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 3huw_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.173 176.300 -0.212 0.000 2.045 5 D CA 0.000 53.888 54.000 -0.187 0.000 0.868 5 D CB 0.000 40.669 40.800 -0.218 0.000 0.688 6 F N 1.620 121.572 119.950 0.004 0.000 2.270 6 F HA 0.414 4.941 4.527 -0.000 0.000 0.189 6 F C 2.041 177.843 175.800 0.004 0.000 0.694 6 F CA 0.020 58.022 58.000 0.004 0.000 1.083 6 F CB 0.185 39.188 39.000 0.005 0.000 2.229 6 F HN -0.068 nan 8.300 nan 0.000 0.686 7 E N -0.034 120.333 120.200 0.278 0.000 2.933 7 E HA 0.189 4.538 4.350 -0.000 0.000 0.246 7 E C -1.106 175.552 176.600 0.097 0.000 1.066 7 E CA 0.262 56.742 56.400 0.133 0.000 0.984 7 E CB 0.207 29.966 29.700 0.098 0.000 2.860 7 E HN 0.331 nan 8.360 nan 0.000 0.586 8 E N -0.233 120.003 120.200 0.060 0.000 7.525 8 E HA -0.154 4.196 4.350 -0.000 0.000 0.334 8 E C -1.457 175.159 176.600 0.027 0.000 0.697 8 E CA 0.516 56.934 56.400 0.031 0.000 1.326 8 E CB -0.505 29.219 29.700 0.040 0.000 0.925 8 E HN 0.192 nan 8.360 nan 0.000 0.262 9 K N 7.019 127.430 120.400 0.018 0.000 2.803 9 K HA 0.206 4.526 4.320 -0.000 0.000 0.229 9 K C -0.048 176.564 176.600 0.020 0.000 1.084 9 K CA -0.649 55.650 56.287 0.019 0.000 1.063 9 K CB 0.704 33.215 32.500 0.019 0.000 1.254 9 K HN 0.608 nan 8.250 nan 0.000 0.551 10 M N 6.323 125.936 119.600 0.022 0.000 2.394 10 M HA -0.078 4.402 4.480 -0.000 0.000 0.394 10 M C -0.045 176.275 176.300 0.033 0.000 1.611 10 M CA 0.762 56.079 55.300 0.028 0.000 0.941 10 M CB 0.332 32.948 32.600 0.027 0.000 2.094 10 M HN 0.707 nan 8.290 nan 0.000 0.485 11 I N 4.495 125.090 120.570 0.041 0.000 2.368 11 I HA -0.011 4.159 4.170 -0.000 0.000 0.238 11 I C 0.805 176.956 176.117 0.056 0.000 1.076 11 I CA 0.366 61.693 61.300 0.045 0.000 1.397 11 I CB -0.071 37.958 38.000 0.049 0.000 1.141 11 I HN 0.595 nan 8.210 nan 0.000 0.430 12 L N 1.245 122.513 121.223 0.076 0.000 2.341 12 L HA 0.626 4.966 4.340 -0.000 0.000 0.267 12 L C -1.087 175.838 176.870 0.092 0.000 1.009 12 L CA -0.531 54.361 54.840 0.087 0.000 0.819 12 L CB 2.646 44.771 42.059 0.110 0.000 1.323 12 L HN 0.060 nan 8.230 nan 0.000 0.425 13 I N 2.779 123.403 120.570 0.091 0.000 2.913 13 I HA 0.494 4.664 4.170 -0.000 0.000 0.302 13 I C -0.790 175.389 176.117 0.104 0.000 1.246 13 I CA -0.632 60.727 61.300 0.099 0.000 1.010 13 I CB 2.858 40.917 38.000 0.098 0.000 1.259 13 I HN 0.704 nan 8.210 nan 0.000 0.434 14 R N 3.167 123.735 120.500 0.112 0.000 2.829 14 R HA 0.590 4.930 4.340 -0.000 0.000 0.267 14 R C -1.187 175.119 176.300 0.010 0.000 1.051 14 R CA -1.092 55.052 56.100 0.074 0.000 0.927 14 R CB 1.606 31.945 30.300 0.065 0.000 1.292 14 R HN 0.519 nan 8.270 nan 0.000 0.445 15 R N 0.947 121.402 120.500 -0.075 0.000 2.738 15 R HA 0.116 4.456 4.340 -0.000 0.000 0.280 15 R C -0.801 175.398 176.300 -0.169 0.000 1.456 15 R CA -0.093 55.837 56.100 -0.284 0.000 1.612 15 R CB 1.060 31.234 30.300 -0.209 0.000 1.286 15 R HN 0.702 nan 8.270 nan 0.000 0.660 16 T N 0.662 115.134 114.554 -0.136 0.000 3.058 16 T HA 0.242 4.592 4.350 -0.000 0.000 0.249 16 T C 0.293 174.903 174.700 -0.151 0.000 0.949 16 T CA -0.018 62.024 62.100 -0.098 0.000 1.204 16 T CB -0.124 68.723 68.868 -0.034 0.000 0.963 16 T HN 0.441 nan 8.240 nan 0.000 0.634 17 A N 5.536 128.215 122.820 -0.235 0.000 2.322 17 A HA 0.718 5.038 4.320 -0.000 0.000 0.269 17 A C 0.789 178.201 177.584 -0.287 0.000 1.094 17 A CA -0.920 50.877 52.037 -0.401 0.000 0.807 17 A CB 0.635 19.030 19.000 -1.008 0.000 1.047 17 A HN 0.985 nan 8.150 nan 0.000 0.487 18 R N 0.855 121.205 120.500 -0.249 0.000 2.948 18 R HA 0.830 5.170 4.340 -0.000 0.000 0.216 18 R C -0.585 175.608 176.300 -0.178 0.000 1.557 18 R CA -0.849 55.154 56.100 -0.161 0.000 0.970 18 R CB 0.378 30.621 30.300 -0.095 0.000 2.255 18 R HN 0.525 nan 8.270 nan 0.000 0.527 19 M N -0.797 118.735 119.600 -0.114 0.000 2.716 19 M HA 0.440 4.920 4.480 -0.000 0.000 0.278 19 M C -1.221 175.043 176.300 -0.059 0.000 1.281 19 M CA -0.622 54.621 55.300 -0.096 0.000 0.814 19 M CB 2.217 34.772 32.600 -0.076 0.000 1.719 19 M HN 0.663 nan 8.290 nan 0.000 0.457 20 Q N 0.355 120.129 119.800 -0.043 0.000 2.805 20 Q HA 0.392 4.731 4.340 -0.000 0.000 0.257 20 Q C -1.627 174.365 176.000 -0.014 0.000 0.977 20 Q CA -0.274 55.515 55.803 -0.023 0.000 0.901 20 Q CB 1.852 30.581 28.738 -0.016 0.000 1.778 20 Q HN 0.967 nan 8.270 nan 0.000 0.441 21 A N 0.942 123.758 122.820 -0.008 0.000 2.572 21 A HA 0.369 4.689 4.320 -0.000 0.000 0.256 21 A C 1.217 178.802 177.584 0.002 0.000 1.041 21 A CA 2.004 54.039 52.037 -0.003 0.000 0.790 21 A CB -0.940 18.059 19.000 -0.001 0.000 0.947 21 A HN 1.543 nan 8.150 nan 0.000 0.518 22 G N 1.164 109.966 108.800 0.003 0.000 2.352 22 G HA2 0.365 4.325 3.960 -0.000 0.000 0.204 22 G HA3 0.365 4.325 3.960 -0.000 0.000 0.204 22 G C 1.215 176.124 174.900 0.015 0.000 1.004 22 G CA 0.635 45.742 45.100 0.011 0.000 0.648 22 G HN 2.916 nan 8.290 nan 0.000 0.491 23 G N -0.389 108.414 108.800 0.005 0.000 2.356 23 G HA2 0.547 4.506 3.960 -0.000 0.000 0.266 23 G HA3 0.547 4.506 3.960 -0.000 0.000 0.266 23 G C -1.008 173.874 174.900 -0.032 0.000 1.312 23 G CA 0.093 45.195 45.100 0.003 0.000 0.922 23 G HN 1.078 nan 8.290 nan 0.000 0.480 24 R