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_D 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 -0.615 113.943 114.554 0.007 0.000 2.938 2 T HA 0.703 5.054 4.350 0.000 0.000 0.285 2 T C -0.810 173.899 174.700 0.015 0.000 1.028 2 T CA -0.555 61.552 62.100 0.012 0.000 1.005 2 T CB 2.135 71.015 68.868 0.021 0.000 1.157 2 T HN 0.323 nan 8.240 nan 0.000 0.550 3 Q N 1.500 121.316 119.800 0.026 0.000 2.425 3 Q HA 0.313 4.653 4.340 0.000 0.000 0.254 3 Q C -1.085 174.957 176.000 0.071 0.000 1.032 3 Q CA -0.907 54.916 55.803 0.034 0.000 0.798 3 Q CB 1.033 29.791 28.738 0.033 0.000 1.210 3 Q HN 0.580 nan 8.270 nan 0.000 0.491 4 D N 2.108 122.550 120.400 0.070 0.000 2.423 4 D HA 0.139 4.779 4.640 0.000 0.000 0.238 4 D C -0.160 176.222 176.300 0.137 0.000 1.142 4 D CA 0.216 54.277 54.000 0.102 0.000 0.884 4 D CB 0.694 41.553 40.800 0.099 0.000 1.199 4 D HN 0.568 nan 8.370 nan 0.000 0.438 5 C N 0.827 120.208 119.300 0.136 0.000 3.171 5 C HA 0.780 5.240 4.460 0.000 0.000 0.336 5 C C -0.780 174.140 174.990 -0.116 0.000 1.198 5 C CA -1.166 57.917 59.018 0.108 0.000 1.319 5 C CB 0.173 28.067 27.740 0.258 0.000 1.682 5 C HN 0.650 nan 8.230 nan 0.000 0.497 6 L N 1.692 122.748 121.223 -0.279 0.000 2.436 6 L HA 0.731 5.071 4.340 0.000 0.000 0.268 6 L C -0.885 175.628 176.870 -0.595 0.000 0.974 6 L CA -0.023 54.512 54.840 -0.508 0.000 0.826 6 L CB 1.886 43.752 42.059 -0.322 0.000 1.291 6 L HN 0.984 nan 8.230 nan 0.000 0.406 7 Q N 3.416 122.757 119.800 -0.765 0.000 2.375 7 Q HA 0.592 4.933 4.340 0.000 0.000 0.271 7 Q C -1.927 173.887 176.000 -0.311 0.000 1.074 7 Q CA -0.789 54.732 55.803 -0.470 0.000 0.808 7 Q CB 2.180 30.752 28.738 -0.277 0.000 1.327 7 Q HN 0.559 nan 8.270 nan 0.000 0.441 8 L N 3.335 124.391 121.223 -0.279 0.000 2.333 8 L HA 0.625 4.965 4.340 0.000 0.000 0.269 8 L C -0.577 176.305 176.870 0.020 0.000 1.010 8 L CA -0.561 54.163 54.840 -0.192 0.000 0.818 8 L CB 1.856 43.607 42.059 -0.513 0.000 1.306 8 L HN 0.690 nan 8.230 nan 0.000 0.430 9 I N 0.812 121.540 120.570 0.264 0.000 2.608 9 I HA 0.551 4.721 4.170 0.000 0.000 0.295 9 I C -0.031 176.436 176.117 0.583 0.000 1.049 9 I CA -1.050 60.495 61.300 0.409 0.000 1.063 9 I CB 2.145 40.304 38.000 0.266 0.000 1.248 9 I HN 0.691 nan 8.210 nan 0.000 0.424 10 A N 3.148 126.275 122.820 0.511 0.000 2.520 10 A HA 0.050 4.370 4.320 0.000 0.000 0.245 10 A C -0.194 177.465 177.584 0.125 0.000 1.072 10 A CA 0.164 52.327 52.037 0.209 0.000 0.761 10 A CB -0.134 18.899 19.000 0.056 0.000 1.004 10 A HN 0.703 nan 8.150 nan 0.000 0.499 11 D N 2.284 