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 1jh5_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR CIQNMPETLP DATA SEQUENCE NNSCYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.095 176.094 0.001 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 T N -0.594 113.964 114.554 0.007 0.000 2.938 2 T HA 0.705 5.054 4.350 -0.000 0.000 0.285 2 T C -0.807 173.902 174.700 0.015 0.000 1.028 2 T CA -0.553 61.554 62.100 0.012 0.000 1.005 2 T CB 2.127 71.007 68.868 0.021 0.000 1.157 2 T HN 0.327 nan 8.240 nan 0.000 0.550 3 Q N 1.488 121.303 119.800 0.026 0.000 2.425 3 Q HA 0.314 4.653 4.340 -0.000 0.000 0.254 3 Q C -1.095 174.947 176.000 0.070 0.000 1.032 3 Q CA -0.910 54.914 55.803 0.034 0.000 0.798 3 Q CB 1.053 29.811 28.738 0.033 0.000 1.210 3 Q HN 0.581 nan 8.270 nan 0.000 0.491 4 D N 2.135 122.577 120.400 0.070 0.000 2.423 4 D HA 0.139 4.779 4.640 -0.000 0.000 0.238 4 D C -0.162 176.220 176.300 0.136 0.000 1.142 4 D CA 0.216 54.277 54.000 0.101 0.000 0.884 4 D CB 0.702 41.561 40.800 0.098 0.000 1.199 4 D HN 0.564 nan 8.370 nan 0.000 0.438 5 C N 0.894 120.275 119.300 0.137 0.000 3.171 5 C HA 0.786 5.246 4.460 -0.000 0.000 0.336 5 C C -0.755 174.167 174.990 -0.114 0.000 1.198 5 C CA -1.163 57.920 59.018 0.109 0.000 1.319 5 C CB 0.206 28.102 27.740 0.260 0.000 1.682 5 C HN 0.652 nan 8.230 nan 0.000 0.497 6 L N 1.670 122.728 121.223 -0.275 0.000 2.436 6 L HA 0.730 5.069 4.340 -0.000 0.000 0.268 6 L C -0.901 175.615 176.870 -0.591 0.000 0.974 6 L CA -0.027 54.510 54.840 -0.504 0.000 0.826 6 L CB 1.900 43.767 42.059 -0.320 0.000 1.291 6 L HN 0.984 nan 8.230 nan 0.000 0.406 7 Q N 3.383 122.725 119.800 -0.763 0.000 2.375 7 Q HA 0.593 4.933 4.340 -0.000 0.000 0.271 7 Q C -1.929 173.885 176.000 -0.310 0.000 1.074 7 Q CA -0.790 54.732 55.803 -0.470 0.000 0.808 7 Q CB 2.187 30.759 28.738 -0.277 0.000 1.327 7 Q HN 0.563 nan 8.270 nan 0.000 0.441 8 L N 3.331 124.388 121.223 -0.277 0.000 2.333 8 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 8 L C -0.579 176.304 176.870 0.022 0.000 1.010 8 L CA -0.555 54.169 54.840 -0.194 0.000 0.818 8 L CB 1.858 43.603 42.059 -0.524 0.000 1.306 8 L HN 0.688 nan 8.230 nan 0.000 0.430 9 I N 0.800 121.530 120.570 0.267 0.000 2.689 9 I HA 0.554 4.724 4.170 -0.000 0.000 0.299 9 I C -0.048 176.419 176.117 0.583 0.000 1.059 9 I CA -1.056 60.492 61.300 0.412 0.000 1.055 9 I CB 2.150 40.310 38.000 0.267 0.000 1.243 9 I HN 0.688 nan 8.210 nan 0.000 0.425 10 A N 3.089 126.211 122.820 0.503 0.000 2.520 10 A HA 0.059 4.379 4.320 -0.000 0.000 0.245 10 A C -0.209 177.448 177.584 0.121 0.000 1.072 10 A CA 0.157 52.314 52.037 0.201 0.000 0.761 10 A CB -0.128 18.899 19.000 0.045 0.000 1.004 10 A HN 0.703 nan 8.150 nan 0.000 0.499 11 D N 2.274 122.700 120.400 0.043 0.000 2.468 11 D HA 0.209 4.849 4.640 -0.000 0.000 0.218 11 D C 1.163 177.460 176.300 -0.005 0.000 1.155 11 D CA 0.418 54.442 54.000 0.039 0.000 0.924 11 D CB 0.137 40.959 40.800 0.037 0.000 1.029 11 D HN 0.419 nan 8.370 nan 0.000 0.515 12 S N 2.271 117.977 115.700 0.010 0.000 2.889 12 S HA -0.051 4.418 4.470 -0.000 0.000 0.235 12 S C 0.715 175.313 174.600 -0.004 0.000 0.978 12 S CA 0.142 58.339 58.200 -0.004 0.000 1.010 12 S CB -0.211 62.995 63.200 0.010 0.000 0.799 12 S HN 0.592 nan 8.310 nan 0.000 0.534 13 E N 0.722 120.920 120.200 -0.004 0.000 2.921 13 E HA 0.128 4.477 4.350 -0.000 0.000 0.203 13 E C -0.527 176.069 176.600 -0.008 0.000 0.975 13 E CA -0.064 56.335 56.400 -0.002 0.000 1.225 13 E CB 1.169 30.874 29.700 0.009 0.000 1.048 13 E HN 0.722 nan 8.360 nan 0.000 0.477 14 T N -2.185 112.356 114.554 -0.020 0.000 2.894 14 T HA 0.476 4.826 4.350 -0.000 0.000 0.309 14 T C -3.020 171.657 174.700 -0.039 0.000 1.208 14 T CA -2.084 60.001 62.100 -0.025 0.000 1.016 14 T CB 1.842 70.695 68.868 -0.024 0.000 1.192 14 T HN -0.273 nan 8.240 nan 0.000 0.491 15 P HA 0.229 nan 4.420 nan 0.000 0.269 15 P C 0.236 177.505 177.300 -0.051 0.000 1.209 15 P CA -0.203 62.876 63.100 -0.036 0.000 0.776 15 P CB 0.165 31.851 31.700 -0.023 0.000 0.876 16 T N 0.872 115.392 114.554 -0.056 0.000 2.769 16 T HA 0.256 4.606 4.350 -0.000 0.000 0.293 16 T C 0.571 175.257 174.700 -0.022 0.000 0.931 16 T CA -0.568 61.489 62.100 -0.071 0.000 1.139 16 T CB -0.662 68.158 68.868 -0.081 0.000 0.881 16 T HN 0.168 nan 8.240 nan 0.000 0.532 17 I N 2.775 123.341 120.570 -0.007 0.000 2.826 17 I HA -0.008 4.162 4.170 -0.000 0.000 0.295 17 I C 0.756 176.953 176.117 0.133 0.000 1.213 17 I CA 0.313 61.638 61.300 0.042 0.000 1.436 17 I CB 0.206 38.219 38.000 0.022 0.000 1.348 17 I HN 0.629 nan 8.210 nan 0.000 0.570 18 Q N 6.764 126.622 119.800 0.096 0.000 2.316 18 Q HA 0.593 4.933 4.340 -0.000 0.000 0.264 18 Q C -0.872 175.201 176.000 0.123 0.000 0.987 18 Q CA -0.629 55.253 55.803 0.131 0.000 0.852 18 Q CB 1.775 30.555 28.738 0.070 0.000 1.287 18 Q HN 0.507 nan 8.270 nan 0.000 0.448 19 K N 1.216 121.735 120.400 0.198 0.000 2.592 19 K HA 0.442 4.762 4.320 -0.000 0.000 0.259 19 K C -0.472 176.216 176.600 0.147 