0.645 nan 8.230 nan 0.000 0.484 18 I N -2.522 118.048 120.570 -0.001 0.000 3.878 18 I HA 0.486 4.655 4.170 -0.000 0.000 0.273 18 I C 2.192 178.309 176.117 -0.001 0.000 1.165 18 I CA 1.290 62.590 61.300 -0.001 0.000 1.360 18 I CB -0.351 37.649 38.000 -0.001 0.000 1.539 18 I HN 0.391 nan 8.210 nan 0.000 0.447 19 E N 0.673 120.872 120.200 -0.002 0.000 2.515 19 E HA -0.084 4.266 4.350 -0.000 0.000 0.201 19 E C 2.131 178.729 176.600 -0.003 0.000 1.071 19 E CA 1.158 57.556 56.400 -0.003 0.000 0.880 19 E CB -0.678 29.020 29.700 -0.003 0.000 0.828 19 E HN 0.775 nan 8.360 nan 0.000 0.540 20 R N -1.010 119.489 120.500 -0.002 0.000 2.225 20 R HA 0.019 4.359 4.340 -0.000 0.000 0.194 20 R C 2.010 178.309 176.300 -0.001 0.000 0.957 20 R CA 1.096 57.194 56.100 -0.002 0.000 1.042 20 R CB 0.255 30.554 30.300 -0.002 0.000 1.004 20 R HN 0.345 nan 8.270 nan 0.000 0.509 21 T N 1.396 115.950 114.554 -0.000 0.000 2.821 21 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 21 T C 1.328 176.029 174.700 0.002 0.000 1.046 21 T CA 1.159 63.260 62.100 0.001 0.000 1.139 21 T CB -0.119 68.750 68.868 0.001 0.000 0.871 21 T HN 0.278 nan 8.240 nan 0.000 0.454 22 N N 1.155 119.855 118.700 0.000 0.000 2.207 22 N HA -0.023 4.716 4.740 -0.000 0.000 0.182 22 N C 2.338 177.847 175.510 -0.001 0.000 1.020 22 N CA 1.275 54.326 53.050 0.001 0.000 0.858 22 N CB -0.377 38.109 38.487 -0.001 0.000 0.991 22 N HN 0.480 nan 8.380 nan 0.000 0.427 23 K N 1.364 121.762 120.400 -0.004 0.000 2.442 23 K HA -0.046 4.273 4.320 -0.000 0.000 0.200 23 K C 1.763 178.360 176.600 -0.006 0.000 1.045 23 K CA 0.904 57.186 56.287 -0.008 0.000 0.937 23 K CB -0.713 31.782 32.500 -0.009 0.000 0.757 23 K HN 0.402 nan 8.250 nan 0.000 0.474 24 I N -1.578 118.993 120.570 0.000 0.000 3.445 24 I HA -0.059 4.111 4.170 -0.000 0.000 0.288 24 I C 1.788 177.912 176.117 0.012 0.000 1.198 24 I CA 0.670 61.974 61.300 0.006 0.000 1.417 24 I CB 0.539 38.542 38.000 0.006 0.000 1.205 24 I HN 0.232 nan 8.210 nan 0.000 0.448 25 T N 1.048 115.608 114.554 0.010 0.000 2.946 25 T HA -0.159 4.191 4.350 -0.000 0.000 0.271 25 T C 1.706 176.419 174.700 0.021 0.000 1.104 25 T CA 1.976 64.084 62.100 0.014 0.000 1.114 25 T CB -0.561 68.313 68.868 0.010 0.000 0.867 25 T HN 0.654 nan 8.240 nan 0.000 0.513 26 T N -0.671 113.894 114.554 0.018 0.000 2.837 26 T HA 0.030 4.380 4.350 -0.000 0.000 0.248 26 T C 2.257 176.987 174.700 0.051 0.000 1.033 26 T CA 0.943 63.057 62.100 0.024 0.000 1.150 26 T CB -0.613 68.254 68.868 -0.003 0.000 0.865 26 T HN 0.195 nan 8.240 nan 0.000 0.425 27 S N 1.432 117.151 115.700 0.032 0.000 2.420 27 S HA 0.018 4.488 4.470 -0.000 0.000 0.237 27 S C 1.873 176.537 174.600 0.106 0.000 1.023 27 S CA 1.143 59.380 58.200 0.063 0.000 0.991 27 S CB -0.643 62.574 63.200 0.028 0.000 0.792 27 S HN 0.474 nan 8.310 nan 0.000 0.488 28 I N 0.701 121.311 120.570 0.067 0.000 2.130 28 I HA -0.114 4.056 4.170 -0.000 0.000 0.234 28 I C 2.344 178.495 176.117 0.056 0.000 1.067 28 I CA 0.951 62.282 61.300 0.052 0.000 1.339 28 I CB -0.579 37.440 38.000 0.030 0.000 1.073 28 I HN 0.164 nan 8.210 nan 0.000 0.405 29 S N -0.447 115.286 115.700 0.054 0.000 2.440 29 S HA -0.258 4.212 4.470 -0.000 0.000 0.238 29 S C 1.859 176.498 174.600 0.065 0.000 1.010 29 S CA 1.285 59.512 58.200 0.045 0.000 0.972 29 S CB -0.590 62.633 63.200 0.039 0.000 0.774 29 S HN 0.463 nan 8.310 nan 0.000 0.501 30 H N 1.184 120.254 119.070 -0.000 0.000 2.353 30 H HA 0.013 4.568 4.556 -0.001 0.000 0.300 30 H C 1.816 177.144 175.328 -0.000 0.000 1.090 30 H CA 1.767 57.815 56.048 -0.000 0.000 1.327 30 H CB -0.372 29.390 29.762 -0.000 0.000 1.383 30 H HN 0.169 nan 8.280 nan 0.000 0.508 31 V N 0.677 120.543 119.914 -0.080 0.000 2.323 31 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 31 V C 2.350 178.385 176.094 -0.099 0.000 1.041 31 V CA 1.942 64.162 62.300 -0.133 0.000 1.025 31 V CB -0.545 31.261 31.823 -0.029 0.000 0.656 31 V HN 0.564 nan 8.190 nan 0.000 0.451 32 E N -0.179 119.994 120.200 -0.046 0.000 2.273 32 E HA -0.269 4.081 4.350 -0.000 0.000 0.198 32 E C 2.257 178.829 176.600 -0.048 0.000 1.002 32 E CA 1.489 57.869 56.400 -0.033 0.000 0.828 32 E CB -0.092 29.601 29.700 -0.012 0.000 0.747 32 E HN 0.556 nan 8.360 nan 0.000 0.491 33 S N -0.250 115.406 115.700 -0.075 0.000 2.336 33 S HA -0.020 4.450 4.470 -0.000 0.000 0.216 33 S C 1.927 176.470 174.600 -0.095 0.000 1.032 33 S CA 0.564 58.719 58.200 -0.075 0.000 0.973 33 S CB -0.223 62.930 63.200 -0.079 0.000 0.888 33 S HN 0.361 nan 8.310 nan 0.000 0.455 34 L N 1.638 122.767 121.223 -0.157 0.000 2.189 34 L HA -0.123 4.217 4.340 -0.000 0.000 0.214 34 L C 2.398 179.221 176.870 -0.079 0.000 1.097 34 L CA 0.714 55.474 54.840 -0.133 0.000 0.764 34 L CB -0.544 41.406 42.059 -0.181 0.000 0.900 34 L HN 0.370 nan 8.230 nan 0.000 0.436 35 L N -0.427 120.755 121.223 -0.069 0.000 2.007 35 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 35 L C 2.217 179.066 176.870 -0.035 0.000 1.073 35 L CA 1.727 56.541 54.840 -0.044 0.000 0.744 35 L CB -1.119 40.918 42.059 -0.035 0.000 0.898 35 L HN 0.262 nan 8.230 nan 0.000 0.435 36 D N 0.090 120.470 120.400 -0.034 0.000 2.228 36 D HA -0.212 4.428 4.640 -0.000 0.000 0.203 36 D C 1.791 178.076 176.300 -0.024 0.000 0.988 36 D CA 0.963 54.948 54.000 -0.025 0.000 0.864 36 D CB -0.099 40.688 40.800 -0.022 0.000 0.928 36 D HN 0.282 nan 8.370 nan 0.000 0.469 37 D N -0.206 120.175 120.400 -0.032 0.000 2.219 37 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 37 D C 1.670 177.956 176.300 -0.024 0.000 0.970 37 D CA 0.499 54.483 54.000 -0.028 0.000 0.851 37 D CB 0.210 40.989 40.800 -0.035 0.000 0.943 37 D HN 0.235 nan 8.370 nan 0.000 0.488 38 R N -0.464 120.020 120.500 -0.025 0.000 2.312 38 R HA 0.113 4.453 4.340 -0.000 0.000 0.205 38 R C 1.035 177.322 176.300 -0.020 0.000 0.904 38 R CA 0.018 56.105 56.100 -0.022 0.000 1.052 38 R CB 0.511 30.798 30.300 -0.023 0.000 1.014 38 R HN 0.052 nan 8.270 nan 0.000 0.503 39 L N 0.002 121.214 121.223 -0.019 0.000 2.693 39 L HA 0.112 4.451 4.340 -0.000 0.000 0.235 39 L C 0.046 176.909 176.870 -0.013 0.000 1.127 39 L CA 0.174 55.004 54.840 -0.015 0.000 0.914 39 L CB 0.084 42.135 42.059 -0.013 0.000 1.193 39 L HN -0.089 nan 8.230 nan 0.000 0.502 40 D N 2.059 122.451 120.400 -0.014 0.000 2.659 40 D HA -0.091 4.549 4.640 -0.000 0.000 0.264 40 D C -1.076 175.219 176.300 -0.008 0.000 1.329 40 D CA -0.473 53.521 54.000 -0.010 0.000 0.963 40 D CB 0.891 41.685 40.800 -0.010 0.000 1.136 40 D HN 0.093 nan 8.370 nan 0.000 0.554 41 P HA -0.247 nan 4.420 nan 0.000 0.216 41 P C 0.964 178.266 177.300 0.003 0.000 1.150 41 P CA 1.342 64.443 63.100 0.002 0.000 0.843 41 P CB 0.213 31.921 31.700 0.013 0.000 0.787 42 K N -0.399 120.006 120.400 0.008 0.000 2.152 42 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 42 K C 2.571 179.172 176.600 0.001 0.000 1.048 42 K CA 1.061 57.355 56.287 0.012 0.000 0.933 42 K CB -0.235 32.273 32.500 0.014 0.000 0.721 42 K HN 0.078 nan 8.250 nan 0.000 0.447 43 R N 0.836 121.330 120.500 -0.009 0.000 2.075 43 R HA -0.074 4.266 4.340 -0.000 0.000 0.226 43 R C 2.078 178.356 176.300 -0.038 0.000 1.114 43 R CA 0.724 56.813 56.100 -0.018 0.000 0.972 43 R CB 