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 3eey_1_I DATA FIRST_RESID 1 DATA SEQUENCE LTIKNSLGQS HDYIKMFVKE GDTVVDATCG NGNDTAFLAS LVGENGRVFG DATA SEQUENCE FDIQDKAIAN TTKKLTDLNL IDRVTLIKDG HQNMDKYIDC PVKAVMFNLG DATA SEQUENCE YLPSGDHSIS TRPETTIQAL SKAMELLVTG GIITVVIYYG GDTGFEEKEK DATA SEQUENCE VLEFLKGVDQ KKFIVQRTDF INQANCPPIL VCIEKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.875 176.870 0.008 0.000 1.165 1 L CA 0.000 54.843 54.840 0.005 0.000 0.813 1 L CB 0.000 42.063 42.059 0.007 0.000 0.961 2 T N 5.056 119.615 114.554 0.008 0.000 2.912 2 T HA 0.593 4.943 4.350 -0.000 0.000 0.299 2 T C -0.199 174.515 174.700 0.023 0.000 1.052 2 T CA -0.478 61.628 62.100 0.011 0.000 0.996 2 T CB 1.777 70.643 68.868 -0.004 0.000 1.070 2 T HN 0.509 nan 8.240 nan 0.000 0.465 3 I N 3.024 123.621 120.570 0.045 0.000 2.587 3 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 3 I C 0.859 177.018 176.117 0.070 0.000 1.134 3 I CA 0.078 61.430 61.300 0.087 0.000 1.410 3 I CB 0.344 38.436 38.000 0.153 0.000 1.392 3 I HN 0.389 nan 8.210 nan 0.000 0.545 4 K N 5.541 125.988 120.400 0.079 0.000 2.168 4 K HA 0.153 4.473 4.320 -0.000 0.000 0.258 4 K C 0.158 176.801 176.600 0.072 0.000 1.010 4 K CA -0.739 55.569 56.287 0.036 0.000 0.929 4 K CB 0.433 32.952 32.500 0.031 0.000 0.998 4 K HN 0.576 nan 8.250 nan 0.000 0.479 5 N N -0.207 118.451 118.700 -0.069 0.000 2.263 5 N HA -0.036 4.704 4.740 -0.000 0.000 0.239 5 N C 0.345 175.945 175.510 0.150 0.000 1.317 5 N CA -0.010 52.973 53.050 -0.113 0.000 0.909 5 N CB 0.215 38.574 38.487 -0.214 0.000 1.171 5 N HN 0.357 nan 8.380 nan 0.000 0.492 6 S N -0.695 115.144 115.700 0.231 0.000 2.383 6 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 6 S C 1.652 176.314 174.600 0.103 0.000 1.030 6 S CA 0.786 59.099 58.200 0.189 0.000 1.002 6 S CB -0.480 62.794 63.200 0.123 0.000 0.829 6 S HN 0.535 nan 8.310 nan 0.000 0.467 7 L N 2.047 123.296 121.223 0.043 0.000 2.017 7 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 7 L C 2.294 179.154 176.870 -0.016 0.000 1.073 7 L CA 2.078 56.942 54.840 0.039 0.000 0.745 7 L CB -1.319 40.756 42.059 0.026 0.000 0.894 7 L HN 0.310 nan 8.230 nan 0.000 0.432 8 G N -1.741 107.029 108.800 -0.050 0.000 2.402 8 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 8 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 8 G C 1.468 176.389 174.900 0.035 0.000 1.162 8 G CA 0.620 45.667 45.100 -0.089 0.000 0.777 8 G HN 0.531 nan 8.290 nan 0.000 0.539 9 Q N 0.644 120.518 119.800 0.124 0.000 2.224 9 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 9 Q C 2.985 179.187 176.000 0.337 0.000 0.970 9 Q CA 1.388 57.320 55.803 0.215 0.000 0.865 9 Q CB -0.109 28.798 28.738 0.281 0.000 0.922 9 Q HN 0.661 nan 8.270 nan 0.000 0.445 10 S N 0.003 115.874 115.700 0.286 0.000 2.368 10 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 10 S C 1.667 176.454 174.600 0.312 0.000 1.030 10 S CA 1.032 59.409 58.200 0.295 0.000 0.999 10 S CB -0.671 62.666 63.200 0.229 0.000 0.844 10 S HN 0.470 nan 8.310 nan 0.000 0.459 11 H N 1.426 120.515 119.070 0.032 0.000 2.353 11 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 11 H C 1.679 177.119 175.328 0.185 0.000 1.090 11 H CA 1.507 57.513 56.048 -0.070 0.000 1.327 11 H CB -0.220 29.241 29.762 -0.502 0.000 1.383 11 H HN 0.451 nan 8.280 nan 0.000 0.508 12 D N 0.343 120.890 120.400 0.245 0.000 2.117 12 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 12 D C 1.890 178.274 176.300 0.139 0.000 0.987 12 D CA 0.988 55.074 54.000 0.143 0.000 0.829 12 D CB -0.514 40.295 40.800 0.016 0.000 0.961 12 D HN 0.400 nan 8.370 nan 0.000 0.460 13 Y N 0.341 120.767 120.300 0.209 0.000 2.293 13 Y HA -0.109 4.441 4.550 -0.000 0.000 0.291 13 Y C 2.285 178.367 175.900 0.303 0.000 1.137 13 Y CA 0.324 58.570 58.100 0.244 0.000 1.202 13 Y CB 0.102 38.650 38.460 0.146 0.000 0.990 13 Y HN -0.021 nan 8.280 nan 0.000 0.537 14 I N 0.098 120.915 120.570 0.412 0.000 2.233 14 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 14 I C 2.033 178.335 176.117 0.309 0.000 1.093 14 I CA 1.439 62.945 61.300 0.344 0.000 1.380 14 I CB -1.008 37.209 38.000 0.362 0.000 1.067 14 I HN 0.149 nan 8.210 nan 0.000 0.413 15 K N 0.220 120.816 120.400 0.326 0.000 2.103 15 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 15 K C 2.159 178.852 176.600 0.156 0.000 1.048 15 K CA 1.467 57.881 56.287 0.212 0.000 0.930 15 K CB -0.144 32.495 32.500 0.232 0.000 0.716 15 K HN 0.215 nan 8.250 nan 0.000 0.444 16 M N -1.114 118.602 119.600 0.194 0.000 2.159 16 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 16 M C 1.312 177.614 176.300 0.003 0.000 1.063 16 M CA 1.655 57.009 55.300 0.089 0.000 1.110 16 M CB 0.023 32.694 32.600 0.118 0.000 1.374 16 M HN 0.105 nan 8.290 nan 0.000 0.411 17 F N -1.490 118.509 119.950 0.083 0.000 2.559 17 F HA 0.120 4.647 4.527 -0.000 0.000 0.286 17 F C 0.694 176.521 175.800 0.044 0.000 1.108 17 F CA -0.177 57.866 58.000 0.072 0.000 1.436 17 F CB 0.471 39.531 39.000 0.100 0.000 1.130 17 F HN -0.331 nan 8.300 nan 0.000 0.584 18 V N 3.372 123.406 119.914 0.200 0.000 2.408 18 V HA 0.152 4.272 4.120 -0.000 0.000 0.267 18 V C 0.073 176.188 176.094 0.034 0.000 1.047 18 V CA -0.669 61.686 62.300 0.091 0.000 0.937 18 V CB 0.431 32.270 31.823 0.026 0.000 0.999 18 V HN -0.035 nan 8.190 nan 0.000 0.472 19 K N 3.449 123.864 120.400 0.026 0.000 2.177 19 K HA 0.493 4.813 4.320 -0.000 0.000 0.238 19 K C 0.061 176.655 176.600 -0.010 0.000 1.015 19 K CA -0.727 55.563 56.287 0.005 0.000 0.922 19 K CB 1.108 33.613 32.500 0.009 0.000 1.127 19 K HN 0.580 nan 8.250 nan 0.000 0.469 20 E N 0.035 120.226 120.200 -0.015 0.000 2.360 20 E HA 0.196 4.546 4.350 -0.000 0.000 0.269 20 E C 0.547 177.139 176.600 -0.013 0.000 1.022 20 E CA 0.395 56.783 56.400 -0.021 0.000 0.887 20 E CB 0.355 30.043 29.700 -0.021 0.000 0.990 20 E HN 0.822 nan 8.360 nan 0.000 0.426 21 G N 3.321 112.110 108.800 -0.018 0.000 2.175 21 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 21 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 21 G C 0.085 174.985 174.900 0.001 0.000 0.982 21 G CA -0.108 44.986 45.100 -0.010 0.000 0.641 21 G HN 0.535 nan 8.290 nan 0.000 0.527 22 D N 0.630 121.032 120.400 0.004 0.000 2.371 22 D HA 0.517 5.157 4.640 -0.000 0.000 0.242 22 D C 0.456 176.774 176.300 0.029 0.000 1.218 22 D CA 0.665 54.680 54.000 0.024 0.000 0.945 22 D CB 0.749 41.568 40.800 0.032 0.000 1.137 22 D HN 0.059 nan 8.370 nan 0.000 0.464 23 T N 0.495 115.088 114.554 0.064 0.000 2.758 23 T HA 0.495 4.845 4.350 -0.000 0.000 0.285 23 T C -0.003 174.769 174.700 0.120 0.000 0.981 23 T CA -0.680 61.482 