0.000 0.937 19 K CA 0.173 56.533 56.287 0.120 0.000 0.874 19 K CB 0.805 33.312 32.500 0.012 0.000 1.339 19 K HN 0.690 nan 8.250 nan 0.000 0.425 20 G N 3.195 112.016 108.800 0.034 0.000 2.323 20 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.292 20 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.292 20 G C 0.175 175.061 174.900 -0.024 0.000 1.040 20 G CA 1.406 46.478 45.100 -0.046 0.000 0.942 20 G HN 2.084 nan 8.290 nan 0.000 0.506 21 S N -3.508 112.239 115.700 0.078 0.000 3.581 21 S HA -0.270 4.200 4.470 -0.000 0.000 0.354 21 S C 0.112 174.914 174.600 0.337 0.000 1.059 21 S CA 1.650 59.934 58.200 0.140 0.000 1.060 21 S CB -2.031 61.226 63.200 0.095 0.000 0.908 21 S HN 1.694 nan 8.310 nan 0.000 0.475 22 Y N 0.343 120.673 120.300 0.049 0.000 2.499 22 Y HA 0.641 5.191 4.550 -0.000 0.000 0.347 22 Y C 0.602 176.463 175.900 -0.065 0.000 0.987 22 Y CA -1.306 56.764 58.100 -0.051 0.000 1.044 22 Y CB 2.324 40.769 38.460 -0.026 0.000 1.245 22 Y HN 0.320 nan 8.280 nan 0.000 0.461 23 T N 4.101 118.551 114.554 -0.173 0.000 2.794 23 T HA 0.575 4.925 4.350 -0.000 0.000 0.280 23 T C -1.073 173.399 174.700 -0.379 0.000 0.987 23 T CA -0.409 61.613 62.100 -0.130 0.000 0.993 23 T CB 0.190 68.986 68.868 -0.120 0.000 0.939 23 T HN 0.188 nan 8.240 nan 0.000 0.449 24 F N 1.628 121.523 119.950 -0.091 0.000 2.449 24 F HA 0.438 4.965 4.527 -0.000 0.000 0.342 24 F C 0.239 175.856 175.800 -0.304 0.000 1.127 24 F CA -1.203 56.702 58.000 -0.158 0.000 0.975 24 F CB 1.222 40.166 39.000 -0.093 0.000 1.146 24 F HN 0.224 nan 8.300 nan 0.000 0.444 25 V N 5.085 124.770 119.914 -0.382 0.000 2.585 25 V HA 0.094 4.214 4.120 -0.000 0.000 0.296 25 V C -2.094 173.451 176.094 -0.915 0.000 1.035 25 V CA -1.300 60.556 62.300 -0.739 0.000 1.084 25 V CB 0.407 31.489 31.823 -1.234 0.000 0.953 25 V HN 0.479 nan 8.190 nan 0.000 0.483 26 P HA 0.161 nan 4.420 nan 0.000 0.280 26 P C -0.776 176.307 177.300 -0.362 0.000 1.300 26 P CA -0.123 62.757 63.100 -0.367 0.000 0.785 26 P CB 0.234 31.823 31.700 -0.185 0.000 0.874 27 W N 4.012 125.336 121.300 0.040 0.000 2.253 27 W HA 0.552 5.212 4.660 -0.000 0.000 0.348 27 W C -0.198 176.347 176.519 0.044 0.000 1.229 27 W CA -0.728 56.649 57.345 0.052 0.000 1.335 27 W CB 0.680 30.188 29.460 0.079 0.000 1.165 27 W HN 0.139 nan 8.180 nan 0.000 0.631 28 L N 2.350 123.810 121.223 0.395 0.000 2.543 28 L HA 0.366 4.706 4.340 -0.000 0.000 0.265 28 L C -1.073 175.900 176.870 0.171 0.000 0.945 28 L CA -0.955 54.016 54.840 0.217 0.000 0.869 28 L CB 1.394 43.556 42.059 0.172 0.000 1.294 28 L HN 0.323 nan 8.230 nan 0.000 0.405 29 L N 2.959 124.245 121.223 0.104 0.000 2.559 29 L HA 0.152 4.492 4.340 -0.000 0.000 0.274 29 L C 1.152 178.065 176.870 0.071 0.000 1.205 29 L CA 1.287 56.157 54.840 0.049 0.000 0.907 29 L CB 0.952 43.028 42.059 0.029 0.000 1.153 29 L HN 0.873 nan 8.230 nan 0.000 0.490 30 S N 4.995 120.725 115.700 0.050 0.000 2.371 30 S HA 0.254 4.724 4.470 -0.000 0.000 0.219 30 S C 0.028 174.760 174.600 0.221 0.000 1.040 30 S CA 0.547 58.826 58.200 0.133 0.000 0.958 30 S CB -0.020 63.271 63.200 0.151 0.000 0.860 30 S HN 0.689 nan 8.310 nan 0.000 0.487 31 F N 0.065 120.024 119.950 0.016 0.000 2.725 31 F HA 0.677 5.204 4.527 -0.000 0.000 0.309 31 F C -1.353 174.450 175.800 0.006 0.000 1.132 31 F CA -1.156 56.852 58.000 0.013 0.000 0.957 31 F CB 1.095 40.102 39.000 0.012 0.000 1.286 31 F HN -0.007 nan 8.300 nan 0.000 0.440 32 K N 3.224 123.658 120.400 0.056 0.000 2.471 32 K HA 0.629 4.949 4.320 -0.000 0.000 0.252 32 K C -1.817 174.877 176.600 0.158 0.000 0.938 32 K CA -0.810 55.440 56.287 -0.062 0.000 0.796 32 K CB 2.092 34.562 32.500 -0.049 0.000 1.161 32 K HN 1.031 nan 8.250 nan 0.000 0.425 33 R N 3.125 123.722 120.500 0.161 0.000 2.476 33 R HA 0.535 4.875 4.340 -0.000 0.000 0.305 33 R C -0.426 175.943 176.300 0.114 0.000 0.965 33 R CA 0.388 56.608 56.100 0.199 0.000 0.867 33 R CB 1.473 31.969 30.300 0.328 0.000 1.176 33 R HN 0.923 nan 8.270 nan 0.000 0.447 34 G N 1.525 110.375 108.800 0.083 0.000 2.587 34 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.212 34 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.212 34 G C 0.126 175.055 174.900 0.048 0.000 1.327 34 G CA -0.052 45.085 45.100 0.063 0.000 0.898 34 G HN 0.833 nan 8.290 nan 0.000 0.551 35 S N -1.667 114.061 115.700 0.047 0.000 2.554 35 S HA 0.544 5.014 4.470 -0.000 0.000 0.227 35 S C 2.314 176.943 174.600 0.047 0.000 1.050 35 S CA 1.265 59.489 58.200 0.038 0.000 0.927 35 S CB 0.521 63.742 63.200 0.034 0.000 0.859 35 S HN 2.205 nan 8.310 nan 0.000 0.494 36 A N 1.338 124.205 122.820 0.078 0.000 2.125 36 A HA 0.374 4.694 4.320 -0.000 0.000 0.219 36 A C 0.719 178.359 177.584 0.095 0.000 1.156 36 A CA 0.719 52.832 52.037 0.127 0.000 0.671 36 A CB -0.457 18.674 19.000 0.219 0.000 0.794 36 A HN 0.577 nan 8.150 nan 0.000 0.459 37 L N -1.444 119.801 121.223 0.037 0.000 2.388 37 L HA 0.618 4.958 4.340 -0.000 0.000 0.264 37 L C -0.542 176.289 176.870 -0.066 0.000 0.998 37 L CA -0.587 54.225 54.840 -0.047 