0.035 30.324 30.300 -0.019 0.000 0.869 43 R HN 0.015 nan 8.270 nan 0.000 0.437 44 I N 2.317 122.859 120.570 -0.046 0.000 2.039 44 I HA -0.369 3.801 4.170 -0.000 0.000 0.233 44 I C 2.653 178.687 176.117 -0.139 0.000 1.040 44 I CA 1.993 63.240 61.300 -0.087 0.000 1.308 44 I CB -1.564 36.393 38.000 -0.072 0.000 1.035 44 I HN 0.334 nan 8.210 nan 0.000 0.392 45 R N 1.573 122.016 120.500 -0.094 0.000 2.112 45 R HA -0.254 4.085 4.340 -0.000 0.000 0.242 45 R C 2.239 178.502 176.300 -0.062 0.000 1.137 45 R CA 2.219 58.269 56.100 -0.082 0.000 0.944 45 R CB -0.817 29.514 30.300 0.052 0.000 0.857 45 R HN 0.277 nan 8.270 nan 0.000 0.435 46 K N 0.378 120.765 120.400 -0.022 0.000 2.074 46 K HA -0.174 4.145 4.320 -0.000 0.000 0.209 46 K C 2.164 178.752 176.600 -0.021 0.000 1.048 46 K CA 1.818 58.103 56.287 -0.003 0.000 0.926 46 K CB -0.187 32.316 32.500 0.004 0.000 0.713 46 K HN 0.413 nan 8.250 nan 0.000 0.444 47 A N 0.119 122.903 122.820 -0.060 0.000 1.874 47 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 47 A C 2.345 179.869 177.584 -0.101 0.000 1.189 47 A CA 1.429 53.428 52.037 -0.063 0.000 0.615 47 A CB -1.002 17.956 19.000 -0.069 0.000 0.830 47 A HN 0.487 nan 8.150 nan 0.000 0.443 48 G N -0.516 108.134 108.800 -0.250 0.000 2.442 48 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 48 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 48 G C 1.918 176.772 174.900 -0.076 0.000 1.141 48 G CA 1.616 46.431 45.100 -0.476 0.000 0.763 48 G HN 0.548 nan 8.290 nan 0.000 0.554 49 S N -0.001 115.733 115.700 0.057 0.000 2.365 49 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 49 S C 2.341 177.048 174.600 0.178 0.000 1.039 49 S CA 1.573 59.905 58.200 0.221 0.000 1.033 49 S CB -0.322 62.952 63.200 0.123 0.000 0.887 49 S HN 0.408 nan 8.310 nan 0.000 0.447 50 L N 1.378 122.655 121.223 0.090 0.000 2.012 50 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 50 L C 2.615 179.537 176.870 0.087 0.000 1.073 50 L CA 2.144 57.026 54.840 0.071 0.000 0.748 50 L CB -0.510 41.568 42.059 0.032 0.000 0.891 50 L HN 0.368 nan 8.230 nan 0.000 0.431 51 R N -1.113 119.440 120.500 0.089 0.000 2.112 51 R HA -0.329 4.011 4.340 -0.000 0.000 0.242 51 R C 2.373 178.764 176.300 0.152 0.000 1.137 51 R CA 2.234 58.395 56.100 0.101 0.000 0.944 51 R CB -0.650 29.709 30.300 0.099 0.000 0.857 51 R HN 0.566 nan 8.270 nan 0.000 0.435 52 H N 0.306 119.455 119.070 0.132 0.000 2.265 52 H HA -0.133 4.422 4.556 -0.000 0.000 0.293 52 H C 2.031 177.395 175.328 0.059 0.000 1.089 52 H CA 2.703 58.814 56.048 0.105 0.000 1.244 52 H CB -0.145 29.676 29.762 0.098 0.000 1.355 52 H HN 0.229 nan 8.280 nan 0.000 0.485 53 R N -0.630 119.899 120.500 0.049 0.000 2.140 53 R HA -0.177 4.162 4.340 -0.000 0.000 0.250 53 R C 2.445 178.701 176.300 -0.073 0.000 1.150 53 R CA 1.769 57.848 56.100 -0.035 0.000 0.966 53 R CB -0.639 29.677 30.300 0.027 0.000 0.869 53 R HN 0.247 nan 8.270 nan 0.000 0.445 54 V N 0.951 120.845 119.914 -0.034 0.000 2.323 54 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 54 V C 1.996 178.056 176.094 -0.056 0.000 1.041 54 V CA 1.759 64.041 62.300 -0.030 0.000 1.025 54 V CB -0.472 31.349 31.823 -0.002 0.000 0.656 54 V HN 0.334 nan 8.190 nan 0.000 0.451 55 E N -0.180 119.979 120.200 -0.067 0.000 2.233 55 E HA -0.310 4.040 4.350 -0.000 0.000 0.199 55 E C 2.158 178.685 176.600 -0.122 0.000 1.004 55 E CA 1.496 57.853 56.400 -0.072 0.000 0.819 55 E CB -0.085 29.591 29.700 -0.039 0.000 0.738 55 E HN 0.543 nan 8.360 nan 0.000 0.478 56 E N 0.290 120.369 120.200 -0.202 0.000 2.208 56 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 56 E C 1.790 178.339 176.600 -0.085 0.000 0.988 56 E CA 0.546 56.844 56.400 -0.169 0.000 0.828 56 E CB 0.136 29.707 29.700 -0.216 0.000 0.763 56 E HN 0.224 nan 8.360 nan 0.000 0.478 57 L N 0.358 121.541 121.223 -0.067 0.000 2.209 57 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 57 L C 0.709 177.560 176.870 -0.031 0.000 1.094 57 L CA 0.390 55.206 54.840 -0.040 0.000 0.790 57 L CB -0.353 41.688 42.059 -0.031 0.000 0.932 57 L HN 0.032 nan 8.230 nan 0.000 0.447 58 E N 1.064 121.245 120.200 -0.031 0.000 2.404 58 E HA 0.007 4.357 4.350 -0.000 0.000 0.261 58 E C -0.514 176.074 176.600 -0.020 0.000 1.074 58 E CA -0.487 55.900 56.400 -0.021 0.000 0.917 58 E CB 0.504 30.194 29.700 -0.017 0.000 0.965 58 E HN 0.117 nan 8.360 nan 0.000 0.433 59 D N 3.075 123.466 120.400 -0.015 0.000 2.443 59 D HA 0.009 4.649 4.640 -0.000 0.000 0.234 59 D C -1.899 174.393 176.300 -0.013 0.000 1.172 59 D CA -0.513 53.479 54.000 -0.014 0.000 0.878 59 D CB 0.058 40.852 40.800 -0.011 0.000 1.204 59 D HN 0.241 nan 8.370 nan 0.000 0.453 60 P HA -0.040 nan 4.420 nan 0.000 0.262 60 P C 0.413 177.708 177.300 -0.009 0.000 1.182 60 P CA 0.019 63.112 63.100 -0.011 0.000 0.761 60 P CB 0.654 32.346 31.700 -0.013 0.000 0.795 61 S N 1.485 117.181 115.700 -0.006 0.000 2.406 61 S HA 0.016 4.485 4.470 -0.000 0.000 0.228 61 S C 1.005 175.600 174.600 -0.008 0.000 1.020 61 S CA 0.257 58.453 58.200 -0.007 0.000 0.965 61 S CB -0.251 62.945 63.200 -0.007 0.000 0.798 61 S HN 0.552 nan 8.310 nan 0.000 0.488 62 c N 0.853 119.449 118.600 -0.007 0.000 3.044 62 c HA 0.611 5.181 4.570 -0.000 0.000 0.315 62 c C 0.309 174.396 174.090 -0.005 0.000 1.320 62 c CA -1.273 55.053 56.329 -0.004 0.000 1.582 62 c CB 1.608 44.116 42.510 -0.003 0.000 2.039 62 c HN 0.490 nan 8.230 nan 0.000 0.466 63 D N 0.356 120.753 120.400 -0.005 0.000 2.335 63 D HA -0.008 4.632 4.640 -0.000 0.000 0.236 63 D C 1.257 177.541 176.300 -0.027 0.000 1.297 63 D CA 0.515 54.506 54.000 -0.016 0.000 0.906 63 D CB 0.442 41.236 40.800 -0.011 0.000 1.164 63 D HN 0.689 nan 8.370 nan 0.000 0.469 64 E N -0.521 119.635 120.200 -0.074 0.000 2.049 64 E HA -0.263 4.086 4.350 -0.000 0.000 0.198 64 E C 0.451 176.978 176.600 -0.122 0.000 1.007 64 E CA 1.336 57.643 56.400 -0.154 0.000 0.809 64 E CB -0.078 29.445 29.700 -0.294 0.000 0.749 64 E HN 0.562 nan 8.360 nan 0.000 0.450 65 H N -0.203 118.857 119.070 -0.017 0.000 2.591 65 H HA 0.292 4.848 4.556 -0.000 0.000 0.302 65 H C -0.762 174.543 175.328 -0.039 0.000 1.163 65 H CA -0.553 55.478 56.048 -0.028 0.000 1.049 65 H CB 0.376 30.115 29.762 -0.038 0.000 1.543 65 H HN 0.069 nan 8.280 nan 0.000 0.523 66 E N 0.260 120.513 120.200 0.089 0.000 2.312 66 E HA 0.178 4.528 4.350 -0.000 0.000 0.267 66 E C -1.177 175.484 176.600 0.101 0.000 0.894 66 E CA -1.032 55.403 56.400 0.057 0.000 0.773 66 E CB 2.272 31.989 29.700 0.029 0.000 1.241 66 E HN 0.306 nan 8.360 nan 0.000 0.432 67 H N 1.371 120.441 119.070 0.000 0.000 2.459 67 H HA 0.221 4.777 4.556 -0.000 0.000 0.332 67 H C -0.972 174.378 175.328 0.036 0.000 1.094 67 H CA -0.705 55.353 56.048 0.017 0.000 1.224 67 H CB 1.213 30.980 29.762 0.009 0.000 1.449 67 H HN 0.197 nan 8.280 nan 0.000 0.484 68 Q N 3.654 123.182 119.800 -0.454 0.000 2.267 68 Q HA 0.209 4.549 4.340 -0.000 0.000 0.255 68 Q C -0.318 175.368 176.000 -0.524 0.000 0.923 68 Q CA -0.146 55.450 55.803 -0.345 0.000 0.925 68 Q CB 0.630 29.272 28.738 -0.160 0.000 1.195 68 Q HN 0.818 nan 8.270 nan 0.000 0.417 69 c N 3.513 121.970 118.600 -0.239 0.000 2.697 69 c HA 0.470 5.040 4.570 -0.000 0.000 0.267 69 c C 1.233 175.306 