N 0.337 120.806 120.500 -0.051 0.000 2.346 24 R HA 0.731 5.071 4.340 -0.000 0.000 0.311 24 R C -0.714 175.467 176.300 -0.198 0.000 0.983 24 R CA -0.786 55.190 56.100 -0.207 0.000 0.880 24 R CB 1.907 31.983 30.300 -0.373 0.000 1.100 24 R HN 0.491 nan 8.270 nan 0.000 0.453 25 R N 2.977 123.341 120.500 -0.227 0.000 2.360 25 R HA 0.321 4.661 4.340 -0.000 0.000 0.318 25 R C -0.895 175.332 176.300 -0.123 0.000 0.950 25 R CA -0.615 55.471 56.100 -0.024 0.000 0.837 25 R CB 1.064 31.380 30.300 0.028 0.000 1.165 25 R HN 0.404 nan 8.270 nan 0.000 0.458 26 F N 1.752 121.681 119.950 -0.035 0.000 2.375 26 F HA 0.487 5.014 4.527 -0.000 0.000 0.333 26 F C 0.920 176.653 175.800 -0.111 0.000 1.104 26 F CA -0.735 57.174 58.000 -0.152 0.000 1.149 26 F CB 0.617 39.450 39.000 -0.279 0.000 1.190 26 F HN 0.242 nan 8.300 nan 0.000 0.533 27 R N 1.201 121.660 120.500 -0.067 0.000 2.854 27 R HA 0.708 5.048 4.340 -0.000 0.000 0.271 27 R C -2.118 174.086 176.300 -0.161 0.000 0.994 27 R CA -0.738 55.398 56.100 0.060 0.000 0.945 27 R CB 1.454 31.784 30.300 0.049 0.000 1.194 27 R HN 0.502 nan 8.270 nan 0.000 0.476 28 F N -0.010 119.968 119.950 0.046 0.000 2.529 28 F HA 0.546 5.073 4.527 -0.000 0.000 0.320 28 F C 0.644 176.423 175.800 -0.035 0.000 1.118 28 F CA -0.665 57.349 58.000 0.023 0.000 0.915 28 F CB 2.356 41.367 39.000 0.019 0.000 1.161 28 F HN 0.604 nan 8.300 nan 0.000 0.445 29 G N 0.676 109.533 108.800 0.095 0.000 2.417 29 G HA2 0.793 4.753 3.960 -0.000 0.000 0.334 29 G HA3 0.793 4.753 3.960 -0.000 0.000 0.334 29 G C -1.696 173.185 174.900 -0.033 0.000 1.150 29 G CA -0.898 44.159 45.100 -0.072 0.000 0.923 29 G HN 0.915 nan 8.290 nan 0.000 0.485 30 A N 1.000 123.730 122.820 -0.149 0.000 2.520 30 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 30 A C -1.467 176.112 177.584 -0.009 0.000 1.051 30 A CA -0.522 51.496 52.037 -0.030 0.000 0.690 30 A CB 1.982 20.979 19.000 -0.006 0.000 1.281 30 A HN 0.965 nan 8.150 nan 0.000 0.402 31 L N 3.731 125.010 121.223 0.093 0.000 2.401 31 L HA 0.577 4.917 4.340 -0.000 0.000 0.263 31 L C -1.388 175.533 176.870 0.085 0.000 1.004 31 L CA -0.256 54.677 54.840 0.155 0.000 0.881 31 L CB 0.680 42.872 42.059 0.222 0.000 1.219 31 L HN 0.499 nan 8.230 nan 0.000 0.441 32 V N 4.654 124.603 119.914 0.060 0.000 2.547 32 V HA 0.450 4.570 4.120 -0.000 0.000 0.299 32 V C 0.188 176.283 176.094 0.000 0.000 1.040 32 V CA -0.809 61.508 62.300 0.029 0.000 0.913 32 V CB 2.259 34.097 31.823 0.024 0.000 0.992 32 V HN 0.386 nan 8.190 nan 0.000 0.449 33 V N 4.943 124.851 119.914 -0.010 0.000 2.334 33 V HA 0.246 4.366 4.120 -0.000 0.000 0.267 33 V C 0.024 176.087 176.094 -0.051 0.000 1.040 33 V CA -0.355 61.923 62.300 -0.036 0.000 0.866 33 V CB 1.422 33.231 31.823 -0.023 0.000 1.019 33 V HN 0.634 nan 8.190 nan 0.000 0.468 34 V N 5.704 125.554 119.914 -0.107 0.000 2.334 34 V HA 0.742 4.862 4.120 -0.000 0.000 0.267 34 V C 0.800 176.769 176.094 -0.208 0.000 1.040 34 V CA 0.264 62.463 62.300 -0.169 0.000 0.866 34 V CB 0.846 32.490 31.823 -0.298 0.000 1.019 34 V HN 0.930 nan 8.190 nan 0.000 0.468 35 G N 3.229 111.993 108.800 -0.060 0.000 2.949 35 G HA2 0.634 4.594 3.960 -0.000 0.000 0.285 35 G HA3 0.634 4.594 3.960 -0.000 0.000 0.285 35 G C -0.382 174.641 174.900 0.205 0.000 1.395 35 G CA -0.032 45.085 45.100 0.028 0.000 0.901 35 G HN 0.614 nan 8.290 nan 0.000 0.519 36 D N -2.747 117.773 120.400 0.200 0.000 2.525 36 D HA 0.064 4.704 4.640 -0.000 0.000 0.231 36 D C 0.936 177.290 176.300 0.091 0.000 1.216 36 D CA -0.390 53.719 54.000 0.182 0.000 0.813 36 D CB 0.095 41.023 40.800 0.215 0.000 1.108 36 D HN 0.507 nan 8.370 nan 0.000 0.524 37 R N -0.521 120.022 120.500 0.071 0.000 3.875 37 R HA -0.168 4.172 4.340 -0.000 0.000 0.321 37 R C 0.613 176.937 176.300 0.039 0.000 1.196 37 R CA 1.027 57.154 56.100 0.044 0.000 0.868 37 R CB -1.829 28.493 30.300 0.036 0.000 1.333 37 R HN 0.214 nan 8.270 nan 0.000 0.522 38 Q N -1.030 118.799 119.800 0.049 0.000 2.164 38 Q HA 0.186 4.526 4.340 -0.000 0.000 0.226 38 Q C 1.189 177.212 176.000 0.039 0.000 0.813 38 Q CA 1.117 56.943 55.803 0.039 0.000 0.978 38 Q CB 1.872 30.631 28.738 0.036 0.000 1.149 38 Q HN 0.576 nan 8.270 nan 0.000 0.489 39 G N 1.173 109.999 108.800 0.043 0.000 2.227 39 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.168 39 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.168 39 G C -0.003 174.921 174.900 0.041 0.000 1.006 39 G CA -0.615 44.506 45.100 0.036 0.000 0.684 39 G HN 0.103 nan 8.290 nan 0.000 0.489 40 R N -0.128 120.410 120.500 0.063 0.000 2.562 40 R HA 0.793 5.133 4.340 -0.000 0.000 0.298 40 R C -0.778 175.542 176.300 0.034 0.000 0.961 40 R CA -0.656 55.485 56.100 0.069 0.000 0.881 40 R CB 2.794 33.186 30.300 0.152 0.000 1.159 40 R HN 0.168 nan 8.270 nan 0.000 0.450 41 V N 0.059 119.953 119.914 -0.032 0.000 3.242 41 V HA 0.771 4.891 4.120 -0.000 0.000 0.298 41 V C -0.447 175.561 176.094 -0.143 0.000 1.352 41 V CA -1.074 61.169 62.300 -0.095 0.000 1.052 41 V CB 2.555 34.342 31.823 -0.061 0.000 1.101 41 V HN 0.958 nan 8.190 nan 0.000 0.446 42 G N 0.635 109.326 108.800 -0.181 0.000 2.706 42 G HA2 0.655 4.615 3.960 -0.000 0.000 0.297 42 G HA3 0.655 4.615 3.960 -0.000 0.000 0.297 42 G C -2.402 172.407 174.900 -0.152 