62.100 0.103 0.000 0.965 23 T CB 0.804 69.775 68.868 0.171 0.000 0.927 23 T HN 0.230 nan 8.240 nan 0.000 0.448 24 V N 1.148 121.128 119.914 0.109 0.000 3.126 24 V HA 0.963 5.083 4.120 -0.000 0.000 0.314 24 V C -0.880 175.311 176.094 0.160 0.000 1.138 24 V CA -0.964 61.398 62.300 0.102 0.000 1.034 24 V CB 2.071 33.914 31.823 0.033 0.000 1.075 24 V HN 0.536 nan 8.190 nan 0.000 0.442 25 V N 1.256 121.250 119.914 0.132 0.000 2.638 25 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 25 V C -1.198 174.938 176.094 0.070 0.000 1.052 25 V CA -0.192 62.209 62.300 0.168 0.000 0.885 25 V CB 1.608 33.533 31.823 0.171 0.000 0.999 25 V HN 1.055 nan 8.190 nan 0.000 0.424 26 D N 3.346 123.799 120.400 0.088 0.000 2.412 26 D HA 0.543 5.183 4.640 -0.000 0.000 0.224 26 D C 0.707 177.046 176.300 0.065 0.000 1.093 26 D CA -0.114 53.907 54.000 0.036 0.000 0.850 26 D CB 1.939 42.766 40.800 0.045 0.000 1.046 26 D HN 0.624 nan 8.370 nan 0.000 0.507 27 A N 3.010 125.746 122.820 -0.139 0.000 2.169 27 A HA 0.116 4.436 4.320 -0.000 0.000 0.212 27 A C 0.821 178.459 177.584 0.089 0.000 1.153 27 A CA 0.611 52.539 52.037 -0.180 0.000 0.756 27 A CB -0.045 18.339 19.000 -1.028 0.000 0.813 27 A HN 0.528 nan 8.150 nan 0.000 0.471 28 T N -4.706 109.886 114.554 0.062 0.000 3.135 28 T HA 0.278 4.628 4.350 -0.000 0.000 0.357 28 T C 0.462 175.207 174.700 0.075 0.000 1.112 28 T CA -0.291 61.881 62.100 0.120 0.000 1.290 28 T CB -0.123 68.837 68.868 0.154 0.000 1.018 28 T HN 0.091 nan 8.240 nan 0.000 0.527 29 C N 2.092 121.431 119.300 0.065 0.000 2.436 29 C HA 0.326 4.786 4.460 -0.000 0.000 0.277 29 C C 2.588 177.595 174.990 0.029 0.000 1.241 29 C CA 1.882 60.924 59.018 0.039 0.000 1.721 29 C CB -1.344 26.406 27.740 0.016 0.000 2.043 29 C HN 1.328 nan 8.230 nan 0.000 0.472 30 G N 0.635 109.447 108.800 0.019 0.000 2.629 30 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.313 30 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.313 30 G C 0.683 175.585 174.900 0.003 0.000 1.217 30 G CA 0.846 45.950 45.100 0.005 0.000 0.994 30 G HN 0.459 nan 8.290 nan 0.000 0.549 31 N N 2.729 121.431 118.700 0.004 0.000 2.463 31 N HA 0.230 4.970 4.740 -0.000 0.000 0.181 31 N C 1.828 177.346 175.510 0.014 0.000 1.078 31 N CA 2.028 55.081 53.050 0.006 0.000 0.902 31 N CB 0.298 38.787 38.487 0.004 0.000 0.970 31 N HN 1.957 nan 8.380 nan 0.000 0.451 32 G N 0.648 109.463 108.800 0.024 0.000 2.163 32 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.213 32 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.213 32 G C 0.941 175.875 174.900 0.056 0.000 0.991 32 G CA 0.100 45.219 45.100 0.030 0.000 0.653 32 G HN 0.247 nan 8.290 nan 0.000 0.518 33 N N 0.928 119.669 118.700 0.070 0.000 2.069 33 N HA -0.091 4.649 4.740 -0.000 0.000 0.191 33 N C 1.412 177.022 175.510 0.168 0.000 1.031 33 N CA 1.684 54.798 53.050 0.106 0.000 0.852 33 N CB -0.219 38.324 38.487 0.093 0.000 1.018 33 N HN 0.398 nan 8.380 nan 0.000 0.423 34 D N 0.164 120.657 120.400 0.156 0.000 2.178 34 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 34 D C 1.766 178.170 176.300 0.174 0.000 0.974 34 D CA 0.922 55.032 54.000 0.184 0.000 0.841 34 D CB -0.379 40.499 40.800 0.129 0.000 0.953 34 D HN 0.315 nan 8.370 nan 0.000 0.478 35 T N 0.428 115.042 114.554 0.100 0.000 2.777 35 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 35 T C 2.105 176.829 174.700 0.039 0.000 1.040 35 T CA 1.351 63.479 62.100 0.047 0.000 1.141 35 T CB -0.279 68.598 68.868 0.016 0.000 0.868 35 T HN 0.161 nan 8.240 nan 0.000 0.444 36 A N 1.452 124.315 122.820 0.072 0.000 1.902 36 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 36 A C 2.023 179.667 177.584 0.100 0.000 1.181 36 A CA 1.338 53.416 52.037 0.069 0.000 0.623 36 A CB -1.033 18.014 19.000 0.079 0.000 0.818 36 A HN 0.447 nan 8.150 nan 0.000 0.443 37 F N 0.728 120.685 119.950 0.011 0.000 2.069 37 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 37 F C 1.863 177.647 175.800 -0.025 0.000 1.113 37 F CA 1.919 59.921 58.000 0.004 0.000 1.214 37 F CB -0.492 38.496 39.000 -0.020 0.000 0.978 37 F HN 0.142 nan 8.300 nan 0.000 0.474 38 L N -0.084 120.979 121.223 -0.267 0.000 2.083 38 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 38 L C 2.795 179.524 176.870 -0.235 0.000 1.083 38 L CA 1.106 55.739 54.840 -0.346 0.000 0.752 38 L CB -1.098 40.884 42.059 -0.128 0.000 0.899 38 L HN 0.315 nan 8.230 nan 0.000 0.433 39 A N -0.000 122.737 122.820 -0.137 0.000 1.902 39 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 39 A C 2.522 180.042 177.584 -0.106 0.000 1.181 39 A CA 1.970 53.944 52.037 -0.104 0.000 0.623 39 A CB -0.698 18.262 19.000 -0.067 0.000 0.818 39 A HN 0.517 nan 8.150 nan 0.000 0.443 40 S N -0.174 115.462 115.700 -0.107 0.000 2.423 40 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 40 S C 1.808 176.339 174.600 -0.116 0.000 1.014 40 S CA 1.295 59.446 58.200 -0.082 0.000 0.965 40 S CB -0.588 62.594 63.200 -0.031 0.000 0.785 40 S HN 0.445 nan 8.310 nan 0.000 0.495 41 L N 0.427 121.523 121.223 -0.212 0.000 2.240 41 L HA 0.141 4.481 4.340 -0.000 0.000 0.211 41 L C 2.568 179.363 176.870 -0.126 0.000 1.106 41 L CA 0.641 55.361 54.840 -0.200 0.000 0.793 41 L CB -0.289 41.565 42.059 -0.342 0.000 0.927 41 L HN 0.310 nan 8.230 nan 0.000 0.446 42 V N -0.753 119.088 119.914 -0.121 0.000 3.174 42 V HA 0.262 4.382 4.120 -0.000 0.000 0.254 42 V C 1.149 177.206 176.094 -0.061 0.000 1.120 42 V CA 0.859 63.109 62.300 -0.083 0.000 1.114 42 V CB -0.045 31.727 31.823 -0.086 0.000 0.756 42 V HN 0.645 nan 8.190 nan 0.000 0.467 43 G N 0.045 108.808 108.800 -0.062 0.000 2.681 43 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 43 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 43 G C 0.503 175.376 174.900 -0.046 0.000 1.353 43 G CA 0.367 45.439 45.100 -0.046 0.000 0.872 43 G HN 0.327 nan 8.290 nan 0.000 0.557 44 E N -0.289 119.889 120.200 -0.036 0.000 2.106 44 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 44 E C 1.753 178.331 176.600 -0.037 0.000 0.984 44 E CA 1.219 57.598 56.400 -0.035 0.000 0.806 44 E CB -0.126 29.558 29.700 -0.026 0.000 0.750 44 E HN 0.413 nan 8.360 nan 0.000 0.458 45 N N 0.135 118.816 118.700 -0.032 0.000 2.322 45 N HA 0.066 4.806 4.740 -0.000 0.000 0.194 45 N C 0.161 175.652 175.510 -0.031 0.000 1.126 45 N CA 0.331 53.364 53.050 -0.028 0.000 0.845 45 N CB 1.037 39.513 38.487 -0.017 0.000 0.976 45 N HN 0.042 nan 8.380 nan 0.000 0.475 46 G N 0.202 108.976 108.800 -0.043 0.000 2.488 46 G HA2 0.581 4.541 3.960 -0.000 0.000 0.318 46 G HA3 0.581 4.541 3.960 -0.000 0.000 0.318 46 G C -0.617 174.233 174.900 -0.083 0.000 1.188 46 G CA -0.345 44.725 45.100 -0.049 0.000 0.944 46 G HN 0.064 nan 8.290 nan 0.000 0.495 47 R N -0.727 119.716 120.500 -0.095 0.000 2.532 47 R HA 0.538 4.878 4.340 -0.000 0.000 0.297 47 R C -1.338 174.841 176.300 -0.202 0.000 0.984 47 R CA -0.404 55.579 56.100 -0.195 0.000 0.884 47 R CB 2.074 32.237 30.300 -0.229 0.000 1.182 47 R HN 0.356 nan 8.270 nan 0.000 0.442 48 V N 5.470 125.221 119.914 -0.272 0.000 2.384 48 V HA 0.486 4.606 4.120 -0.000 0.000 0.287 48 V C -0.717 175.182 176.094 -0.324 0.000 1.020 48 V CA -0.622 61.564 62.300 -0.190 0.000 0.850 48 V CB 1.169 32.916 31.823 -0.126 0.000 0.987 48 V HN 0.582 nan 8.190 nan 0.000 0.436 49 F N 2.774 122.693 119.950 -0.052 0.000 2.411 49 F HA 0.706 5.233 4.527 0.000 0.000 0.350 49 F C 0.979 176.672 175.800 -0.178 0.000 1.114 49 F CA -0.152 57.763 58.000 -0.141 0.000 1.135 49 F CB 1.640 40.621 39.000 -0.033 0.000 1.120 49 F HN 0.559 nan 8.300 nan 0.000 0.495 50 G N 3.097 111.775 108.800 -0.203 0.000 2.452 50 G HA2 0.683 4.643 3.960 -0.000 0.000 0.324 50 G HA3 0.683 4.643 3.960 -0.000 0.000 0.324 50 G C -1.797 172.841 174.900 -0.438 0.000 1.214 50 G CA -0.451 44.546 45.100 -0.173 0.000 0.947 50 G HN 0.398 nan 8.290 nan 0.000 0.478 51 F N 0.509 120.435 119.950 -0.041 0.000 2.556 51 F HA 0.570 5.097 4.527 0.000 0.000 0.314 51 F C -0.194 175.565 175.800 -0.068 0.000 1.106 51 F CA -0.692 57.264 58.000 -0.073 0.000 0.911 51 F CB 3.105 42.068 39.000 -0.062 0.000 1.190 51 F HN 0.309 nan 8.300 nan 0.000 0.448 52 D N 1.714 122.167 120.400 0.087 0.000 2.623 52 D HA 0.328 4.968 4.640 -0.000 0.000 0.241 52 D C -0.016 176.284 176.300 -0.001 0.000 1.241 52 D CA -0.340 53.674 54.000 0.023 0.000 0.788 52 D CB 2.283 43.087 40.800 0.006 0.000 1.413 52 D HN 0.573 nan 8.370 nan 0.000 0.429 53 I N -1.443 119.113 120.570 -0.024 0.000 3.883 53 I HA 0.265 4.435 4.170 -0.000 0.000 0.326 53 I C 0.277 176.388 176.117 -0.011 0.000 1.283 53 I CA -0.067 61.221 61.300 -0.020 0.000 1.161 53 I CB 0.257 38.234 38.000 -0.037 0.000 1.012 53 I HN 0.007 nan 8.210 nan 0.000 0.421 54 Q N 1.683 121.476 119.800 -0.011 0.000 2.274 54 Q HA 0.224 4.564 4.340 -0.000 0.000 0.260 54 Q C -0.153 175.841 176.000 -0.010 0.000 0.974 54 Q CA -0.653 55.145 55.803 -0.009 0.000 0.876 54 Q CB 2.315 31.049 28.738 -0.008 0.000 1.297 54 Q HN 0.159 nan 8.270 nan 0.000 0.446 55 D N 1.422 121.817 120.400 -0.008 0.000 2.183 55 D HA -0.138 4.502 4.640 -0.000 0.000 0.203 55 D C 1.439 177.732 176.300 -0.010 0.000 0.969 55 D CA 1.174 55.168 54.000 -0.009 0.000 0.842 55 D CB 0.327 41.123 40.800 -0.006 0.000 0.957 55 D HN 0.472 nan 8.370 nan 0.000 0.484 56 K N 0.918 121.313 120.400 -0.008 0.000 2.057 56 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 56 K C 1.963 178.557 176.600 -0.010 0.000 1.049 56 K CA 1.225 57.507 56.287 -0.008 0.000 0.931 56 K CB 0.064 32.560 32.500 -0.007 0.000 0.714 56 K HN -0.022 nan 8.250 nan 0.000 0.440 57 A N 1.239 124.052 122.820 -0.011 0.000 1.929 57 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 57 A C 1.989 179.565 177.584 -0.015 0.000 1.176 57 A CA 0.890 52.921 52.037 -0.011 0.000 0.628 57 A CB -0.318 18.677 19.000 -0.008 0.000 0.816 57 A HN 0.257 nan 8.150 nan 0.000 0.444 58 I N 0.045 120.602 120.570 -0.020 0.000 2.315 58 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 58 I C 2.883 178.984 176.117 -0.027 0.000 1.117 58 I CA 1.454 62.736 61.300 -0.031 0.000 1.404 58 I CB -1.482 36.495 38.000 -0.038 0.000 1.071 58 I HN 0.364 nan 8.210 nan 0.000 0.419 59 A N 1.162 123.970 122.820 -0.020 0.000 1.898 59 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 59 A C 2.064 179.639 177.584 -0.014 0.000 1.181 59 A CA 1.653 53.680 52.037 -0.017 0.000 0.620 59 A CB -0.635 18.358 19.000 -0.012 0.000 0.819 59 A HN 0.380 nan 8.150 nan 0.000 0.442 60 N N -0.163 118.531 118.700 -0.011 0.000 2.166 60 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 60 N C 1.656 177.162 175.510 -0.007 0.000 1.019 60 N CA 1.873 54.919 53.050 -0.007 0.000 0.856 60 N CB -0.702 37.782 38.487 -0.005 0.000 0.993 60 N HN 0.500 nan 8.380 nan 0.000 0.426 61 T N -0.110 114.437 114.554 -0.011 0.000 2.812 61 T HA -0.044 4.306 4.350 -0.000 0.000 0.264 61 T C 1.839 176.527 174.700 -0.020 0.000 1.042 61 T CA 1.435 63.528 62.100 -0.013 0.000 1.140 61 T CB -0.460 68.397 68.868 -0.019 0.000 0.870 61 T HN 0.292 nan 8.240 nan 0.000 0.445 62 T N 1.889 116.428 114.554 -0.025 0.000 2.746 62 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 62 T C 1.931 176.619 174.700 -0.020 0.000 1.039 62 T CA 1.133 63.217 62.100 -0.028 0.000 1.142 62 T CB -0.127 68.724 68.868 -0.029 0.000 0.866 62 T HN 0.377 nan 8.240 nan 0.000 0.444 63 K N 1.053 121.445 120.400 -0.014 0.000 2.026 63 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 63 K C 2.409 179.005 176.600 -0.006 0.000 1.048 63 K CA 1.043 57.324 56.287 -0.009 0.000 0.929 63 K CB -0.017 32.479 32.500 -0.006 0.000 0.713 63 K HN 0.024 nan 8.250 nan 0.000 0.439 64 K N 0.848 121.246 120.400 -0.003 0.000 2.001 64 K HA -0.169 4.151 4.320 -0.000 0.000 0.214 64 K C 2.204 178.804 176.600 0.001 0.000 1.050 64 K CA 1.623 57.912 56.287 0.003 0.000 0.934 64 K CB -0.447 32.059 32.500 0.009 0.000 0.718 64 K HN 0.227 nan 8.250 nan 0.000 0.443 65 L N 0.503 121.722 121.223 -0.007 0.000 2.141 65 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 65 L C 2.388 179.249 176.870 -0.016 0.000 1.094 65 L CA 1.189 56.021 54.840 -0.013 0.000 0.763 65 L CB -0.550 41.493 42.059 -0.026 0.000 0.908 65 L HN 0.182 nan 8.230 nan 0.000 0.437 66 T N -1.364 113.181 114.554 -0.016 0.000 2.812 66 T HA -0.141 4.209 4.350 -0.000 0.000 0.264 66 T C 1.381 176.075 174.700 -0.010 0.000 1.042 66 T CA 1.239 63.330 62.100 -0.015 0.000 1.140 66 T CB -0.230 68.629 68.868 -0.016 0.000 0.870 66 T HN 0.258 nan 8.240 nan 0.000 0.445 67 D N 1.370 121.766 120.400 -0.006 0.000 2.218 67 D HA -0.010 4.630 4.640 -0.000 0.000 0.204 67 D C 1.492 177.793 176.300 0.000 0.000 0.976 67 D CA 0.781 54.780 54.000 -0.002 0.000 0.853 67 D CB -0.189 40.612 40.800 0.001 0.000 0.939 67 D HN 0.375 nan 8.370 nan 0.000 0.481 68 L N -0.374 120.849 121.223 0.000 0.000 2.700 68 L HA 0.197 4.537 4.340 -0.000 0.000 0.234 68 L C 0.201 177.069 176.870 -0.003 0.000 1.156 68 L CA -0.342 54.500 54.840 0.003 0.000 0.946 68 L CB -0.374 41.691 42.059 0.010 0.000 1.216 68 L HN -0.132 nan 8.230 nan 0.000 0.493 69 N N 1.090 119.785 118.700 -0.008 0.000 2.725 69 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 69 N C 0.154 175.652 175.510 -0.019 0.000 1.031 69 N CA 0.627 53.669 53.050 -0.014 0.000 0.720 69 N CB -0.937 37.543 38.487 -0.011 0.000 0.930 69 N HN 0.401 nan 8.380 nan 