174.090 -0.027 0.000 1.278 69 c CA 0.461 56.723 56.329 -0.112 0.000 1.708 69 c CB -1.520 40.989 42.510 -0.003 0.000 1.860 69 c HN 1.103 nan 8.230 nan 0.000 0.589 70 G N 0.599 109.380 108.800 -0.030 0.000 2.622 70 G HA2 0.289 4.249 3.960 -0.000 0.000 0.272 70 G HA3 0.289 4.249 3.960 -0.000 0.000 0.272 70 G C 0.316 175.233 174.900 0.028 0.000 1.308 70 G CA -0.183 44.927 45.100 0.016 0.000 0.919 70 G HN 1.861 nan 8.290 nan 0.000 0.565 71 G N -2.426 106.398 108.800 0.039 0.000 2.685 71 G HA2 0.169 4.129 3.960 -0.000 0.000 0.387 71 G HA3 0.169 4.129 3.960 -0.000 0.000 0.387 71 G C 0.158 175.074 174.900 0.026 0.000 1.324 71 G CA 0.724 45.845 45.100 0.035 0.000 0.878 71 G HN 1.317 nan 8.290 nan 0.000 0.527 72 D N 0.470 120.883 120.400 0.022 0.000 2.349 72 D HA 0.132 4.772 4.640 -0.000 0.000 0.224 72 D C 0.448 176.757 176.300 0.016 0.000 1.029 72 D CA 1.275 55.286 54.000 0.017 0.000 0.879 72 D CB 0.368 41.177 40.800 0.015 0.000 0.906 72 D HN 0.447 nan 8.370 nan 0.000 0.528 73 D N 1.035 121.445 120.400 0.017 0.000 2.328 73 D HA 0.100 4.740 4.640 -0.000 0.000 0.243 73 D C -2.698 173.612 176.300 0.016 0.000 1.324 73 D CA -1.346 52.664 54.000 0.016 0.000 0.966 73 D CB 2.157 42.967 40.800 0.017 0.000 1.324 73 D HN -0.119 nan 8.370 nan 0.000 0.549 74 P HA 0.123 nan 4.420 nan 0.000 0.271 74 P C -0.730 176.575 177.300 0.009 0.000 1.218 74 P CA -0.120 62.984 63.100 0.006 0.000 0.780 74 P CB 1.360 33.062 31.700 0.002 0.000 0.901 75 Q N 1.512 121.314 119.800 0.004 0.000 2.281 75 Q HA 0.371 4.711 4.340 -0.000 0.000 0.263 75 Q C -1.780 174.225 176.000 0.010 0.000 0.989 75 Q CA -0.610 55.203 55.803 0.016 0.000 0.852 75 Q CB 1.316 30.073 28.738 0.032 0.000 1.337 75 Q HN 0.464 nan 8.270 nan 0.000 0.418 76 c N 5.014 123.624 118.600 0.018 0.000 2.347 76 c HA 0.703 5.273 4.570 -0.000 0.000 0.353 76 c C -0.078 174.044 174.090 0.052 0.000 1.273 76 c CA -0.573 55.767 56.329 0.019 0.000 1.861 76 c CB -1.314 41.203 42.510 0.013 0.000 2.420 76 c HN 0.682 nan 8.230 nan 0.000 0.542 77 I N 0.659 121.277 120.570 0.079 0.000 2.892 77 I HA 0.654 4.824 4.170 -0.000 0.000 0.306 77 I C 0.048 176.177 176.117 0.020 0.000 1.078 77 I CA -0.714 60.653 61.300 0.111 0.000 1.032 77 I CB 1.060 39.198 38.000 0.231 0.000 1.229 77 I HN 0.419 nan 8.210 nan 0.000 0.435 78 S N 1.543 117.123 115.700 -0.200 0.000 2.549 78 S HA 0.179 4.649 4.470 -0.000 0.000 0.283 78 S C 1.054 175.487 174.600 -0.278 0.000 1.320 78 S CA -0.183 57.789 58.200 -0.381 0.000 1.058 78 S CB 0.310 63.015 63.200 -0.825 0.000 0.882 78 S HN 0.706 nan 8.310 nan 0.000 0.498 79 K N 3.624 123.939 120.400 -0.143 0.000 2.281 79 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 79 K C 1.407 177.925 176.600 -0.136 0.000 1.046 79 K CA 1.138 57.366 56.287 -0.097 0.000 0.938 79 K CB -0.282 32.179 32.500 -0.065 0.000 0.737 79 K HN 0.627 nan 8.250 nan 0.000 0.458 80 L N -0.033 121.068 121.223 -0.202 0.000 2.622 80 L HA -0.028 4.312 4.340 -0.000 0.000 0.233 80 L C 1.423 178.408 176.870 0.191 0.000 1.156 80 L CA 0.692 55.493 54.840 -0.065 0.000 0.866 80 L CB -0.187 41.833 42.059 -0.065 0.000 0.980 80 L HN 0.181 nan 8.230 nan 0.000 0.448 81 F N -1.444 118.480 119.950 -0.043 0.000 2.717 81 F HA 0.123 4.650 4.527 -0.000 0.000 0.297 81 F C 1.060 176.810 175.800 -0.082 0.000 1.113 81 F CA -0.697 57.276 58.000 -0.046 0.000 1.319 81 F CB 0.650 39.646 39.000 -0.007 0.000 1.097 81 F HN -0.261 nan 8.300 nan 0.000 0.595 82 V N 1.111 121.046 119.914 0.035 0.000 2.540 82 V HA -0.131 3.989 4.120 -0.000 0.000 0.297 82 V C 0.772 176.784 176.094 -0.137 0.000 1.024 82 V CA -0.851 61.375 62.300 -0.123 0.000 1.105 82 V CB -0.208 31.397 31.823 -0.363 0.000 0.938 82 V HN 0.503 nan 8.190 nan 0.000 0.482 83 c N 4.557 123.069 118.600 -0.147 0.000 3.514 83 c HA -0.114 4.455 4.570 -0.000 0.000 0.286 83 c C 1.170 175.135 174.090 -0.209 0.000 1.302 83 c CA 0.854 57.038 56.329 -0.242 0.000 2.239 83 c CB -2.161 40.051 42.510 -0.497 0.000 1.429 83 c HN 1.165 nan 8.230 nan 0.000 0.565 84 D N -1.059 119.290 120.400 -0.086 0.000 2.479 84 D HA 0.375 5.014 4.640 -0.000 0.000 0.216 84 D C 1.470 177.817 176.300 0.077 0.000 1.110 84 D CA 1.041 55.026 54.000 -0.024 0.000 0.841 84 D CB -0.075 40.737 40.800 0.020 0.000 1.040 84 D HN 1.129 nan 8.370 nan 0.000 0.505 85 G N -0.367 108.468 108.800 0.058 0.000 2.253 85 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.209 85 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.209 85 G C -0.304 174.622 174.900 0.043 0.000 0.997 85 G CA -0.329 44.805 45.100 0.057 0.000 0.640 85 G HN 0.488 nan 8.290 nan 0.000 0.496 86 H N 0.958 119.980 119.070 -0.080 0.000 2.463 86 H HA 0.538 5.094 4.556 -0.000 0.000 0.332 86 H C 0.073 175.355 175.328 -0.078 0.000 1.127 86 H CA -0.837 55.154 56.048 -0.094 0.000 1.238 86 H CB 0.749 30.417 29.762 -0.157 0.000 1.478 86 H HN 0.090 nan 8.280 nan 0.000 0.499 87 N N 3.165 121.889 118.700 0.040 0.000 2.508 87 N HA -0.030 4.710 4.740 -0.000 0.000 0.253 87 N C -0.137 175.394 175.510 0.035 0.000 1.145 87 N CA 0.156 53.223 53.050 0.028 0.000 0.973 87 N CB 0.610 39.103 38.487 0.009 0.000 1.305 87 N HN 0.649 nan 8.380 nan 0.000 0.506 88 D N 0.128 120.556 120.400 0.047 0.000 2.271 88 D HA -0.003 4.637 4.640 -0.000 0.000 0.206 88 D C 0.308 176.665 176.300 0.096 0.000 0.967 88 D CA 0.540 54.575 54.000 0.059 0.000 0.867 88 D CB 0.540 41.395 40.800 0.091 0.000 0.960 88 D HN 0.350 nan 8.370 nan 0.000 0.509 89 c N 1.145 119.805 118.600 0.100 0.000 2.350 89 c HA 0.273 4.843 4.570 -0.000 0.000 0.348 89 c C 1.987 176.116 174.090 0.065 0.000 1.260 89 c CA -0.786 55.599 56.329 0.093 0.000 1.966 89 c CB 1.158 43.734 42.510 0.110 0.000 2.380 89 c HN 0.253 nan 8.230 nan 0.000 0.535 90 R N 1.994 122.527 120.500 0.054 0.000 2.115 90 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 90 R C 1.745 178.069 176.300 0.040 0.000 1.133 90 R CA 2.541 58.666 56.100 0.041 0.000 0.935 90 R CB -0.335 29.986 30.300 0.036 0.000 0.853 90 R HN 0.900 nan 8.270 nan 0.000 0.433 91 N N -1.244 117.483 118.700 0.045 0.000 2.244 91 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 91 N C 1.260 176.801 175.510 0.052 0.000 1.016 91 N CA 1.440 54.517 53.050 0.045 0.000 0.866 91 N CB -0.113 38.403 38.487 0.048 0.000 0.980 91 N HN 0.394 nan 8.380 nan 0.000 0.430 92 G N -0.005 108.832 108.800 0.062 0.000 2.195 92 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.224 92 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.224 92 G C 0.780 175.731 174.900 0.086 0.000 0.990 92 G CA 0.563 45.702 45.100 0.063 0.000 0.639 92 G HN 0.519 nan 8.290 nan 0.000 0.514 93 E N 2.100 122.366 120.200 0.110 0.000 2.136 93 E HA -0.262 4.088 4.350 -0.000 0.000 0.208 93 E C 1.917 178.625 176.600 0.180 0.000 1.035 93 E CA 2.420 58.914 56.400 0.157 0.000 0.838 93 E CB -0.484 29.327 29.700 0.185 0.000 0.748 93 E HN 0.585 nan 8.360 nan 0.000 0.459 94 D N -0.594 119.924 120.400 0.198 0.000 2.417 94 D HA -0.200 4.440 4.640 -0.000 0.000 0.225 94 D C 0.666 176.990 176.300 0.041 0.000 0.983 94 D CA 0.983 55.068 54.000 0.141 0.000 0.949 94 D CB -0.026 40.882 40.800 0.180 0.000 0.879 94 D HN 0.404 nan 8.370 nan 0.000 0.520 95 E N -0.923 119.301 120.200 0.040 0.000 2.673 95 E HA 0.009 