0.000 0.817 37 L CB 2.305 44.319 42.059 -0.074 0.000 1.338 37 L HN 0.178 nan 8.230 nan 0.000 0.414 38 E N 0.325 120.470 120.200 -0.093 0.000 2.433 38 E HA 0.389 4.738 4.350 -0.000 0.000 0.278 38 E C -1.588 174.961 176.600 -0.086 0.000 0.976 38 E CA -0.907 55.448 56.400 -0.075 0.000 0.793 38 E CB 2.701 32.373 29.700 -0.047 0.000 1.311 38 E HN 0.500 nan 8.360 nan 0.000 0.460 39 E N 1.328 121.492 120.200 -0.060 0.000 2.277 39 E HA 0.402 4.752 4.350 -0.000 0.000 0.274 39 E C -0.642 175.949 176.600 -0.015 0.000 1.022 39 E CA -0.512 55.866 56.400 -0.037 0.000 0.853 39 E CB 1.449 31.143 29.700 -0.011 0.000 1.086 39 E HN 0.107 nan 8.360 nan 0.000 0.397 40 K N 2.693 123.095 120.400 0.003 0.000 2.707 40 K HA 0.052 4.371 4.320 -0.000 0.000 0.283 40 K C -1.299 175.314 176.600 0.022 0.000 1.105 40 K CA -0.257 56.032 56.287 0.004 0.000 1.018 40 K CB 0.542 33.034 32.500 -0.014 0.000 1.315 40 K HN 0.650 nan 8.250 nan 0.000 0.495 41 E N 3.110 123.325 120.200 0.025 0.000 2.230 41 E HA -0.340 4.009 4.350 -0.000 0.000 0.206 41 E C -0.344 176.289 176.600 0.056 0.000 1.309 41 E CA 0.814 57.228 56.400 0.023 0.000 0.697 41 E CB -1.285 28.412 29.700 -0.006 0.000 1.146 41 E HN 0.931 nan 8.360 nan 0.000 0.363 42 N N -0.475 118.296 118.700 0.117 0.000 2.741 42 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 42 N C -0.703 175.001 175.510 0.323 0.000 1.112 42 N CA 1.717 54.915 53.050 0.245 0.000 0.750 42 N CB -0.123 38.459 38.487 0.159 0.000 1.119 42 N HN 0.379 nan 8.380 nan 0.000 0.561 43 K N 0.138 120.651 120.400 0.187 0.000 2.444 43 K HA 0.562 4.882 4.320 -0.000 0.000 0.252 43 K C -0.392 176.242 176.600 0.058 0.000 0.993 43 K CA -0.688 55.701 56.287 0.170 0.000 0.847 43 K CB 1.702 34.264 32.500 0.104 0.000 1.340 43 K HN 0.010 nan 8.250 nan 0.000 0.446 44 I N 2.654 123.224 120.570 0.000 0.000 2.315 44 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 44 I C -0.691 175.343 176.117 -0.138 0.000 1.006 44 I CA -0.853 60.360 61.300 -0.145 0.000 1.265 44 I CB 0.923 38.721 38.000 -0.337 0.000 1.387 44 I HN 0.262 nan 8.210 nan 0.000 0.475 45 L N 8.416 129.562 121.223 -0.129 0.000 2.275 45 L HA 0.427 4.766 4.340 -0.000 0.000 0.288 45 L C -0.401 176.373 176.870 -0.159 0.000 1.046 45 L CA -0.262 54.504 54.840 -0.122 0.000 0.805 45 L CB 1.508 43.520 42.059 -0.078 0.000 1.193 45 L HN 0.281 nan 8.230 nan 0.000 0.426 46 V N 6.551 126.350 119.914 -0.192 0.000 2.432 46 V HA 0.278 4.398 4.120 -0.000 0.000 0.271 46 V C 0.877 176.909 176.094 -0.102 0.000 1.046 46 V CA -0.420 61.747 62.300 -0.221 0.000 0.945 46 V CB 0.773 32.405 31.823 -0.318 0.000 0.992 46 V HN 0.743 nan 8.190 nan 0.000 0.471 47 K N 2.878 123.255 120.400 -0.039 0.000 2.353 47 K HA 0.313 4.633 4.320 -0.000 0.000 0.195 47 K C 0.231 176.855 176.600 0.041 0.000 1.031 47 K CA 0.290 56.577 56.287 -0.000 0.000 1.079 47 K CB 0.673 33.178 32.500 0.007 0.000 0.857 47 K HN 0.712 nan 8.250 nan 0.000 0.535 48 E N 0.702 120.961 120.200 0.098 0.000 2.278 48 E HA 0.085 4.434 4.350 -0.000 0.000 0.272 48 E C -0.903 175.821 176.600 0.206 0.000 0.890 48 E CA -0.387 56.090 56.400 0.129 0.000 0.770 48 E CB 2.001 31.781 29.700 0.133 0.000 1.212 48 E HN 0.023 nan 8.360 nan 0.000 0.415 49 T N 0.293 114.927 114.554 0.132 0.000 2.898 49 T HA 0.660 5.010 4.350 -0.000 0.000 0.301 49 T C 0.572 175.366 174.700 0.157 0.000 1.049 49 T CA 0.450 62.639 62.100 0.148 0.000 1.095 49 T CB 1.159 70.067 68.868 0.067 0.000 0.976 49 T HN 0.684 nan 8.240 nan 0.000 0.539 50 G N 1.032 109.934 108.800 0.170 0.000 2.344 50 G HA2 0.353 4.313 3.960 -0.000 0.000 0.282 50 G HA3 0.353 4.313 3.960 -0.000 0.000 0.282 50 G C -2.096 172.715 174.900 -0.149 0.000 1.281 50 G CA -1.073 44.017 45.100 -0.017 0.000 0.877 50 G HN 0.707 nan 8.290 nan 0.000 0.494 51 Y N -0.073 120.124 120.300 -0.173 0.000 2.328 51 Y HA 0.734 5.284 4.550 -0.000 0.000 0.337 51 Y C -0.216 175.541 175.900 -0.239 0.000 1.008 51 Y CA -0.216 57.858 58.100 -0.043 0.000 1.129 51 Y CB 1.420 39.876 38.460 -0.006 0.000 1.185 51 Y HN 0.364 nan 8.280 nan 0.000 0.476 52 F N 3.066 123.124 119.950 0.181 0.000 2.563 52 F HA 0.401 4.928 4.527 -0.000 0.000 0.316 52 F C -0.763 175.195 175.800 0.263 0.000 1.076 52 F CA -1.441 56.667 58.000 0.181 0.000 0.921 52 F CB 1.282 40.327 39.000 0.075 0.000 1.209 52 F HN 0.270 nan 8.300 nan 0.000 0.462 53 F N 4.188 124.322 119.950 0.307 0.000 2.405 53 F HA 0.724 5.251 4.527 -0.000 0.000 0.355 53 F C -0.929 175.037 175.800 0.277 0.000 1.121 53 F CA -1.146 57.007 58.000 0.254 0.000 1.112 53 F CB 0.382 39.504 39.000 0.202 0.000 1.126 53 F HN 0.265 nan 8.300 nan 0.000 0.481 54 I N 8.161 128.522 120.570 -0.348 0.000 2.465 54 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 54 I C -1.109 174.718 176.117 -0.483 0.000 1.014 54 I CA -0.938 60.184 61.300 -0.297 0.000 1.093 54 I CB 1.525 39.553 38.000 0.048 0.000 1.267 54 I HN 0.642 nan 8.210 nan 0.000 0.431 55 Y N 3.319 123.376 120.300 -0.406 0.000 2.665 55 Y HA 1.007 5.557 4.550 -0.000 0.000 0.336 55 Y C -0.170 175.717 175.900 -0.021 