0.000 1.403 42 G CA -0.622 44.370 45.100 -0.179 0.000 0.954 42 G HN 0.598 nan 8.290 nan 0.000 0.500 43 L N 2.247 123.375 121.223 -0.157 0.000 2.324 43 L HA 0.728 5.068 4.340 -0.000 0.000 0.274 43 L C 0.585 177.380 176.870 -0.124 0.000 1.012 43 L CA -0.390 54.361 54.840 -0.149 0.000 0.859 43 L CB 1.141 43.066 42.059 -0.225 0.000 1.224 43 L HN 0.666 nan 8.230 nan 0.000 0.429 44 G N 3.288 112.070 108.800 -0.031 0.000 2.356 44 G HA2 0.418 4.378 3.960 -0.000 0.000 0.322 44 G HA3 0.418 4.378 3.960 -0.000 0.000 0.322 44 G C -1.467 173.519 174.900 0.142 0.000 1.125 44 G CA -0.384 44.754 45.100 0.063 0.000 0.885 44 G HN 0.459 nan 8.290 nan 0.000 0.467 45 F N 2.981 122.915 119.950 -0.027 0.000 2.366 45 F HA 0.618 5.145 4.527 -0.000 0.000 0.366 45 F C 0.443 176.242 175.800 -0.002 0.000 1.096 45 F CA -0.761 57.235 58.000 -0.007 0.000 1.060 45 F CB 1.208 40.207 39.000 -0.002 0.000 1.282 45 F HN 0.598 nan 8.300 nan 0.000 0.450 46 G N 4.660 113.257 108.800 -0.339 0.000 2.400 46 G HA2 0.554 4.514 3.960 -0.000 0.000 0.333 46 G HA3 0.554 4.514 3.960 -0.000 0.000 0.333 46 G C -1.581 173.105 174.900 -0.358 0.000 1.143 46 G CA -0.912 44.067 45.100 -0.201 0.000 0.914 46 G HN 0.588 nan 8.290 nan 0.000 0.480 47 K N 0.803 121.093 120.400 -0.183 0.000 2.604 47 K HA 0.641 4.961 4.320 -0.000 0.000 0.247 47 K C -0.665 175.956 176.600 0.035 0.000 0.956 47 K CA -0.490 55.734 56.287 -0.105 0.000 0.896 47 K CB 2.236 34.673 32.500 -0.105 0.000 1.131 47 K HN 0.593 nan 8.250 nan 0.000 0.440 48 A N 2.947 125.818 122.820 0.085 0.000 2.435 48 A HA 0.581 4.901 4.320 -0.000 0.000 0.304 48 A C -2.329 175.358 177.584 0.172 0.000 1.064 48 A CA -1.916 50.181 52.037 0.101 0.000 0.727 48 A CB 1.105 20.136 19.000 0.052 0.000 1.284 48 A HN 0.381 nan 8.150 nan 0.000 0.415 49 P HA -0.082 nan 4.420 nan 0.000 0.229 49 P C -0.137 177.193 177.300 0.049 0.000 1.147 49 P CA 1.719 64.937 63.100 0.197 0.000 0.766 49 P CB 0.284 32.048 31.700 0.107 0.000 0.775 50 E N -2.808 117.291 120.200 -0.170 0.000 2.381 50 E HA 0.128 4.478 4.350 -0.000 0.000 0.286 50 E C 0.743 177.083 176.600 -0.434 0.000 0.960 50 E CA -0.474 55.562 56.400 -0.606 0.000 0.793 50 E CB 0.376 29.855 29.700 -0.367 0.000 1.225 50 E HN -0.349 nan 8.360 nan 0.000 0.420 51 V N 4.718 124.278 119.914 -0.590 0.000 2.230 51 V HA -0.289 3.831 4.120 -0.000 0.000 0.256 51 V C -1.041 174.979 176.094 -0.123 0.000 1.064 51 V CA 2.719 64.884 62.300 -0.225 0.000 1.050 51 V CB -1.619 30.096 31.823 -0.181 0.000 0.666 51 V HN 0.683 nan 8.190 nan 0.000 0.457 52 P HA -0.159 nan 4.420 nan 0.000 0.213 52 P C 1.842 179.102 177.300 -0.066 0.000 1.176 52 P CA 1.456 64.506 63.100 -0.083 0.000 0.919 52 P CB -0.213 31.433 31.700 -0.090 0.000 0.791 53 L N -0.497 120.680 121.223 -0.077 0.000 1.997 53 L HA -0.298 4.042 4.340 -0.000 0.000 0.227 53 L C 2.525 179.381 176.870 -0.022 0.000 1.087 53 L CA 2.723 57.533 54.840 -0.051 0.000 0.797 53 L CB -2.070 39.960 42.059 -0.048 0.000 0.902 53 L HN -0.050 nan 8.230 nan 0.000 0.441 54 A N -0.635 122.179 122.820 -0.011 0.000 1.842 54 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 54 A C 2.348 179.944 177.584 0.018 0.000 1.206 54 A CA 2.566 54.615 52.037 0.019 0.000 0.630 54 A CB -1.309 17.707 19.000 0.027 0.000 0.839 54 A HN 0.231 nan 8.150 nan 0.000 0.447 55 V N 0.704 120.619 119.914 0.003 0.000 2.363 55 V HA -0.356 3.764 4.120 -0.000 0.000 0.254 55 V C 2.809 178.910 176.094 0.012 0.000 1.074 55 V CA 2.489 64.794 62.300 0.009 0.000 1.069 55 V CB -0.925 30.897 31.823 -0.001 0.000 0.659 55 V HN 0.743 nan 8.190 nan 0.000 0.455 56 Q N 0.627 120.424 119.800 -0.005 0.000 2.016 56 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 56 Q C 2.384 178.380 176.000 -0.006 0.000 0.978 56 Q CA 2.188 57.979 55.803 -0.020 0.000 0.833 56 Q CB -0.223 28.485 28.738 -0.050 0.000 0.895 56 Q HN 0.658 nan 8.270 nan 0.000 0.427 57 K N -0.259 120.147 120.400 0.009 0.000 2.026 57 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 57 K C 2.083 178.771 176.600 0.147 0.000 1.048 57 K CA 1.209 57.521 56.287 0.042 0.000 0.929 57 K CB -0.189 32.385 32.500 0.123 0.000 0.713 57 K HN 0.242 nan 8.250 nan 0.000 0.439 58 A N 0.826 123.751 122.820 0.176 0.000 1.873 58 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 58 A C 2.360 180.043 177.584 0.165 0.000 1.193 58 A CA 2.233 54.394 52.037 0.207 0.000 0.629 58 A CB -1.533 17.511 19.000 0.074 0.000 0.826 58 A HN 0.545 nan 8.150 nan 0.000 0.447 59 G N -1.576 107.278 108.800 0.090 0.000 2.491 59 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 59 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 59 G C 1.502 176.444 174.900 0.069 0.000 1.180 59 G CA 1.476 46.610 45.100 0.056 0.000 0.774 59 G HN 0.556 nan 8.290 nan 0.000 0.562 60 Y N 1.152 121.391 120.300 -0.103 0.000 2.029 60 Y HA -0.329 4.221 4.550 -0.000 0.000 0.269 60 Y C 2.652 178.447 175.900 -0.174 0.000 1.201 60 Y CA 1.855 59.843 58.100 -0.187 0.000 1.115 60 Y CB -1.001 37.255 38.460 -0.340 0.000 0.945 60 Y HN 0.324 nan 8.280 nan 0.000 0.497 61 Y N -0.405 119.834 120.300 -0.101 0.000 2.207 61 Y HA -0.186 4.364 4.550 -0.000 0.000 0.287 61 Y C 2.749 178.544 175.900 -0.176 0.000 1.156 61 Y CA 1.362 59.337 58.100 -0.208 0.000 1.182 61 Y CB -1.326 37.089 38.460 -0.075 0.000 0.979 61 Y HN 0.246 nan 8.280 nan 0.000 0.521 62 A N 0.476 123.310 122.820 0.025 0.000 1.883 62 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 62 A C 2.330 179.818 177.584 -0.159 0.000 1.186 62 A CA 1.821 53.816 52.037 -0.069 0.000 0.624 62 A CB -0.583 18.374 19.000 -0.072 0.000 0.822 62 A HN 0.426 nan 8.150 nan 0.000 0.444 63 R N -1.220 119.178 120.500 -0.169 0.000 2.082 63 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 63 R C 2.376 178.579 176.300 -0.162 0.000 1.136 63 R CA 1.630 57.608 56.100 -0.203 0.000 0.935 63 R CB -0.407 29.853 30.300 -0.067 0.000 0.842 63 R HN 0.381 nan 8.270 nan 0.000 0.430 64 R N 1.131 121.515 120.500 -0.193 0.000 2.204 64 R HA -0.156 4.184 4.340 -0.000 0.000 0.253 64 R C -0.002 176.235 176.300 -0.106 0.000 1.172 64 R CA 1.429 57.424 56.100 -0.176 0.000 0.994 64 R CB -0.309 29.843 30.300 -0.247 0.000 0.874 64 R HN 0.139 nan 8.270 nan 0.000 0.462 65 N N -0.482 118.152 118.700 -0.110 0.000 2.540 65 N HA 0.286 5.026 4.740 -0.000 0.000 0.275 65 N C -1.280 174.155 175.510 -0.124 0.000 1.053 65 N CA -0.370 52.620 53.050 -0.100 0.000 0.876 65 N CB 0.761 39.188 38.487 -0.099 0.000 1.284 65 N HN -0.070 nan 8.380 nan 0.000 0.518 66 M N 1.533 121.072 119.600 -0.102 0.000 2.755 66 M HA 0.632 5.112 4.480 -0.000 0.000 0.298 66 M C -1.157 175.105 176.300 -0.064 0.000 1.251 66 M CA -1.286 53.950 55.300 -0.106 0.000 0.817 66 M CB 2.283 34.819 32.600 -0.108 0.000 1.760 66 M HN 0.188 nan 8.290 nan 0.000 0.473 67 V N 1.081 120.965 119.914 -0.050 0.000 2.969 67 V HA 0.445 4.565 4.120 -0.000 0.000 0.304 67 V C -1.825 174.266 176.094 -0.004 0.000 1.192 67 V CA -0.559 61.725 62.300 -0.027 0.000 0.962 67 V CB 2.461 34.260 31.823 -0.041 0.000 1.045 67 V HN 0.887 nan 8.190 nan 0.000 0.428 68 E N 5.158 125.361 120.200 0.006 0.000 1.941 68 E HA 0.466 4.816 4.350 -0.000 0.000 0.275 68 E C -0.816 175.794 176.600 0.016 0.000 1.113 68 E CA -0.358 56.052 56.400 0.016 0.000 0.878 68 E CB 1.246 30.957 29.700 0.018 0.000 1.070 68 E HN 0.412 nan 8.360 nan 0.000 0.399 69 V N 6.163 126.087 119.914 0.016 0.000 2.372 69 V HA 0.157 4.277 4.120 -0.000 0.000 0.261 69 V C -1.710 174.398 176.094 0.024 0.000 1.055 69 V CA -1.677 60.633 62.300 0.018 0.000 0.930 69 V CB 1.005 32.835 31.823 0.012 0.000 1.031 69 V HN 0.688 nan 8.190 nan 0.000 0.479 70 P HA 0.033 nan 4.420 nan 0.000 0.311 70 P C 0.253 177.573 177.300 0.033 0.000 1.543 70 P CA 0.066 63.186 63.100 0.032 0.000 0.766 70 P CB -0.323 31.402 31.700 0.042 0.000 1.711 71 L N 0.502 121.741 121.223 0.027 0.000 2.747 71 L HA -0.148 4.192 4.340 -0.000 0.000 0.286 71 L C 1.096 177.980 176.870 0.024 0.000 1.216 71 L CA 0.598 55.453 54.840 0.025 0.000 0.930 71 L CB -0.018 42.053 42.059 0.020 0.000 1.216 71 L HN 0.094 nan 8.230 nan 0.000 0.486 72 Q N 6.300 126.116 119.800 0.027 0.000 3.006 72 Q HA 0.101 4.441 4.340 -0.000 0.000 0.260 72 Q C -0.129 175.882 176.000 0.019 0.000 1.356 72 Q CA -0.133 55.684 55.803 0.024 0.000 1.070 72 Q CB 0.015 28.771 28.738 0.029 0.000 1.507 72 Q HN 0.776 nan 8.270 nan 0.000 0.568 73 N N -0.716 117.994 118.700 0.016 0.000 2.568 73 N HA -0.226 4.514 4.740 -0.000 0.000 0.285 73 N C 0.524 176.042 175.510 0.013 0.000 1.602 73 N CA 0.833 53.891 53.050 0.014 0.000 1.043 73 N CB -0.907 37.587 38.487 0.012 0.000 0.920 73 N HN 0.664 nan 8.380 nan 0.000 0.467 74 G N 1.175 109.983 108.800 0.013 0.000 2.302 74 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.292 74 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.292 74 G C 0.399 175.306 174.900 0.012 0.000 1.005 74 G CA 1.984 47.091 45.100 0.012 0.000 0.708 74 G HN 1.442 nan 8.290 nan 0.000 0.527 75 T N -1.710 112.852 114.554 0.013 0.000 2.792 75 T HA 0.576 4.926 4.350 -0.000 0.000 0.303 75 T C -0.122 174.588 174.700 0.017 0.000 1.310 75 T CA -0.557 61.550 62.100 0.012 0.000 1.007 75 T CB 1.428 70.303 68.868 0.011 0.000 1.335 75 T HN 0.332 nan 8.240 nan 0.000 0.504 76 I N 3.519 124.097 120.570 0.014 0.000 2.823 76 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 76 I C -1.008 175.135 176.117 0.043 0.000 1.091 76 I CA -2.374 58.939 61.300 0.021 0.000 1.365 76 I CB 2.058 40.055 38.000 -0.005 0.000 1.427 76 I HN 0.602 nan 8.210 nan 0.000 0.583 77 P HA -0.098 nan 4.420 nan 0.000 0.211 77 P C -0.368 177.036 177.300 0.173 0.000 1.191 77 P CA 1.502 64.678 63.100 0.126 0.000 0.909 77 P CB 0.099 31.898 31.700 0.165 0.000 0.770 78 H N -1.144 117.929 119.070 0.005 0.000 2.855 78 H HA 0.549 5.105 4.556 -0.000 0.000 0.363 78 H C -0.808 174.524 175.328 0.006 0.000 1.185 78 H CA -1.139 54.912 56.048 0.006 0.000 1.174 78 H CB 0.668 30.433 29.762 0.006 0.000 1.857 78 H HN -0.081 nan 8.280 nan 0.000 0.565 79 E N 1.877 121.979 120.200 -0.163 0.000 2.266 79 E HA 0.493 4.843 4.350 -0.000 0.000 0.277 79 E C 0.271 176.699 176.600 -0.287 0.000 1.018 79 E CA -0.793 55.475 56.400 -0.219 0.000 0.840 79 E CB 1.331 30.984 29.700 -0.078 0.000 1.082 79 E HN 0.683 nan 8.360 nan 0.000 0.395 80 I N -2.385 118.035 120.570 -0.250 0.000 3.002 80 I HA 0.631 4.801 4.170 -0.000 0.000 0.310 80 I C -0.771 175.303 176.117 -0.072 0.000 1.087 80 I CA -1.255 59.953 61.300 -0.154 0.000 1.017 80 I CB 2.340 40.247 38.000 -0.155 0.000 1.226 80 I HN 0.363 nan 8.210 nan 0.000 