0.000 0.543 70 L N -0.916 120.293 121.223 -0.023 0.000 3.086 70 L HA 0.316 4.656 4.340 -0.000 0.000 0.274 70 L C 1.624 178.467 176.870 -0.045 0.000 1.184 70 L CA -0.311 54.509 54.840 -0.032 0.000 1.002 70 L CB 0.141 42.185 42.059 -0.025 0.000 1.383 70 L HN 0.219 nan 8.230 nan 0.000 0.582 71 I N 0.831 121.376 120.570 -0.042 0.000 2.756 71 I HA -0.221 3.949 4.170 -0.000 0.000 0.262 71 I C 1.864 177.942 176.117 -0.064 0.000 1.225 71 I CA 1.438 62.706 61.300 -0.052 0.000 1.472 71 I CB -0.106 37.869 38.000 -0.042 0.000 1.094 71 I HN 0.256 nan 8.210 nan 0.000 0.454 72 D N 1.337 121.702 120.400 -0.058 0.000 2.144 72 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 72 D C 1.491 177.741 176.300 -0.083 0.000 0.984 72 D CA 0.838 54.801 54.000 -0.061 0.000 0.834 72 D CB -0.419 40.352 40.800 -0.048 0.000 0.955 72 D HN 0.442 nan 8.370 nan 0.000 0.465 73 R N 0.908 121.351 120.500 -0.094 0.000 2.507 73 R HA 0.227 4.567 4.340 -0.000 0.000 0.298 73 R C -0.349 175.848 176.300 -0.171 0.000 0.999 73 R CA -0.267 55.759 56.100 -0.123 0.000 1.082 73 R CB -0.496 29.743 30.300 -0.101 0.000 1.246 73 R HN -0.030 nan 8.270 nan 0.000 0.553 74 V N 1.338 121.153 119.914 -0.166 0.000 2.448 74 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 74 V C -0.305 175.654 176.094 -0.226 0.000 1.025 74 V CA -0.608 61.571 62.300 -0.201 0.000 0.859 74 V CB 1.980 33.721 31.823 -0.137 0.000 0.988 74 V HN 0.141 nan 8.190 nan 0.000 0.431 75 T N 6.575 120.933 114.554 -0.328 0.000 2.781 75 T HA 0.522 4.872 4.350 -0.000 0.000 0.305 75 T C -0.159 174.398 174.700 -0.238 0.000 1.001 75 T CA -0.202 61.737 62.100 -0.268 0.000 0.950 75 T CB 0.169 68.846 68.868 -0.319 0.000 0.955 75 T HN 0.349 nan 8.240 nan 0.000 0.471 76 L N 4.586 125.691 121.223 -0.197 0.000 2.290 76 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 76 L C -0.179 176.535 176.870 -0.261 0.000 1.078 76 L CA -0.570 54.137 54.840 -0.222 0.000 0.815 76 L CB 0.673 42.646 42.059 -0.144 0.000 1.162 76 L HN 0.523 nan 8.230 nan 0.000 0.435 77 I N 4.273 124.593 120.570 -0.417 0.000 2.418 77 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 77 I C 0.241 176.197 176.117 -0.269 0.000 1.008 77 I CA -0.440 60.584 61.300 -0.459 0.000 1.104 77 I CB 1.764 39.201 38.000 -0.939 0.000 1.264 77 I HN 0.472 nan 8.210 nan 0.000 0.438 78 K N 5.419 125.735 120.400 -0.140 0.000 2.187 78 K HA 0.206 4.526 4.320 -0.000 0.000 0.242 78 K C -1.187 175.414 176.600 0.001 0.000 1.179 78 K CA 0.170 56.426 56.287 -0.051 0.000 1.097 78 K CB -0.037 32.446 32.500 -0.028 0.000 1.634 78 K HN 0.532 nan 8.250 nan 0.000 0.335 79 D N 0.346 120.771 120.400 0.042 0.000 2.615 79 D HA 0.341 4.980 4.640 -0.000 0.000 0.267 79 D C -0.713 175.655 176.300 0.114 0.000 1.236 79 D CA -0.354 53.713 54.000 0.112 0.000 0.839 79 D CB 1.614 42.536 40.800 0.204 0.000 1.380 79 D HN 0.361 nan 8.370 nan 0.000 0.433 80 G N -0.317 108.508 108.800 0.042 0.000 2.491 80 G HA2 0.136 4.096 3.960 -0.000 0.000 0.242 80 G HA3 0.136 4.096 3.960 -0.000 0.000 0.242 80 G C 1.113 175.940 174.900 -0.122 0.000 1.266 80 G CA -0.032 45.014 45.100 -0.091 0.000 0.844 80 G HN 0.679 nan 8.290 nan 0.000 0.571 81 H N 0.298 119.276 119.070 -0.153 0.000 2.521 81 H HA -0.145 4.411 4.556 -0.000 0.000 0.286 81 H C 1.968 177.137 175.328 -0.265 0.000 1.034 81 H CA 1.010 56.810 56.048 -0.413 0.000 1.278 81 H CB 0.112 29.720 29.762 -0.257 0.000 1.386 81 H HN 0.628 nan 8.280 nan 0.000 0.567 82 Q N 1.770 121.669 119.800 0.165 0.000 2.364 82 Q HA -0.115 4.225 4.340 -0.000 0.000 0.209 82 Q C 0.355 176.355 176.000 0.000 0.000 0.977 82 Q CA 0.909 56.755 55.803 0.072 0.000 0.885 82 Q CB -0.329 28.452 28.738 0.072 0.000 0.941 82 Q HN 0.499 nan 8.270 nan 0.000 0.464 83 N N 0.998 119.695 118.700 -0.004 0.000 2.279 83 N HA 0.119 4.859 4.740 -0.000 0.000 0.226 83 N C 1.427 176.994 175.510 0.096 0.000 1.126 83 N CA 0.333 53.418 53.050 0.057 0.000 0.846 83 N CB 0.171 38.753 38.487 0.158 0.000 1.050 83 N HN 0.516 nan 8.380 nan 0.000 0.502 84 M N -0.147 119.378 119.600 -0.126 0.000 2.358 84 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 84 M C 0.996 177.328 176.300 0.053 0.000 1.064 84 M CA 1.523 56.712 55.300 -0.185 0.000 1.093 84 M CB -0.249 32.022 32.600 -0.549 0.000 1.401 84 M HN -0.172 nan 8.290 nan 0.000 0.440 85 D N 0.870 121.270 120.400 0.001 0.000 2.312 85 D HA -0.132 4.508 4.640 -0.000 0.000 0.211 85 D C 1.351 177.624 176.300 -0.046 0.000 0.964 85 D CA 1.014 55.003 54.000 -0.019 0.000 0.877 85 D CB -0.519 40.266 40.800 -0.025 0.000 0.924 85 D HN 0.526 nan 8.370 nan 0.000 0.515 86 K N -0.883 119.468 120.400 -0.082 0.000 2.365 86 K HA -0.044 4.276 4.320 -0.000 0.000 0.199 86 K C 0.810 177.166 176.600 -0.407 0.000 1.045 86 K CA 0.709 56.820 56.287 -0.293 0.000 0.962 86 K CB 0.020 32.230 32.500 -0.483 0.000 0.759 86 K HN 0.276 nan 8.250 nan 0.000 0.469 87 Y N -0.597 119.695 120.300 -0.014 0.000 2.430 87 Y HA 0.308 4.858 4.550 -0.000 0.000 0.254 87 Y C 0.416 176.167 175.900 -0.248 0.000 1.088 87 Y CA -0.486 57.583 58.100 -0.052 0.000 1.267 87 Y CB 0.861 39.343 38.460 0.038 0.000 1.204 87 Y HN -0.178 nan 8.280 nan 0.000 0.515 88 I N 1.050 121.537 120.570 -0.139 0.000 2.545 88 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 88 I C -0.383 175.677 176.117 -0.094 0.000 1.040 88 I CA -0.481 60.651 61.300 -0.279 0.000 1.068 88 I CB 2.000 39.752 38.000 -0.415 0.000 1.251 88 I HN 0.016 nan 8.210 nan 0.000 0.424 89 D N 2.254 122.630 120.400 -0.039 0.000 2.480 89 D HA 0.037 4.677 4.640 -0.000 0.000 0.243 89 D C 0.540 176.853 176.300 0.022 0.000 1.120 89 D CA 0.078 54.076 54.000 -0.003 0.000 0.835 89 D CB -0.113 40.690 40.800 0.006 0.000 1.204 89 D HN 0.506 nan 8.370 nan 0.000 0.513 90 C N 0.923 120.249 119.300 0.044 0.000 2.534 90 C HA 0.741 5.201 4.460 -0.000 0.000 0.385 90 C C -2.287 172.741 174.990 0.063 0.000 1.264 90 C CA -1.664 57.393 59.018 0.064 0.000 2.342 90 C CB 0.744 28.544 27.740 0.099 0.000 2.564 90 C HN -0.016 nan 8.230 nan 0.000 0.603 91 P HA 0.298 nan 4.420 nan 0.000 0.268 91 P C -0.013 177.338 177.300 0.086 0.000 1.204 91 P CA 0.106 63.246 63.100 0.067 0.000 0.768 91 P CB 0.400 32.136 31.700 0.059 0.000 0.842 92 V N 0.908 120.876 119.914 0.091 0.000 2.713 92 V HA 0.483 4.603 4.120 -0.000 0.000 0.307 92 V C 1.147 177.300 176.094 0.099 0.000 1.052 92 V CA -0.492 61.871 62.300 0.106 0.000 0.967 92 V CB 2.001 33.893 31.823 0.116 0.000 1.019 92 V HN 0.227 nan 8.190 nan 0.000 0.459 93 K N 2.613 123.073 120.400 0.100 0.000 2.166 93 K HA 0.567 4.887 4.320 -0.000 0.000 0.201 93 K C 0.514 177.171 176.600 0.096 0.000 1.052 93 K CA 1.250 57.601 56.287 0.107 0.000 0.969 93 K CB 0.153 