0.000 1.085 55 Y CA -1.450 56.447 58.100 -0.340 0.000 1.096 55 Y CB 1.941 40.283 38.460 -0.198 0.000 1.301 55 Y HN 0.629 nan 8.280 nan 0.000 0.493 56 G N 0.743 109.549 108.800 0.010 0.000 2.503 56 G HA2 0.423 4.383 3.960 -0.000 0.000 0.305 56 G HA3 0.423 4.383 3.960 -0.000 0.000 0.305 56 G C -2.645 172.207 174.900 -0.080 0.000 1.575 56 G CA -0.963 44.188 45.100 0.086 0.000 0.890 56 G HN 0.879 nan 8.290 nan 0.000 0.612 57 Q N 0.396 119.975 119.800 -0.369 0.000 2.397 57 Q HA 0.788 5.128 4.340 -0.000 0.000 0.275 57 Q C -1.700 173.946 176.000 -0.590 0.000 1.090 57 Q CA -0.834 54.710 55.803 -0.431 0.000 0.809 57 Q CB 2.990 31.387 28.738 -0.568 0.000 1.362 57 Q HN 0.583 nan 8.270 nan 0.000 0.431 58 V N 3.472 123.071 119.914 -0.525 0.000 2.841 58 V HA 0.407 4.527 4.120 -0.000 0.000 0.310 58 V C -0.900 174.796 176.094 -0.663 0.000 1.090 58 V CA -0.827 61.072 62.300 -0.667 0.000 0.930 58 V CB 2.066 33.313 31.823 -0.960 0.000 1.014 58 V HN 0.807 nan 8.190 nan 0.000 0.425 59 L N 4.816 125.713 121.223 -0.544 0.000 2.262 59 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 59 L C -1.300 175.302 176.870 -0.446 0.000 1.035 59 L CA -0.409 54.208 54.840 -0.372 0.000 0.820 59 L CB 0.651 42.606 42.059 -0.173 0.000 1.204 59 L HN 0.644 nan 8.230 nan 0.000 0.424 60 Y N 2.353 122.630 120.300 -0.037 0.000 2.327 60 Y HA 0.175 4.725 4.550 -0.000 0.000 0.336 60 Y C 1.375 177.256 175.900 -0.033 0.000 1.035 60 Y CA -0.467 57.606 58.100 -0.044 0.000 1.165 60 Y CB 1.454 39.886 38.460 -0.045 0.000 1.181 60 Y HN 0.584 nan 8.280 nan 0.000 0.494 61 T N -2.406 112.209 114.554 0.103 0.000 3.200 61 T HA 0.089 4.439 4.350 -0.000 0.000 0.284 61 T C -0.202 174.529 174.700 0.052 0.000 1.009 61 T CA -0.497 61.636 62.100 0.056 0.000 0.907 61 T CB -0.028 68.852 68.868 0.019 0.000 1.120 61 T HN 0.488 nan 8.240 nan 0.000 0.534 62 D N 2.541 122.984 120.400 0.072 0.000 2.264 62 D HA 0.184 4.823 4.640 -0.000 0.000 0.249 62 D C 0.638 176.949 176.300 0.018 0.000 1.070 62 D CA -0.379 53.642 54.000 0.035 0.000 0.912 62 D CB 1.508 42.322 40.800 0.024 0.000 1.193 62 D HN 0.493 nan 8.370 nan 0.000 0.427 63 K N -0.143 120.266 120.400 0.014 0.000 2.498 63 K HA 0.105 4.424 4.320 -0.000 0.000 0.207 63 K C 0.351 176.968 176.600 0.030 0.000 1.033 63 K CA -0.411 55.888 56.287 0.019 0.000 1.138 63 K CB -0.186 32.330 32.500 0.026 0.000 0.860 63 K HN 0.197 nan 8.250 nan 0.000 0.490 64 T N -0.439 114.119 114.554 0.008 0.000 4.099 64 T HA -0.015 4.335 4.350 -0.000 0.000 0.223 64 T C 0.671 175.408 174.700 0.062 0.000 0.968 64 T CA -0.295 61.839 62.100 0.057 0.000 0.966 64 T CB -1.171 67.716 68.868 0.030 0.000 1.328 64 T HN 0.547 nan 8.240 nan 0.000 0.783 65 Y N -0.593 119.683 120.300 -0.039 0.000 4.053 65 Y HA -0.423 4.127 4.550 -0.000 0.000 0.361 65 Y C 0.021 175.885 175.900 -0.060 0.000 1.000 65 Y CA 1.140 59.215 58.100 -0.041 0.000 2.443 65 Y CB -1.748 36.692 38.460 -0.034 0.000 1.032 65 Y HN 1.039 nan 8.280 nan 0.000 0.520 66 A N 1.049 123.332 122.820 -0.895 0.000 2.500 66 A HA 0.686 5.006 4.320 -0.000 0.000 0.288 66 A C -0.632 176.584 177.584 -0.613 0.000 1.045 66 A CA -0.475 51.068 52.037 -0.823 0.000 0.830 66 A CB 0.815 19.086 19.000 -1.215 0.000 1.337 66 A HN 0.271 nan 8.150 nan 0.000 0.400 67 M N 0.988 120.257 119.600 -0.551 0.000 2.761 67 M HA 0.900 5.380 4.480 -0.000 0.000 0.305 67 M C 0.448 176.258 176.300 -0.817 0.000 1.235 67 M CA -0.131 54.720 55.300 -0.748 0.000 0.850 67 M CB 1.818 33.794 32.600 -1.040 0.000 1.744 67 M HN 1.569 nan 8.290 nan 0.000 0.480 68 G N 0.204 108.474 108.800 -0.883 0.000 2.325 68 G HA2 0.472 4.432 3.960 -0.000 0.000 0.297 68 G HA3 0.472 4.432 3.960 -0.000 0.000 0.297 68 G C -1.837 173.023 174.900 -0.067 0.000 1.448 68 G CA -0.784 44.074 45.100 -0.404 0.000 0.838 68 G HN 1.026 nan 8.290 nan 0.000 0.579 69 H N -1.399 117.649 119.070 -0.037 0.000 2.949 69 H HA 0.825 5.381 4.556 -0.000 0.000 0.356 69 H C -1.323 173.943 175.328 -0.104 0.000 1.212 69 H CA -1.082 54.915 56.048 -0.085 0.000 1.136 69 H CB 1.666 31.408 29.762 -0.034 0.000 1.869 69 H HN 0.560 nan 8.280 nan 0.000 0.556 70 L N 1.329 122.523 121.223 -0.049 0.000 2.362 70 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 70 L C -0.267 176.599 176.870 -0.006 0.000 1.002 70 L CA -0.930 53.870 54.840 -0.067 0.000 0.818 70 L CB 2.420 44.427 42.059 -0.087 0.000 1.298 70 L HN 0.446 nan 8.230 nan 0.000 0.420 71 I N 2.479 123.064 120.570 0.025 0.000 2.359 71 I HA 0.295 4.464 4.170 -0.000 0.000 0.284 71 I C -0.367 175.748 176.117 -0.003 0.000 1.018 71 I CA -0.253 61.093 61.300 0.075 0.000 1.173 71 I CB 1.349 39.494 38.000 0.242 0.000 1.326 71 I HN 0.636 nan 8.210 nan 0.000 0.462 72 Q N 6.003 125.824 119.800 0.034 0.000 2.248 72 Q HA 0.602 4.942 4.340 -0.000 0.000 0.263 72 Q C -0.538 175.468 176.000 0.010 0.000 1.007 72 Q CA -0.989 54.818 55.803 0.008 0.000 0.877 72 Q CB 2.950 31.720 28.738 0.052 0.000 1.315 72 Q HN 0.477 nan 8.270 nan 0.000 0.454 73 R N 1.126 121.607 120.500 -0.031 0.000 2.534 73 R HA 0.328 4.668 4.340 -0.000 