122.712 120.400 0.045 0.000 2.468 11 D HA 0.207 4.847 4.640 0.000 0.000 0.218 11 D C 1.169 177.467 176.300 -0.004 0.000 1.155 11 D CA 0.423 54.447 54.000 0.040 0.000 0.924 11 D CB 0.125 40.948 40.800 0.038 0.000 1.029 11 D HN 0.421 nan 8.370 nan 0.000 0.515 12 S N 2.264 117.970 115.700 0.011 0.000 2.889 12 S HA -0.053 4.417 4.470 0.000 0.000 0.235 12 S C 0.713 175.312 174.600 -0.003 0.000 0.978 12 S CA 0.144 58.342 58.200 -0.003 0.000 1.010 12 S CB -0.213 62.993 63.200 0.011 0.000 0.799 12 S HN 0.591 nan 8.310 nan 0.000 0.534 13 E N 0.747 120.945 120.200 -0.003 0.000 3.029 13 E HA 0.130 4.481 4.350 0.000 0.000 0.196 13 E C -0.531 176.065 176.600 -0.007 0.000 0.973 13 E CA -0.073 56.327 56.400 -0.001 0.000 1.242 13 E CB 1.160 30.865 29.700 0.009 0.000 1.056 13 E HN 0.721 nan 8.360 nan 0.000 0.469 14 T N -2.234 112.308 114.554 -0.020 0.000 2.894 14 T HA 0.472 4.822 4.350 0.000 0.000 0.309 14 T C -3.021 171.656 174.700 -0.039 0.000 1.208 14 T CA -2.068 60.017 62.100 -0.025 0.000 1.016 14 T CB 1.828 70.682 68.868 -0.024 0.000 1.192 14 T HN -0.272 nan 8.240 nan 0.000 0.491 15 P HA 0.230 nan 4.420 nan 0.000 0.269 15 P C 0.228 177.498 177.300 -0.051 0.000 1.209 15 P CA -0.204 62.875 63.100 -0.035 0.000 0.776 15 P CB 0.170 31.856 31.700 -0.023 0.000 0.876 16 T N 0.840 115.360 114.554 -0.056 0.000 2.769 16 T HA 0.261 4.611 4.350 0.000 0.000 0.293 16 T C 0.566 175.252 174.700 -0.022 0.000 0.931 16 T CA -0.572 61.486 62.100 -0.071 0.000 1.139 16 T CB -0.680 68.140 68.868 -0.081 0.000 0.881 16 T HN 0.167 nan 8.240 nan 0.000 0.532 17 I N 2.778 123.344 120.570 -0.007 0.000 2.826 17 I HA -0.009 4.161 4.170 0.000 0.000 0.295 17 I C 0.755 176.952 176.117 0.134 0.000 1.213 17 I CA 0.315 61.640 61.300 0.042 0.000 1.436 17 I CB 0.204 38.218 38.000 0.022 0.000 1.348 17 I HN 0.627 nan 8.210 nan 0.000 0.570 18 Q N 6.759 126.617 119.800 0.097 0.000 2.316 18 Q HA 0.593 4.933 4.340 0.000 0.000 0.264 18 Q C -0.874 175.201 176.000 0.124 0.000 0.987 18 Q CA -0.629 55.252 55.803 0.131 0.000 0.852 18 Q CB 1.777 30.556 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 0.200 0.000 2.592 19 K HA 0.443 4.763 4.320 0.000 0.000 0.259 19 K C -0.467 176.221 176.600 0.147 0.000 0.937 19 K CA 0.167 56.527 56.287 0.122 0.000 0.874 19 K CB 0.819 33.328 32.500 0.016 0.000 1.339 19 K HN 0.689 nan 8.250 nan 0.000 0.425 20 G N 3.188 112.008 108.800 0.034 0.000 2.356 20 G HA2 -0.339 3.622 3.960 0.000 0.000 0.296 20 G HA3 -0.339 3.622 3.960 0.000 0.000 0.296 20 G C 0.180 175.064 174.900 -0.028 0.000 1.022 20 G CA 1.421 46.493 