32.717 32.500 0.108 0.000 0.761 93 K HN 1.216 nan 8.250 nan 0.000 0.459 94 A N -0.274 122.594 122.820 0.081 0.000 2.520 94 A HA 0.635 4.955 4.320 -0.000 0.000 0.298 94 A C -1.607 176.011 177.584 0.057 0.000 1.051 94 A CA -0.763 51.308 52.037 0.057 0.000 0.690 94 A CB 1.850 20.886 19.000 0.059 0.000 1.281 94 A HN -0.105 nan 8.150 nan 0.000 0.402 95 V N 2.095 122.037 119.914 0.046 0.000 2.638 95 V HA 0.569 4.689 4.120 -0.000 0.000 0.306 95 V C -0.300 175.799 176.094 0.009 0.000 1.052 95 V CA -0.291 62.016 62.300 0.012 0.000 0.885 95 V CB 1.689 33.530 31.823 0.031 0.000 0.999 95 V HN 0.918 nan 8.190 nan 0.000 0.424 96 M N 4.750 124.309 119.600 -0.067 0.000 2.227 96 M HA 0.607 5.087 4.480 -0.000 0.000 0.335 96 M C -1.482 174.728 176.300 -0.150 0.000 1.053 96 M CA -0.087 55.209 55.300 -0.007 0.000 0.973 96 M CB 1.726 34.353 32.600 0.044 0.000 1.623 96 M HN 0.490 nan 8.290 nan 0.000 0.434 97 F N 1.896 121.865 119.950 0.033 0.000 2.495 97 F HA 0.430 4.957 4.527 0.000 0.000 0.327 97 F C 0.358 176.202 175.800 0.073 0.000 1.103 97 F CA -0.635 57.382 58.000 0.028 0.000 0.949 97 F CB 1.432 40.407 39.000 -0.041 0.000 1.142 97 F HN 0.498 nan 8.300 nan 0.000 0.457 98 N N 4.930 123.796 118.700 0.276 0.000 2.617 98 N HA 0.308 5.048 4.740 -0.000 0.000 0.263 98 N C -1.593 174.066 175.510 0.248 0.000 1.074 98 N CA -0.193 53.014 53.050 0.261 0.000 0.841 98 N CB 0.951 39.560 38.487 0.203 0.000 1.221 98 N HN 0.568 nan 8.380 nan 0.000 0.529 99 L N 2.634 124.028 121.223 0.285 0.000 2.319 99 L HA 0.599 4.939 4.340 -0.000 0.000 0.280 99 L C 1.233 178.207 176.870 0.174 0.000 1.099 99 L CA -0.093 54.882 54.840 0.225 0.000 0.828 99 L CB 1.029 43.196 42.059 0.180 0.000 1.150 99 L HN 0.681 nan 8.230 nan 0.000 0.442 100 G N 2.384 111.226 108.800 0.069 0.000 2.347 100 G HA2 0.016 3.976 3.960 -0.000 0.000 0.224 100 G HA3 0.016 3.976 3.960 -0.000 0.000 0.224 100 G C -1.683 173.186 174.900 -0.052 0.000 1.318 100 G CA -0.531 44.531 45.100 -0.065 0.000 1.016 100 G HN 0.516 nan 8.290 nan 0.000 0.469 101 Y N -0.898 119.371 120.300 -0.053 0.000 2.534 101 Y HA 0.847 5.397 4.550 -0.000 0.000 0.329 101 Y C 0.267 176.074 175.900 -0.155 0.000 1.154 101 Y CA -1.589 56.455 58.100 -0.093 0.000 1.192 101 Y CB 1.215 39.612 38.460 -0.106 0.000 1.275 101 Y HN 0.612 nan 8.280 nan 0.000 0.491 102 L N 3.401 124.653 121.223 0.049 0.000 2.455 102 L HA 0.337 4.677 4.340 -0.000 0.000 0.272 102 L C -2.493 174.355 176.870 -0.037 0.000 1.174 102 L CA -1.723 53.098 54.840 -0.032 0.000 0.869 102 L CB 0.091 42.124 42.059 -0.043 0.000 1.130 102 L HN 0.481 nan 8.230 nan 0.000 0.474 103 P HA 0.049 nan 4.420 nan 0.000 0.259 103 P C -0.117 177.187 177.300 0.007 0.000 1.211 103 P CA 0.326 63.418 63.100 -0.013 0.000 0.810 103 P CB 0.279 31.959 31.700 -0.034 0.000 0.815 104 S N 1.518 117.249 115.700 0.050 0.000 3.581 104 S HA -0.154 4.316 4.470 -0.000 0.000 0.354 104 S C 1.143 175.767 174.600 0.040 0.000 1.059 104 S CA 0.992 59.260 58.200 0.113 0.000 1.060 104 S CB -1.408 61.857 63.200 0.109 0.000 0.908 104 S HN 0.761 nan 8.310 nan 0.000 0.475 105 G N 0.417 109.156 108.800 -0.103 0.000 2.887 105 G HA2 0.413 4.373 3.960 -0.000 0.000 0.210 105 G HA3 0.413 4.373 3.960 -0.000 0.000 0.210 105 G C -0.636 174.212 174.900 -0.087 0.000 1.964 105 G CA 0.034 45.093 45.100 -0.069 0.000 0.738 105 G HN 0.404 nan 8.290 nan 0.000 0.790 106 D N -0.248 120.076 120.400 -0.127 0.000 2.349 106 D HA 0.412 5.052 4.640 -0.000 0.000 0.232 106 D C -0.041 176.153 176.300 -0.177 0.000 1.071 106 D CA -0.335 53.620 54.000 -0.075 0.000 0.832 106 D CB 1.488 42.274 40.800 -0.024 0.000 1.086 106 D HN 0.287 nan 8.370 nan 0.000 0.504 107 H N 0.258 119.261 119.070 -0.112 0.000 2.563 107 H HA 0.036 4.592 4.556 -0.000 0.000 0.264 107 H C 1.863 177.095 175.328 -0.160 0.000 0.957 107 H CA 0.637 56.523 56.048 -0.270 0.000 1.173 107 H CB 0.668 30.180 29.762 -0.416 0.000 1.420 107 H HN 0.281 nan 8.280 nan 0.000 0.551 108 S N -0.117 115.597 115.700 0.024 0.000 2.470 108 S HA 0.106 4.576 4.470 -0.000 0.000 0.222 108 S C 0.769 175.390 174.600 0.036 0.000 1.024 108 S CA -0.043 58.172 58.200 0.025 0.000 0.931 108 S CB 0.266 63.477 63.200 0.018 0.000 0.791 108 S HN 0.137 nan 8.310 nan 0.000 0.513 109 I N 3.420 124.009 120.570 0.031 0.000 2.297 109 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 109 I C 0.148 176.300 176.117 0.058 0.000 1.033 109 I CA -0.297 61.025 61.300 0.036 0.000 1.253 109 I CB 1.100 39.112 38.000 0.020 0.000 1.396 109 I HN 0.372 nan 8.210 nan 0.000 0.476 110 S N 2.670 118.418 115.700 0.080 0.000 2.840 110 S HA 0.546 5.016 4.470 -0.000 0.000 0.307 110 S C -0.167 174.489 174.600 0.094 0.000 1.180 110 S CA -0.816 57.451 58.200 0.112 0.000 0.846 110 S CB 1.411 64.725 63.200 0.190 0.000 1.233 110 S HN 0.534 nan 8.310 nan 0.000 0.548 111 T N 0.002 114.627 114.554 0.117 0.000 2.901 111 T HA 0.544 4.894 4.350 -0.000 0.000 0.301 111 T C -0.239 174.529 174.700 0.113 0.000 1.012 111 T CA -0.488 61.694 62.100 0.136 0.000 1.135 111 T CB -0.111 68.875 68.868 0.196 0.000 0.936 111 T HN 0.681 nan 8.240 nan 0.000 0.539 112 R N 3.200 123.759 120.500 0.098 0.000 2.711 112 R HA 0.389 4.729 4.340 -0.000 0.000 0.284 112 R C -1.913 174.409 176.300 0.038 0.000 0.968 112 R CA -2.436 53.702 56.100 0.064 0.000 0.924 112 R CB 1.472 31.800 30.300 0.047 0.000 1.162 112 R HN 0.324 nan 8.270 nan 0.000 0.465 113 P HA -0.189 nan 4.420 nan 0.000 0.215 113 P C 0.191 177.443 177.300 -0.081 0.000 1.153 113 P CA 1.381 64.458 63.100 -0.038 0.000 0.853 113 P CB 0.350 32.030 31.700 -0.033 0.000 0.788 114 E N -0.613 119.552 120.200 -0.059 0.000 2.051 114 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 114 E C 2.027 178.573 176.600 -0.090 0.000 0.991 114 E CA 2.094 58.444 56.400 -0.084 0.000 0.799 114 E CB -1.593 28.078 29.700 -0.049 0.000 0.748 114 E HN 0.386 nan 8.360 nan 0.000 0.449 115 T N -1.967 112.572 114.554 -0.025 0.000 2.942 115 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 115 T C 2.002 176.728 174.700 0.044 0.000 1.062 115 T CA 1.314 63.431 62.100 0.028 0.000 1.139 115 T CB -0.606 68.309 68.868 0.079 0.000 0.883 115 T HN 0.013 nan 8.240 nan 0.000 0.468 116 T N 2.376 116.931 114.554 0.002 0.000 2.708 116 T HA 0.089 4.439 4.350 -0.000 0.000 0.266 116 T C 1.913 176.418 174.700 -0.325 0.000 1.037 116 T CA 1.275 63.284 62.100 -0.151 0.000 1.146 116 T CB -0.472 68.319 68.868 -0.130 0.000 0.865 116 T HN 0.353 nan 8.240 nan 0.000 0.435 117 I N 0.921 121.279 120.570 -0.354 0.000 2.226 117 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 117 I C 2.906 178.694 176.117 -0.548 0.000 1.100 117 I CA 1.337 62.257 61.300 -0.632 