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 3kp3_1_A DATA FIRST_RESID 4 DATA SEQUENCE RIEDHISFLE KFINDVNTLT AKLLKDLQTE YGISAEQSHV LNMLSIEALT DATA SEQUENCE VGQITEKQGV NKAAVSRRVK KLLNAELVKL XXXXXXXXXX XXIIKLSNKG DATA SEQUENCE KKYIKERKAI MSHIASDMTS DFDSKEIEKV RQVLEIIDYR IQSYTSKL 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.307 176.300 0.011 0.000 0.893 4 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 4 R CB 0.000 30.307 30.300 0.012 0.000 0.687 5 I N 1.689 122.284 120.570 0.041 0.000 3.645 5 I HA 0.079 4.249 4.170 -0.000 0.000 0.300 5 I C 2.063 178.225 176.117 0.076 0.000 1.260 5 I CA 0.645 62.000 61.300 0.092 0.000 1.365 5 I CB -0.753 37.299 38.000 0.086 0.000 1.077 5 I HN 0.297 nan 8.210 nan 0.000 0.439 6 E N 2.080 122.302 120.200 0.036 0.000 2.160 6 E HA -0.315 4.035 4.350 -0.000 0.000 0.195 6 E C 1.702 178.319 176.600 0.029 0.000 0.991 6 E CA 1.866 58.285 56.400 0.032 0.000 0.810 6 E CB 0.019 29.728 29.700 0.016 0.000 0.742 6 E HN 0.413 nan 8.360 nan 0.000 0.466 7 D N 0.134 120.523 120.400 -0.019 0.000 2.097 7 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 7 D C 1.890 178.176 176.300 -0.024 0.000 0.989 7 D CA 1.426 55.386 54.000 -0.067 0.000 0.827 7 D CB -0.230 40.458 40.800 -0.186 0.000 0.966 7 D HN 0.306 nan 8.370 nan 0.000 0.456 8 H N -0.185 118.923 119.070 0.063 0.000 2.421 8 H HA -0.039 4.516 4.556 -0.000 0.000 0.298 8 H C 2.349 177.764 175.328 0.145 0.000 1.087 8 H CA 1.048 57.160 56.048 0.108 0.000 1.330 8 H CB -0.183 29.619 29.762 0.066 0.000 1.388 8 H HN 0.329 nan 8.280 nan 0.000 0.526 9 I N 0.154 120.846 120.570 0.203 0.000 2.202 9 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 9 I C 2.442 178.630 176.117 0.118 0.000 1.091 9 I CA 0.944 62.322 61.300 0.129 0.000 1.368 9 I CB -0.306 37.740 38.000 0.077 0.000 1.058 9 I HN 0.050 nan 8.210 nan 0.000 0.410 10 S N 0.941 116.710 115.700 0.115 0.000 2.374 10 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 10 S C 1.862 176.553 174.600 0.152 0.000 1.037 10 S CA 1.693 59.955 58.200 0.104 0.000 1.024 10 S CB -0.541 62.712 63.200 0.088 0.000 0.861 10 S HN 0.419 nan 8.310 nan 0.000 0.456 11 F N 2.160 122.146 119.950 0.060 0.000 2.084 11 F HA -0.014 4.514 4.527 0.000 0.000 0.296 11 F C 1.945 177.820 175.800 0.126 0.000 1.111 11 F CA 0.833 58.884 58.000 0.084 0.000 1.224 11 F CB -0.807 38.240 39.000 0.079 0.000 0.991 11 F HN 0.121 nan 8.300 nan 0.000 0.471 12 L N 1.147 122.362 121.223 -0.012 0.000 2.021 12 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 12 L C 2.307 179.143 176.870 -0.057 0.000 1.074 12 L CA 2.170 56.961 54.840 -0.082 0.000 0.760 12 L CB -1.017 41.066 42.059 0.039 0.000 0.889 12 L HN 0.297 nan 8.230 nan 0.000 0.433 13 E N -0.514 119.673 120.200 -0.022 0.000 2.051 13 E HA -0.314 4.036 4.350 -0.000 0.000 0.192 13 E C 2.181 178.749 176.600 -0.054 0.000 0.991 13 E CA 1.605 57.990 56.400 -0.025 0.000 0.799 13 E CB -0.285 29.413 29.700 -0.003 0.000 0.748 13 E HN 0.534 nan 8.360 nan 0.000 0.449 14 K N 0.748 121.116 120.400 -0.053 0.000 2.026 14 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 14 K C 2.095 178.629 176.600 -0.111 0.000 1.048 14 K CA 1.229 57.484 56.287 -0.052 0.000 0.929 14 K CB -0.317 32.195 32.500 0.020 0.000 0.713 14 K HN 0.032 nan 8.250 nan 0.000 0.439 15 F N 1.483 121.188 119.950 -0.408 0.000 2.126 15 F HA -0.170 4.359 4.527 0.003 0.000 0.299 15 F C 1.670 177.339 175.800 -0.219 0.000 1.096 15 F CA 1.434 59.187 58.000 -0.413 0.000 1.255 15 F CB -0.143 38.427 39.000 -0.716 0.000 0.997 15 F HN 0.023 nan 8.300 nan 0.000 0.479 16 I N 0.350 120.765 120.570 -0.257 0.000 2.163 16 I HA -0.335 3.835 4.170 -0.000 0.000 0.240 16 I C 2.346 178.320 176.117 -0.239 0.000 1.081 16 I CA 1.522 62.658 61.300 -0.272 0.000 1.353 16 I CB -0.698 37.241 38.000 -0.102 0.000 1.054 16 I HN 0.191 nan 8.210 nan 0.000 0.407 17 N N 0.841 119.449 118.700 -0.154 0.000 2.060 17 N HA -0.245 4.495 4.740 -0.000 0.000 0.195 17 N C 1.304 176.733 175.510 -0.134 0.000 1.028 17 N CA 1.958 54.940 53.050 -0.114 0.000 0.861 17 N CB -0.285 38.159 38.487 -0.072 0.000 1.029 17 N HN 0.367 nan 8.380 nan 0.000 0.428 18 D N 0.526 120.825 120.400 -0.170 0.000 2.178 18 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 18 D C 2.098 178.273 176.300 -0.208 0.000 0.974 18 D CA 0.417 54.322 54.000 -0.159 0.000 0.841 18 D CB -0.333 40.385 40.800 -0.138 0.000 0.953 18 D HN 0.057 nan 8.370 nan 0.000 0.478 19 V N 1.673 121.385 119.914 -0.337 0.000 2.358 19 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 19 V C 2.029 178.021 176.094 -0.169 0.000 1.047 19 V CA 1.392 63.506 62.300 -0.311 0.000 1.035 19 V CB -0.359 31.203 31.823 -0.434 0.000 0.658 19 V HN 0.176 nan 8.190 nan 0.000 0.452 20 N N 0.082 118.696 118.700 -0.145 0.000 2.106 20 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 