0.443 81 E N 3.086 123.268 120.200 -0.031 0.000 2.675 81 E HA 0.419 4.769 4.350 -0.000 0.000 0.236 81 E C -1.192 175.411 176.600 0.006 0.000 1.059 81 E CA -0.464 55.929 56.400 -0.011 0.000 0.775 81 E CB 2.232 31.929 29.700 -0.005 0.000 1.356 81 E HN 0.391 nan 8.360 nan 0.000 0.403 82 V N 2.109 122.031 119.914 0.013 0.000 2.904 82 V HA 0.219 4.339 4.120 -0.000 0.000 0.305 82 V C 0.086 176.210 176.094 0.050 0.000 1.067 82 V CA -0.213 62.110 62.300 0.037 0.000 1.044 82 V CB 1.565 33.416 31.823 0.048 0.000 1.050 82 V HN 0.594 nan 8.190 nan 0.000 0.475 83 E N 3.126 123.365 120.200 0.065 0.000 2.914 83 E HA 0.228 4.578 4.350 -0.000 0.000 0.246 83 E C -1.357 175.290 176.600 0.078 0.000 1.146 83 E CA -0.311 56.122 56.400 0.056 0.000 0.803 83 E CB 1.340 31.047 29.700 0.013 0.000 1.409 83 E HN 0.501 nan 8.360 nan 0.000 0.392 84 F N 2.294 122.237 119.950 -0.012 0.000 2.438 84 F HA 0.458 4.985 4.527 -0.000 0.000 0.356 84 F C 1.267 177.036 175.800 -0.052 0.000 1.099 84 F CA 1.158 59.143 58.000 -0.025 0.000 1.185 84 F CB 0.500 39.498 39.000 -0.003 0.000 1.115 84 F HN 0.621 nan 8.300 nan 0.000 0.526 85 G N 4.363 112.684 108.800 -0.799 0.000 2.596 85 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.304 85 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.304 85 G C 0.719 175.470 174.900 -0.247 0.000 1.189 85 G CA 0.557 45.313 45.100 -0.573 0.000 0.986 85 G HN 1.558 nan 8.290 nan 0.000 0.548 86 A N -0.703 122.025 122.820 -0.153 0.000 2.229 86 A HA 0.684 5.004 4.320 -0.000 0.000 0.211 86 A C 1.397 178.960 177.584 -0.036 0.000 1.193 86 A CA 1.547 53.534 52.037 -0.083 0.000 0.879 86 A CB 0.149 19.106 19.000 -0.071 0.000 0.911 86 A HN 1.345 nan 8.150 nan 0.000 0.492 87 S N 0.914 116.609 115.700 -0.007 0.000 2.531 87 S HA 0.385 4.855 4.470 -0.000 0.000 0.279 87 S C -0.109 174.518 174.600 0.046 0.000 1.305 87 S CA -0.149 58.071 58.200 0.033 0.000 1.058 87 S CB 0.788 64.032 63.200 0.073 0.000 0.899 87 S HN 0.483 nan 8.310 nan 0.000 0.493 88 K N 2.865 123.285 120.400 0.033 0.000 2.427 88 K HA 0.654 4.974 4.320 -0.000 0.000 0.252 88 K C -1.558 175.059 176.600 0.027 0.000 0.931 88 K CA -0.653 55.653 56.287 0.031 0.000 0.793 88 K CB 1.282 33.790 32.500 0.014 0.000 1.211 88 K HN 0.678 nan 8.250 nan 0.000 0.426 89 I N 4.678 125.265 120.570 0.027 0.000 2.534 89 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 89 I C -1.275 174.844 176.117 0.004 0.000 1.077 89 I CA -0.945 60.365 61.300 0.016 0.000 1.051 89 I CB 1.821 39.832 38.000 0.019 0.000 1.234 89 I HN 0.499 nan 8.210 nan 0.000 0.425 90 V N 6.919 126.832 119.914 -0.003 0.000 2.398 90 V HA 0.597 4.717 4.120 -0.000 0.000 0.286 90 V C -1.073 175.008 176.094 -0.021 0.000 1.026 90 V CA -0.525 61.767 62.300 -0.014 0.000 0.868 90 V CB 1.488 33.304 31.823 -0.011 0.000 0.982 90 V HN 0.526 nan 8.190 nan 0.000 0.443 91 L N 4.545 125.744 121.223 -0.039 0.000 2.317 91 L HA 0.668 5.008 4.340 -0.000 0.000 0.281 91 L C -0.048 176.793 176.870 -0.049 0.000 1.024 91 L CA -0.322 54.493 54.840 -0.042 0.000 0.810 91 L CB 1.308 43.333 42.059 -0.057 0.000 1.240 91 L HN 0.884 nan 8.230 nan 0.000 0.427 92 K N 4.807 125.187 120.400 -0.032 0.000 2.604 92 K HA 0.422 4.742 4.320 -0.000 0.000 0.247 92 K C -2.522 174.069 176.600 -0.016 0.000 0.956 92 K CA -1.558 54.713 56.287 -0.026 0.000 0.896 92 K CB 1.982 34.474 32.500 -0.014 0.000 1.131 92 K HN 0.281 nan 8.250 nan 0.000 0.440 93 P HA -0.069 nan 4.420 nan 0.000 0.263 93 P C -1.067 176.234 177.300 0.003 0.000 1.175 93 P CA 0.125 63.224 63.100 -0.001 0.000 0.761 93 P CB 1.036 32.743 31.700 0.011 0.000 0.794 94 A N 2.859 125.681 122.820 0.004 0.000 2.384 94 A HA 0.714 5.033 4.320 -0.000 0.000 0.312 94 A C 0.224 177.813 177.584 0.007 0.000 1.113 94 A CA -0.494 51.547 52.037 0.005 0.000 0.779 94 A CB 1.350 20.352 19.000 0.004 0.000 1.307 94 A HN 0.607 nan 8.150 nan 0.000 0.436 95 A N 1.108 123.932 122.820 0.007 0.000 2.275 95 A HA 0.578 4.898 4.320 -0.000 0.000 0.276 95 A C -2.359 175.229 177.584 0.007 0.000 1.232 95 A CA -0.897 51.145 52.037 0.008 0.000 0.814 95 A CB -1.027 17.977 19.000 0.007 0.000 1.145 95 A HN 0.561 nan 8.150 nan 0.000 0.508 96 P HA 0.306 nan 4.420 nan 0.000 0.267 96 P C 0.421 177.724 177.300 0.006 0.000 1.209 96 P CA 1.666 64.770 63.100 0.007 0.000 0.763 96 P CB 0.420 32.124 31.700 0.006 0.000 0.816 97 G N 2.662 111.466 108.800 0.006 0.000 2.372 97 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.297 97 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.297 97 G C 0.910 175.813 174.900 0.005 0.000 1.005 97 G CA 0.529 45.633 45.100 0.006 0.000 1.173 97 G HN 0.499 nan 8.290 nan 0.000 0.511 98 T N -0.680 113.877 114.554 0.005 0.000 3.039 98 T HA 0.488 4.837 4.350 -0.000 0.000 0.250 98 T C 1.472 176.175 174.700 0.005 0.000 1.052 98 T CA 1.979 64.082 62.100 0.005 0.000 1.125 98 T CB -0.214 68.657 68.868 0.005 0.000 0.908 98 T HN 2.314 nan 8.240 nan 0.000 0.473 99 G N 0.402 109.205 108.800 0.005 0.000 2.712 99 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.686 99 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.686 99 G C -0.638 174.264 174.900 0.005 0.000 1.181 99 G CA -0.685 44.418 45.100 0.005 0.000 0.762 99 G HN 0.256 nan 8.290 nan 0.000 0.641 100 V N 3.649 123.566 119.914 