0.000 1.374 117 I CB -0.407 37.121 38.000 -0.787 0.000 1.057 117 I HN 0.299 nan 8.210 nan 0.000 0.413 118 Q N 0.465 120.070 119.800 -0.326 0.000 2.014 118 Q HA -0.280 4.060 4.340 -0.000 0.000 0.207 118 Q C 2.493 178.409 176.000 -0.139 0.000 0.993 118 Q CA 2.149 57.835 55.803 -0.196 0.000 0.850 118 Q CB -0.372 28.304 28.738 -0.103 0.000 0.916 118 Q HN 0.614 nan 8.270 nan 0.000 0.417 119 A N 0.773 123.533 122.820 -0.101 0.000 1.917 119 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 119 A C 2.090 179.656 177.584 -0.030 0.000 1.182 119 A CA 1.326 53.343 52.037 -0.032 0.000 0.633 119 A CB -0.792 18.189 19.000 -0.032 0.000 0.819 119 A HN 0.327 nan 8.150 nan 0.000 0.448 120 L N -0.527 120.557 121.223 -0.230 0.000 2.046 120 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 120 L C 2.870 179.691 176.870 -0.081 0.000 1.077 120 L CA 1.516 56.211 54.840 -0.242 0.000 0.747 120 L CB -0.354 41.521 42.059 -0.306 0.000 0.896 120 L HN 0.346 nan 8.230 nan 0.000 0.432 121 S N -0.624 115.032 115.700 -0.072 0.000 2.368 121 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 121 S C 1.945 176.539 174.600 -0.010 0.000 1.029 121 S CA 0.933 59.128 58.200 -0.010 0.000 0.988 121 S CB -0.064 63.124 63.200 -0.021 0.000 0.838 121 S HN 0.269 nan 8.310 nan 0.000 0.462 122 K N 2.050 122.439 120.400 -0.019 0.000 2.057 122 K HA 0.136 4.456 4.320 -0.000 0.000 0.206 122 K C 2.283 178.894 176.600 0.019 0.000 1.050 122 K CA 1.271 57.555 56.287 -0.004 0.000 0.935 122 K CB -0.980 31.506 32.500 -0.022 0.000 0.715 122 K HN 0.357 nan 8.250 nan 0.000 0.439 123 A N 1.114 123.959 122.820 0.041 0.000 1.902 123 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 123 A C 2.277 179.901 177.584 0.066 0.000 1.181 123 A CA 1.570 53.654 52.037 0.078 0.000 0.623 123 A CB -0.418 18.696 19.000 0.190 0.000 0.818 123 A HN 0.212 nan 8.150 nan 0.000 0.443 124 M N -1.036 118.572 119.600 0.013 0.000 2.229 124 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 124 M C 1.989 178.394 176.300 0.174 0.000 1.063 124 M CA 1.475 56.777 55.300 0.004 0.000 1.114 124 M CB -0.302 32.096 32.600 -0.337 0.000 1.387 124 M HN 0.508 nan 8.290 nan 0.000 0.420 125 E N 0.406 120.671 120.200 0.108 0.000 2.046 125 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 125 E C 1.892 178.549 176.600 0.095 0.000 0.982 125 E CA 1.018 57.484 56.400 0.110 0.000 0.800 125 E CB -0.059 29.679 29.700 0.064 0.000 0.756 125 E HN 0.452 nan 8.360 nan 0.000 0.449 126 L N 0.984 122.252 121.223 0.075 0.000 2.376 126 L HA -0.022 4.318 4.340 -0.000 0.000 0.219 126 L C 0.866 177.786 176.870 0.084 0.000 1.133 126 L CA 0.024 54.902 54.840 0.064 0.000 0.816 126 L CB -0.058 42.027 42.059 0.043 0.000 0.933 126 L HN 0.128 nan 8.230 nan 0.000 0.449 127 L N 0.373 121.663 121.223 0.113 0.000 2.453 127 L HA 0.044 4.384 4.340 -0.000 0.000 0.272 127 L C 0.279 177.210 176.870 0.101 0.000 1.182 127 L CA 0.014 54.927 54.840 0.121 0.000 0.858 127 L CB 1.369 43.532 42.059 0.174 0.000 1.120 127 L HN -0.159 nan 8.230 nan 0.000 0.474 128 V N 3.542 123.509 119.914 0.088 0.000 2.924 128 V HA 0.081 4.201 4.120 -0.000 0.000 0.305 128 V C 0.590 176.722 176.094 0.063 0.000 1.073 128 V CA -0.524 61.818 62.300 0.069 0.000 1.098 128 V CB 1.768 33.634 31.823 0.071 0.000 1.000 128 V HN 0.944 nan 8.190 nan 0.000 0.484 129 T N 2.807 117.381 114.554 0.033 0.000 2.902 129 T HA 0.412 4.762 4.350 -0.000 0.000 0.301 129 T C 1.073 175.810 174.700 0.061 0.000 1.012 129 T CA 0.244 62.352 62.100 0.014 0.000 1.151 129 T CB 0.541 69.400 68.868 -0.014 0.000 0.946 129 T HN 2.118 nan 8.240 nan 0.000 0.542 130 G N 1.929 110.782 108.800 0.089 0.000 2.143 130 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.249 130 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.249 130 G C 0.365 175.443 174.900 0.296 0.000 0.981 130 G CA -0.184 45.030 45.100 0.190 0.000 0.665 130 G HN 1.275 nan 8.290 nan 0.000 0.528 131 G N -0.871 108.036 108.800 0.177 0.000 2.477 131 G HA2 0.700 4.660 3.960 -0.000 0.000 0.304 131 G HA3 0.700 4.660 3.960 -0.000 0.000 0.304 131 G C -0.474 174.402 174.900 -0.039 0.000 1.175 131 G CA -0.328 44.849 45.100 0.130 0.000 0.907 131 G HN 0.965 nan 8.290 nan 0.000 0.509 132 I N -0.442 120.027 120.570 -0.168 0.000 2.608 132 I HA 0.580 4.750 4.170 -0.000 0.000 0.295 132 I C -0.957 175.087 176.117 -0.122 0.000 1.049 132 I CA -1.074 60.030 61.300 -0.327 0.000 1.063 132 I CB 2.056 39.541 38.000 -0.859 0.000 1.248 132 I HN 0.317 nan 8.210 nan 0.000 0.424 133 I N 5.691 126.209 120.570 -0.087 0.000 2.406 133 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 133 I C -0.353 175.747 176.117 -0.028 0.000 0.999 133 I CA -0.428 60.876 61.300 0.007 0.000 1.124 133 I CB 2.077 40.110 38.000 0.055 0.000 1.289 133 I HN 0.556 nan 8.210 nan 0.000 0.441 134 T N 3.194 117.772 114.554 0.040 0.000 2.823 134 T HA 0.749 5.099 4.350 -0.000 0.000 0.279 134 T C -0.620 174.149 174.700 0.116 0.000 0.998 134 T CA -0.714 61.400 62.100 0.024 0.000 0.994 134 T CB 1.651 70.547 68.868 0.047 0.000 0.960 134 T HN 0.216 nan 8.240 nan 0.000 0.448 135 V N 3.518 123.463 119.914 0.050 0.000 2.447 135 V HA 0.388 4.508 4.120 -0.000 0.000 0.292 135 V C -0.233 175.886 176.094 0.043 0.000 1.021 135 V CA -0.937 61.407 62.300 0.072 0.000 0.850 135 V CB 1.621 33.411 31.823 -0.055 0.000 1.005 135 V HN 0.902 nan 8.190 nan 0.000 0.426 136 V N 6.584 126.554 119.914 0.094 0.000 2.348 136 V HA 0.418 4.538 4.120 -0.000 0.000 0.270 136 V C 0.086 176.196 176.094 0.026 0.000 1.037 136 V CA -0.149 62.169 62.300 0.030 0.000 0.872 136 V CB 1.131 32.991 31.823 0.062 0.000 1.002 136 V HN 0.686 nan 8.190 nan 0.000 0.464 137 I N 6.070 126.616 120.570 -0.040 0.000 2.304 137 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 137 I C -0.653 175.491 176.117 0.046 0.000 1.018 137 I CA -0.359 60.970 61.300 0.048 0.000 1.260 137 I CB 0.607 38.618 38.000 0.019 0.000 1.390 137 I HN 0.470 nan 8.210 nan 0.000 0.475 138 Y N 6.597 126.978 120.300 0.136 0.000 2.320 138 Y HA 0.454 5.004 4.550 -0.000 0.000 0.334 138 Y C 0.019 176.040 175.900 0.202 0.000 1.055 138 Y CA -0.513 57.646 58.100 0.097 0.000 1.143 138 Y CB 0.972 39.399 38.460 -0.055 0.000 1.193 138 Y HN 0.480 nan 8.280 nan 0.000 0.477 139 Y N -0.697 119.707 120.300 0.173 0.000 2.944 139 Y HA 0.918 5.468 4.550 0.000 0.000 0.312 139 Y C 0.164 176.188 175.900 0.206 0.000 1.417 139 Y CA -2.442 55.759 58.100 0.169 0.000 1.105 139 Y CB 0.539 39.068 38.460 0.114 0.000 1.364 139 Y HN 0.795 nan 8.280 nan 0.000 0.540 140 G N -0.553 108.459 108.800 0.352 0.000 3.019 140 G HA2 0.481 4.441 3.960 -0.000 0.000 0.686 140 G HA3 0.481 4.441 3.960 -0.000 0.000 