45.100 -0.047 0.000 0.961 20 G HN 2.081 nan 8.290 nan 0.000 0.510 21 S N -3.526 112.219 115.700 0.075 0.000 3.581 21 S HA -0.271 4.199 4.470 0.000 0.000 0.354 21 S C 0.114 174.915 174.600 0.334 0.000 1.059 21 S CA 1.647 59.930 58.200 0.138 0.000 1.060 21 S CB -2.038 61.217 63.200 0.092 0.000 0.908 21 S HN 1.691 nan 8.310 nan 0.000 0.475 22 Y N 0.387 120.715 120.300 0.046 0.000 2.499 22 Y HA 0.637 5.187 4.550 0.000 0.000 0.347 22 Y C 0.604 176.462 175.900 -0.069 0.000 0.987 22 Y CA -1.312 56.754 58.100 -0.056 0.000 1.044 22 Y CB 2.319 40.759 38.460 -0.033 0.000 1.245 22 Y HN 0.317 nan 8.280 nan 0.000 0.461 23 T N 4.183 118.633 114.554 -0.173 0.000 2.794 23 T HA 0.570 4.920 4.350 0.000 0.000 0.280 23 T C -1.052 173.417 174.700 -0.385 0.000 0.987 23 T CA -0.400 61.619 62.100 -0.135 0.000 0.993 23 T CB 0.153 68.948 68.868 -0.121 0.000 0.939 23 T HN 0.187 nan 8.240 nan 0.000 0.449 24 F N 1.653 121.548 119.950 -0.092 0.000 2.449 24 F HA 0.438 4.965 4.527 0.000 0.000 0.342 24 F C 0.249 175.866 175.800 -0.305 0.000 1.127 24 F CA -1.205 56.700 58.000 -0.159 0.000 0.975 24 F CB 1.209 40.152 39.000 -0.094 0.000 1.146 24 F HN 0.224 nan 8.300 nan 0.000 0.444 25 V N 5.079 124.764 119.914 -0.383 0.000 2.585 25 V HA 0.096 4.216 4.120 0.000 0.000 0.296 25 V C -2.095 173.449 176.094 -0.917 0.000 1.035 25 V CA -1.297 60.559 62.300 -0.739 0.000 1.084 25 V CB 0.435 31.518 31.823 -1.233 0.000 0.953 25 V HN 0.480 nan 8.190 nan 0.000 0.483 26 P HA 0.168 nan 4.420 nan 0.000 0.280 26 P C -0.785 176.295 177.300 -0.367 0.000 1.300 26 P CA -0.138 62.739 63.100 -0.371 0.000 0.785 26 P CB 0.240 31.828 31.700 -0.187 0.000 0.874 27 W N 4.008 125.332 121.300 0.041 0.000 2.253 27 W HA 0.554 5.214 4.660 0.000 0.000 0.348 27 W C -0.199 176.347 176.519 0.045 0.000 1.229 27 W CA -0.722 56.655 57.345 0.053 0.000 1.335 27 W CB 0.665 30.174 29.460 0.081 0.000 1.165 27 W HN 0.138 nan 8.180 nan 0.000 0.631 28 L N 2.282 123.743 121.223 0.397 0.000 2.543 28 L HA 0.365 4.705 4.340 0.000 0.000 0.265 28 L C -1.087 175.886 176.870 0.172 0.000 0.945 28 L CA -0.955 54.015 54.840 0.217 0.000 0.869 28 L CB 1.397 43.559 42.059 0.172 0.000 1.294 28 L HN 0.322 nan 8.230 nan 0.000 0.405 29 L N 2.937 124.223 121.223 0.106 0.000 2.559 29 L HA 0.156 4.496 4.340 0.000 0.000 0.274 29 L C 1.156 178.070 176.870 0.073 0.000 1.205 29 L CA 1.294 56.164 54.840 0.051 0.000 0.907 29 L CB 0.957 43.035 42.059 0.031 0.000 1.153 29 L HN 0.872 nan 8.230 nan 0.000 0.490 30 S N 5.002 120.734 115.700 0.052 0.000 2.371 30 S HA 0.252 4.723 4.470 0.000 0.000 0.219 