0.005 0.000 2.377 100 V HA 0.257 4.377 4.120 -0.000 0.000 0.254 100 V C 1.337 177.433 176.094 0.004 0.000 1.060 100 V CA -0.033 62.270 62.300 0.004 0.000 1.068 100 V CB 0.197 32.023 31.823 0.005 0.000 1.113 100 V HN 0.836 nan 8.190 nan 0.000 0.484 101 I N 3.107 123.679 120.570 0.004 0.000 2.282 101 I HA 0.855 5.025 4.170 -0.000 0.000 0.290 101 I C 0.056 176.175 176.117 0.003 0.000 1.090 101 I CA 0.049 61.351 61.300 0.004 0.000 1.231 101 I CB 0.203 38.205 38.000 0.004 0.000 1.434 101 I HN 0.490 nan 8.210 nan 0.000 0.487 102 A N 4.169 126.992 122.820 0.005 0.000 2.529 102 A HA 0.892 5.212 4.320 -0.000 0.000 0.296 102 A C 0.051 177.639 177.584 0.008 0.000 1.205 102 A CA -0.244 51.796 52.037 0.005 0.000 0.671 102 A CB 0.713 19.715 19.000 0.004 0.000 1.301 102 A HN 0.758 nan 8.150 nan 0.000 0.450 103 G N -1.570 107.235 108.800 0.009 0.000 2.653 103 G HA2 0.539 4.499 3.960 -0.000 0.000 0.265 103 G HA3 0.539 4.499 3.960 -0.000 0.000 0.265 103 G C 0.887 175.795 174.900 0.014 0.000 1.237 103 G CA 0.282 45.390 45.100 0.012 0.000 0.946 103 G HN 1.766 nan 8.290 nan 0.000 0.522 104 A N -1.012 121.818 122.820 0.017 0.000 2.261 104 A HA 0.371 4.691 4.320 -0.000 0.000 0.208 104 A C 1.488 179.085 177.584 0.021 0.000 1.223 104 A CA 0.817 52.865 52.037 0.019 0.000 0.833 104 A CB -0.090 18.922 19.000 0.021 0.000 0.830 104 A HN 0.423 nan 8.150 nan 0.000 0.483 105 V N -0.258 119.668 119.914 0.020 0.000 3.161 105 V HA 0.057 4.176 4.120 -0.000 0.000 0.221 105 V C -0.948 175.153 176.094 0.013 0.000 1.296 105 V CA 0.852 63.165 62.300 0.021 0.000 1.306 105 V CB 0.017 31.858 31.823 0.028 0.000 1.171 105 V HN 0.264 nan 8.190 nan 0.000 0.513 106 P HA -0.248 nan 4.420 nan 0.000 0.216 106 P C 1.541 178.842 177.300 0.001 0.000 1.150 106 P CA 1.856 64.958 63.100 0.004 0.000 0.843 106 P CB -0.120 31.583 31.700 0.005 0.000 0.787 107 R N 0.850 121.353 120.500 0.005 0.000 2.061 107 R HA -0.053 4.286 4.340 -0.000 0.000 0.230 107 R C 2.364 178.667 176.300 0.005 0.000 1.140 107 R CA 1.804 57.907 56.100 0.005 0.000 0.940 107 R CB -1.499 28.805 30.300 0.007 0.000 0.839 107 R HN -0.024 nan 8.270 nan 0.000 0.429 108 A N 0.926 123.751 122.820 0.008 0.000 2.104 108 A HA -0.169 4.151 4.320 -0.000 0.000 0.223 108 A C 2.109 179.694 177.584 0.001 0.000 1.164 108 A CA 1.785 53.827 52.037 0.008 0.000 0.659 108 A CB -0.498 18.510 19.000 0.013 0.000 0.808 108 A HN 0.515 nan 8.150 nan 0.000 0.465 109 I N -1.636 118.931 120.570 -0.005 0.000 2.681 109 I HA -0.048 4.122 4.170 -0.000 0.000 0.247 109 I C 2.216 178.325 176.117 -0.012 0.000 1.091 109 I CA 0.360 61.651 61.300 -0.016 0.000 1.442 109 I CB -0.238 37.746 38.000 -0.026 0.000 1.219 109 I HN 0.222 nan 8.210 nan 0.000 0.451 110 L N 0.848 122.067 121.223 -0.008 0.000 2.129 110 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 110 L C 2.422 179.293 176.870 0.002 0.000 1.087 110 L CA 1.609 56.447 54.840 -0.004 0.000 0.757 110 L CB -0.446 41.611 42.059 -0.003 0.000 0.896 110 L HN 0.349 nan 8.230 nan 0.000 0.434 111 E N -0.047 120.155 120.200 0.005 0.000 2.016 111 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 111 E C 2.075 178.683 176.600 0.014 0.000 0.985 111 E CA 0.804 57.210 56.400 0.010 0.000 0.802 111 E CB -0.107 29.599 29.700 0.011 0.000 0.762 111 E HN 0.438 nan 8.360 nan 0.000 0.448 112 L N 0.886 122.117 121.223 0.013 0.000 2.642 112 L HA -0.083 4.257 4.340 -0.000 0.000 0.236 112 L C 2.205 179.087 176.870 0.020 0.000 1.169 112 L CA 0.221 55.074 54.840 0.020 0.000 0.851 112 L CB -0.707 41.359 42.059 0.012 0.000 0.968 112 L HN 0.141 nan 8.230 nan 0.000 0.453 113 A N 0.249 123.076 122.820 0.012 0.000 1.874 113 A HA 0.236 4.556 4.320 -0.000 0.000 0.214 113 A C 1.863 179.460 177.584 0.022 0.000 1.189 113 A CA 1.406 53.450 52.037 0.011 0.000 0.615 113 A CB -0.233 18.769 19.000 0.003 0.000 0.830 113 A HN 0.475 nan 8.150 nan 0.000 0.443 114 G N -2.237 106.575 108.800 0.020 0.000 2.173 114 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.142 114 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.142 114 G C 0.036 174.945 174.900 0.016 0.000 1.019 114 G CA -0.089 45.024 45.100 0.022 0.000 0.699 114 G HN 0.801 nan 8.290 nan 0.000 0.495 115 V N 0.239 120.160 119.914 0.013 0.000 3.083 115 V HA 0.720 4.839 4.120 -0.000 0.000 0.306 115 V C 1.320 177.420 176.094 0.010 0.000 1.077 115 V CA 0.702 63.008 62.300 0.010 0.000 1.073 115 V CB 1.347 33.174 31.823 0.007 0.000 1.081 115 V HN 0.227 nan 8.190 nan 0.000 0.474 116 T N -0.355 114.204 114.554 0.009 0.000 3.182 116 T HA 0.168 4.518 4.350 -0.000 0.000 0.244 116 T C -0.113 174.591 174.700 0.007 0.000 0.981 116 T CA 0.196 62.301 62.100 0.008 0.000 1.182 116 T CB 0.306 69.179 68.868 0.009 0.000 1.043 116 T HN 0.797 nan 8.240 nan 0.000 0.424 117 D N 0.642 121.045 120.400 0.006 0.000 2.457 117 D HA 0.689 5.329 4.640 -0.000 0.000 0.240 117 D C -1.104 175.198 176.300 0.003 0.000 1.041 117 D CA -0.379 53.624 54.000 0.005 0.000 0.861 117 D CB 2.931 43.734 40.800 0.006 0.000 1.394 117 D HN 0.175 nan 8.370 nan 0.000 0.473 118 I N 0.164 120.735 120.570 0.002 0.000 2.714 118 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 118 I C -2.197 173.919 176.117 -0.002 0.000 1.663 118 I CA -0.339 60.960 61.300 -0.001 0.000 