20 N C 1.905 177.377 175.510 -0.063 0.000 1.029 20 N CA 1.977 54.977 53.050 -0.084 0.000 0.848 20 N CB -0.830 37.611 38.487 -0.077 0.000 1.007 20 N HN 0.443 nan 8.380 nan 0.000 0.423 21 T N 2.525 117.038 114.554 -0.069 0.000 2.607 21 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 21 T C 2.053 176.730 174.700 -0.039 0.000 1.049 21 T CA 1.105 63.177 62.100 -0.047 0.000 1.162 21 T CB -0.613 68.228 68.868 -0.045 0.000 0.863 21 T HN 0.109 nan 8.240 nan 0.000 0.424 22 L N 1.097 122.289 121.223 -0.052 0.000 1.990 22 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 22 L C 2.527 179.380 176.870 -0.029 0.000 1.072 22 L CA 2.075 56.892 54.840 -0.039 0.000 0.755 22 L CB -1.308 40.720 42.059 -0.052 0.000 0.889 22 L HN 0.258 nan 8.230 nan 0.000 0.432 23 T N -0.086 114.445 114.554 -0.037 0.000 2.746 23 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 23 T C 1.914 176.611 174.700 -0.006 0.000 1.039 23 T CA 1.378 63.465 62.100 -0.023 0.000 1.142 23 T CB -0.715 68.140 68.868 -0.022 0.000 0.866 23 T HN 0.536 nan 8.240 nan 0.000 0.444 24 A N 1.268 124.085 122.820 -0.005 0.000 1.972 24 A HA -0.104 4.215 4.320 -0.000 0.000 0.219 24 A C 2.268 179.856 177.584 0.007 0.000 1.169 24 A CA 1.834 53.874 52.037 0.006 0.000 0.635 24 A CB -0.442 18.556 19.000 -0.003 0.000 0.810 24 A HN 0.375 nan 8.150 nan 0.000 0.446 25 K N -0.590 119.810 120.400 0.000 0.000 2.076 25 K HA 0.187 4.507 4.320 -0.000 0.000 0.204 25 K C 1.695 178.301 176.600 0.009 0.000 1.051 25 K CA 0.767 57.057 56.287 0.004 0.000 0.949 25 K CB -0.263 32.237 32.500 0.000 0.000 0.726 25 K HN 0.437 nan 8.250 nan 0.000 0.443 26 L N 0.297 121.523 121.223 0.005 0.000 2.291 26 L HA -0.037 4.302 4.340 -0.000 0.000 0.214 26 L C 1.422 178.298 176.870 0.011 0.000 1.120 26 L CA 0.698 55.542 54.840 0.006 0.000 0.799 26 L CB 0.049 42.107 42.059 -0.002 0.000 0.925 26 L HN 0.188 nan 8.230 nan 0.000 0.446 27 L N -1.664 119.570 121.223 0.018 0.000 2.590 27 L HA 0.022 4.362 4.340 -0.000 0.000 0.227 27 L C 2.156 179.062 176.870 0.060 0.000 1.099 27 L CA -0.190 54.672 54.840 0.037 0.000 0.872 27 L CB -0.094 41.989 42.059 0.040 0.000 1.088 27 L HN 0.044 nan 8.230 nan 0.000 0.479 28 K N 1.473 121.900 120.400 0.044 0.000 2.049 28 K HA -0.274 4.046 4.320 -0.000 0.000 0.219 28 K C 1.566 178.200 176.600 0.057 0.000 1.056 28 K CA 2.342 58.656 56.287 0.044 0.000 0.946 28 K CB -0.273 32.245 32.500 0.030 0.000 0.723 28 K HN 0.295 nan 8.250 nan 0.000 0.453 29 D N -0.404 120.030 120.400 0.057 0.000 2.178 29 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 29 D C 1.946 178.312 176.300 0.109 0.000 0.974 29 D CA 1.019 55.060 54.000 0.067 0.000 0.841 29 D CB -0.042 40.790 40.800 0.054 0.000 0.953 29 D HN 0.151 nan 8.370 nan 0.000 0.478 30 L N 1.210 122.512 121.223 0.133 0.000 2.056 30 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 30 L C 2.276 179.308 176.870 0.270 0.000 1.078 30 L CA 1.574 56.550 54.840 0.227 0.000 0.749 30 L CB -0.357 41.812 42.059 0.183 0.000 0.901 30 L HN -0.108 nan 8.230 nan 0.000 0.433 31 Q N -1.570 118.337 119.800 0.179 0.000 2.291 31 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 31 Q C 1.785 177.836 176.000 0.085 0.000 0.976 31 Q CA 1.857 57.719 55.803 0.099 0.000 0.875 31 Q CB -0.085 28.696 28.738 0.072 0.000 0.927 31 Q HN 0.550 nan 8.270 nan 0.000 0.450 32 T N 0.332 114.944 114.554 0.098 0.000 2.814 32 T HA -0.114 4.235 4.350 -0.000 0.000 0.254 32 T C 1.552 176.302 174.700 0.084 0.000 1.037 32 T CA 0.668 62.810 62.100 0.069 0.000 1.143 32 T CB -0.144 68.755 68.868 0.052 0.000 0.866 32 T HN 0.287 nan 8.240 nan 0.000 0.431 33 E N -0.078 120.197 120.200 0.126 0.000 2.233 33 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 33 E C 1.462 178.078 176.600 0.026 0.000 1.004 33 E CA 1.330 57.787 56.400 0.095 0.000 0.819 33 E CB -0.058 29.735 29.700 0.153 0.000 0.738 33 E HN 0.588 nan 8.360 nan 0.000 0.478 34 Y N -1.110 119.181 120.300 -0.014 0.000 2.479 34 Y HA 0.227 4.777 4.550 0.000 0.000 0.283 34 Y C 1.441 177.295 175.900 -0.078 0.000 1.109 34 Y CA 0.864 58.928 58.100 -0.060 0.000 1.239 34 Y CB 0.979 39.348 38.460 -0.153 0.000 1.108 34 Y HN 0.132 nan 8.280 nan 0.000 0.548 35 G N 1.299 110.144 108.800 0.075 0.000 2.392 35 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 35 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 35 G C -0.238 174.657 174.900 -0.008 0.000 1.097 35 G CA 0.103 45.214 45.100 0.017 0.000 0.840 35 G HN 0.398 nan 8.290 nan 0.000 0.492 36 I N -2.690 117.866 120.570 -0.024 0.000 3.174 36 I HA 0.927 5.096 4.170 -0.000 0.000 0.313 36 I C 0.266 176.367 176.117 -0.027 0.000 1.155 36 I CA -0.947 60.322 61.300 -0.052 0.000 0.977 36 I CB 2.078 39.999 38.000 -0.132 0.000 1.248 36 I HN 0.363 nan 8.210 nan 0.000 0.453 37 S N 1.597 117.285 115.700 -0.020 0.000 2.690 