4.359 4.350 -0.000 0.000 0.215 95 E C 1.331 177.926 176.600 -0.008 0.000 0.935 95 E CA 0.132 56.527 56.400 -0.008 0.000 1.341 95 E CB 0.275 29.973 29.700 -0.004 0.000 1.277 95 E HN 0.567 nan 8.360 nan 0.000 0.667 96 K N 0.292 120.711 120.400 0.032 0.000 2.379 96 K HA 0.151 4.470 4.320 -0.000 0.000 0.194 96 K C 0.050 176.678 176.600 0.046 0.000 1.031 96 K CA 0.433 56.741 56.287 0.033 0.000 1.037 96 K CB 0.512 33.042 32.500 0.051 0.000 0.824 96 K HN -0.231 nan 8.250 nan 0.000 0.516 97 D N 1.522 121.964 120.400 0.070 0.000 2.456 97 D HA 0.160 4.800 4.640 -0.000 0.000 0.287 97 D C -0.967 175.395 176.300 0.102 0.000 1.186 97 D CA -0.390 53.676 54.000 0.109 0.000 0.916 97 D CB 1.087 42.002 40.800 0.191 0.000 1.029 97 D HN 0.181 nan 8.370 nan 0.000 0.498 98 c N 1.449 120.052 118.600 0.004 0.000 2.808 98 c HA 0.222 4.792 4.570 -0.000 0.000 0.261 98 c C 0.886 174.976 174.090 0.001 0.000 1.574 98 c CA -0.766 55.502 56.329 -0.103 0.000 1.611 98 c CB -1.123 41.144 42.510 -0.405 0.000 2.726 98 c HN 0.403 nan 8.230 nan 0.000 0.528 99 T N -1.056 113.557 114.554 0.098 0.000 2.767 99 T HA 0.517 4.867 4.350 -0.000 0.000 0.288 99 T C -0.431 174.257 174.700 -0.021 0.000 0.963 99 T CA -0.387 61.705 62.100 -0.012 0.000 1.019 99 T CB 1.346 70.106 68.868 -0.179 0.000 0.923 99 T HN 0.420 nan 8.240 nan 0.000 0.468 100 L N 6.680 127.912 121.223 0.015 0.000 2.315 100 L HA 0.286 4.626 4.340 -0.000 0.000 0.283 100 L C -0.985 175.577 176.870 -0.513 0.000 1.089 100 L CA -2.124 52.580 54.840 -0.228 0.000 0.833 100 L CB 1.362 43.380 42.059 -0.070 0.000 1.170 100 L HN 0.586 nan 8.230 nan 0.000 0.442 101 P HA -0.078 nan 4.420 nan 0.000 0.213 101 P C 0.479 177.483 177.300 -0.492 0.000 1.170 101 P CA 0.869 63.507 63.100 -0.771 0.000 0.889 101 P CB -0.202 30.818 31.700 -1.133 0.000 0.782 102 T N -0.019 114.158 114.554 -0.628 0.000 3.176 102 T HA 0.339 4.688 4.350 -0.000 0.000 0.301 102 T C 0.291 174.636 174.700 -0.593 0.000 1.115 102 T CA -0.718 60.922 62.100 -0.768 0.000 1.027 102 T CB -0.603 67.412 68.868 -1.421 0.000 1.063 102 T HN 0.242 nan 8.240 nan 0.000 0.669 103 K N 1.412 121.608 120.400 -0.340 0.000 2.203 103 K HA 0.733 5.053 4.320 -0.000 0.000 0.251 103 K C 0.060 176.634 176.600 -0.043 0.000 0.944 103 K CA -1.137 55.060 56.287 -0.151 0.000 0.829 103 K CB 1.648 34.073 32.500 -0.125 0.000 1.125 103 K HN 0.371 nan 8.250 nan 0.000 0.430 104 A N 1.361 124.206 122.820 0.041 0.000 2.610 104 A HA 0.205 4.524 4.320 -0.000 0.000 0.250 104 A C 1.338 178.953 177.584 0.052 0.000 0.978 104 A CA 1.433 53.518 52.037 0.081 0.000 0.827 104 A CB -1.367 17.665 19.000 0.053 0.000 0.867 104 A HN 1.384 nan 8.150 nan 0.000 0.495 105 G N 2.064 110.913 108.800 0.082 0.000 2.308 105 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.221 105 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.221 105 G C 0.079 175.014 174.900 0.057 0.000 1.032 105 G CA 0.277 45.407 45.100 0.051 0.000 0.623 105 G HN 0.891 nan 8.290 nan 0.000 0.506 106 D N 1.737 122.168 120.400 0.051 0.000 2.423 106 D HA 0.460 5.100 4.640 -0.000 0.000 0.238 106 D C 0.427 176.815 176.300 0.146 0.000 1.142 106 D CA 0.681 54.683 54.000 0.004 0.000 0.884 106 D CB 0.818 41.560 40.800 -0.097 0.000 1.199 106 D HN 0.396 nan 8.370 nan 0.000 0.438 107 K N 1.219 121.631 120.400 0.020 0.000 2.422 107 K HA 0.460 4.780 4.320 -0.000 0.000 0.251 107 K C -1.066 175.544 176.600 0.017 0.000 0.933 107 K CA -0.690 55.688 56.287 0.152 0.000 0.798 107 K CB 1.720 34.276 32.500 0.094 0.000 1.238 107 K HN 0.221 nan 8.250 nan 0.000 0.428 108 F N 2.553 122.701 119.950 0.331 0.000 2.518 108 F HA 0.398 4.924 4.527 -0.000 0.000 0.323 108 F C -0.210 175.788 175.800 0.329 0.000 1.129 108 F CA -0.981 57.239 58.000 0.367 0.000 0.920 108 F CB 1.269 40.601 39.000 0.554 0.000 1.160 108 F HN 0.156 nan 8.300 nan 0.000 0.440 109 I N 2.834 123.621 120.570 0.361 0.000 2.321 109 I HA 0.375 4.544 4.170 -0.000 0.000 0.291 109 I C 0.465 176.561 176.117 -0.035 0.000 0.998 109 I CA -0.379 61.014 61.300 0.155 0.000 1.227 109 I CB 0.942 38.975 38.000 0.055 0.000 1.368 109 I HN 0.627 nan 8.210 nan 0.000 0.466 110 G N 5.008 113.595 108.800 -0.355 0.000 2.356 110 G HA2 0.515 4.475 3.960 -0.000 0.000 0.322 110 G HA3 0.515 4.475 3.960 -0.000 0.000 0.322 110 G C -0.989 173.847 174.900 -0.105 0.000 1.125 110 G CA -0.398 44.192 45.100 -0.850 0.000 0.885 110 G HN 0.506 nan 8.290 nan 0.000 0.467 111 D N 0.961 121.336 120.400 -0.042 0.000 2.280 111 D HA 0.318 4.958 4.640 -0.000 0.000 0.236 111 D C 0.503 176.693 176.300 -0.183 0.000 1.082 111 D CA -0.272 53.773 54.000 0.075 0.000 0.834 111 D CB 2.222 43.085 40.800 0.106 0.000 1.100 111 D HN 0.245 nan 8.370 nan 0.000 0.486 112 V N 2.434 122.085 119.914 -0.439 0.000 3.237 112 V HA 0.213 4.333 4.120 -0.000 0.000 0.305 112 V C 0.901 176.673 176.094 -0.537 0.000 1.096 112 V CA 0.215 61.843 62.300 -1.120 0.000 1.130 112 V CB 1.040 32.282 31.823 -0.969 0.000 1.048 112 V HN 1.042 nan 8.190 nan 0.000 0.484 113 C N 2.432 121.457 119.300 -0.458 0.000 4.210 113 C HA 0.479 4.938 4.460 -0.000 0.000 0.334 113 C C -0.573 174.408 174.990 -0.014 0.000 2.231 113 C CA -0.133 58.777 59.018 -0.179 0.000 1.540 113 C CB -1.366 26.301 27.740 -0.123 0.000 2.780 113 C HN 1.456 nan 8.230 nan 0.000 0.536 114 F N 1.627 121.391 119.950 -0.311 0.000 3.539 114 F HA 0.516 5.043 4.527 -0.000 0.000 0.349 114 F C -2.087 173.543 175.800 -0.283 0.000 1.030 114 F CA -0.393 57.441 58.000 -0.276 0.000 1.498 114 F CB -0.150 38.714 39.000 -0.227 0.000 1.862 114 F HN 0.092 nan 8.300 nan 0.000 0.837 115 D N 4.457 124.579 120.400 -0.463 0.000 2.542 115 D HA 0.369 5.009 4.640 -0.000 0.000 0.252 115 D C -0.526 175.675 176.300 -0.165 0.000 1.222 115 D CA -0.130 53.692 54.000 -0.296 0.000 0.895 115 D CB 0.850 41.607 40.800 -0.071 0.000 1.207 115 D HN 0.844 nan 8.370 nan 0.000 0.558 116 H N 1.653 120.524 119.070 -0.333 0.000 2.662 116 H HA 0.229 4.785 4.556 -0.000 0.000 0.268 116 H C 0.746 176.009 175.328 -0.107 0.000 1.152 116 H CA -0.390 55.520 56.048 -0.229 0.000 1.072 116 H CB 0.572 30.154 29.762 -0.299 0.000 1.660 116 H HN 0.545 nan 8.280 nan 0.000 0.584 117 c N -3.168 115.455 118.600 0.039 0.000 4.130 117 c HA 0.130 4.700 4.570 -0.000 0.000 0.542 117 c C 1.075 175.172 174.090 0.013 0.000 1.142 117 c CA -0.354 55.991 56.329 0.026 0.000 2.532 117 c CB -0.067 42.444 42.510 0.001 0.000 3.521 117 c HN 0.147 nan 8.230 nan 0.000 0.430 118 T N 2.689 117.263 114.554 0.033 0.000 2.923 118 T HA 0.030 4.380 4.350 -0.000 0.000 0.320 118 T C 1.007 175.722 174.700 0.025 0.000 1.074 118 T CA 0.802 62.923 62.100 0.035 0.000 1.131 118 T CB 0.469 69.390 68.868 0.088 0.000 1.058 118 T HN 0.532 nan 8.240 nan 0.000 0.535 119 K N 1.697 122.104 120.400 0.013 0.000 2.217 119 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 119 K C 1.991 178.601 176.600 0.016 0.000 1.051 119 K CA 0.999 57.292 56.287 0.010 0.000 0.952 119 K CB -0.001 32.500 32.500 0.002 0.000 0.736 119 K HN 0.297 nan 8.250 nan 0.000 0.453 120 R N 0.158 120.674 120.500 0.027 0.000 2.308 120 R HA 0.176 4.516 4.340 -0.000 0.000 0.202 120 R C -0.207 176.118 176.300 0.040 0.000 0.898 120 R CA -0.150 55.968 56.100 0.030 0.000 1.046 120 R CB 0.256 