0.000 0.301 73 R C -1.210 175.072 176.300 -0.030 0.000 0.961 73 R CA -0.560 55.513 56.100 -0.045 0.000 0.871 73 R CB 1.087 31.336 30.300 -0.085 0.000 1.170 73 R HN 0.508 nan 8.270 nan 0.000 0.446 74 K N 4.161 124.541 120.400 -0.033 0.000 2.347 74 K HA 0.223 4.543 4.320 -0.000 0.000 0.262 74 K C -0.603 175.967 176.600 -0.051 0.000 1.052 74 K CA -0.476 55.793 56.287 -0.030 0.000 0.946 74 K CB 1.577 34.064 32.500 -0.023 0.000 1.220 74 K HN 0.361 nan 8.250 nan 0.000 0.450 75 K N 1.522 121.897 120.400 -0.041 0.000 2.489 75 K HA -0.021 4.299 4.320 -0.000 0.000 0.278 75 K C 1.120 177.680 176.600 -0.068 0.000 1.000 75 K CA -0.276 55.983 56.287 -0.048 0.000 1.012 75 K CB 0.809 33.307 32.500 -0.003 0.000 0.903 75 K HN 0.247 nan 8.250 nan 0.000 0.485 76 V N 1.959 121.790 119.914 -0.139 0.000 2.407 76 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 76 V C 0.724 176.790 176.094 -0.046 0.000 1.041 76 V CA 1.201 63.398 62.300 -0.171 0.000 1.040 76 V CB -0.558 31.032 31.823 -0.388 0.000 0.671 76 V HN 0.639 nan 8.190 nan 0.000 0.455 77 H N -1.287 117.742 119.070 -0.069 0.000 2.479 77 H HA 0.647 5.202 4.556 -0.000 0.000 0.335 77 H C 0.390 175.621 175.328 -0.160 0.000 1.142 77 H CA -0.648 55.300 56.048 -0.167 0.000 1.234 77 H CB 2.199 31.893 29.762 -0.112 0.000 1.503 77 H HN -0.104 nan 8.280 nan 0.000 0.510 78 V N 0.725 120.501 119.914 -0.231 0.000 3.264 78 V HA 0.186 4.305 4.120 -0.000 0.000 0.217 78 V C -0.571 175.537 176.094 0.024 0.000 1.236 78 V CA -0.070 62.179 62.300 -0.086 0.000 1.287 78 V CB -0.116 31.669 31.823 -0.063 0.000 1.241 78 V HN 0.803 nan 8.190 nan 0.000 0.518 79 F N -0.153 119.807 119.950 0.017 0.000 2.144 79 F HA 0.192 4.719 4.527 -0.000 0.000 0.510 79 F C 1.205 177.008 175.800 0.005 0.000 1.277 79 F CA 0.496 58.499 58.000 0.006 0.000 1.638 79 F CB -1.580 37.425 39.000 0.009 0.000 2.620 79 F HN 0.701 nan 8.300 nan 0.000 0.724 80 G N 2.833 111.733 108.800 0.166 0.000 2.652 80 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.318 80 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.318 80 G C 0.442 175.382 174.900 0.066 0.000 1.295 80 G CA 0.849 46.008 45.100 0.098 0.000 0.999 80 G HN 1.643 nan 8.290 nan 0.000 0.548 81 D N 1.488 121.923 120.400 0.058 0.000 2.561 81 D HA 0.211 4.851 4.640 -0.000 0.000 0.232 81 D C 0.547 176.873 176.300 0.044 0.000 1.198 81 D CA 0.193 54.217 54.000 0.040 0.000 0.826 81 D CB -0.260 40.557 40.800 0.029 0.000 0.992 81 D HN 0.651 nan 8.370 nan 0.000 0.490 82 E N 0.117 120.355 120.200 0.064 0.000 2.383 82 E HA 0.205 4.554 4.350 -0.000 0.000 0.264 82 E C -0.383 176.241 176.600 0.041 0.000 1.050 82 E CA -0.568 55.870 56.400 0.064 0.000 0.896 82 E CB 1.157 30.920 29.700 0.106 0.000 0.982 82 E HN 0.145 nan 8.360 nan 0.000 0.424 83 L N 1.837 123.078 121.223 0.031 0.000 2.292 83 L HA 0.042 4.381 4.340 -0.000 0.000 0.284 83 L C 1.316 178.197 176.870 0.017 0.000 1.065 83 L CA 0.324 55.175 54.840 0.018 0.000 0.806 83 L CB 1.376 43.443 42.059 0.012 0.000 1.175 83 L HN 0.508 nan 8.230 nan 0.000 0.431 84 S N 2.434 118.140 115.700 0.009 0.000 2.607 84 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 84 S C 0.482 175.081 174.600 -0.002 0.000 0.969 84 S CA 0.038 58.240 58.200 0.004 0.000 0.927 84 S CB 0.036 63.232 63.200 -0.006 0.000 0.772 84 S HN 0.403 nan 8.310 nan 0.000 0.533 85 L N 2.847 124.071 121.223 0.002 0.000 2.318 85 L HA 0.576 4.916 4.340 -0.000 0.000 0.277 85 L C -1.260 175.610 176.870 -0.001 0.000 1.008 85 L CA -0.455 54.387 54.840 0.004 0.000 0.846 85 L CB 1.342 43.409 42.059 0.015 0.000 1.220 85 L HN 0.035 nan 8.230 nan 0.000 0.423 86 V N 3.405 123.309 119.914 -0.016 0.000 2.483 86 V HA 0.463 4.582 4.120 -0.000 0.000 0.295 86 V C 0.459 176.519 176.094 -0.057 0.000 1.035 86 V CA -0.566 61.713 62.300 -0.034 0.000 0.896 86 V CB 2.051 33.845 31.823 -0.048 0.000 0.986 86 V HN 0.813 nan 8.190 nan 0.000 0.447 87 T N 5.008 119.524 114.554 -0.064 0.000 2.756 87 T HA 0.656 5.006 4.350 -0.000 0.000 0.290 87 T C -0.857 173.737 174.700 -0.177 0.000 0.985 87 T CA -0.553 61.492 62.100 -0.090 0.000 0.955 87 T CB 0.428 69.271 68.868 -0.041 0.000 0.930 87 T HN 0.199 nan 8.240 nan 0.000 0.451 88 L N 6.130 127.149 121.223 -0.339 0.000 2.325 88 L HA 0.617 4.956 4.340 -0.000 0.000 0.279 88 L C 0.953 177.436 176.870 -0.645 0.000 1.054 88 L CA -0.451 53.957 54.840 -0.719 0.000 0.804 88 L CB -0.350 40.924 42.059 -1.309 0.000 1.200 88 L HN 0.975 nan 8.230 nan 0.000 0.436 89 F N -0.801 119.140 119.950 -0.014 0.000 2.507 89 F HA -0.380 4.147 4.527 -0.000 0.000 0.745 89 F C 0.948 176.704 175.800 -0.073 0.000 0.517 89 F CA 0.820 58.797 58.000 -0.039 0.000 0.793 89 F CB -0.948 38.022 39.000 -0.051 0.000 1.733 89 F HN 0.735 nan 8.300 nan 0.000 0.275 90 R N 0.788 121.349 120.500 0.102 0.000 1.200 90 R HA -0.091 4.248 4.340 -0.000 0.000 0.419 90 R C -1.199 175.029 176.300 -0.121 0.000 1.345 90 R CA 0.567 56.621 56.100 -0.077 0.000 1.193 90 R CB -1.529 28.731 30.300 -0.066 0.000 3.456 90 R HN 1.311 nan 8.270 nan 0.000 0.497 91 C N 3.684 