37 S HA 0.678 5.147 4.470 -0.000 0.000 0.291 37 S C 1.010 175.617 174.600 0.011 0.000 1.138 37 S CA -0.170 58.029 58.200 -0.001 0.000 1.013 37 S CB 1.722 64.921 63.200 -0.001 0.000 1.053 37 S HN 1.021 nan 8.310 nan 0.000 0.539 38 A N 1.238 124.073 122.820 0.026 0.000 1.917 38 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 38 A C 2.126 179.748 177.584 0.064 0.000 1.182 38 A CA 1.669 53.737 52.037 0.052 0.000 0.633 38 A CB -0.994 18.030 19.000 0.040 0.000 0.819 38 A HN 0.883 nan 8.150 nan 0.000 0.448 39 E N 0.096 120.316 120.200 0.032 0.000 2.033 39 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 39 E C 2.164 178.795 176.600 0.052 0.000 1.011 39 E CA 1.802 58.221 56.400 0.032 0.000 0.815 39 E CB -0.627 29.077 29.700 0.007 0.000 0.755 39 E HN 0.834 nan 8.360 nan 0.000 0.451 40 Q N 0.320 120.133 119.800 0.022 0.000 2.170 40 Q HA -0.085 4.255 4.340 -0.000 0.000 0.203 40 Q C 2.284 178.290 176.000 0.009 0.000 0.976 40 Q CA 1.330 57.136 55.803 0.005 0.000 0.858 40 Q CB -0.183 28.538 28.738 -0.028 0.000 0.907 40 Q HN 0.086 nan 8.270 nan 0.000 0.433 41 S N -0.183 115.534 115.700 0.028 0.000 2.406 41 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 41 S C 1.704 176.373 174.600 0.115 0.000 1.020 41 S CA 0.977 59.220 58.200 0.071 0.000 0.965 41 S CB -0.107 63.166 63.200 0.121 0.000 0.798 41 S HN 0.467 nan 8.310 nan 0.000 0.488 42 H N 0.321 119.410 119.070 0.031 0.000 2.423 42 H HA 0.082 4.638 4.556 -0.000 0.000 0.297 42 H C 1.873 177.214 175.328 0.021 0.000 1.075 42 H CA 1.603 57.665 56.048 0.023 0.000 1.342 42 H CB -0.151 29.615 29.762 0.008 0.000 1.395 42 H HN 0.232 nan 8.280 nan 0.000 0.530 43 V N 0.516 120.492 119.914 0.104 0.000 2.287 43 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 43 V C 2.444 178.546 176.094 0.014 0.000 1.053 43 V CA 1.872 64.203 62.300 0.052 0.000 1.027 43 V CB -0.587 31.260 31.823 0.040 0.000 0.646 43 V HN 0.427 nan 8.190 nan 0.000 0.447 44 L N 0.067 121.303 121.223 0.022 0.000 2.131 44 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 44 L C 2.416 179.288 176.870 0.002 0.000 1.092 44 L CA 1.443 56.303 54.840 0.034 0.000 0.759 44 L CB -0.780 41.340 42.059 0.103 0.000 0.903 44 L HN 0.388 nan 8.230 nan 0.000 0.435 45 N N 0.366 119.034 118.700 -0.053 0.000 2.331 45 N HA -0.071 4.669 4.740 -0.000 0.000 0.180 45 N C 1.690 177.130 175.510 -0.117 0.000 1.019 45 N CA 1.002 53.979 53.050 -0.122 0.000 0.881 45 N CB 0.105 38.447 38.487 -0.243 0.000 0.972 45 N HN 0.377 nan 8.380 nan 0.000 0.435 46 M N -0.222 119.318 119.600 -0.099 0.000 2.618 46 M HA 0.065 4.545 4.480 -0.000 0.000 0.240 46 M C 1.057 177.343 176.300 -0.025 0.000 1.123 46 M CA 0.479 55.747 55.300 -0.054 0.000 1.060 46 M CB 0.354 32.944 32.600 -0.016 0.000 1.535 46 M HN 0.021 nan 8.290 nan 0.000 0.507 47 L N -0.979 120.231 121.223 -0.022 0.000 2.817 47 L HA 0.090 4.429 4.340 -0.000 0.000 0.248 47 L C 2.364 179.228 176.870 -0.011 0.000 1.133 47 L CA 0.064 54.899 54.840 -0.008 0.000 0.935 47 L CB 0.204 42.264 42.059 0.002 0.000 1.266 47 L HN 0.256 nan 8.230 nan 0.000 0.535 48 S N 0.481 116.167 115.700 -0.024 0.000 2.428 48 S HA -0.106 4.364 4.470 -0.000 0.000 0.230 48 S C 1.853 176.438 174.600 -0.025 0.000 1.014 48 S CA 0.848 59.032 58.200 -0.028 0.000 0.957 48 S CB -0.399 62.771 63.200 -0.050 0.000 0.784 48 S HN 0.527 nan 8.310 nan 0.000 0.499 49 I N -0.127 120.428 120.570 -0.026 0.000 2.480 49 I HA 0.219 4.389 4.170 -0.000 0.000 0.251 49 I C 1.148 177.259 176.117 -0.009 0.000 1.124 49 I CA 0.504 61.793 61.300 -0.018 0.000 1.444 49 I CB -0.299 37.689 38.000 -0.019 0.000 1.098 49 I HN 0.574 nan 8.210 nan 0.000 0.428 50 E N 1.381 121.576 120.200 -0.007 0.000 1.793 50 E HA 0.700 5.050 4.350 -0.000 0.000 0.166 50 E C -0.920 175.680 176.600 0.000 0.000 1.568 50 E CA -0.695 55.703 56.400 -0.002 0.000 0.994 50 E CB 0.659 30.359 29.700 0.000 0.000 1.898 50 E HN 0.088 nan 8.360 nan 0.000 0.595 51 A N -0.115 122.707 122.820 0.003 0.000 2.373 51 A HA 0.926 5.245 4.320 -0.000 0.000 0.291 51 A C -1.216 176.371 177.584 0.005 0.000 1.171 51 A CA -0.330 51.710 52.037 0.004 0.000 0.922 51 A CB 0.707 19.710 19.000 0.005 0.000 1.400 51 A HN 0.963 nan 8.150 nan 0.000 0.474 52 L N -3.516 117.711 121.223 0.006 0.000 3.076 52 L HA 0.572 4.912 4.340 -0.000 0.000 0.240 52 L C -0.139 176.736 176.870 0.008 0.000 0.982 52 L CA -0.039 54.805 54.840 0.008 0.000 1.030 52 L CB 0.297 42.362 42.059 0.009 0.000 1.560 52 L HN 1.067 nan 8.230 nan 0.000 0.432 53 T N -1.281 113.278 114.554 0.007 0.000 2.973 53 T HA 0.691 5.041 4.350 -0.000 0.000 0.308 53 T C 1.148 175.853 174.700 0.008 0.000 1.177 53 T CA 0.327 62.431 62.100 0.007 0.000 0.938 53 T CB 0.475 69.346 68.868 0.006 0.000 1.791 53 T HN 0.615 nan 8.240 nan 0.000 0.581 54 V N 0.804 120.723 119.914 0.007 0.000 2.283 54 V HA 0.172 4.292 