30.575 30.300 0.032 0.000 1.026 120 R HN -0.033 nan 8.270 nan 0.000 0.512 121 R N 1.092 121.627 120.500 0.058 0.000 3.225 121 R HA -0.121 4.219 4.340 -0.000 0.000 0.245 121 R C -2.195 174.137 176.300 0.053 0.000 0.928 121 R CA 0.551 56.687 56.100 0.059 0.000 0.632 121 R CB -2.295 28.020 30.300 0.024 0.000 1.038 121 R HN 0.369 nan 8.270 nan 0.000 0.461 122 P HA 0.089 nan 4.420 nan 0.000 0.272 122 P C 0.702 178.028 177.300 0.043 0.000 1.230 122 P CA -0.227 62.923 63.100 0.082 0.000 0.788 122 P CB 0.788 32.563 31.700 0.125 0.000 0.949 123 E N 0.108 120.274 120.200 -0.056 0.000 2.112 123 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 123 E C 0.653 177.018 176.600 -0.391 0.000 0.979 123 E CA 1.322 57.562 56.400 -0.267 0.000 0.814 123 E CB 0.031 29.523 29.700 -0.346 0.000 0.762 123 E HN 0.581 nan 8.360 nan 0.000 0.460 124 H N -1.357 117.780 119.070 0.110 0.000 3.024 124 H HA 0.560 5.115 4.556 -0.000 0.000 0.305 124 H C -0.346 175.067 175.328 0.142 0.000 1.506 124 H CA -0.793 55.326 56.048 0.119 0.000 1.324 124 H CB 1.827 31.621 29.762 0.054 0.000 1.925 124 H HN -0.082 nan 8.280 nan 0.000 0.661 125 M N 1.402 121.127 119.600 0.207 0.000 2.479 125 M HA 0.131 4.611 4.480 -0.000 0.000 0.192 125 M C -1.694 174.660 176.300 0.090 0.000 0.939 125 M CA -0.130 55.210 55.300 0.066 0.000 0.822 125 M CB 0.786 33.294 32.600 -0.153 0.000 2.615 125 M HN 0.479 nan 8.290 nan 0.000 0.412 126 T N 4.126 118.755 114.554 0.125 0.000 2.897 126 T HA 0.540 4.890 4.350 -0.000 0.000 0.294 126 T C -0.752 174.084 174.700 0.227 0.000 1.004 126 T CA -0.320 61.886 62.100 0.177 0.000 1.106 126 T CB 1.197 70.140 68.868 0.126 0.000 0.949 126 T HN 0.544 nan 8.240 nan 0.000 0.520 127 L N 3.336 124.760 121.223 0.334 0.000 2.401 127 L HA 0.648 4.987 4.340 -0.000 0.000 0.263 127 L C -0.266 176.772 176.870 0.280 0.000 1.004 127 L CA -0.479 54.528 54.840 0.278 0.000 0.881 127 L CB 0.316 42.616 42.059 0.401 0.000 1.219 127 L HN 0.773 nan 8.230 nan 0.000 0.441 128 A N 4.062 126.952 122.820 0.117 0.000 2.289 128 A HA 0.641 4.961 4.320 -0.000 0.000 0.298 128 A C -0.934 176.625 177.584 -0.041 0.000 1.208 128 A CA -0.244 51.875 52.037 0.135 0.000 0.845 128 A CB 0.011 19.069 19.000 0.096 0.000 1.125 128 A HN 0.496 nan 8.150 nan 0.000 0.517 129 F N 1.780 121.760 119.950 0.050 0.000 2.350 129 F HA 0.257 4.784 4.527 -0.000 0.000 0.365 129 F C 1.309 177.082 175.800 -0.045 0.000 1.122 129 F CA -0.181 57.822 58.000 0.005 0.000 1.139 129 F CB 1.339 40.371 39.000 0.053 0.000 1.220 129 F HN 0.936 nan 8.300 nan 0.000 0.499 130 E N 1.948 122.114 120.200 -0.057 0.000 2.014 130 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 130 E C 0.368 176.996 176.600 0.047 0.000 0.980 130 E CA 0.910 57.270 56.400 -0.067 0.000 0.807 130 E CB 0.331 29.899 29.700 -0.221 0.000 0.770 130 E HN 0.572 nan 8.360 nan 0.000 0.451 131 S N -0.776 114.981 115.700 0.094 0.000 2.634 131 S HA 0.605 5.075 4.470 -0.000 0.000 0.296 131 S C -0.833 173.835 174.600 0.114 0.000 1.104 131 S CA -0.381 57.875 58.200 0.092 0.000 0.920 131 S CB 2.038 65.279 63.200 0.067 0.000 1.111 131 S HN 0.214 nan 8.310 nan 0.000 0.493 132 S N 0.034 115.781 115.700 0.079 0.000 2.626 132 S HA 0.700 5.170 4.470 -0.000 0.000 0.275 132 S C -0.950 173.676 174.600 0.044 0.000 1.175 132 S CA -0.489 57.757 58.200 0.075 0.000 0.982 132 S CB 0.709 63.953 63.200 0.074 0.000 1.093 132 S HN 1.764 nan 8.310 nan 0.000 0.472 133 S N 2.957 118.680 115.700 0.038 0.000 2.547 133 S HA 0.785 5.255 4.470 -0.000 0.000 0.281 133 S C -0.794 173.816 174.600 0.016 0.000 1.118 133 S CA -0.890 57.321 58.200 0.019 0.000 0.947 133 S CB 0.916 64.119 63.200 0.005 0.000 1.053 133 S HN 0.792 nan 8.310 nan 0.000 0.482 134 I N 2.302 122.873 120.570 0.002 0.000 2.377 134 I HA 0.531 4.701 4.170 -0.000 0.000 0.293 134 I C 0.537 176.596 176.117 -0.096 0.000 0.987 134 I CA -1.019 60.272 61.300 -0.014 0.000 1.185 134 I CB 1.754 39.759 38.000 0.010 0.000 1.341 134 I HN 0.937 nan 8.210 nan 0.000 0.455 135 A N 4.686 127.404 122.820 -0.170 0.000 2.451 135 A HA 0.421 4.741 4.320 -0.000 0.000 0.266 135 A C 1.375 178.672 177.584 -0.478 0.000 1.119 135 A CA 0.211 51.993 52.037 -0.424 0.000 0.786 135 A CB 0.447 19.070 19.000 -0.628 0.000 1.061 135 A HN 0.994 nan 8.150 nan 0.000 0.503 136 A N 2.831 125.425 122.820 -0.378 0.000 2.042 136 A HA -0.121 4.199 4.320 -0.000 0.000 0.222 136 A C 1.342 178.886 177.584 -0.068 0.000 1.167 136 A CA 2.166 54.108 52.037 -0.158 0.000 0.649 136 A CB -0.787 18.207 19.000 -0.010 0.000 0.809 136 A HN 1.502 nan 8.150 nan 0.000 0.457 137 F N -5.617 114.392 119.950 0.099 0.000 2.695 137 F HA 0.570 5.097 4.527 -0.000 0.000 0.303 137 F C 0.325 176.271 175.800 0.244 0.000 1.091 137 F CA -1.174 56.901 58.000 0.124 0.000 1.300 137 F CB 0.154 39.203 39.000 0.081 0.000 1.071 137 F HN 0.040 nan 8.300 nan 0.000 0.578 138 F N 2.057 121.919 119.950 -0.148 0.000 2.769 138 F HA 0.394 4.921 4.527 -0.000 0.000 0.358 138 F C 0.921 176.680 175.800 -0.069 0.000 1.285 138 F CA -1.579 56.411 58.000 -0.015 0.000 1.199 138 F CB 0.264 39.285 39.000 0.035 0.000 1.558 138 F HN -0.106 nan 8.300 nan 0.000 0.583 139 T N 2.533 117.015 114.554 -0.119 0.000 2.962 139 T HA -0.042 4.307 4.350 -0.000 0.000 0.270 139 T C -0.848 173.674 174.700 -0.296 0.000 1.088 139 T CA 1.118 63.093 62.100 -0.208 0.000 1.127 139 T CB -0.714 68.031 68.868 -0.205 0.000 0.883 139 T HN 0.389 nan 8.240 nan 0.000 0.493 140 P HA 0.030 nan 4.420 nan 0.000 0.226 140 P C 0.028 177.237 177.300 -0.151 0.000 1.146 140 P CA 0.943 63.833 63.100 -0.350 0.000 0.773 140 P CB 0.031 31.399 31.700 -0.553 0.000 0.772 141 I N -0.384 120.073 120.570 -0.188 0.000 2.571 141 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 141 I C -0.424 175.733 176.117 0.066 0.000 1.115 141 I CA -1.655 59.612 61.300 -0.054 0.000 1.045 141 I CB 1.839 39.788 38.000 -0.084 0.000 1.238 141 I HN -0.204 nan 8.210 nan 0.000 0.424 142 A N 5.663 128.541 122.820 0.096 0.000 2.288 142 A HA 0.575 4.895 4.320 -0.000 0.000 0.320 142 A C -0.405 177.223 177.584 0.073 0.000 1.217 142 A CA -0.636 51.470 52.037 0.116 0.000 0.840 142 A CB 0.601 19.702 19.000 0.168 0.000 1.179 142 A HN 0.640 nan 8.150 nan 0.000 0.504 143 D N 2.132 122.568 120.400 0.061 0.000 2.256 143 D HA 0.494 5.134 4.640 -0.000 0.000 0.250 143 D C -0.362 175.982 176.300 0.073 0.000 1.093 143 D CA 0.458 54.490 54.000 0.053 0.000 0.882 143 D CB 1.435 42.254 40.800 0.032 0.000 1.185 143 D HN 0.432 nan 8.370 nan 0.000 0.437 144 L N 1.489 122.764 121.223 0.087 0.000 2.323 144 L HA 0.417 4.757 4.340 -0.000 0.000 0.265 144 L C -0.442 176.500 176.870 0.119 0.000 1.012 144 L CA -0.994 53.920 54.840 0.125 0.000 0.820 144 L CB 1.999 44.172 42.059 0.189 0.000 1.334 144 L HN 0.338 nan 8.230 nan 0.000 0.427 145 H N 1.223 120.283 119.070 -0.016 0.000 2.658 145 H HA 0.681 5.237 4.556 -0.000 0.000 0.337 145 H C -1.394 173.846 175.328 -0.146 0.000 1.009 145 H CA -0.750 55.259 56.048 -0.065 0.000 1.231 145 H CB 1.573 31.303 29.762 -0.053 0.000 1.508 145 H HN 0.383 nan 8.280 nan 0.000 0.517 146 V N 2.249 121.873 119.914 -0.484 0.000 2.876 146 V HA 0.526 4.645 4.120 -0.000 0.000 0.312 146 V C -0.744 175.158 176.094 -0.321 0.000 1.085 146 V CA -0.810 61.178 62.300 -0.520 0.000 0.945 146 V CB 2.034 33.453 31.823 -0.674 0.000 1.017 146 V HN 0.912 nan 8.190 nan 0.000 0.428 147 H N 3.563 122.432 119.070 -0.335 0.000 2.504 147 H HA 0.588 5.144 4.556 -0.000 0.000 0.322 147 H C -0.758 174.482 175.328 -0.147 0.000 1.055 147 H CA -0.789 55.133 56.048 -0.211 0.000 1.231 147 H CB 2.028 31.710 29.762 -0.134 0.000 1.417 147 H HN 0.619 nan 8.280 nan 0.000 0.472 148 I N 4.477 125.040 120.570 -0.012 0.000 2.287 148 I HA 0.081 4.250 4.170 -0.000 0.000 0.290 148 I C 0.055 176.174 176.117 0.004 0.000 1.069 148 I CA -0.221 61.073 61.300 -0.010 0.000 1.237 148 I CB 0.569 38.547 38.000 -0.038 0.000 1.418 148 I HN 0.509 nan 8.210 nan 0.000 0.481 149 E N 7.211 127.434 120.200 0.038 0.000 2.313 149 E HA 0.645 4.995 4.350 -0.000 0.000 0.272 149 E C -0.628 175.995 176.600 0.038 0.000 1.038 149 E CA -0.579 55.841 56.400 0.033 0.000 0.863 149 E CB 2.388 32.120 29.700 0.054 0.000 1.060 149 E HN 0.468 nan 8.360 nan 0.000 0.402 150 I N 1.734 122.321 120.570 0.029 0.000 2.644 150 I HA 0.085 4.254 4.170 -0.000 0.000 0.291 150 I C -0.911 175.230 176.117 0.040 0.000 1.180 150 I CA -0.653 60.670 61.300 0.039 0.000 1.040 150 I CB 2.320 40.335 38.000 0.025 0.000 1.255 150 I HN 0.482 nan 8.210 nan 0.000 0.422 151 E N 4.862 125.096 120.200 0.057 0.000 2.167 151 E HA 0.313 4.663 4.350 -0.000 0.000 0.247 151 E C -0.760 175.867 176.600 0.046 0.000 0.961 151 E CA -0.093 56.337 56.400 0.051 0.000 0.797 151 E CB 1.011 30.749 29.700 0.063 0.000 1.182 151 E HN 0.492 nan 8.360 nan 0.000 0.437 152 S N 3.615 119.335 115.700 0.033 0.000 2.693 152 S HA 0.515 4.985 4.470 -0.000 0.000 0.276 152 S C -0.730 173.883 174.600 0.021 0.000 1.192 152 S CA -0.525 57.691 58.200 0.027 0.000 0.994 152 S CB 0.760 63.973 63.200 0.021 0.000 1.012 152 S HN 0.590 nan 8.310 nan 0.000 0.550 153 E N 1.080 121.290 120.200 0.016 0.000 2.651 153 E HA 0.236 4.586 4.350 -0.000 0.000 0.360 153 E C -0.630 175.975 176.600 0.009 0.000 0.932 153 E CA -0.441 55.967 56.400 0.013 0.000 0.761 153 E CB 0.370 30.079 29.700 0.015 0.000 1.462 153 E HN 0.780 nan 8.360 nan 0.000 0.392 154 T N 0.314 114.872 114.554 0.007 0.000 2.849 154 T HA 0.358 4.707 4.350 -0.000 0.000 0.272 154 T C 0.660 175.362 174.700 0.004 0.000 1.046 154 T CA -0.066 62.036 62.100 0.004 0.000 0.983 154 T CB 0.663 69.533 68.868 0.003 0.000 1.721 154 T HN 0.256 nan 8.240 nan 0.000 0.594 155 D N 0.336 120.738 120.400 0.002 0.000 2.197 155 D HA 0.030 4.670 4.640 -0.000 0.000 0.212 155 D C 1.885 178.187 176.300 0.002 0.000 0.963 155 D CA 0.896 54.897 54.000 0.002 0.000 0.864 155 D CB -0.075 40.726 40.800 0.001 0.000 1.009 155 D HN 0.591 nan 8.370 nan 0.000 0.479 156 E N 1.121 121.323 120.200 0.002 0.000 2.347 156 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 156 E C 0.375 176.977 176.600 0.002 0.000 1.008 156 E CA 0.682 57.083 56.400 0.002 0.000 0.852 156 E CB 0.139 29.840 29.700 0.001 0.000 0.783 156 E HN 0.459 nan 8.360 nan 0.000 0.505 157 D N -0.679 119.723 120.400 0.003 0.000 2.865 157 D HA 0.074 4.714 4.640 -0.000 0.000 0.343 157 D C -0.906 175.397 176.300 0.005 0.000 1.372 157 D CA -0.746 53.256 54.000 0.004 0.000 0.862 157 D CB 0.582 41.384 40.800 0.003 0.000 1.425 157 D HN 0.041 nan 8.370 nan 0.000 0.501 158 E N -0.064 120.139 120.200 0.006 0.000 2.448 158 E HA 0.460 4.810 4.350 -0.000 0.000 0.288 158 E C -1.254 175.351 176.600 0.008 0.000 0.936 158 E CA -0.726 55.679 56.400 0.008 0.000 0.809 158 E CB 1.294 31.000 29.700 0.009 0.000 1.408 158 E HN 0.487 nan 8.360 nan 0.000 0.393 159 S N 2.604 118.309 115.700 0.009 0.000 2.651 159 S HA 0.604 5.074 4.470 -0.000 0.000 0.291 159 S C -0.153 174.453 174.600 0.010 0.000 1.141 159 S CA -0.813 57.391 58.200 0.007 0.000 1.027 159 S CB 1.816 65.019 63.200 0.005 0.000 1.043 159 S HN 0.576 nan 8.310 nan 0.000 0.530 160 E N 0.006 120.210 120.200 0.007 0.000 2.340 160 E HA 0.678 5.028 4.350 -0.000 0.000 0.273 160 E C -1.572 175.027 176.600 -0.001 0.000 0.891 160 E CA -0.955 55.450 56.400 0.008 0.000 0.757 160 E CB 2.312 32.017 29.700 0.008 0.000 1.231 160 E HN 0.504 nan 8.360 nan 0.000 0.439 161 V N 0.867 120.779 119.914 -0.003 0.000 2.971 161 V HA 0.493 4.613 4.120 -0.000 0.000 0.309 161 V C -0.610 175.466 176.094 -0.031 0.000 1.130 161 V CA -0.765 61.524 62.300 -0.019 0.000 0.964 161 V CB 2.074 33.887 31.823 -0.017 0.000 1.029 161 V HN 0.624 nan 8.190 nan 0.000 0.427 162 S N 3.404 119.064 115.700 -0.066 0.000 2.486 162 S HA 0.483 4.953 4.470 -0.000 0.000 0.144 162 S C -0.441 174.045 174.600 -0.189 0.000 1.542 162 S CA -0.547 57.587 58.200 -0.110 0.000 1.262 162 S CB -0.134 62.990 63.200 -0.127 0.000 1.462 162 S HN 0.626 nan 8.310 nan 0.000 0.381 163 M N 4.380 123.906 119.600 -0.123 0.000 2.238 163 M HA 0.316 4.796 4.480 -0.000 0.000 0.350 163 M C -2.253 173.965 176.300 -0.137 0.000 1.321 163 M CA -1.211 54.018 55.300 -0.119 0.000 1.097 163 M CB 0.348 32.908 32.600 -0.066 0.000 1.713 163 M HN 0.310 nan 8.290 nan 0.000 0.455 164 P HA 0.622 nan 4.420 nan 0.000 0.296 164 P C -1.652 175.631 177.300 -0.028 0.000 1.301 164 P CA -0.476 62.591 63.100 -0.056 0.000 0.862 164 P CB 1.731 33.420 31.700 -0.018 0.000 1.046 165 A N 2.289 125.063 122.820 -0.077 0.000 2.594 165 A HA 0.559 4.878 4.320 -0.000 0.000 0.295 165 A C -0.879 176.706 177.584 0.001 0.000 1.071 165 A CA -0.634 51.397 52.037 -0.011 0.000 0.685 165 A CB 1.064 20.056 19.000 -0.014 0.000 1.285 165 A HN 0.430 nan 8.150 nan 0.000 0.405 166 D N -0.319 120.119 120.400 0.064 0.000 2.387 166 D HA 0.667 5.307 4.640 -0.000 0.000 0.251 166 D C 0.319 176.618 176.300 -0.003 0.000 1.141 166 D CA 0.934 54.961 54.000 0.044 0.000 0.987 166 D CB 1.877 42.649 40.800 -0.047 0.000 1.116 166 D HN 1.067 nan 8.370 nan 0.000 0.491 167 G N 0.119 108.912 108.800 -0.011 0.000 2.387 167 G HA2 0.436 4.396 3.960 -0.000 0.000 0.294 167 G HA3 0.436 4.396 3.960 -0.000 0.000 0.294 167 G C -1.596 173.336 174.900 0.054 0.000 1.509 167 G CA -0.652 44.477 45.100 0.049 0.000 0.806 167 G HN 0.304 nan 8.290 nan 0.000 0.546 168 E N -1.033 119.215 120.200 0.080 0.000 2.359 168 E HA 0.650 5.000 4.350 -0.000 0.000 0.266 168 E C -1.635 175.012 176.600 0.079 0.000 0.920 168 E CA -0.932 55.508 56.400 0.067 0.000 0.788 168 E CB 2.715 32.442 29.700 0.045 0.000 1.279 168 E HN 0.598 nan 8.360 nan 0.000 0.438 169 Y N 0.233 120.461 120.300 -0.120 0.000 2.338 169 Y HA 0.486 5.035 4.550 -0.000 0.000 0.333 169 Y C -0.977 174.721 175.900 -0.336 0.000 0.968 169 Y CA -0.667 57.294 58.100 -0.232 0.000 1.123 169 Y CB 1.725 39.995 38.460 -0.318 0.000 1.165 169 Y HN 0.467 nan 8.280 nan 0.000 0.452 170 S N 6.251 121.425 115.700 -0.877 0.000 2.420 170 S HA 0.261 4.730 4.470 -0.000 0.000 0.313 170 S C 0.414 174.420 174.600 -0.990 0.000 1.079 170 S CA -0.570 57.202 58.200 -0.712 0.000 1.104 170 S CB -0.108 62.864 63.200 -0.381 0.000 0.969 170 S HN 0.745 nan 8.310 nan 0.000 0.471 171 F N 3.379 122.913 119.950 -0.693 0.000 2.408 171 F HA -0.020 4.507 4.527 -0.000 0.000 0.300 171 F C 2.483 177.915 175.800 -0.614 0.000 1.090 171 F CA 0.868 58.528 58.000 -0.567 0.000 1.427 171 F CB -0.594 38.225 39.000 -0.301 0.000 1.070 171 F HN 0.732 nan 8.300 nan 0.000 0.549 172 A N 0.777 123.387 