30 S C 0.030 174.766 174.600 0.227 0.000 1.040 30 S CA 0.552 58.833 58.200 0.136 0.000 0.958 30 S CB -0.025 63.268 63.200 0.155 0.000 0.860 30 S HN 0.692 nan 8.310 nan 0.000 0.487 31 F N 0.027 119.987 119.950 0.016 0.000 2.725 31 F HA 0.672 5.199 4.527 0.000 0.000 0.309 31 F C -1.365 174.439 175.800 0.006 0.000 1.132 31 F CA -1.158 56.850 58.000 0.012 0.000 0.957 31 F CB 1.080 40.088 39.000 0.012 0.000 1.286 31 F HN -0.007 nan 8.300 nan 0.000 0.440 32 K N 3.218 123.657 120.400 0.064 0.000 2.507 32 K HA 0.624 4.944 4.320 0.000 0.000 0.251 32 K C -1.830 174.866 176.600 0.161 0.000 0.943 32 K CA -0.804 55.447 56.287 -0.060 0.000 0.794 32 K CB 2.088 34.560 32.500 -0.047 0.000 1.188 32 K HN 1.031 nan 8.250 nan 0.000 0.428 33 R N 3.142 123.740 120.500 0.165 0.000 2.476 33 R HA 0.540 4.880 4.340 0.000 0.000 0.305 33 R C -0.400 175.969 176.300 0.115 0.000 0.965 33 R CA 0.401 56.622 56.100 0.201 0.000 0.867 33 R CB 1.469 31.968 30.300 0.331 0.000 1.176 33 R HN 0.923 nan 8.270 nan 0.000 0.447 34 G N 1.536 110.386 108.800 0.084 0.000 2.587 34 G HA2 -0.277 3.684 3.960 0.000 0.000 0.212 34 G HA3 -0.277 3.684 3.960 0.000 0.000 0.212 34 G C 0.128 175.057 174.900 0.049 0.000 1.327 34 G CA -0.051 45.088 45.100 0.064 0.000 0.898 34 G HN 0.836 nan 8.290 nan 0.000 0.551 35 S N -1.682 114.047 115.700 0.048 0.000 2.589 35 S HA 0.546 5.016 4.470 0.000 0.000 0.235 35 S C 2.306 176.935 174.600 0.048 0.000 1.051 35 S CA 1.262 59.485 58.200 0.039 0.000 0.978 35 S CB 0.529 63.750 63.200 0.035 0.000 0.929 35 S HN 2.204 nan 8.310 nan 0.000 0.523 36 A N 1.334 124.201 122.820 0.079 0.000 2.125 36 A HA 0.382 4.702 4.320 0.000 0.000 0.219 36 A C 0.717 178.359 177.584 0.097 0.000 1.156 36 A CA 0.705 52.819 52.037 0.129 0.000 0.671 36 A CB -0.451 18.680 19.000 0.220 0.000 0.794 36 A HN 0.577 nan 8.150 nan 0.000 0.459 37 L N -1.416 119.830 121.223 0.038 0.000 2.388 37 L HA 0.620 4.960 4.340 0.000 0.000 0.264 37 L C -0.537 176.293 176.870 -0.066 0.000 0.998 37 L CA -0.586 54.226 54.840 -0.046 0.000 0.817 37 L CB 2.299 44.314 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 -0.092 0.000 2.433 38 E HA 0.387 4.737 4.350 0.000 0.000 0.278 38 E C -1.588 174.960 176.600 -0.085 0.000 0.976 38 E CA -0.905 55.450 56.400 -0.074 0.000 0.793 38 E CB 2.702 32.374 29.700 -0.046 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 -0.059 0.000 2.277 39 E HA 0.404 4.754 4.350 0.000 0.000 0.274 39 E C -0.642 175.950 176.600 -0.014 0.000 1.022 39 E CA -0.512 55.866 56.400 -0.037 0.000 0.853 39 E CB 1.445 31.139 29.700 -0.010 0.000 