4.120 -0.000 0.000 0.239 54 V C 3.142 179.241 176.094 0.008 0.000 1.035 54 V CA 1.636 63.941 62.300 0.007 0.000 1.018 54 V CB -1.862 29.965 31.823 0.006 0.000 0.658 54 V HN 1.034 nan 8.190 nan 0.000 0.459 55 G N -0.691 108.113 108.800 0.007 0.000 2.517 55 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.222 55 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.222 55 G C 1.506 176.411 174.900 0.009 0.000 1.109 55 G CA 1.199 46.303 45.100 0.007 0.000 0.746 55 G HN 0.599 nan 8.290 nan 0.000 0.576 56 Q N -0.575 119.231 119.800 0.010 0.000 2.008 56 Q HA 0.155 4.495 4.340 -0.000 0.000 0.196 56 Q C 2.510 178.520 176.000 0.015 0.000 0.973 56 Q CA 0.969 56.778 55.803 0.012 0.000 0.826 56 Q CB -0.191 28.554 28.738 0.011 0.000 0.894 56 Q HN 0.542 nan 8.270 nan 0.000 0.439 57 I N 0.500 121.080 120.570 0.017 0.000 2.454 57 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 57 I C 1.223 177.353 176.117 0.022 0.000 1.156 57 I CA 1.176 62.490 61.300 0.023 0.000 1.433 57 I CB 0.113 38.127 38.000 0.024 0.000 1.082 57 I HN 0.185 nan 8.210 nan 0.000 0.432 58 T N 0.069 114.632 114.554 0.015 0.000 3.055 58 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 58 T C 1.642 176.348 174.700 0.010 0.000 1.111 58 T CA 0.868 62.974 62.100 0.011 0.000 1.118 58 T CB 0.007 68.880 68.868 0.008 0.000 0.909 58 T HN 0.481 nan 8.240 nan 0.000 0.501 59 E N 0.842 121.050 120.200 0.012 0.000 2.110 59 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 59 E C 2.050 178.658 176.600 0.014 0.000 0.950 59 E CA 0.239 56.646 56.400 0.011 0.000 0.840 59 E CB 0.249 29.955 29.700 0.010 0.000 0.809 59 E HN 0.257 nan 8.360 nan 0.000 0.465 60 K N 0.685 121.097 120.400 0.019 0.000 2.009 60 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 60 K C 2.269 178.885 176.600 0.025 0.000 1.049 60 K CA 1.456 57.758 56.287 0.024 0.000 0.929 60 K CB -0.148 32.371 32.500 0.031 0.000 0.714 60 K HN 0.179 nan 8.250 nan 0.000 0.440 61 Q N -0.983 118.834 119.800 0.029 0.000 2.046 61 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 61 Q C 1.433 177.434 176.000 0.002 0.000 0.975 61 Q CA 1.377 57.190 55.803 0.015 0.000 0.836 61 Q CB 0.102 28.850 28.738 0.016 0.000 0.896 61 Q HN 0.652 nan 8.270 nan 0.000 0.428 62 G N 0.125 108.929 108.800 0.006 0.000 2.176 62 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 62 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 62 G C 0.371 175.270 174.900 -0.002 0.000 0.979 62 G CA 0.317 45.418 45.100 0.002 0.000 0.641 62 G HN 0.226 nan 8.290 nan 0.000 0.530 63 V N 0.655 120.565 119.914 -0.006 0.000 3.237 63 V HA 0.219 4.339 4.120 -0.000 0.000 0.305 63 V C 1.484 177.576 176.094 -0.005 0.000 1.096 63 V CA -0.162 62.132 62.300 -0.009 0.000 1.130 63 V CB 0.778 32.591 31.823 -0.016 0.000 1.048 63 V HN 0.580 nan 8.190 nan 0.000 0.484 64 N N 1.468 120.165 118.700 -0.006 0.000 1.794 64 N HA -0.195 4.545 4.740 -0.000 0.000 0.324 64 N C 1.277 176.786 175.510 -0.002 0.000 1.301 64 N CA 0.378 53.426 53.050 -0.004 0.000 0.798 64 N CB 0.464 38.948 38.487 -0.005 0.000 1.038 64 N HN 0.822 nan 8.380 nan 0.000 0.506 65 K N 4.021 124.420 120.400 -0.000 0.000 2.052 65 K HA -0.282 4.038 4.320 -0.000 0.000 0.215 65 K C 1.827 178.428 176.600 0.001 0.000 1.053 65 K CA 2.126 58.413 56.287 0.001 0.000 0.934 65 K CB -0.630 31.870 32.500 0.001 0.000 0.717 65 K HN 0.549 nan 8.250 nan 0.000 0.450 66 A N 1.377 124.197 122.820 -0.000 0.000 1.877 66 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 66 A C 2.603 180.187 177.584 -0.001 0.000 1.186 66 A CA 2.233 54.270 52.037 -0.000 0.000 0.620 66 A CB -1.295 17.704 19.000 -0.001 0.000 0.822 66 A HN 0.498 nan 8.150 nan 0.000 0.443 67 A N -0.521 122.298 122.820 -0.002 0.000 1.884 67 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 67 A C 2.235 179.819 177.584 0.000 0.000 1.197 67 A CA 2.165 54.200 52.037 -0.002 0.000 0.637 67 A CB -1.248 17.749 19.000 -0.005 0.000 0.827 67 A HN 0.517 nan 8.150 nan 0.000 0.450 68 V N -0.367 119.548 119.914 0.002 0.000 2.469 68 V HA -0.228 3.892 4.120 -0.000 0.000 0.251 68 V C 2.827 178.924 176.094 0.006 0.000 1.064 68 V CA 2.376 64.680 62.300 0.007 0.000 1.066 68 V CB -0.622 31.206 31.823 0.008 0.000 0.667 68 V HN 0.716 nan 8.190 nan 0.000 0.461 69 S N 0.429 116.132 115.700 0.004 0.000 2.345 69 S HA -0.207 4.263 4.470 -0.000 0.000 0.219 69 S C 2.251 176.852 174.600 0.002 0.000 1.031 69 S CA 1.593 59.794 58.200 0.003 0.000 0.984 69 S CB -0.307 62.894 63.200 0.002 0.000 0.874 69 S HN 0.734 nan 8.310 nan 0.000 0.451 70 R N 0.643 121.143 120.500 0.000 0.000 2.127 70 R HA -0.055 4.285 4.340 -0.000 0.000 0.238 70 R C 2.251 178.550 176.300 -0.001 0.000 1.134 70 R CA 1.618 57.718 56.100 -0.001 0.000 0.975 70 R CB -0.497 29.802 30.300 -0.002 0.000 0.865 70 R HN 0.345 nan 8.270 nan 0.000 0.447 71 R N 0.662 121.162 