0.686 140 G C -0.123 174.910 174.900 0.222 0.000 1.056 140 G CA -0.079 45.151 45.100 0.218 0.000 0.774 140 G HN 2.730 nan 8.290 nan 0.000 0.583 141 G N 2.064 110.967 108.800 0.171 0.000 2.712 141 G HA2 0.302 4.262 3.960 -0.000 0.000 0.686 141 G HA3 0.302 4.262 3.960 -0.000 0.000 0.686 141 G C 0.724 175.733 174.900 0.180 0.000 1.321 141 G CA 0.493 45.682 45.100 0.149 0.000 0.813 141 G HN 2.066 nan 8.290 nan 0.000 0.599 142 D N -0.192 120.285 120.400 0.128 0.000 2.104 142 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 142 D C 2.401 178.818 176.300 0.195 0.000 0.994 142 D CA 2.943 57.027 54.000 0.139 0.000 0.830 142 D CB -1.190 39.660 40.800 0.083 0.000 0.959 142 D HN 1.140 nan 8.370 nan 0.000 0.452 143 T N -1.931 112.725 114.554 0.170 0.000 2.857 143 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 143 T C 2.312 177.129 174.700 0.195 0.000 1.048 143 T CA 1.368 63.566 62.100 0.163 0.000 1.139 143 T CB -1.036 67.919 68.868 0.144 0.000 0.874 143 T HN 0.265 nan 8.240 nan 0.000 0.455 144 G N 0.317 109.265 108.800 0.246 0.000 2.421 144 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 144 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 144 G C 1.286 176.362 174.900 0.294 0.000 1.171 144 G CA 0.553 45.820 45.100 0.278 0.000 0.775 144 G HN 0.479 nan 8.290 nan 0.000 0.543 145 F N 1.381 121.440 119.950 0.182 0.000 2.134 145 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 145 F C 2.693 178.533 175.800 0.066 0.000 1.097 145 F CA 1.703 59.788 58.000 0.142 0.000 1.264 145 F CB 0.206 39.282 39.000 0.127 0.000 1.001 145 F HN 0.060 nan 8.300 nan 0.000 0.479 146 E N 0.237 120.564 120.200 0.211 0.000 2.152 146 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 146 E C 2.056 178.652 176.600 -0.007 0.000 0.983 146 E CA 1.102 57.559 56.400 0.094 0.000 0.818 146 E CB -0.391 29.395 29.700 0.143 0.000 0.758 146 E HN 0.643 nan 8.360 nan 0.000 0.467 147 E N 1.449 121.661 120.200 0.020 0.000 2.047 147 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 147 E C 2.123 178.678 176.600 -0.075 0.000 0.987 147 E CA 1.200 57.596 56.400 -0.007 0.000 0.799 147 E CB 0.059 29.786 29.700 0.046 0.000 0.752 147 E HN 0.039 nan 8.360 nan 0.000 0.449 148 K N 0.310 120.637 120.400 -0.121 0.000 2.020 148 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 148 K C 2.073 178.501 176.600 -0.288 0.000 1.050 148 K CA 1.877 58.019 56.287 -0.243 0.000 0.929 148 K CB -0.040 32.207 32.500 -0.421 0.000 0.714 148 K HN 0.078 nan 8.250 nan 0.000 0.443 149 E N 0.824 120.807 120.200 -0.361 0.000 2.058 149 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 149 E C 2.020 178.526 176.600 -0.157 0.000 0.997 149 E CA 1.439 57.658 56.400 -0.302 0.000 0.801 149 E CB -0.055 29.456 29.700 -0.315 0.000 0.746 149 E HN 0.394 nan 8.360 nan 0.000 0.450 150 K N 0.293 120.627 120.400 -0.111 0.000 2.062 150 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 150 K C 2.292 178.873 176.600 -0.030 0.000 1.051 150 K CA 0.715 56.968 56.287 -0.057 0.000 0.941 150 K CB -0.037 32.435 32.500 -0.046 0.000 0.719 150 K HN -0.082 nan 8.250 nan 0.000 0.440 151 V N 2.007 121.887 119.914 -0.057 0.000 2.343 151 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 151 V C 2.194 178.282 176.094 -0.009 0.000 1.051 151 V CA 1.628 63.911 62.300 -0.027 0.000 1.036 151 V CB -0.367 31.403 31.823 -0.088 0.000 0.654 151 V HN 0.281 nan 8.190 nan 0.000 0.451 152 L N -0.454 120.717 121.223 -0.086 0.000 2.093 152 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 152 L C 2.561 179.376 176.870 -0.092 0.000 1.085 152 L CA 1.725 56.497 54.840 -0.112 0.000 0.755 152 L CB -0.500 41.464 42.059 -0.159 0.000 0.904 152 L HN 0.402 nan 8.230 nan 0.000 0.435 153 E N -0.086 120.077 120.200 -0.062 0.000 2.150 153 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 153 E C 2.073 178.666 176.600 -0.011 0.000 0.985 153 E CA 0.950 57.325 56.400 -0.042 0.000 0.814 153 E CB -0.003 29.680 29.700 -0.028 0.000 0.752 153 E HN 0.377 nan 8.360 nan 0.000 0.466 154 F N 1.044 120.926 119.950 -0.113 0.000 2.102 154 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 154 F C 1.742 177.465 175.800 -0.128 0.000 1.105 154 F CA 1.314 59.244 58.000 -0.117 0.000 1.239 154 F CB -0.235 38.687 39.000 -0.131 0.000 0.991 154 F HN -0.032 nan 8.300 nan 0.000 0.474 155 L N 0.196 121.190 121.223 -0.383 0.000 2.275 155 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 155 L C 2.326 178.993 176.870 -0.339 0.000 1.119 155 L CA 1.015 55.574 54.840 -0.468 0.000 0.790 155 L CB -0.645 41.255 42.059 -0.265 0.000 0.919 155 L HN 0.101 nan 8.230 nan 0.000 0.443 156 K N 0.110 120.367 120.400 -0.238 0.000 2.209 156 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 156 K C 1.943 178.434 176.600 -0.182 0.000 1.048 156 K CA 1.215 57.396 56.287 -0.176 0.000 0.940 156 K CB -0.265 32.160 32.500 -0.124 0.000 0.729 156 K HN 0.387 nan 8.250 nan 0.000 0.451 157 G N 0.867 109.523 108.800 -0.239 0.000 2.813 157 G HA2 0.013 3.973 3.960 -0.000 0.000 0.209 157 G HA3 0.013 3.973 3.960 -0.000 0.000 0.209 157 G C 0.443 175.206 174.900 -0.229 0.000 1.150 157 G CA -0.219 44.759 45.100 -0.203 0.000 0.785 157 G HN -0.017 nan 8.290 nan 0.000 0.535 158 V N 1.507 121.231 119.914 -0.316 0.000 2.655 158 V HA 0.038 4.158 4.120 -0.000 0.000 0.300 158 V C 0.273 176.319 176.094 -0.081 0.000 1.044 158 V CA -0.740 61.404 62.300 -0.259 0.000 1.095 158 V CB 1.316 32.915 31.823 -0.374 0.000 0.952 158 V HN 0.205 nan 8.190 nan 0.000 0.485 159 D N 3.927 124.335 120.400 0.014 0.000 2.412 159 D HA -0.002 4.638 4.640 -0.000 0.000 0.257 159 D C 1.328 177.669 176.300 0.069 0.000 1.217 159 D CA 0.206 54.233 54.000 0.044 0.000 0.897 159 D CB 0.999 41.839 40.800 0.065 0.000 1.132 159 D HN 0.725 nan 8.370 nan 0.000 0.493 160 Q N 3.415 123.227 119.800 0.019 0.000 2.364 160 Q HA -0.117 4.223 4.340 -0.000 0.000 0.207 160 Q C 0.931 176.930 176.000 -0.001 0.000 0.970 160 Q CA 0.705 56.517 55.803 0.014 0.000 0.888 160 Q CB 0.102 28.836 28.738 -0.007 0.000 0.951 160 Q HN 0.297 nan 8.270 nan 0.000 0.469 161 K N 0.437 120.830 120.400 -0.012 0.000 2.288 161 K HA 0.004 4.324 4.320 -0.000 0.000 0.201 161 K C 1.456 178.006 176.600 -0.084 0.000 1.048 161 K CA 0.677 56.942 56.287 -0.037 0.000 0.956 161 K CB 0.292 32.774 32.500 -0.030 0.000 0.746 161 K HN 0.231 nan 8.250 nan 0.000 0.461 162 K N -0.545 119.792 120.400 -0.106 0.000 2.350 162 K HA 0.194 4.514 4.320 -0.000 0.000 0.196 162 K C 0.408 176.642 176.600 -0.610 0.000 1.084 162 K CA 0.423 56.508 56.287 -0.337 0.000 0.967 162 K CB 0.511 32.829 32.500 -0.303 0.000 0.950 162 K HN -0.044 nan 8.250 nan 0.000 0.512 163 F N 0.492 