122.820 -0.349 0.000 1.917 172 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 172 A C 1.109 178.454 177.584 -0.397 0.000 1.182 172 A CA 2.326 54.143 52.037 -0.366 0.000 0.633 172 A CB -0.761 18.095 19.000 -0.240 0.000 0.819 172 A HN 0.472 nan 8.150 nan 0.000 0.448 173 D N -4.272 115.881 120.400 -0.411 0.000 2.712 173 D HA 0.306 4.945 4.640 -0.000 0.000 0.300 173 D C -0.148 176.026 176.300 -0.210 0.000 1.521 173 D CA -0.221 53.618 54.000 -0.267 0.000 0.790 173 D CB -1.144 39.621 40.800 -0.059 0.000 1.155 173 D HN 0.551 nan 8.370 nan 0.000 0.456 174 H N 0.242 119.223 119.070 -0.149 0.000 2.655 174 H HA -0.238 4.317 4.556 -0.000 0.000 0.313 174 H C -0.126 175.286 175.328 0.139 0.000 1.141 174 H CA 0.952 57.023 56.048 0.037 0.000 1.138 174 H CB -1.465 28.431 29.762 0.223 0.000 1.446 174 H HN 0.323 nan 8.280 nan 0.000 0.415 175 R N 1.645 122.093 120.500 -0.088 0.000 2.435 175 R HA 0.423 4.763 4.340 -0.000 0.000 0.308 175 R C -0.470 175.807 176.300 -0.040 0.000 0.975 175 R CA -1.053 55.032 56.100 -0.025 0.000 0.867 175 R CB 0.864 31.132 30.300 -0.054 0.000 1.171 175 R HN 0.343 nan 8.270 nan 0.000 0.470 176 L N 2.241 123.492 121.223 0.046 0.000 2.292 176 L HA 0.602 4.942 4.340 -0.000 0.000 0.284 176 L C -1.000 175.842 176.870 -0.047 0.000 1.065 176 L CA -0.298 54.577 54.840 0.058 0.000 0.806 176 L CB 1.966 44.047 42.059 0.036 0.000 1.175 176 L HN 0.465 nan 8.230 nan 0.000 0.431 177 T N 5.600 120.156 114.554 0.003 0.000 2.770 177 T HA 0.547 4.896 4.350 -0.000 0.000 0.283 177 T C 0.010 174.745 174.700 0.059 0.000 0.988 177 T CA -0.142 61.964 62.100 0.010 0.000 0.957 177 T CB 1.183 70.068 68.868 0.029 0.000 0.930 177 T HN 0.501 nan 8.240 nan 0.000 0.443 178 I N 3.716 124.296 120.570 0.018 0.000 2.330 178 I HA 0.232 4.402 4.170 -0.000 0.000 0.286 178 I C 0.142 176.307 176.117 0.081 0.000 1.025 178 I CA -0.872 60.449 61.300 0.036 0.000 1.197 178 I CB 0.610 38.572 38.000 -0.064 0.000 1.358 178 I HN 0.628 nan 8.210 nan 0.000 0.467 179 H N 7.548 126.604 119.070 -0.023 0.000 3.016 179 H HA 0.023 4.579 4.556 -0.000 0.000 0.345 179 H C -1.967 173.351 175.328 -0.017 0.000 1.066 179 H CA -0.771 55.272 56.048 -0.009 0.000 1.390 179 H CB 0.009 29.775 29.762 0.007 0.000 1.344 179 H HN 0.335 nan 8.280 nan 0.000 0.605 180 P HA -0.104 nan 4.420 nan 0.000 0.258 180 P C -2.067 175.252 177.300 0.033 0.000 1.172 180 P CA -0.822 62.287 63.100 0.016 0.000 0.762 180 P CB 0.876 32.574 31.700 -0.002 0.000 0.764 181 P HA -0.046 nan 4.420 nan 0.000 0.213 181 P C 0.258 177.559 177.300 0.001 0.000 1.169 181 P CA 1.213 64.314 63.100 0.000 0.000 0.885 181 P CB 0.432 32.117 31.700 -0.024 0.000 0.779 182 E N 0.155 120.350 120.200 -0.008 0.000 2.283 182 E HA 0.173 4.522 4.350 -0.000 0.000 0.267 182 E C -0.274 176.325 176.600 -0.001 0.000 1.045 182 E CA -0.552 55.844 56.400 -0.007 0.000 0.884 182 E CB 0.655 30.347 29.700 -0.014 0.000 1.106 182 E HN -0.074 nan 8.360 nan 0.000 0.408 183 E N 1.802 122.004 120.200 0.004 0.000 2.773 183 E HA -0.033 4.316 4.350 -0.000 0.000 0.302 183 E C -0.447 176.156 176.600 0.006 0.000 1.574 183 E CA 0.144 56.549 56.400 0.009 0.000 1.775 183 E CB -0.387 29.320 29.700 0.012 0.000 1.413 183 E HN 0.353 nan 8.360 nan 0.000 0.471 184 D N -1.285 119.114 120.400 -0.003 0.000 2.501 184 D HA 0.121 4.761 4.640 -0.000 0.000 0.224 184 D C 1.007 177.300 176.300 -0.013 0.000 1.202 184 D CA 0.008 54.005 54.000 -0.005 0.000 0.829 184 D CB -0.146 40.644 40.800 -0.016 0.000 1.023 184 D HN 0.137 nan 8.370 nan 0.000 0.499 185 G N 0.846 109.642 108.800 -0.006 0.000 2.258 185 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.274 185 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.274 185 G C -0.178 174.685 174.900 -0.062 0.000 1.021 185 G CA 0.473 45.571 45.100 -0.004 0.000 0.798 185 G HN 0.448 nan 8.290 nan 0.000 0.507 186 L N 0.343 121.513 121.223 -0.089 0.000 2.319 186 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 186 L C 0.805 177.629 176.870 -0.076 0.000 1.005 186 L CA -0.313 54.446 54.840 -0.134 0.000 0.828 186 L CB 1.774 43.743 42.059 -0.150 0.000 1.227 186 L HN 0.228 nan 8.230 nan 0.000 0.415 187 G N 2.634 111.395 108.800 -0.065 0.000 2.569 187 G HA2 0.637 4.597 3.960 -0.000 0.000 0.300 187 G HA3 0.637 4.597 3.960 -0.000 0.000 0.300 187 G C -1.876 173.008 174.900 -0.027 0.000 1.269 187 G CA -0.555 44.518 45.100 -0.045 0.000 0.959 187 G HN 0.293 nan 8.290 nan 0.000 0.478 188 L N 0.487 121.691 121.223 -0.031 0.000 2.325 188 L HA 0.810 5.150 4.340 -0.000 0.000 0.278 188 L C -0.753 176.099 176.870 -0.031 0.000 1.023 188 L CA -0.844 53.981 54.840 -0.025 0.000 0.811 188 L CB 2.060 44.073 42.059 -0.075 0.000 1.249 188 L HN 0.265 nan 8.230 nan 0.000 0.431 189 V N 4.597 124.511 119.914 -0.000 0.000 2.498 189 V HA 0.628 4.747 4.120 -0.000 0.000 0.283 189 V C 0.170 176.236 176.094 -0.046 0.000 1.015 189 V CA -0.284 62.005 62.300 -0.018 0.000 0.867 189 V CB 1.332 33.180 31.823 0.041 0.000 1.025 189 V HN 0.960 nan 8.190 nan 0.000 0.441 190 G N 2.835 111.520 108.800 -0.192 0.000 2.417 190 G HA2 0.653 4.613 3.960 -0.000 0.000 0.320 190 G HA3 0.653 4.613 3.960 -0.000 0.000 0.320 190 G C -0.887 173.793 174.900 -0.366 0.000 1.204 190 G CA -0.340 44.595 45.100 -0.275 0.000 0.923 190 G HN 0.618 nan 8.290 nan 0.000 0.466 191 E N 2.169 122.239 120.200 -0.217 0.000 2.151 191 E HA 0.434 4.784 4.350 -0.000 0.000 0.275 191 E C -0.769 175.748 176.600 -0.138 0.000 0.936 191 E CA -0.669 55.658 56.400 -0.121 0.000 0.777 191 E CB 1.056 30.750 29.700 -0.010 0.000 1.108 191 E HN 0.345 nan 8.360 nan 0.000 0.401 192 F N 2.648 122.592 119.950 -0.010 0.000 2.410 192 F HA 0.021 4.548 4.527 -0.000 0.000 0.334 192 F C 1.589 177.241 175.800 -0.248 0.000 1.134 192 F CA 0.009 57.961 58.000 -0.081 0.000 1.227 192 F CB 0.875 39.850 39.000 -0.042 0.000 1.194 192 F HN 0.666 nan 8.300 nan 0.000 0.571 193 D N 1.131 121.487 120.400 -0.072 0.000 2.133 193 D HA -0.121 4.518 4.640 -0.000 0.000 0.192 193 D C 1.806 177.654 176.300 -0.753 0.000 1.001 193 D CA 2.541 56.365 54.000 -0.293 0.000 0.844 193 D CB -0.098 40.597 40.800 -0.175 0.000 0.944 193 D HN 0.774 nan 8.370 nan 0.000 0.447 194 G N -2.213 105.997 108.800 -0.984 0.000 2.541 194 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.201 194 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.201 194 G C 0.811 174.903 174.900 -1.346 0.000 1.026 194 G CA 0.256 44.512 45.100 -1.405 0.000 0.687 194 G HN 0.320 nan 8.290 nan 0.000 0.492 195 Y N 0.729 120.664 120.300 -0.608 0.000 2.430 195 Y HA 0.383 4.933 4.550 -0.000 0.000 0.254 195 Y C 2.055 177.737 175.900 -0.365 0.000 1.088 195 Y CA 0.251 58.137 58.100 -0.358 0.000 1.267 195 Y CB -0.052 38.315 38.460 -0.156 0.000 1.204 195 Y HN 0.301 nan 8.280 nan 0.000 0.515 196 N N 0.339 118.814 118.700 -0.375 0.000 2.174 196 N HA -0.114 4.626 4.740 -0.000 0.000 0.191 196 N C 0.260 175.730 175.510 -0.066 0.000 1.059 196 N CA 1.831 54.798 53.050 -0.138 0.000 0.889 196 N CB -0.188 38.295 38.487 -0.006 0.000 1.069 196 N HN 0.279 nan 8.380 nan 0.000 0.461 197 F N -1.055 118.970 119.950 0.125 0.000 2.681 197 F HA -0.172 4.354 4.527 -0.000 0.000 0.299 197 F C -0.041 175.913 175.800 0.257 0.000 0.676 197 F CA 0.328 