120.500 0.000 0.000 2.093 71 R HA 0.031 4.371 4.340 -0.000 0.000 0.224 71 R C 2.392 178.692 176.300 -0.001 0.000 1.101 71 R CA 1.058 57.157 56.100 -0.000 0.000 0.979 71 R CB -0.211 30.091 30.300 0.003 0.000 0.877 71 R HN 0.032 nan 8.270 nan 0.000 0.441 72 V N 1.602 121.518 119.914 0.002 0.000 2.255 72 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 72 V C 2.297 178.390 176.094 -0.000 0.000 1.051 72 V CA 1.854 64.155 62.300 0.002 0.000 1.018 72 V CB -0.394 31.432 31.823 0.004 0.000 0.641 72 V HN 0.275 nan 8.190 nan 0.000 0.445 73 K N -0.314 120.086 120.400 -0.001 0.000 2.152 73 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 73 K C 2.172 178.770 176.600 -0.004 0.000 1.048 73 K CA 1.315 57.601 56.287 -0.002 0.000 0.933 73 K CB -0.051 32.448 32.500 -0.001 0.000 0.721 73 K HN 0.401 nan 8.250 nan 0.000 0.447 74 K N 0.140 120.537 120.400 -0.005 0.000 2.167 74 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 74 K C 1.911 178.505 176.600 -0.011 0.000 1.052 74 K CA 0.792 57.074 56.287 -0.008 0.000 0.956 74 K CB 0.036 32.531 32.500 -0.009 0.000 0.735 74 K HN 0.170 nan 8.250 nan 0.000 0.451 75 L N 1.048 122.264 121.223 -0.011 0.000 2.376 75 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 75 L C 2.063 178.928 176.870 -0.008 0.000 1.133 75 L CA 0.522 55.353 54.840 -0.014 0.000 0.816 75 L CB -0.221 41.830 42.059 -0.013 0.000 0.933 75 L HN 0.119 nan 8.230 nan 0.000 0.449 76 L N -0.843 120.377 121.223 -0.004 0.000 2.095 76 L HA -0.117 4.223 4.340 -0.000 0.000 0.204 76 L C 2.066 178.935 176.870 -0.002 0.000 1.080 76 L CA 0.924 55.763 54.840 -0.001 0.000 0.759 76 L CB -0.447 41.611 42.059 -0.001 0.000 0.914 76 L HN 0.263 nan 8.230 nan 0.000 0.439 77 N N 0.492 119.189 118.700 -0.004 0.000 2.166 77 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 77 N C 1.683 177.190 175.510 -0.005 0.000 1.019 77 N CA 1.392 54.439 53.050 -0.005 0.000 0.856 77 N CB -0.232 38.251 38.487 -0.006 0.000 0.993 77 N HN 0.288 nan 8.380 nan 0.000 0.426 78 A N 0.278 123.094 122.820 -0.006 0.000 2.169 78 A HA 0.070 4.390 4.320 -0.000 0.000 0.212 78 A C 0.117 177.704 177.584 0.004 0.000 1.153 78 A CA 0.109 52.143 52.037 -0.005 0.000 0.756 78 A CB -0.249 18.746 19.000 -0.009 0.000 0.813 78 A HN 0.318 nan 8.150 nan 0.000 0.471 79 E N -1.840 118.362 120.200 0.004 0.000 2.252 79 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 79 E C -0.260 176.352 176.600 0.020 0.000 1.352 79 E CA 0.391 56.797 56.400 0.010 0.000 0.682 79 E CB -1.627 28.079 29.700 0.010 0.000 1.142 79 E HN 0.616 nan 8.360 nan 0.000 0.367 80 L N -0.170 121.062 121.223 0.015 0.000 3.016 80 L HA 0.287 4.627 4.340 -0.000 0.000 0.267 80 L C -0.294 176.586 176.870 0.016 0.000 1.182 80 L CA -0.152 54.702 54.840 0.023 0.000 0.997 80 L CB 1.261 43.320 42.059 -0.000 0.000 1.354 80 L HN 0.011 nan 8.230 nan 0.000 0.569 81 V N 0.311 120.232 119.914 0.012 0.000 2.655 81 V HA 0.289 4.409 4.120 -0.000 0.000 0.301 81 V C -0.634 175.466 176.094 0.009 0.000 1.082 81 V CA -0.867 61.439 62.300 0.010 0.000 0.899 81 V CB 2.473 34.299 31.823 0.005 0.000 1.014 81 V HN 0.085 nan 8.190 nan 0.000 0.429 82 K N 3.882 124.288 120.400 0.010 0.000 2.123 82 K HA 0.673 4.993 4.320 -0.000 0.000 0.259 82 K C -0.537 176.067 176.600 0.007 0.000 0.960 82 K CA -0.598 55.694 56.287 0.008 0.000 0.872 82 K CB 2.517 35.023 32.500 0.010 0.000 1.079 82 K HN 0.477 nan 8.250 nan 0.000 0.440 97 I N 1.434 122.008 120.570 0.006 0.000 2.610 97 I HA 0.528 4.698 4.170 -0.000 0.000 0.289 97 I C -0.274 175.847 176.117 0.007 0.000 1.163 97 I CA 0.058 61.362 61.300 0.006 0.000 1.044 97 I CB 2.196 40.200 38.000 0.007 0.000 1.251 97 I HN 0.202 nan 8.210 nan 0.000 0.424 98 K N 3.863 124.267 120.400 0.007 0.000 1.956 98 K HA 0.702 5.022 4.320 -0.000 0.000 0.245 98 K C -1.011 175.595 176.600 0.011 0.000 1.015 98 K CA -0.702 55.590 56.287 0.008 0.000 0.864 98 K CB 1.539 34.044 32.500 0.008 0.000 1.570 98 K HN 0.374 nan 8.250 nan 0.000 0.577 99 L N -0.055 121.176 121.223 0.013 0.000 2.585 99 L HA 0.513 4.853 4.340 -0.000 0.000 0.260 99 L C -0.066 176.816 176.870 0.021 0.000 1.085 99 L CA -0.472 54.380 54.840 0.019 0.000 0.913 99 L CB 1.711 43.783 42.059 0.021 0.000 1.638 99 L HN 0.887 nan 8.230 nan 0.000 0.531 100 S N -2.315 113.402 115.700 0.029 0.000 2.688 100 S HA 0.340 4.810 4.470 -0.000 0.000 0.275 100 S C 0.060 174.684 174.600 0.039 0.000 1.175 100 S CA -0.865 57.353 58.200 0.030 0.000 0.818 100 S CB 1.243 64.461 63.200 0.030 0.000 1.157 100 S HN 0.489 nan 8.310 nan 0.000 0.482 101 N N 1.177 119.899 118.700 0.037 0.000 2.104 101 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 101 N C 1.389 176.938 175.510 0.064 0.000 1.024 101 N CA 1.537 54.612 53.050 0.041 0.000 0.853 101 N CB -0.472 38.035 38.487 0.033 0.000 1.008 101 N HN 0.696 nan 8.380 nan 0.000 0.424 