1.086 39 E HN 0.107 nan 8.360 nan 0.000 0.397 40 K N 2.667 123.070 120.400 0.004 0.000 2.707 40 K HA 0.051 4.371 4.320 0.000 0.000 0.283 40 K C -1.305 175.308 176.600 0.022 0.000 1.105 40 K CA -0.258 56.031 56.287 0.005 0.000 1.018 40 K CB 0.547 33.039 32.500 -0.014 0.000 1.315 40 K HN 0.649 nan 8.250 nan 0.000 0.495 41 E N 3.119 123.334 120.200 0.025 0.000 2.210 41 E HA -0.341 4.009 4.350 0.000 0.000 0.201 41 E C -0.337 176.296 176.600 0.055 0.000 1.339 41 E CA 0.819 57.233 56.400 0.023 0.000 0.699 41 E CB -1.279 28.418 29.700 -0.006 0.000 1.126 41 E HN 0.930 nan 8.360 nan 0.000 0.355 42 N N -0.479 118.290 118.700 0.117 0.000 2.741 42 N HA -0.229 4.511 4.740 0.000 0.000 0.251 42 N C -0.707 174.997 175.510 0.324 0.000 1.112 42 N CA 1.718 54.915 53.050 0.244 0.000 0.750 42 N CB -0.123 38.457 38.487 0.155 0.000 1.119 42 N HN 0.378 nan 8.380 nan 0.000 0.561 43 K N 0.160 120.673 120.400 0.189 0.000 2.444 43 K HA 0.558 4.878 4.320 0.000 0.000 0.252 43 K C -0.381 176.254 176.600 0.059 0.000 0.993 43 K CA -0.687 55.702 56.287 0.171 0.000 0.847 43 K CB 1.712 34.274 32.500 0.104 0.000 1.340 43 K HN 0.011 nan 8.250 nan 0.000 0.446 44 I N 2.694 123.265 120.570 0.002 0.000 2.315 44 I HA 0.179 4.349 4.170 0.000 0.000 0.291 44 I C -0.663 175.371 176.117 -0.138 0.000 1.006 44 I CA -0.839 60.374 61.300 -0.145 0.000 1.265 44 I CB 0.878 38.677 38.000 -0.336 0.000 1.387 44 I HN 0.262 nan 8.210 nan 0.000 0.475 45 L N 8.456 129.602 121.223 -0.128 0.000 2.275 45 L HA 0.418 4.759 4.340 0.000 0.000 0.288 45 L C -0.383 176.392 176.870 -0.159 0.000 1.046 45 L CA -0.249 54.518 54.840 -0.121 0.000 0.805 45 L CB 1.491 43.503 42.059 -0.078 0.000 1.193 45 L HN 0.281 nan 8.230 nan 0.000 0.426 46 V N 6.573 126.373 119.914 -0.191 0.000 2.432 46 V HA 0.273 4.393 4.120 0.000 0.000 0.271 46 V C 0.887 176.921 176.094 -0.100 0.000 1.046 46 V CA -0.412 61.756 62.300 -0.221 0.000 0.945 46 V CB 0.749 32.382 31.823 -0.317 0.000 0.992 46 V HN 0.743 nan 8.190 nan 0.000 0.471 47 K N 2.899 123.277 120.400 -0.036 0.000 2.353 47 K HA 0.312 4.633 4.320 0.000 0.000 0.195 47 K C 0.228 176.853 176.600 0.043 0.000 1.031 47 K CA 0.286 56.574 56.287 0.002 0.000 1.079 47 K CB 0.674 33.179 32.500 0.008 0.000 0.857 47 K HN 0.713 nan 8.250 nan 0.000 0.535 48 E N 0.688 120.949 120.200 0.101 0.000 2.291 48 E HA 0.083 4.433 4.350 0.000 0.000 0.276 48 E C -0.907 175.819 176.600 0.210 0.000 0.896 48 E CA -0.387 56.092 56.400 0.131 0.000 0.774 48 E CB 1.996 31.777 29.700 0.135 0.000 1.227 48 E HN 0.023 nan 8.360 nan 0.000 0.413 49 T N 0.306 114.941 