120.416 119.950 -0.042 0.000 2.578 163 F HA 0.455 4.982 4.527 -0.000 0.000 0.311 163 F C -0.029 175.738 175.800 -0.056 0.000 1.094 163 F CA -1.002 56.968 58.000 -0.050 0.000 0.923 163 F CB 1.578 40.534 39.000 -0.073 0.000 1.230 163 F HN -0.303 nan 8.300 nan 0.000 0.450 164 I N 3.518 124.170 120.570 0.137 0.000 2.315 164 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 164 I C -0.877 175.255 176.117 0.025 0.000 1.006 164 I CA -0.734 60.600 61.300 0.057 0.000 1.265 164 I CB 1.130 39.156 38.000 0.043 0.000 1.387 164 I HN 0.204 nan 8.210 nan 0.000 0.475 165 V N 6.909 126.809 119.914 -0.022 0.000 2.350 165 V HA 0.295 4.415 4.120 -0.000 0.000 0.285 165 V C -0.119 175.923 176.094 -0.086 0.000 1.014 165 V CA -0.547 61.706 62.300 -0.079 0.000 0.831 165 V CB 1.298 33.048 31.823 -0.120 0.000 1.000 165 V HN 0.712 nan 8.190 nan 0.000 0.433 166 Q N 4.919 124.655 119.800 -0.106 0.000 2.316 166 Q HA 0.557 4.897 4.340 -0.000 0.000 0.264 166 Q C -0.658 175.264 176.000 -0.129 0.000 0.987 166 Q CA -0.752 54.989 55.803 -0.104 0.000 0.852 166 Q CB 2.031 30.707 28.738 -0.103 0.000 1.287 166 Q HN 0.725 nan 8.270 nan 0.000 0.448 167 R N 2.159 122.591 120.500 -0.113 0.000 2.514 167 R HA 0.499 4.839 4.340 -0.000 0.000 0.301 167 R C -1.289 174.938 176.300 -0.123 0.000 0.962 167 R CA -0.217 55.810 56.100 -0.122 0.000 0.882 167 R CB 1.771 32.000 30.300 -0.119 0.000 1.143 167 R HN 0.591 nan 8.270 nan 0.000 0.452 168 T N 2.660 117.132 114.554 -0.137 0.000 2.807 168 T HA 0.289 4.639 4.350 -0.000 0.000 0.279 168 T C -1.371 173.175 174.700 -0.257 0.000 0.993 168 T CA -0.568 61.417 62.100 -0.191 0.000 0.970 168 T CB 1.408 70.186 68.868 -0.150 0.000 0.950 168 T HN 0.476 nan 8.240 nan 0.000 0.441 169 D N 1.376 121.552 120.400 -0.373 0.000 2.990 169 D HA 0.368 5.008 4.640 -0.000 0.000 0.227 169 D C -1.451 174.596 176.300 -0.421 0.000 1.249 169 D CA -0.698 53.133 54.000 -0.281 0.000 0.891 169 D CB 1.064 41.787 40.800 -0.128 0.000 1.647 169 D HN 0.294 nan 8.370 nan 0.000 0.530 170 F N 3.931 123.899 119.950 0.030 0.000 2.334 170 F HA 0.276 4.803 4.527 -0.000 0.000 0.365 170 F C 1.762 177.583 175.800 0.035 0.000 1.124 170 F CA -0.687 57.330 58.000 0.028 0.000 1.166 170 F CB 0.490 39.502 39.000 0.021 0.000 1.355 170 F HN 0.373 nan 8.300 nan 0.000 0.532 171 I N -0.343 120.306 120.570 0.131 0.000 3.419 171 I HA -0.024 4.146 4.170 -0.000 0.000 0.286 171 I C 1.520 177.694 176.117 0.095 0.000 1.268 171 I CA 0.572 61.926 61.300 0.091 0.000 1.414 171 I CB -0.133 37.892 38.000 0.041 0.000 1.074 171 I HN 0.458 nan 8.210 nan 0.000 0.457 172 N N 0.961 119.726 118.700 0.109 0.000 2.280 172 N HA 0.033 4.773 4.740 -0.000 0.000 0.192 172 N C 0.170 175.726 175.510 0.077 0.000 1.109 172 N CA -0.099 53.000 53.050 0.082 0.000 0.855 172 N CB -0.003 38.527 38.487 0.071 0.000 0.974 172 N HN 0.553 nan 8.380 nan 0.000 0.482 173 Q N 0.432 120.291 119.800 0.098 0.000 2.235 173 Q HA 0.620 4.960 4.340 -0.000 0.000 0.250 173 Q C -0.344 175.695 176.000 0.065 0.000 0.909 173 Q CA -0.672 55.172 55.803 0.068 0.000 0.910 173 Q CB 1.826 30.602 28.738 0.063 0.000 1.223 173 Q HN 0.329 nan 8.270 nan 0.000 0.432 174 A N 2.214 125.058 122.820 0.040 0.000 2.274 174 A HA 0.367 4.687 4.320 -0.000 0.000 0.297 174 A C 0.253 177.848 177.584 0.019 0.000 1.191 174 A CA -0.243 51.816 52.037 0.037 0.000 0.889 174 A CB 0.301 19.317 19.000 0.027 0.000 1.294 174 A HN 0.916 nan 8.150 nan 0.000 0.506 175 N N -2.252 116.456 118.700 0.013 0.000 2.738 175 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 175 N C -0.232 175.235 175.510 -0.073 0.000 1.047 175 N CA 0.807 53.849 53.050 -0.013 0.000 0.707 175 N CB -2.208 36.273 38.487 -0.009 0.000 0.937 175 N HN 1.304 nan 8.380 nan 0.000 0.545 176 C N -1.738 117.501 119.300 -0.103 0.000 3.004 176 C HA -0.142 4.318 4.460 -0.000 0.000 0.267 176 C C -1.812 172.949 174.990 -0.381 0.000 1.211 176 C CA -0.245 58.532 59.018 -0.401 0.000 2.485 176 C CB -1.961 25.362 27.740 -0.696 0.000 1.539 176 C HN 0.502 nan 8.230 nan 0.000 0.462 177 P HA 0.286 nan 4.420 nan 0.000 0.271 177 P C -2.098 175.220 177.300 0.029 0.000 1.220 177 P CA -0.784 62.305 63.100 -0.017 0.000 0.768 177 P CB 0.189 31.953 31.700 0.108 0.000 0.848 178 P HA 0.146 nan 4.420 nan 0.000 0.266 178 P C -0.007 177.330 177.300 0.062 0.000 1.195 178 P CA 0.531 63.550 63.100 -0.135 0.000 0.768 178 P CB 0.356 31.718 31.700 -0.563 0.000 0.838 179 I N 2.793 123.409 120.570 0.076 0.000 2.392 179 I HA 0.268 4.438 4.170 -0.000 0.000 0.295 179 I C 0.022 176.127 176.117 -0.020 0.000 0.985 179 I CA -0.938 60.388 61.300 0.043 0.000 1.221 179 I CB 1.297 39.296 38.000 -0.002 0.000 1.366 179 I HN 0.169 nan 8.210 nan 0.000 0.467 180 L N 8.153 129.362 121.223 -0.024 0.000 2.282 180 L HA 0.535 4.875 4.340 -0.000 0.000 0.288 180 L C -0.759 176.055 176.870 -0.093 0.000 1.033 180 L CA -0.227 54.590 54.840 -0.038 0.000 0.807 180 L CB 1.445 43.505 42.059 0.002 0.000 1.209 180 L HN 0.273 nan 8.230 nan 0.000 0.423 181 V N 4.578 124.430 119.914 -0.104 0.000 2.417 181 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 181 V C -0.498 175.490 176.094 -0.176 0.000 1.024 181 V CA -0.528 61.688 62.300 -0.141 0.000 0.861 181 V CB 1.453 33.195 31.823 -0.135 0.000 0.985 181 V HN 0.876 nan 8.190 nan 0.000 0.436 182 C N 6.406 125.563 119.300 -0.238 0.000 2.298 182 C HA 0.639 5.099 4.460 -0.000 0.000 0.323 182 C C 0.086 174.954 174.990 -0.204 0.000 1.284 182 C CA -0.717 58.124 59.018 -0.296 0.000 1.577 182 C CB 0.010 27.422 27.740 -0.547 0.000 2.249 182 C HN 0.716 nan 8.230 nan 0.000 0.497 183 I N 3.079 123.552 120.570 -0.162 0.000 2.339 183 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 183 I C 0.105 176.197 176.117 -0.042 0.000 0.994 183 I CA 0.072 61.316 61.300 -0.094 0.000 1.191 183 I CB 0.863 38.786 38.000 -0.129 0.000 1.343 183 I HN 0.623 nan 8.210 nan 0.000 0.458 184 E N 6.808 127.031 120.200 0.038 0.000 2.176 184 E HA 0.253 4.603 4.350 -0.000 0.000 0.267 184 E C -0.896 175.803 176.600 0.165 0.000 0.893 184 E CA -0.921 55.513 56.400 0.057 0.000 0.761 184 E CB 1.612 31.333 29.700 0.034 0.000 1.133 184 E HN 0.437 nan 8.360 nan 0.000 0.409 185 K N 5.840 126.325 120.400 0.141 0.000 2.339 185 K HA 0.227 4.547 4.320 -0.000 0.000 0.286 185 K C -0.013 176.508 176.600 -0.132 0.000 1.050 185 K CA -0.170 56.033 56.287 -0.141 0.000 0.956 185 K CB 0.324 32.764 32.500 -0.100 0.000 0.990 185 K HN 0.507 nan 8.250 nan 0.000 0.475 186 I N 0.000 120.430 120.570 -0.234 0.000 2.984 186 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 186 I CA 0.000 61.227 61.300 -0.121 0.000 1.566 186 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494