102 K N 0.333 120.777 120.400 0.074 0.000 2.103 102 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 102 K C 1.995 178.686 176.600 0.151 0.000 1.052 102 K CA 1.045 57.404 56.287 0.120 0.000 0.945 102 K CB -0.225 32.335 32.500 0.100 0.000 0.722 102 K HN 0.171 nan 8.250 nan 0.000 0.443 103 G N 1.178 110.038 108.800 0.100 0.000 2.404 103 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.215 103 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.215 103 G C 1.322 176.282 174.900 0.100 0.000 1.174 103 G CA 0.675 45.833 45.100 0.097 0.000 0.780 103 G HN 0.230 nan 8.290 nan 0.000 0.537 104 K N 0.217 120.656 120.400 0.066 0.000 2.103 104 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 104 K C 2.443 179.069 176.600 0.042 0.000 1.048 104 K CA 1.440 57.752 56.287 0.041 0.000 0.930 104 K CB -0.109 32.409 32.500 0.030 0.000 0.716 104 K HN 0.312 nan 8.250 nan 0.000 0.444 105 K N 0.101 120.552 120.400 0.084 0.000 2.057 105 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 105 K C 2.166 178.821 176.600 0.091 0.000 1.049 105 K CA 1.417 57.767 56.287 0.104 0.000 0.931 105 K CB -0.259 32.342 32.500 0.168 0.000 0.714 105 K HN 0.103 nan 8.250 nan 0.000 0.440 106 Y N 2.022 122.279 120.300 -0.071 0.000 2.053 106 Y HA -0.286 4.264 4.550 0.001 0.000 0.277 106 Y C 1.864 177.610 175.900 -0.257 0.000 1.159 106 Y CA 1.695 59.562 58.100 -0.390 0.000 1.125 106 Y CB -0.411 37.724 38.460 -0.542 0.000 0.969 106 Y HN 0.010 nan 8.280 nan 0.000 0.492 107 I N 0.815 121.175 120.570 -0.350 0.000 2.118 107 I HA -0.349 3.821 4.170 -0.000 0.000 0.241 107 I C 2.441 178.384 176.117 -0.289 0.000 1.070 107 I CA 1.692 62.757 61.300 -0.391 0.000 1.327 107 I CB -1.409 36.492 38.000 -0.165 0.000 1.034 107 I HN 0.297 nan 8.210 nan 0.000 0.405 108 K N 0.810 121.114 120.400 -0.161 0.000 2.032 108 K HA -0.264 4.056 4.320 -0.000 0.000 0.218 108 K C 2.003 178.515 176.600 -0.147 0.000 1.054 108 K CA 2.117 58.338 56.287 -0.111 0.000 0.941 108 K CB -0.340 32.129 32.500 -0.052 0.000 0.720 108 K HN 0.461 nan 8.250 nan 0.000 0.449 109 E N -0.166 119.936 120.200 -0.164 0.000 2.085 109 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 109 E C 2.061 178.518 176.600 -0.239 0.000 0.994 109 E CA 1.362 57.666 56.400 -0.160 0.000 0.801 109 E CB -0.135 29.513 29.700 -0.088 0.000 0.743 109 E HN 0.187 nan 8.360 nan 0.000 0.453 110 R N 1.641 121.891 120.500 -0.416 0.000 2.083 110 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 110 R C 1.878 178.038 176.300 -0.234 0.000 1.137 110 R CA 1.631 57.483 56.100 -0.413 0.000 0.951 110 R CB -0.097 29.812 30.300 -0.651 0.000 0.851 110 R HN -0.097 nan 8.270 nan 0.000 0.434 111 K N 0.555 120.834 120.400 -0.202 0.000 2.148 111 K HA 0.037 4.357 4.320 -0.000 0.000 0.204 111 K C 2.034 178.584 176.600 -0.083 0.000 1.050 111 K CA 1.262 57.477 56.287 -0.120 0.000 0.942 111 K CB -0.593 31.848 32.500 -0.099 0.000 0.724 111 K HN 0.343 nan 8.250 nan 0.000 0.446 112 A N 1.940 124.691 122.820 -0.113 0.000 1.849 112 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 112 A C 2.330 179.836 177.584 -0.129 0.000 1.202 112 A CA 1.860 53.812 52.037 -0.141 0.000 0.629 112 A CB -0.874 18.015 19.000 -0.186 0.000 0.834 112 A HN 0.208 nan 8.150 nan 0.000 0.447 113 I N -0.709 119.792 120.570 -0.114 0.000 2.091 113 I HA -0.351 3.819 4.170 -0.000 0.000 0.239 113 I C 2.809 178.930 176.117 0.006 0.000 1.061 113 I CA 1.666 62.932 61.300 -0.055 0.000 1.317 113 I CB -0.468 37.499 38.000 -0.056 0.000 1.031 113 I HN 0.323 nan 8.210 nan 0.000 0.401 114 M N 0.841 120.429 119.600 -0.019 0.000 2.352 114 M HA -0.271 4.209 4.480 -0.000 0.000 0.260 114 M C 2.764 179.086 176.300 0.036 0.000 1.068 114 M CA 2.645 57.943 55.300 -0.003 0.000 1.082 114 M CB -1.850 30.731 32.600 -0.031 0.000 1.262 114 M HN 0.483 nan 8.290 nan 0.000 0.444 115 S N -0.671 115.057 115.700 0.047 0.000 2.365 115 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 115 S C 1.822 176.491 174.600 0.114 0.000 1.039 115 S CA 1.974 60.219 58.200 0.074 0.000 1.033 115 S CB -1.102 62.148 63.200 0.084 0.000 0.887 115 S HN 0.509 nan 8.310 nan 0.000 0.447 116 H N 1.318 120.384 119.070 -0.006 0.000 2.457 116 H HA 0.061 4.617 4.556 0.001 0.000 0.297 116 H C 1.784 177.117 175.328 0.009 0.000 1.092 116 H CA 1.596 57.645 56.048 0.001 0.000 1.309 116 H CB -0.192 29.569 29.762 -0.002 0.000 1.382 116 H HN 0.383 nan 8.280 nan 0.000 0.535 117 I N -0.745 119.892 120.570 0.111 0.000 2.385 117 I HA 0.001 4.171 4.170 -0.000 0.000 0.244 117 I C 2.595 178.743 176.117 0.051 0.000 1.089 117 I CA 1.047 62.388 61.300 0.067 0.000 1.410 117 I CB -1.536 36.495 38.000 0.052 0.000 1.117 117 I HN 0.196 nan 8.210 nan 0.000 0.429 118 A N 0.559 123.408 122.820 0.048 0.000 1.917 118 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 118 A C 2.639 180.253 