58.295 58.000 -0.056 0.000 1.496 197 F CB -1.236 37.600 39.000 -0.273 0.000 1.827 197 F HN 0.232 nan 8.300 nan 0.000 0.328 198 D N 0.025 120.730 120.400 0.510 0.000 2.538 198 D HA 0.160 4.800 4.640 -0.000 0.000 0.241 198 D C 0.330 176.945 176.300 0.525 0.000 1.297 198 D CA 0.239 54.521 54.000 0.471 0.000 0.804 198 D CB 0.676 41.638 40.800 0.271 0.000 1.122 198 D HN 0.267 nan 8.370 nan 0.000 0.519 199 R N 1.526 122.343 120.500 0.528 0.000 2.647 199 R HA 0.236 4.576 4.340 -0.000 0.000 0.260 199 R C -2.112 174.296 176.300 0.180 0.000 1.154 199 R CA -0.434 55.810 56.100 0.240 0.000 1.029 199 R CB 0.459 30.843 30.300 0.140 0.000 1.262 199 R HN -0.092 nan 8.270 nan 0.000 0.437 200 F N 1.967 121.846 119.950 -0.119 0.000 2.591 200 F HA 0.568 5.094 4.527 -0.000 0.000 0.309 200 F C -0.778 174.889 175.800 -0.221 0.000 1.098 200 F CA -1.202 56.581 58.000 -0.362 0.000 0.937 200 F CB 1.117 39.463 39.000 -1.089 0.000 1.250 200 F HN 0.124 nan 8.300 nan 0.000 0.447 201 V N 1.036 120.913 119.914 -0.062 0.000 2.508 201 V HA 0.784 4.904 4.120 -0.000 0.000 0.281 201 V C 0.284 176.377 176.094 -0.001 0.000 1.041 201 V CA 0.057 62.297 62.300 -0.100 0.000 1.016 201 V CB 0.398 32.106 31.823 -0.192 0.000 0.984 201 V HN 1.277 nan 8.190 nan 0.000 0.478 202 G N 3.633 112.522 108.800 0.149 0.000 2.415 202 G HA2 0.513 4.473 3.960 -0.000 0.000 0.317 202 G HA3 0.513 4.473 3.960 -0.000 0.000 0.317 202 G C -0.679 174.411 174.900 0.317 0.000 1.152 202 G CA -0.596 44.655 45.100 0.251 0.000 0.956 202 G HN 0.946 nan 8.290 nan 0.000 0.458 203 H N 1.937 121.121 119.070 0.190 0.000 2.489 203 H HA 0.308 4.863 4.556 -0.000 0.000 0.322 203 H C 0.065 175.484 175.328 0.151 0.000 1.091 203 H CA -0.598 55.561 56.048 0.186 0.000 1.291 203 H CB 2.096 31.930 29.762 0.120 0.000 1.436 203 H HN 0.290 nan 8.280 nan 0.000 0.480 204 I N 5.237 125.992 120.570 0.308 0.000 2.315 204 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 204 I C 0.050 176.236 176.117 0.115 0.000 1.006 204 I CA -0.576 60.817 61.300 0.156 0.000 1.265 204 I CB 0.884 38.961 38.000 0.129 0.000 1.387 204 I HN 0.313 nan 8.210 nan 0.000 0.475 205 V N 2.497 122.447 119.914 0.059 0.000 3.141 205 V HA 0.519 4.639 4.120 -0.000 0.000 0.312 205 V C -0.780 175.307 176.094 -0.011 0.000 1.157 205 V CA -0.947 61.396 62.300 0.072 0.000 1.041 205 V CB 1.805 33.689 31.823 0.102 0.000 1.071 205 V HN 0.599 nan 8.190 nan 0.000 0.441 206 H N 1.661 120.743 119.070 0.019 0.000 2.782 206 H HA 0.425 4.980 4.556 -0.000 0.000 0.285 206 H C 0.924 176.248 175.328 -0.006 0.000 1.093 206 H CA -0.126 55.926 56.048 0.007 0.000 1.410 206 H CB 0.984 30.751 29.762 0.009 0.000 1.439 206 H HN 0.735 nan 8.280 nan 0.000 0.469 207 E N 3.324 123.557 120.200 0.055 0.000 2.055 207 E HA -0.216 4.134 4.350 -0.000 0.000 0.209 207 E C 2.148 178.762 176.600 0.023 0.000 1.036 207 E CA 1.613 58.014 56.400 0.003 0.000 0.849 207 E CB -0.291 29.377 29.700 -0.054 0.000 0.767 207 E HN 0.696 nan 8.360 nan 0.000 0.461 208 L N -0.155 121.092 121.223 0.039 0.000 1.963 208 L HA -0.228 4.111 4.340 -0.000 0.000 0.220 208 L C 2.540 179.427 176.870 0.029 0.000 1.076 208 L CA 2.210 57.069 54.840 0.031 0.000 0.772 208 L CB -1.144 40.936 42.059 0.035 0.000 0.892 208 L HN -0.085 nan 8.230 nan 0.000 0.435 209 S N -0.910 114.814 115.700 0.040 0.000 2.355 209 S HA -0.184 4.286 4.470 -0.000 0.000 0.222 209 S C 1.083 175.698 174.600 0.026 0.000 1.031 209 S CA 1.412 59.618 58.200 0.010 0.000 0.993 209 S CB -0.187 62.984 63.200 -0.048 0.000 0.859 209 S HN 0.684 nan 8.310 nan 0.000 0.453 210 E N -0.026 120.211 120.200 0.061 0.000 3.715 210 E HA -0.115 4.234 4.350 -0.000 0.000 0.332 210 E C -1.281 175.360 176.600 0.069 0.000 0.804 210 E CA 0.142 56.577 56.400 0.059 0.000 1.253 210 E CB -1.104 28.617 29.700 0.035 0.000 1.629 210 E HN 0.284 nan 8.360 nan 0.000 0.399 211 E N 0.403 120.663 120.200 0.099 0.000 2.316 211 E HA 0.199 4.549 4.350 -0.000 0.000 0.275 211 E C 0.105 176.808 176.600 0.172 0.000 1.029 211 E CA -0.160 56.299 56.400 0.099 0.000 0.871 211 E CB 1.344 31.050 29.700 0.009 0.000 1.022 211 E HN 0.119 nan 8.360 nan 0.000 0.418 212 V N 2.719 122.689 119.914 0.094 0.000 2.583 212 V HA 0.079 4.199 4.120 -0.000 0.000 0.287 212 V C 1.073 177.288 176.094 0.202 0.000 1.051 212 V CA -0.368 61.979 62.300 0.077 0.000 1.010 212 V CB 0.738 32.476 31.823 -0.141 0.000 0.988 212 V HN 0.979 nan 8.190 nan 0.000 0.478 213 c N 1.864 120.598 118.600 0.223 0.000 3.798 213 c HA 0.829 5.399 4.570 -0.000 0.000 0.285 213 c C 0.223 174.266 174.090 -0.078 0.000 1.968 213 c CA -0.143 56.251 56.329 0.107 0.000 1.685 213 c CB -0.999 41.609 42.510 0.163 0.000 3.276 213 c HN 1.219 nan 8.230 nan 0.000 0.525 214 A N 0.576 123.559 122.820 0.272 0.000 2.547 214 A HA 0.682 5.002 4.320 -0.000 0.000 0.300 214 A C -1.358 176.644 177.584 0.697 0.000 1.061 214 A CA 0.151 52.393 52.037 0.342 0.000 0.808 214 A CB 0.765 19.957 19.000 0.321 0.000 1.304 214 A HN 0.442 nan 8.150 nan 0.000 0.393 215 E N 1.623 122.312 120.200 0.814 0.000 2.210 215 E HA 0.743 5.093 4.350 -0.000 0.000 0.266 215 E C -1.842 174.969 176.600 0.351 0.000 0.883 215 E CA -0.412 56.330 56.400 0.570 0.000 0.761 215 E CB 1.179 31.009 29.700 0.217 0.000 1.156 215 E HN 0.455 nan 8.360 nan 0.000 0.412 216 F N 3.290 123.335 119.950 0.158 0.000 2.578 216 F HA 0.401 4.928 4.527 -0.000 0.000 0.311 216 F C -0.313 175.427 175.800 -0.101 0.000 1.094 216 F CA -0.974 57.009 58.000 -0.030 0.000 0.923 216 F CB 1.354 40.262 39.000 -0.154 0.000 1.230 216 F HN 0.331 nan 8.300 nan 0.000 0.450 217 I N 3.873 124.393 120.570 -0.083 0.000 2.297 217 I HA 0.205 4.374 4.170 -0.000 0.000 0.291 217 I C -0.575 175.290 176.117 -0.420 0.000 1.033 217 I CA -0.563 60.610 61.300 -0.212 0.000 1.253 217 I CB -0.183 37.693 38.000 -0.207 0.000 1.396 217 I HN 0.307 nan 8.210 nan 0.000 0.476 218 F N 5.200 124.753 119.950 -0.662 0.000 2.408 218 F HA 0.379 4.906 4.527 -0.000 0.000 0.344 218 F C 0.864 176.384 175.800 -0.467 0.000 1.112 218 F CA -0.176 57.442 58.000 -0.637 0.000 1.096 218 F CB 0.671 38.883 39.000 -1.314 0.000 1.129 218 F HN 0.345 nan 8.300 nan 0.000 0.486 219 H N 2.045 121.237 119.070 0.203 0.000 2.495 219 H HA 0.311 4.867 4.556 -0.000 0.000 0.348 219 H C -0.231 175.284 175.328 0.312 0.000 1.113 219 H CA -0.878 55.316 56.048 0.244 0.000 1.195 219 H CB 1.825 31.644 29.762 0.094 0.000 1.521 219 H HN 0.521 nan 8.280 nan 0.000 0.509 220 R N 1.595 122.273 120.500 0.297 0.000 2.370 220 R HA 0.175 4.515 4.340 -0.000 0.000 0.309 220 R C -0.128 176.077 176.300 -0.159 0.000 1.059 220 R CA -0.343 55.531 56.100 -0.377 0.000 0.981 220 R CB 0.011 30.098 30.300 -0.355 0.000 0.972 220 R HN 0.702 nan 8.270 nan 0.000 0.437 221 K N 3.015 123.305 120.400 -0.183 0.000 2.278 221 K HA 0.253 4.573 4.320 -0.000 0.000 0.289 221 K C 0.079 176.620 176.600 -0.098 0.000 1.080 221 K CA 0.251 56.491 56.287 -0.079 0.000 0.934 221 K CB 0.446 32.924 32.500 -0.036 0.000 1.093 221 K HN 0.802 nan 8.250 nan 0.000 0.459 222 K N 0.000 120.358 120.400 -0.070 0.000 2.780 222 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 222 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 222 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543