122.827 119.300 -0.262 0.000 2.913 91 C HA 1.002 5.462 4.460 -0.000 0.000 0.322 91 C C 0.195 175.069 174.990 -0.194 0.000 1.292 91 C CA -1.052 57.847 59.018 -0.198 0.000 1.649 91 C CB 1.330 28.951 27.740 -0.199 0.000 2.139 91 C HN 0.740 nan 8.230 nan 0.000 0.475 92 I N 0.716 121.207 120.570 -0.133 0.000 2.865 92 I HA 0.533 4.703 4.170 -0.000 0.000 0.302 92 I C -1.026 175.018 176.117 -0.121 0.000 1.140 92 I CA -0.381 60.822 61.300 -0.162 0.000 1.021 92 I CB 2.113 40.025 38.000 -0.146 0.000 1.233 92 I HN 0.648 nan 8.210 nan 0.000 0.427 93 Q N 3.498 123.193 119.800 -0.174 0.000 2.280 93 Q HA 0.338 4.678 4.340 -0.000 0.000 0.259 93 Q C -1.447 174.463 176.000 -0.151 0.000 0.964 93 Q CA -0.730 55.009 55.803 -0.107 0.000 0.844 93 Q CB 2.603 31.326 28.738 -0.024 0.000 1.334 93 Q HN 0.543 nan 8.270 nan 0.000 0.423 94 N N 2.311 120.954 118.700 -0.094 0.000 2.441 94 N HA 0.193 4.933 4.740 -0.000 0.000 0.251 94 N C -0.203 175.271 175.510 -0.060 0.000 1.242 94 N CA 0.460 53.460 53.050 -0.083 0.000 0.898 94 N CB 0.591 39.075 38.487 -0.005 0.000 1.100 94 N HN 0.407 nan 8.380 nan 0.000 0.443 95 M N 1.837 121.402 119.600 -0.057 0.000 2.578 95 M HA 0.501 4.981 4.480 -0.000 0.000 0.321 95 M C -1.966 174.347 176.300 0.022 0.000 1.182 95 M CA -2.162 53.126 55.300 -0.020 0.000 0.965 95 M CB 0.775 33.348 32.600 -0.045 0.000 1.694 95 M HN 0.237 nan 8.290 nan 0.000 0.461 96 P HA 0.314 nan 4.420 nan 0.000 0.307 96 P C 0.052 177.373 177.300 0.034 0.000 1.306 96 P CA -0.233 62.886 63.100 0.031 0.000 0.742 96 P CB 0.970 32.686 31.700 0.027 0.000 1.349 97 E N -1.670 118.548 120.200 0.030 0.000 2.434 97 E HA -0.018 4.331 4.350 -0.000 0.000 0.207 97 E C 1.225 177.839 176.600 0.023 0.000 0.929 97 E CA 0.440 56.857 56.400 0.029 0.000 1.001 97 E CB 0.072 29.788 29.700 0.026 0.000 1.016 97 E HN 0.540 nan 8.360 nan 0.000 0.502 98 T N -1.307 113.259 114.554 0.021 0.000 2.967 98 T HA 0.153 4.503 4.350 -0.000 0.000 0.238 98 T C 0.922 175.633 174.700 0.018 0.000 1.024 98 T CA 0.077 62.188 62.100 0.018 0.000 1.234 98 T CB -0.127 68.751 68.868 0.016 0.000 0.931 98 T HN 0.008 nan 8.240 nan 0.000 0.417 99 L N 2.841 124.075 121.223 0.019 0.000 2.599 99 L HA 0.447 4.787 4.340 -0.000 0.000 0.241 99 L C -2.699 174.186 176.870 0.024 0.000 1.207 99 L CA -2.125 52.727 54.840 0.020 0.000 0.987 99 L CB 0.757 42.827 42.059 0.017 0.000 1.318 99 L HN 0.133 nan 8.230 nan 0.000 0.458 100 P HA -0.060 nan 4.420 nan 0.000 0.257 100 P C -0.518 176.806 177.300 0.039 0.000 1.162 100 P CA 0.655 63.776 63.100 0.035 0.000 0.762 100 P CB 0.244 31.966 31.700 0.036 0.000 0.753 101 N N 3.287 122.015 118.700 0.047 0.000 3.153 101 N HA 0.075 4.815 4.740 -0.000 0.000 0.208 101 N C -0.324 175.220 175.510 0.057 0.000 1.462 101 N CA -0.300 52.777 53.050 0.044 0.000 0.754 101 N CB 0.525 39.031 38.487 0.031 0.000 1.558 101 N HN 0.236 nan 8.380 nan 0.000 0.605 102 N N 0.215 118.969 118.700 0.090 0.000 2.606 102 N HA 0.002 4.741 4.740 -0.000 0.000 0.208 102 N C -0.070 175.503 175.510 0.105 0.000 1.046 102 N CA 0.742 53.856 53.050 0.108 0.000 0.891 102 N CB 0.297 38.865 38.487 0.134 0.000 1.344 102 N HN 0.513 nan 8.380 nan 0.000 0.437 103 S N 0.174 115.924 115.700 0.084 0.000 3.215 103 S HA -0.212 4.258 4.470 -0.000 0.000 0.857 103 S C -0.614 174.059 174.600 0.121 0.000 1.076 103 S CA 0.085 58.291 58.200 0.010 0.000 1.173 103 S CB -1.412 61.791 63.200 0.006 0.000 0.827 103 S HN 0.469 nan 8.310 nan 0.000 0.258 104 C N 7.058 126.449 119.300 0.152 0.000 2.642 104 C HA 0.682 5.142 4.460 -0.000 0.000 0.344 104 C C -0.791 174.366 174.990 0.279 0.000 1.110 104 C CA -0.525 58.635 59.018 0.236 0.000 1.298 104 C CB 0.800 28.719 27.740 0.298 0.000 1.827 104 C HN 1.127 nan 8.230 nan 0.000 0.467 105 Y N 4.027 124.398 120.300 0.119 0.000 2.420 105 Y HA 0.751 5.301 4.550 -0.000 0.000 0.334 105 Y C 0.019 175.986 175.900 0.111 0.000 1.094 105 Y CA 0.262 58.440 58.100 0.130 0.000 1.126 105 Y CB 1.575 40.117 38.460 0.136 0.000 1.217 105 Y HN 0.753 nan 8.280 nan 0.000 0.462 106 S N 3.333 118.743 115.700 -0.483 0.000 2.535 106 S HA 0.879 5.349 4.470 -0.000 0.000 0.272 106 S C -1.771 172.483 174.600 -0.576 0.000 1.149 106 S CA 0.016 58.020 58.200 -0.327 0.000 0.888 106 S CB 0.903 64.003 63.200 -0.166 0.000 1.110 106 S HN 1.262 nan 8.310 nan 0.000 0.463 107 A N 1.856 124.388 122.820 -0.480 0.000 2.610 107 A HA 1.025 5.345 4.320 -0.000 0.000 0.291 107 A C -0.094 176.932 177.584 -0.929 0.000 1.086 107 A CA -0.168 51.469 52.037 -0.667 0.000 0.677 107 A CB 1.031 19.788 19.000 -0.406 0.000 1.278 107 A HN 1.785 nan 8.150 nan 0.000 0.414 108 G N -0.905 107.169 108.800 -1.210 0.000 2.495 108 G HA2 0.567 4.527 3.960 -0.000 0.000 0.294 108 G HA3 0.567 4.527 3.960 -0.000 0.000 0.294 108 G C -1.724 173.144 174.900 -0.053 0.000 1.397 108 G CA -0.525 44.081 45.100 -0.823 0.000 0.790 108 G HN 0.815 nan 8.290 nan 0.000 0.486 109 I N 0.517 121.281 120.570 0.324 0.000 2.493 109 I HA 0.722 4.891 4.170 -0.000 0.000 0.298 109 I C 0.329 176.723 176.117 0.462 0.000 0.998 