114.554 0.135 0.000 2.918 49 T HA 0.658 5.008 4.350 0.000 0.000 0.302 49 T C 0.571 175.366 174.700 0.158 0.000 1.045 49 T CA 0.459 62.650 62.100 0.151 0.000 1.114 49 T CB 1.145 70.055 68.868 0.069 0.000 0.965 49 T HN 0.685 nan 8.240 nan 0.000 0.540 50 G N 1.060 109.962 108.800 0.170 0.000 2.344 50 G HA2 0.352 4.312 3.960 0.000 0.000 0.282 50 G HA3 0.352 4.312 3.960 0.000 0.000 0.282 50 G C -2.093 172.718 174.900 -0.149 0.000 1.281 50 G CA -1.073 44.016 45.100 -0.018 0.000 0.877 50 G HN 0.706 nan 8.290 nan 0.000 0.494 51 Y N -0.043 120.155 120.300 -0.170 0.000 2.328 51 Y HA 0.731 5.281 4.550 0.000 0.000 0.337 51 Y C -0.202 175.561 175.900 -0.228 0.000 1.008 51 Y CA -0.223 57.854 58.100 -0.038 0.000 1.129 51 Y CB 1.383 39.841 38.460 -0.004 0.000 1.185 51 Y HN 0.363 nan 8.280 nan 0.000 0.476 52 F N 3.073 123.131 119.950 0.181 0.000 2.546 52 F HA 0.403 4.931 4.527 0.000 0.000 0.320 52 F C -0.743 175.217 175.800 0.267 0.000 1.076 52 F CA -1.452 56.657 58.000 0.183 0.000 0.928 52 F CB 1.266 40.312 39.000 0.077 0.000 1.189 52 F HN 0.271 nan 8.300 nan 0.000 0.465 53 F N 4.168 124.305 119.950 0.311 0.000 2.405 53 F HA 0.719 5.246 4.527 0.000 0.000 0.355 53 F C -0.925 175.042 175.800 0.278 0.000 1.121 53 F CA -1.139 57.015 58.000 0.256 0.000 1.112 53 F CB 0.371 39.493 39.000 0.205 0.000 1.126 53 F HN 0.264 nan 8.300 nan 0.000 0.481 54 I N 8.175 128.541 120.570 -0.340 0.000 2.465 54 I HA 0.361 4.532 4.170 0.000 0.000 0.291 54 I C -1.093 174.734 176.117 -0.482 0.000 1.014 54 I CA -0.935 60.190 61.300 -0.293 0.000 1.093 54 I CB 1.500 39.529 38.000 0.049 0.000 1.267 54 I HN 0.643 nan 8.210 nan 0.000 0.431 55 Y N 3.306 123.366 120.300 -0.400 0.000 2.665 55 Y HA 1.007 5.557 4.550 0.000 0.000 0.336 55 Y C -0.162 175.728 175.900 -0.017 0.000 1.085 55 Y CA -1.458 56.440 58.100 -0.336 0.000 1.096 55 Y CB 1.923 40.270 38.460 -0.188 0.000 1.301 55 Y HN 0.630 nan 8.280 nan 0.000 0.493 56 G N 0.715 109.524 108.800 0.016 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 -2.644 172.208 174.900 -0.080 0.000 1.575 56 G CA -0.959 44.192 45.100 0.084 0.000 0.890 56 G HN 0.878 nan 8.290 nan 0.000 0.612 57 Q N 0.385 119.960 119.800 -0.374 0.000 2.397 57 Q HA 0.789 5.129 4.340 0.000 0.000 0.275 57 Q C -1.704 173.942 176.000 -0.589 0.000 1.090 57 Q CA -0.837 54.706 55.803 -0.433 0.000 0.809 57 Q CB 2.999 31.392 28.738 -0.575 0.000 1.362 57 Q HN 0.591 nan 8.270 nan 0.000 0.431 58 V N 3.426 123.028 119.914 -0.520 0.000 2.841 58 V HA 0.408 4.529 4.120 0.000 0.000 0.310 58 V C -0.911 174.789 176.094 -0.657 0.000 1.090 