1.011 118 I CB 1.523 39.521 38.000 -0.003 0.000 1.462 118 I HN 0.353 nan 8.210 nan 0.000 0.476 119 L N 6.263 127.483 121.223 -0.004 0.000 2.282 119 L HA 0.822 5.162 4.340 -0.000 0.000 0.288 119 L C -0.094 176.772 176.870 -0.007 0.000 1.033 119 L CA -0.377 54.461 54.840 -0.004 0.000 0.807 119 L CB 1.642 43.699 42.059 -0.003 0.000 1.209 119 L HN 0.768 nan 8.230 nan 0.000 0.423 120 T N -0.126 114.426 114.554 -0.004 0.000 2.896 120 T HA 0.722 5.072 4.350 -0.000 0.000 0.297 120 T C -0.888 173.811 174.700 -0.001 0.000 1.108 120 T CA -0.914 61.183 62.100 -0.005 0.000 1.004 120 T CB 2.578 71.444 68.868 -0.004 0.000 1.159 120 T HN 0.352 nan 8.240 nan 0.000 0.499 121 K N 1.179 121.579 120.400 -0.001 0.000 2.581 121 K HA 0.425 4.745 4.320 -0.000 0.000 0.249 121 K C -1.096 175.507 176.600 0.006 0.000 0.966 121 K CA -0.325 55.963 56.287 0.002 0.000 0.811 121 K CB 1.803 34.303 32.500 0.001 0.000 1.223 121 K HN 0.782 nan 8.250 nan 0.000 0.438 122 E N 3.844 124.049 120.200 0.008 0.000 2.283 122 E HA 0.419 4.769 4.350 -0.000 0.000 0.278 122 E C -0.433 176.172 176.600 0.010 0.000 1.027 122 E CA -0.445 55.963 56.400 0.012 0.000 0.843 122 E CB 1.038 30.747 29.700 0.015 0.000 1.062 122 E HN 0.380 nan 8.360 nan 0.000 0.401 123 L N 1.252 122.481 121.223 0.010 0.000 2.303 123 L HA 0.603 4.943 4.340 -0.000 0.000 0.256 123 L C 0.752 177.626 176.870 0.006 0.000 1.034 123 L CA -0.760 54.084 54.840 0.006 0.000 0.832 123 L CB 1.760 43.821 42.059 0.004 0.000 1.403 123 L HN 0.842 nan 8.230 nan 0.000 0.419 124 G N 0.681 109.482 108.800 0.001 0.000 2.564 124 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.273 124 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.273 124 G C 0.012 174.911 174.900 -0.001 0.000 1.242 124 G CA 0.094 45.192 45.100 -0.004 0.000 0.951 124 G HN 0.758 nan 8.290 nan 0.000 0.564 125 S N -0.064 115.633 115.700 -0.004 0.000 2.546 125 S HA 0.291 4.761 4.470 -0.000 0.000 0.290 125 S C 1.330 175.937 174.600 0.011 0.000 1.290 125 S CA 0.608 58.807 58.200 -0.001 0.000 1.069 125 S CB 0.192 63.386 63.200 -0.009 0.000 0.846 125 S HN 0.585 nan 8.310 nan 0.000 0.495 126 R N 3.086 123.593 120.500 0.012 0.000 2.702 126 R HA 0.155 4.495 4.340 -0.000 0.000 0.314 126 R C 0.082 176.396 176.300 0.023 0.000 1.152 126 R CA -0.346 55.766 56.100 0.019 0.000 1.097 126 R CB -0.116 30.193 30.300 0.015 0.000 1.343 126 R HN 0.551 nan 8.270 nan 0.000 0.575 127 N N 1.943 120.657 118.700 0.024 0.000 2.468 127 N HA 0.004 4.744 4.740 -0.000 0.000 0.265 127 N C -1.904 173.630 175.510 0.041 0.000 1.199 127 N CA -1.487 51.579 53.050 0.027 0.000 0.928 127 N CB 1.442 39.940 38.487 0.018 0.000 1.059 127 N HN -0.085 nan 8.380 nan 0.000 0.467 128 P HA -0.143 nan 4.420 nan 0.000 0.208 128 P C 1.645 178.985 177.300 0.067 0.000 1.189 128 P CA 1.237 64.371 63.100 0.057 0.000 0.931 128 P CB 0.212 31.951 31.700 0.066 0.000 0.783 129 I N -0.997 119.616 120.570 0.072 0.000 2.151 129 I HA -0.429 3.740 4.170 -0.000 0.000 0.236 129 I C 2.075 178.240 176.117 0.080 0.000 1.000 129 I CA 2.108 63.447 61.300 0.066 0.000 1.285 129 I CB -1.096 36.889 38.000 -0.026 0.000 0.994 129 I HN -0.004 nan 8.210 nan 0.000 0.396 130 N N 0.770 119.502 118.700 0.054 0.000 2.021 130 N HA -0.206 4.534 4.740 -0.000 0.000 0.198 130 N C 1.716 177.315 175.510 0.149 0.000 1.041 130 N CA 1.570 54.705 53.050 0.140 0.000 0.862 130 N CB -0.453 38.113 38.487 0.132 0.000 1.048 130 N HN 0.255 nan 8.380 nan 0.000 0.427 131 I N 0.993 121.623 120.570 0.100 0.000 2.236 131 I HA -0.279 3.890 4.170 -0.000 0.000 0.249 131 I C 2.177 178.328 176.117 0.057 0.000 1.102 131 I CA 1.108 62.454 61.300 0.077 0.000 1.365 131 I CB -1.713 36.318 38.000 0.052 0.000 1.051 131 I HN 0.096 nan 8.210 nan 0.000 0.420 132 A N 0.697 123.552 122.820 0.059 0.000 1.837 132 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 132 A C 2.265 179.832 177.584 -0.028 0.000 1.210 132 A CA 1.831 53.881 52.037 0.021 0.000 0.632 132 A CB -1.412 17.615 19.000 0.044 0.000 0.843 132 A HN 0.338 nan 8.150 nan 0.000 0.448 133 Y N -0.104 120.022 120.300 -0.290 0.000 2.102 133 Y HA -0.233 4.317 4.550 -0.000 0.000 0.280 133 Y C 3.018 178.687 175.900 -0.385 0.000 1.178 133 Y CA 1.357 59.148 58.100 -0.515 0.000 1.146 133 Y CB -0.922 36.820 38.460 -1.196 0.000 0.968 133 Y HN 0.357 nan 8.280 nan 0.000 0.504 134 A N -0.873 121.924 122.820 -0.038 0.000 1.997 134 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 134 A C 2.294 179.896 177.584 0.031 0.000 1.172 134 A CA 2.490 54.583 52.037 0.094 0.000 0.645 134 A CB -1.177 17.920 19.000 0.161 0.000 0.813 134 A HN 0.485 nan 8.150 nan 0.000 0.454 135 T N -0.489 114.062 114.554 -0.006 0.000 2.770 135 T HA -0.052 4.297 4.350 -0.000 0.000 0.258 135 T C 2.023 176.696 174.700 -0.044 0.000 1.039 135 T CA 1.402 63.490 62.100 -0.020 0.000 1.143 135 T CB -0.225 68.630 68.868 -0.022 0.000 0.866 135 T HN 0.298 nan 8.240 nan 0.000 0.428 136 M N 1.585 121.133 119.600 -0.086 0.000 2.115 136 M HA -0.072 4.408 4.480 -0.000 0.000 0.258 136 M C 2.144 178.402 176.300 -0.071 0.000 1.071 136 M CA 1.507 56.744 55.300 -0.106 0.000 1.100 136 M CB -1.332 31.153 32.600 -0.192 0.000 1.292 136 M HN 0.162 nan 8.290 nan 0.000 0.415 137 E N -0.117 120.043 120.200 -0.067 0.000 2.396 137 