109 I CA -0.763 60.795 61.300 0.430 0.000 1.137 109 I CB 1.994 40.218 38.000 0.374 0.000 1.310 109 I HN 0.817 nan 8.210 nan 0.000 0.445 110 A N 5.249 128.303 122.820 0.391 0.000 2.572 110 A HA 0.587 4.906 4.320 -0.000 0.000 0.295 110 A C -1.224 176.442 177.584 0.137 0.000 1.072 110 A CA -0.765 51.415 52.037 0.239 0.000 0.691 110 A CB 1.879 20.953 19.000 0.124 0.000 1.291 110 A HN 0.673 nan 8.150 nan 0.000 0.404 111 K N 1.422 121.791 120.400 -0.053 0.000 2.183 111 K HA 0.720 5.040 4.320 -0.000 0.000 0.274 111 K C -1.303 175.226 176.600 -0.118 0.000 1.009 111 K CA -0.285 55.803 56.287 -0.332 0.000 0.888 111 K CB 0.467 32.617 32.500 -0.584 0.000 1.078 111 K HN 0.623 nan 8.250 nan 0.000 0.459 112 L N 2.560 123.770 121.223 -0.023 0.000 2.309 112 L HA 0.533 4.873 4.340 -0.000 0.000 0.261 112 L C -0.466 176.398 176.870 -0.011 0.000 1.021 112 L CA -1.029 53.781 54.840 -0.051 0.000 0.823 112 L CB 2.210 44.145 42.059 -0.207 0.000 1.366 112 L HN 0.673 nan 8.230 nan 0.000 0.423 113 E N -0.176 119.983 120.200 -0.068 0.000 2.336 113 E HA 0.316 4.665 4.350 -0.000 0.000 0.267 113 E C -1.329 175.217 176.600 -0.091 0.000 0.906 113 E CA -0.981 55.387 56.400 -0.053 0.000 0.781 113 E CB 2.136 31.788 29.700 -0.081 0.000 1.261 113 E HN 0.442 nan 8.360 nan 0.000 0.436 114 E N 0.249 120.416 120.200 -0.056 0.000 2.765 114 E HA -0.037 4.313 4.350 -0.000 0.000 0.256 114 E C 0.669 177.198 176.600 -0.120 0.000 0.935 114 E CA 1.406 57.769 56.400 -0.062 0.000 0.954 114 E CB 0.152 29.836 29.700 -0.026 0.000 0.908 114 E HN 0.859 nan 8.360 nan 0.000 0.500 115 G N 3.793 112.528 108.800 -0.110 0.000 2.234 115 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.235 115 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.235 115 G C 0.035 174.856 174.900 -0.131 0.000 0.997 115 G CA -0.047 44.983 45.100 -0.118 0.000 0.623 115 G HN 0.572 nan 8.290 nan 0.000 0.514 116 D N 1.664 121.973 120.400 -0.152 0.000 2.382 116 D HA 0.481 5.121 4.640 -0.000 0.000 0.240 116 D C 0.594 176.813 176.300 -0.136 0.000 1.146 116 D CA 0.568 54.481 54.000 -0.144 0.000 0.897 116 D CB 0.671 41.374 40.800 -0.162 0.000 1.197 116 D HN 0.595 nan 8.370 nan 0.000 0.432 117 E N 0.541 120.679 120.200 -0.102 0.000 2.266 117 E HA 0.483 4.833 4.350 -0.000 0.000 0.268 117 E C -0.573 175.998 176.600 -0.048 0.000 0.879 117 E CA -0.711 55.643 56.400 -0.077 0.000 0.762 117 E CB 2.086 31.763 29.700 -0.038 0.000 1.199 117 E HN 0.196 nan 8.360 nan 0.000 0.422 118 L N 2.589 123.792 121.223 -0.032 0.000 2.331 118 L HA 0.471 4.810 4.340 -0.000 0.000 0.275 118 L C -0.246 176.781 176.870 0.261 0.000 1.022 118 L CA -0.625 54.254 54.840 0.064 0.000 0.812 118 L CB 1.477 43.507 42.059 -0.048 0.000 1.257 118 L HN 0.588 nan 8.230 nan 0.000 0.435 119 Q N 2.437 122.434 119.800 0.329 0.000 2.435 119 Q HA 0.528 4.868 4.340 -0.000 0.000 0.282 119 Q C -1.903 174.094 176.000 -0.004 0.000 1.020 119 Q CA -0.961 55.013 55.803 0.284 0.000 0.820 119 Q CB 2.676 31.569 28.738 0.258 0.000 1.436 119 Q HN 0.360 nan 8.270 nan 0.000 0.395 120 L N 1.761 122.824 121.223 -0.267 0.000 2.305 120 L HA 0.870 5.210 4.340 -0.000 0.000 0.284 120 L C -1.403 175.371 176.870 -0.160 0.000 1.013 120 L CA -0.073 54.537 54.840 -0.382 0.000 0.819 120 L CB 0.877 42.532 42.059 -0.672 0.000 1.227 120 L HN 0.949 nan 8.230 nan 0.000 0.417 121 A N 6.301 128.992 122.820 -0.214 0.000 2.386 121 A HA 0.769 5.089 4.320 -0.000 0.000 0.311 121 A C -0.847 176.446 177.584 -0.486 0.000 1.068 121 A CA -0.561 51.169 52.037 -0.511 0.000 0.743 121 A CB 1.192 19.929 19.000 -0.437 0.000 1.258 121 A HN 0.647 nan 8.150 nan 0.000 0.429 122 I N 2.684 122.880 120.570 -0.624 0.000 2.330 122 I HA 0.291 4.460 4.170 -0.000 0.000 0.289 122 I C -2.167 173.530 176.117 -0.700 0.000 1.001 122 I CA -2.060 58.968 61.300 -0.453 0.000 1.193 122 I CB 2.310 40.161 38.000 -0.248 0.000 1.345 122 I HN 0.365 nan 8.210 nan 0.000 0.461 123 P HA 0.169 nan 4.420 nan 0.000 0.232 123 P C -0.555 176.564 177.300 -0.302 0.000 1.738 123 P CA 0.321 62.962 63.100 -0.765 0.000 0.948 123 P CB -0.115 31.298 31.700 -0.478 0.000 1.943 124 R N -0.068 120.299 120.500 -0.221 0.000 2.739 124 R HA 0.225 4.565 4.340 -0.000 0.000 0.271 124 R C 0.826 177.119 176.300 -0.012 0.000 1.010 124 R CA -0.718 55.334 56.100 -0.080 0.000 0.897 124 R CB 1.693 31.932 30.300 -0.101 0.000 1.236 124 R HN 0.064 nan 8.270 nan 0.000 0.466 125 E N 0.786 120.998 120.200 0.021 0.000 2.028 125 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 125 E C -0.130 176.484 176.600 0.023 0.000 0.984 125 E CA 1.262 57.687 56.400 0.042 0.000 0.800 125 E CB 0.131 29.855 29.700 0.039 0.000 0.758 125 E HN 0.355 nan 8.360 nan 0.000 0.448 126 N N -0.326 118.377 118.700 0.005 0.000 2.703 126 N HA 0.230 4.970 4.740 -0.000 0.000 0.283 126 N C -1.388 174.116 175.510 -0.011 0.000 1.851 126 N CA -0.109 52.941 53.050 -0.001 0.000 0.826 126 N CB 1.576 40.065 38.487 0.003 0.000 1.239 126 N HN 0.072 nan 8.380 nan 0.000 0.495 127 A N 0.833 123.639 122.820 -0.024 0.000 2.584 127 A HA -0.026 