58 V CA -0.826 61.078 62.300 -0.660 0.000 0.930 58 V CB 2.068 33.321 31.823 -0.950 0.000 1.014 58 V HN 0.807 nan 8.190 nan 0.000 0.425 59 L N 4.782 125.682 121.223 -0.539 0.000 2.262 59 L HA 0.555 4.896 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 -0.411 54.206 54.840 -0.372 0.000 0.820 59 L CB 0.667 42.623 42.059 -0.171 0.000 1.204 59 L HN 0.645 nan 8.230 nan 0.000 0.424 60 Y N 2.353 122.632 120.300 -0.036 0.000 2.327 60 Y HA 0.176 4.726 4.550 0.000 0.000 0.336 60 Y C 1.372 177.253 175.900 -0.032 0.000 1.035 60 Y CA -0.458 57.616 58.100 -0.043 0.000 1.165 60 Y CB 1.462 39.895 38.460 -0.045 0.000 1.181 60 Y HN 0.585 nan 8.280 nan 0.000 0.494 61 T N -2.410 112.205 114.554 0.101 0.000 3.200 61 T HA 0.089 4.439 4.350 0.000 0.000 0.284 61 T C -0.200 174.531 174.700 0.052 0.000 1.009 61 T CA -0.499 61.634 62.100 0.055 0.000 0.907 61 T CB -0.026 68.854 68.868 0.019 0.000 1.120 61 T HN 0.490 nan 8.240 nan 0.000 0.534 62 D N 2.548 122.991 120.400 0.072 0.000 2.264 62 D HA 0.181 4.821 4.640 0.000 0.000 0.249 62 D C 0.640 176.950 176.300 0.018 0.000 1.070 62 D CA -0.364 53.656 54.000 0.035 0.000 0.912 62 D CB 1.493 42.307 40.800 0.024 0.000 1.193 62 D HN 0.495 nan 8.370 nan 0.000 0.427 63 K N -0.174 120.234 120.400 0.014 0.000 2.498 63 K HA 0.105 4.426 4.320 0.000 0.000 0.207 63 K C 0.342 176.959 176.600 0.028 0.000 1.033 63 K CA -0.415 55.883 56.287 0.019 0.000 1.138 63 K CB -0.175 32.340 32.500 0.026 0.000 0.860 63 K HN 0.196 nan 8.250 nan 0.000 0.490 64 T N -0.428 114.130 114.554 0.006 0.000 4.309 64 T HA -0.012 4.338 4.350 0.000 0.000 0.242 64 T C 0.667 175.399 174.700 0.053 0.000 1.142 64 T CA -0.310 61.823 62.100 0.055 0.000 1.042 64 T CB -1.153 67.733 68.868 0.031 0.000 1.366 64 T HN 0.544 nan 8.240 nan 0.000 0.942 65 Y N -0.517 119.760 120.300 -0.038 0.000 4.053 65 Y HA -0.423 4.127 4.550 0.000 0.000 0.361 65 Y C 0.021 175.886 175.900 -0.059 0.000 1.000 65 Y CA 1.148 59.224 58.100 -0.040 0.000 2.443 65 Y CB -1.748 36.692 38.460 -0.033 0.000 1.032 65 Y HN 1.052 nan 8.280 nan 0.000 0.520 66 A N 1.026 123.307 122.820 -0.899 0.000 2.500 66 A HA 0.683 5.003 4.320 0.000 0.000 0.288 66 A C -0.639 176.579 177.584 -0.610 0.000 1.045 66 A CA -0.470 51.074 52.037 -0.820 0.000 0.830 66 A CB 0.795 19.070 19.000 -1.207 0.000 1.337 66 A HN 0.272 nan 8.150 nan 0.000 0.400 67 M N 1.000 120.271 119.600 -0.548 0.000 2.761 67 M HA 0.898 5.379 4.480 0.000 0.000 0.305 67 M C 0.443 176.257 176.300 -0.811 0.000 1.235 67 M CA -0.127 54.728 55.300 -0.743 0.000 0.850 67 M CB 1.830 33.812 32.600 -1.031 0.000 