177.584 0.050 0.000 1.182 118 A CA 2.517 54.584 52.037 0.049 0.000 0.633 118 A CB -0.956 18.067 19.000 0.039 0.000 0.819 118 A HN 0.435 nan 8.150 nan 0.000 0.448 119 S N -0.277 115.440 115.700 0.029 0.000 2.363 119 S HA -0.218 4.252 4.470 -0.000 0.000 0.218 119 S C 1.739 176.352 174.600 0.022 0.000 1.035 119 S CA 1.790 59.997 58.200 0.011 0.000 1.043 119 S CB -0.619 62.554 63.200 -0.044 0.000 0.986 119 S HN 0.567 nan 8.310 nan 0.000 0.423 120 D N 0.680 121.081 120.400 0.003 0.000 2.203 120 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 120 D C 1.645 177.973 176.300 0.047 0.000 0.997 120 D CA 1.084 55.091 54.000 0.013 0.000 0.863 120 D CB -0.279 40.528 40.800 0.011 0.000 0.928 120 D HN 0.409 nan 8.370 nan 0.000 0.458 121 M N -0.978 118.663 119.600 0.069 0.000 2.563 121 M HA -0.005 4.475 4.480 -0.000 0.000 0.231 121 M C 0.868 177.274 176.300 0.176 0.000 1.136 121 M CA 0.626 55.990 55.300 0.105 0.000 1.026 121 M CB 0.523 33.182 32.600 0.098 0.000 1.597 121 M HN -0.165 nan 8.290 nan 0.000 0.495 122 T N -1.700 112.959 114.554 0.174 0.000 3.191 122 T HA 0.065 4.415 4.350 -0.000 0.000 0.285 122 T C 0.724 175.578 174.700 0.256 0.000 0.887 122 T CA 0.328 62.610 62.100 0.303 0.000 0.881 122 T CB 0.232 69.203 68.868 0.171 0.000 1.217 122 T HN 0.380 nan 8.240 nan 0.000 0.591 123 S N 2.479 118.253 115.700 0.124 0.000 3.593 123 S HA 0.100 4.570 4.470 -0.000 0.000 0.224 123 S C 0.652 175.276 174.600 0.039 0.000 1.333 123 S CA 0.295 58.538 58.200 0.071 0.000 1.164 123 S CB -0.651 62.564 63.200 0.025 0.000 1.281 123 S HN 0.703 nan 8.310 nan 0.000 0.457 124 D N -1.223 119.201 120.400 0.041 0.000 2.489 124 D HA 0.058 4.698 4.640 -0.000 0.000 0.343 124 D C -0.305 175.918 176.300 -0.128 0.000 1.295 124 D CA -0.402 53.557 54.000 -0.069 0.000 0.908 124 D CB -0.581 40.135 40.800 -0.140 0.000 1.382 124 D HN 0.441 nan 8.370 nan 0.000 0.468 125 F N 1.879 121.831 119.950 0.003 0.000 2.378 125 F HA 0.322 4.846 4.527 -0.006 0.000 0.319 125 F C 0.782 176.582 175.800 -0.000 0.000 1.155 125 F CA -0.183 57.819 58.000 0.003 0.000 1.157 125 F CB 0.901 39.905 39.000 0.007 0.000 1.252 125 F HN -0.310 nan 8.300 nan 0.000 0.550 126 D N 0.403 120.946 120.400 0.238 0.000 2.339 126 D HA 0.127 4.767 4.640 -0.000 0.000 0.241 126 D C 0.926 177.290 176.300 0.106 0.000 1.183 126 D CA 0.363 54.437 54.000 0.124 0.000 0.859 126 D CB 0.957 41.812 40.800 0.093 0.000 1.067 126 D HN 0.508 nan 8.370 nan 0.000 0.484 127 S N 3.828 119.571 115.700 0.072 0.000 2.461 127 S HA -0.394 4.076 4.470 -0.000 0.000 0.266 127 S C 1.856 176.475 174.600 0.032 0.000 1.138 127 S CA 1.167 59.394 58.200 0.045 0.000 1.146 127 S CB -0.301 62.916 63.200 0.029 0.000 1.042 127 S HN 0.497 nan 8.310 nan 0.000 0.448 128 K N 1.453 121.872 120.400 0.032 0.000 2.026 128 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 128 K C 2.194 178.804 176.600 0.017 0.000 1.048 128 K CA 1.865 58.163 56.287 0.019 0.000 0.929 128 K CB -0.478 32.033 32.500 0.019 0.000 0.713 128 K HN 0.699 nan 8.250 nan 0.000 0.439 129 E N 0.586 120.812 120.200 0.043 0.000 2.070 129 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 129 E C 2.117 178.694 176.600 -0.037 0.000 1.004 129 E CA 1.278 57.699 56.400 0.035 0.000 0.805 129 E CB -0.115 29.667 29.700 0.137 0.000 0.744 129 E HN 0.212 nan 8.360 nan 0.000 0.451 130 I N 1.571 122.112 120.570 -0.048 0.000 2.076 130 I HA -0.259 3.911 4.170 -0.000 0.000 0.237 130 I C 2.274 178.348 176.117 -0.072 0.000 1.059 130 I CA 1.555 62.791 61.300 -0.107 0.000 1.317 130 I CB -1.293 36.665 38.000 -0.070 0.000 1.037 130 I HN 0.161 nan 8.210 nan 0.000 0.398 131 E N 0.608 120.786 120.200 -0.038 0.000 2.086 131 E HA -0.317 4.033 4.350 -0.000 0.000 0.200 131 E C 2.090 178.668 176.600 -0.038 0.000 1.012 131 E CA 1.858 58.239 56.400 -0.031 0.000 0.812 131 E CB -0.219 29.470 29.700 -0.018 0.000 0.743 131 E HN 0.208 nan 8.360 nan 0.000 0.453 132 K N 0.876 121.254 120.400 -0.036 0.000 2.211 132 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 132 K C 1.723 178.291 176.600 -0.053 0.000 1.047 132 K CA 0.879 57.143 56.287 -0.038 0.000 0.935 132 K CB -0.184 32.297 32.500 -0.030 0.000 0.728 132 K HN -0.005 nan 8.250 nan 0.000 0.452 133 V N 0.101 119.972 119.914 -0.071 0.000 2.346 133 V HA -0.110 4.010 4.120 -0.000 0.000 0.244 133 V C 2.377 178.430 176.094 -0.069 0.000 1.037 133 V CA 1.798 64.044 62.300 -0.089 0.000 1.029 133 V CB -0.440 31.302 31.823 -0.136 0.000 0.663 133 V HN 0.323 nan 8.190 nan 0.000 0.454 134 R N 0.704 121.170 120.500 -0.057 0.000 2.105 134 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 134 R C 2.156 178.438 176.300 -0.030 0.000 1.135 134 R CA 1.859 57.937 56.100 -0.037 0.000 0.967 134 R CB -0.514 29.768 30.300 -0.030 0.000 0.861 134 R HN 0.618 nan 8.270 nan 0.000 0.442 135 Q N -0.827 118.952 119.800 -0.035 0.000 2.172 135 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 135 Q C 1.915 177.896 176.000 -0.031 0.000 0.964 135 Q CA 1.494 57.277 55.803 -0.034 0.000 0.855 135 Q CB 0.218 28.935 28.738 -0.036 0.000 0.918 135 Q HN 0.213 nan 8.270 nan 0.000 0.444 136 V N 0.731 120.623 119.914 -0.037 0.000 2.951 136 V HA -0.127 3.993 4.120 -0.000 0.000 0.255 136 V C 1.897 177.976 176.094 -0.026 0.000 1.088 136 V CA 1.064 63.342 62.300 -0.036 0.000 1.109 136 V CB -0.215 31.576 31.823 -0.053 0.000 0.724 136 V HN 0.325 nan 8.190 nan 0.000 0.471 137 L N -0.684 120.524 121.223 -0.024 0.000 2.249 137 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 137 L C 2.457 179.335 176.870 0.014 0.000 1.090 137 L CA 1.015 55.850 54.840 -0.008 0.000 0.802 137 L CB -0.346 41.706 42.059 -0.012 0.000 0.947 137 L HN 0.331 nan 8.230 nan 0.000 0.453 138 E N 0.508 120.713 120.200 0.009 0.000 2.072 138 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 138 E C 2.231 178.864 176.600 0.055 0.000 0.985 138 E CA 1.090 57.504 56.400 0.024 0.000 0.801 138 E CB 0.050 29.748 29.700 -0.004 0.000 0.750 138 E HN 0.408 nan 8.360 nan 0.000 0.452 139 I N 0.890 121.480 120.570 0.033 0.000 2.394 139 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 139 I C 2.043 178.239 176.117 0.132 0.000 1.136 139 I CA 0.905 62.248 61.300 0.071 0.000 1.425 139 I CB 0.131 38.145 38.000 0.024 0.000 1.079 139 I HN 0.121 nan 8.210 nan 0.000 0.425 140 I N 0.504 121.118 120.570 0.074 0.000 2.353 140 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 140 I C 2.107 178.266 176.117 0.069 0.000 1.119 140 I CA 1.352 62.687 61.300 0.059 0.000 1.417 140 I CB -0.370 37.643 38.000 0.022 0.000 1.078 140 I HN 0.275 nan 8.210 nan 0.000 0.421 141 D N 0.382 120.829 120.400 0.078 0.000 2.117 141 D HA -0.282 4.358 4.640 -0.000 0.000 0.198 141 D C 2.109 178.473 176.300 0.106 0.000 0.982 141 D CA 1.392 55.437 54.000 0.074 0.000 0.828 141 D CB -0.218 40.625 40.800 0.070 0.000 0.967 141 D HN 0.332 nan 8.370 nan 0.000 0.464 142 Y N 1.352 121.660 120.300 0.013 0.000 2.151 142 Y HA -0.197 4.354 4.550 0.001 0.000 0.284 142 Y C 2.269 178.187 175.900 0.031 0.000 1.166 142 Y CA 2.038 60.149 58.100 0.018 0.000 1.163 142 Y CB -0.128 38.340 38.460 0.013 0.000 0.974 142 Y HN -0.079 nan 8.280 nan 0.000 0.511 143 R N -0.250 120.279 120.500 0.048 0.000 2.073 143 R HA -0.063 4.276 4.340 -0.000 0.000 0.229 143 R C 2.352 178.648 176.300 -0.007 0.000 1.120 143 R CA 1.604 57.690 56.100 -0.024 0.000 0.967 143 R CB -0.456 29.887 30.300 0.073 0.000 0.862 143 R HN 0.374 nan 8.270 nan 0.000 0.436 144 I N 1.424 121.998 120.570 0.008 0.000 2.087 144 I HA -0.385 3.785 4.170 -0.000 0.000 0.240 144 I C 2.565 178.692 176.117 0.018 0.000 1.054 144 I CA 1.672 62.972 61.300 -0.001 0.000 1.311 144 I CB -0.401 37.596 38.000 -0.006 0.000 1.024 144 I HN 0.271 nan 8.210 nan 0.000 0.402 145 Q N 0.321 120.114 119.800 -0.011 0.000 2.061 145 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 145 Q C 2.436 178.411 176.000 -0.042 0.000 0.984 145 Q CA 2.359 58.149 55.803 -0.021 0.000 0.846 145 Q CB -0.293 28.426 28.738 -0.031 0.000 0.902 145 Q HN 0.669 nan 8.270 nan 0.000 0.421 146 S N -0.029 115.596 115.700 -0.125 0.000 2.359 146 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 146 S C 1.921 176.502 174.600 -0.031 0.000 1.035 146 S CA 1.248 59.361 58.200 -0.144 0.000 1.018 146 S CB -0.823 62.210 63.200 -0.278 0.000 0.876 146 S HN 0.449 nan 8.310 nan 0.000 0.448 147 Y N 3.185 123.426 120.300 -0.099 0.000 2.181 147 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 147 Y C 2.636 178.509 175.900 -0.046 0.000 1.146 147 Y CA 1.711 59.775 58.100 -0.060 0.000 1.164 147 Y CB -1.139 37.295 38.460 -0.044 0.000 0.982 147 Y HN 0.322 nan 8.280 nan 0.000 0.515 148 T N -0.250 114.450 114.554 0.244 0.000 2.595 148 T HA -0.271 4.079 4.350 -0.000 0.000 0.264 148 T C 2.128 176.866 174.700 0.064 0.000 1.058 148 T CA 2.507 64.698 62.100 0.151 0.000 1.166 148 T CB -1.040 67.871 68.868 0.073 0.000 0.863 148 T HN 0.583 nan 8.240 nan 0.000 0.415 149 S N 1.400 117.112 115.700 0.019 0.000 2.462 149 S HA -0.206 4.264 4.470 -0.000 0.000 0.251 149 S C 1.450 176.032 174.600 -0.030 0.000 1.018 149 S CA 1.316 59.509 58.200 -0.011 0.000 0.988 149 S CB -0.536 62.646 63.200 -0.030 0.000 0.766 149 S HN 0.304 nan 8.310 nan 0.000 0.504 150 K N 1.061 121.429 120.400 -0.053 0.000 2.665 150 K HA 0.474 4.794 4.320 -0.000 0.000 0.214 150 K C 0.231 176.797 176.600 -0.058 0.000 1.032 150 K CA -0.282 55.950 56.287 -0.092 0.000 1.198 150 K CB -0.750 31.631 32.500 -0.198 0.000 0.941 150 K HN 0.368 nan 8.250 nan 0.000 0.491 151 L N 0.000 121.213 121.223 -0.017 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.842 54.840 0.003 0.000 0.813 151 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502