4.294 4.320 -0.000 0.000 0.239 127 A C 0.312 177.895 177.584 -0.001 0.000 1.043 127 A CA 0.423 52.452 52.037 -0.014 0.000 0.756 127 A CB 0.212 19.202 19.000 -0.017 0.000 0.963 127 A HN 0.299 nan 8.150 nan 0.000 0.511 128 Q N 1.432 121.244 119.800 0.019 0.000 2.369 128 Q HA 0.430 4.770 4.340 -0.000 0.000 0.247 128 Q C -0.836 175.179 176.000 0.026 0.000 1.083 128 Q CA 0.279 56.091 55.803 0.015 0.000 0.905 128 Q CB 0.452 29.202 28.738 0.019 0.000 1.305 128 Q HN 0.582 nan 8.270 nan 0.000 0.465 129 I N 0.322 120.877 120.570 -0.024 0.000 2.846 129 I HA 0.284 4.454 4.170 -0.000 0.000 0.307 129 I C -0.031 176.030 176.117 -0.093 0.000 1.053 129 I CA -0.578 60.672 61.300 -0.083 0.000 1.050 129 I CB 2.223 40.140 38.000 -0.137 0.000 1.239 129 I HN 0.301 nan 8.210 nan 0.000 0.439 130 S N 3.924 119.550 115.700 -0.124 0.000 2.442 130 S HA 0.462 4.931 4.470 -0.000 0.000 0.297 130 S C -0.135 174.408 174.600 -0.094 0.000 1.131 130 S CA -0.392 57.756 58.200 -0.086 0.000 1.092 130 S CB 0.303 63.461 63.200 -0.070 0.000 0.998 130 S HN 0.402 nan 8.310 nan 0.000 0.478 131 L N 4.483 125.666 121.223 -0.066 0.000 2.851 131 L HA 0.433 4.773 4.340 -0.000 0.000 0.237 131 L C -0.046 176.824 176.870 -0.000 0.000 1.257 131 L CA 0.145 54.950 54.840 -0.058 0.000 1.061 131 L CB -0.334 41.684 42.059 -0.070 0.000 1.372 131 L HN 0.548 nan 8.230 nan 0.000 0.493 132 D N -0.626 119.784 120.400 0.016 0.000 2.255 132 D HA 0.232 4.872 4.640 -0.000 0.000 0.249 132 D C 1.398 177.765 176.300 0.113 0.000 1.078 132 D CA 0.283 54.316 54.000 0.055 0.000 0.896 132 D CB 1.844 42.671 40.800 0.045 0.000 1.194 132 D HN 0.165 nan 8.370 nan 0.000 0.429 133 G N 2.104 110.983 108.800 0.132 0.000 2.475 133 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 133 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 133 G C 0.934 175.982 174.900 0.248 0.000 1.125 133 G CA 0.729 45.943 45.100 0.190 0.000 0.755 133 G HN 0.494 nan 8.290 nan 0.000 0.565 134 D N 0.760 121.277 120.400 0.195 0.000 2.085 134 D HA -0.124 4.515 4.640 -0.000 0.000 0.199 134 D C 2.951 179.460 176.300 0.349 0.000 0.981 134 D CA 1.817 55.955 54.000 0.230 0.000 0.834 134 D CB -0.953 39.933 40.800 0.143 0.000 0.992 134 D HN 0.385 nan 8.370 nan 0.000 0.457 135 V N 0.104 120.134 119.914 0.193 0.000 2.427 135 V HA -0.045 4.075 4.120 -0.000 0.000 0.248 135 V C 1.253 177.309 176.094 -0.064 0.000 1.051 135 V CA 1.560 63.912 62.300 0.087 0.000 1.048 135 V CB -1.194 30.634 31.823 0.008 0.000 0.666 135 V HN 0.251 nan 8.190 nan 0.000 0.456 136 T N 0.434 114.988 114.554 -0.000 0.000 2.840 136 T HA 0.726 5.076 4.350 -0.000 0.000 0.287 136 T C -0.943 173.871 174.700 0.189 0.000 0.991 136 T CA -0.556 61.469 62.100 -0.124 0.000 0.964 136 T CB 1.346 70.135 68.868 -0.132 0.000 0.954 136 T HN 0.712 nan 8.240 nan 0.000 0.438 137 F N 1.115 121.213 119.950 0.247 0.000 2.662 137 F HA 0.898 5.425 4.527 -0.000 0.000 0.312 137 F C -1.912 173.887 175.800 -0.000 0.000 1.113 137 F CA -2.235 55.870 58.000 0.175 0.000 0.951 137 F CB 1.246 40.360 39.000 0.191 0.000 1.344 137 F HN 0.504 nan 8.300 nan 0.000 0.462 138 F N 1.482 121.228 119.950 -0.340 0.000 2.529 138 F HA 0.786 5.313 4.527 -0.000 0.000 0.320 138 F C 0.409 175.820 175.800 -0.648 0.000 1.118 138 F CA -1.415 56.223 58.000 -0.603 0.000 0.915 138 F CB 1.773 40.054 39.000 -1.198 0.000 1.161 138 F HN 0.824 nan 8.300 nan 0.000 0.445 139 G N 3.004 111.147 108.800 -1.096 0.000 2.711 139 G HA2 0.460 4.420 3.960 -0.000 0.000 0.186 139 G HA3 0.460 4.420 3.960 -0.000 0.000 0.186 139 G C -0.559 173.652 174.900 -1.148 0.000 1.635 139 G CA 0.189 44.058 45.100 -2.052 0.000 1.065 139 G HN 1.782 nan 8.290 nan 0.000 0.545 140 A N -1.944 120.456 122.820 -0.699 0.000 2.428 140 A HA 0.148 4.467 4.320 -0.000 0.000 0.683 140 A C -0.642 176.985 177.584 0.072 0.000 0.154 140 A CA 0.389 52.274 52.037 -0.254 0.000 0.065 140 A CB -1.638 17.099 19.000 -0.438 0.000 3.954 140 A HN 1.856 nan 8.150 nan 0.000 0.545 141 L N 2.415 123.829 121.223 0.318 0.000 2.436 141 L HA 0.786 5.126 4.340 -0.000 0.000 0.268 141 L C -0.114 176.953 176.870 0.327 0.000 0.974 141 L CA -0.771 54.277 54.840 0.347 0.000 0.826 141 L CB 1.551 43.857 42.059 0.412 0.000 1.291 141 L HN 0.797 nan 8.230 nan 0.000 0.406 142 K N 4.937 125.435 120.400 0.163 0.000 2.258 142 K HA 0.484 4.804 4.320 -0.000 0.000 0.284 142 K C -0.952 175.570 176.600 -0.128 0.000 1.051 142 K CA -0.523 55.638 56.287 -0.211 0.000 0.923 142 K CB 0.808 33.116 32.500 -0.319 0.000 1.046 142 K HN 0.643 nan 8.250 nan 0.000 0.474 143 L N 4.928 126.058 121.223 -0.154 0.000 2.439 143 L HA 0.274 4.614 4.340 -0.000 0.000 0.261 143 L C 0.465 177.289 176.870 -0.076 0.000 1.153 143 L CA -0.732 54.074 54.840 -0.057 0.000 0.808 143 L CB 0.514 42.575 42.059 0.004 0.000 1.126 143 L HN 0.571 nan 8.230 nan 0.000 0.460 144 L N 0.000 121.194 121.223 -0.048 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 144 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 144 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502