E HA -0.075 4.275 4.350 -0.000 0.000 0.200 137 E C 1.850 178.455 176.600 0.007 0.000 1.023 137 E CA 0.955 57.346 56.400 -0.016 0.000 0.857 137 E CB -0.029 29.684 29.700 0.022 0.000 0.775 137 E HN 0.486 nan 8.360 nan 0.000 0.525 138 A N 0.697 123.515 122.820 -0.004 0.000 1.843 138 A HA -0.079 4.241 4.320 -0.000 0.000 0.213 138 A C 2.276 179.855 177.584 -0.009 0.000 1.202 138 A CA 0.569 52.604 52.037 -0.002 0.000 0.607 138 A CB -0.657 18.337 19.000 -0.010 0.000 0.847 138 A HN 0.169 nan 8.150 nan 0.000 0.445 139 L N -0.801 120.412 121.223 -0.017 0.000 1.971 139 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 139 L C 2.658 179.531 176.870 0.005 0.000 1.072 139 L CA 1.917 56.751 54.840 -0.010 0.000 0.758 139 L CB -0.538 41.509 42.059 -0.019 0.000 0.889 139 L HN 0.370 nan 8.230 nan 0.000 0.433 140 R N 0.013 120.511 120.500 -0.003 0.000 2.417 140 R HA -0.161 4.179 4.340 -0.000 0.000 0.220 140 R C 1.356 177.670 176.300 0.024 0.000 1.128 140 R CA 0.874 56.978 56.100 0.005 0.000 1.048 140 R CB 0.048 30.344 30.300 -0.007 0.000 0.835 140 R HN 0.547 nan 8.270 nan 0.000 0.483 141 Q N -0.380 119.441 119.800 0.035 0.000 2.171 141 Q HA 0.174 4.514 4.340 -0.000 0.000 0.218 141 Q C -0.419 175.644 176.000 0.105 0.000 0.822 141 Q CA -0.181 55.656 55.803 0.057 0.000 0.987 141 Q CB 0.900 29.668 28.738 0.051 0.000 1.144 141 Q HN 0.266 nan 8.270 nan 0.000 0.494 142 L N 1.905 123.191 121.223 0.104 0.000 2.397 142 L HA 0.289 4.629 4.340 -0.000 0.000 0.271 142 L C 0.352 177.328 176.870 0.176 0.000 1.148 142 L CA -0.050 54.916 54.840 0.210 0.000 0.825 142 L CB 0.331 42.461 42.059 0.119 0.000 1.117 142 L HN -0.062 nan 8.230 nan 0.000 0.456 143 R N 0.866 121.482 120.500 0.193 0.000 2.888 143 R HA 0.621 4.961 4.340 -0.000 0.000 0.266 143 R C -0.599 175.672 176.300 -0.047 0.000 1.020 143 R CA -0.720 55.380 56.100 0.000 0.000 0.963 143 R CB 2.097 32.341 30.300 -0.093 0.000 1.197 143 R HN 0.696 nan 8.270 nan 0.000 0.481 144 T N -1.911 112.615 114.554 -0.047 0.000 2.863 144 T HA 0.265 4.615 4.350 -0.000 0.000 0.285 144 T C 0.988 175.653 174.700 -0.058 0.000 1.009 144 T CA -0.884 61.194 62.100 -0.037 0.000 0.989 144 T CB 2.212 71.076 68.868 -0.005 0.000 1.004 144 T HN 0.256 nan 8.240 nan 0.000 0.455 145 K N 1.691 122.059 120.400 -0.054 0.000 2.097 145 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 145 K C 2.124 178.703 176.600 -0.036 0.000 1.052 145 K CA 2.182 58.440 56.287 -0.049 0.000 0.932 145 K CB -1.284 31.199 32.500 -0.028 0.000 0.716 145 K HN 0.877 nan 8.250 nan 0.000 0.455 146 A N 2.386 125.192 122.820 -0.024 0.000 2.021 146 A HA -0.259 4.061 4.320 -0.000 0.000 0.206 146 A C 1.728 179.301 177.584 -0.019 0.000 1.210 146 A CA 2.887 54.914 52.037 -0.016 0.000 0.733 146 A CB -1.354 17.641 19.000 -0.009 0.000 0.839 146 A HN 0.588 nan 8.150 nan 0.000 0.495 147 D N -0.322 120.068 120.400 -0.017 0.000 2.271 147 D HA -0.126 4.514 4.640 -0.000 0.000 0.207 147 D C 1.619 177.905 176.300 -0.023 0.000 0.983 147 D CA 1.481 55.472 54.000 -0.015 0.000 0.878 147 D CB -1.047 39.747 40.800 -0.010 0.000 0.920 147 D HN 0.160 nan 8.370 nan 0.000 0.479 148 V N 0.777 120.668 119.914 -0.038 0.000 2.295 148 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 148 V C 2.419 178.493 176.094 -0.033 0.000 1.049 148 V CA 2.046 64.317 62.300 -0.048 0.000 1.024 148 V CB -0.379 31.397 31.823 -0.079 0.000 0.648 148 V HN 0.135 nan 8.190 nan 0.000 0.447 149 E N -0.226 119.956 120.200 -0.029 0.000 2.268 149 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 149 E C 2.203 178.794 176.600 -0.015 0.000 0.995 149 E CA 0.569 56.957 56.400 -0.021 0.000 0.836 149 E CB -0.469 29.219 29.700 -0.019 0.000 0.763 149 E HN 0.523 nan 8.360 nan 0.000 0.491 150 R N 0.773 121.265 120.500 -0.014 0.000 2.193 150 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 150 R C 1.856 178.150 176.300 -0.009 0.000 1.110 150 R CA 0.659 56.753 56.100 -0.010 0.000 0.988 150 R CB -0.062 30.233 30.300 -0.008 0.000 0.871 150 R HN 0.181 nan 8.270 nan 0.000 0.458 151 L N -0.062 121.154 121.223 -0.011 0.000 2.509 151 L HA 0.091 4.431 4.340 -0.000 0.000 0.222 151 L C 0.735 177.601 176.870 -0.008 0.000 1.123 151 L CA 0.409 55.244 54.840 -0.009 0.000 0.856 151 L CB 0.124 42.177 42.059 -0.010 0.000 0.985 151 L HN 0.019 nan 8.230 nan 0.000 0.456 152 R N 0.173 120.667 120.500 -0.009 0.000 3.752 152 R HA 0.146 4.486 4.340 -0.000 0.000 0.291 152 R C 0.582 176.878 176.300 -0.006 0.000 1.433 152 R CA -0.337 55.758 56.100 -0.008 0.000 1.518 152 R CB 0.489 30.784 30.300 -0.010 0.000 1.413 152 R HN 0.038 nan 8.270 nan 0.000 0.676 153 K N -0.130 120.267 120.400 -0.005 0.000 2.143 153 K HA 0.224 4.543 4.320 -0.000 0.000 0.209 153 K C 1.362 177.960 176.600 -0.003 0.000 1.042 153 K CA 1.015 57.300 56.287 -0.004 0.000 1.000 153 K CB -0.036 32.462 32.500 -0.003 0.000 1.134 153 K HN 0.480 nan 8.250 nan 0.000 0.456 154 G N -0.740 108.058 108.800 -0.002 0.000 3.800 154 G HA2 0.218 4.178 3.960 -0.000 0.000 0.221 154 G HA3 0.218 4.178 3.960 -0.000 0.000 0.221 154 G C -0.079 174.820 174.900 -0.001 0.000 0.893 154 G CA 0.622 45.721 45.100 -0.002 0.000 0.986 154 G HN 0.658 nan 8.290 nan 0.000 0.719 155 E N 0.000 120.199 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440