1.744 67 M HN 1.565 nan 8.290 nan 0.000 0.480 68 G N 0.229 108.505 108.800 -0.872 0.000 2.325 68 G HA2 0.478 4.438 3.960 0.000 0.000 0.297 68 G HA3 0.478 4.438 3.960 0.000 0.000 0.297 68 G C -1.836 173.019 174.900 -0.075 0.000 1.448 68 G CA -0.778 44.080 45.100 -0.404 0.000 0.838 68 G HN 1.021 nan 8.290 nan 0.000 0.579 69 H N -1.406 117.638 119.070 -0.043 0.000 2.949 69 H HA 0.825 5.381 4.556 0.000 0.000 0.356 69 H C -1.328 173.935 175.328 -0.108 0.000 1.212 69 H CA -1.084 54.910 56.048 -0.089 0.000 1.136 69 H CB 1.668 31.409 29.762 -0.036 0.000 1.869 69 H HN 0.559 nan 8.280 nan 0.000 0.556 70 L N 1.324 122.516 121.223 -0.052 0.000 2.362 70 L HA 0.505 4.845 4.340 0.000 0.000 0.271 70 L C -0.274 176.589 176.870 -0.012 0.000 1.002 70 L CA -0.923 53.875 54.840 -0.070 0.000 0.818 70 L CB 2.434 44.438 42.059 -0.090 0.000 1.298 70 L HN 0.445 nan 8.230 nan 0.000 0.420 71 I N 2.502 123.083 120.570 0.018 0.000 2.330 71 I HA 0.295 4.465 4.170 0.000 0.000 0.286 71 I C -0.362 175.749 176.117 -0.010 0.000 1.025 71 I CA -0.247 61.092 61.300 0.066 0.000 1.197 71 I CB 1.342 39.481 38.000 0.233 0.000 1.358 71 I HN 0.637 nan 8.210 nan 0.000 0.467 72 Q N 6.014 125.830 119.800 0.028 0.000 2.248 72 Q HA 0.600 4.940 4.340 0.000 0.000 0.263 72 Q C -0.537 175.467 176.000 0.007 0.000 1.007 72 Q CA -0.989 54.816 55.803 0.004 0.000 0.877 72 Q CB 2.947 31.715 28.738 0.049 0.000 1.315 72 Q HN 0.477 nan 8.270 nan 0.000 0.454 73 R N 1.146 121.626 120.500 -0.033 0.000 2.534 73 R HA 0.327 4.668 4.340 0.000 0.000 0.301 73 R C -1.205 175.077 176.300 -0.031 0.000 0.961 73 R CA -0.561 55.511 56.100 -0.046 0.000 0.871 73 R CB 1.075 31.323 30.300 -0.086 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 0.221 4.542 4.320 0.000 0.000 0.262 74 K C -0.594 175.976 176.600 -0.051 0.000 1.052 74 K CA -0.469 55.800 56.287 -0.030 0.000 0.946 74 K CB 1.559 34.046 32.500 -0.023 0.000 1.220 74 K HN 0.362 nan 8.250 nan 0.000 0.450 75 K N 1.501 121.876 120.400 -0.041 0.000 2.489 75 K HA -0.023 4.297 4.320 0.000 0.000 0.278 75 K C 1.111 177.671 176.600 -0.068 0.000 1.000 75 K CA -0.274 55.984 56.287 -0.048 0.000 1.012 75 K CB 0.800 33.298 32.500 -0.003 0.000 0.903 75 K HN 0.246 nan 8.250 nan 0.000 0.485 76 V N 1.939 121.769 119.914 -0.139 0.000 2.407 76 V HA -0.115 4.006 4.120 0.000 0.000 0.245 76 V C 0.718 176.781 176.094 -0.052 0.000 1.041 76 V CA 1.195 63.390 62.300 -0.175 0.000 1.040 76 V CB -0.551 31.036 31.823 -0.393 0.000 0.671 76 V HN 0.638 nan 8.190 nan 0.000 0.455 77 H N -1.256 117.772 119.070 -0.070 0.000 2.479 77 H HA 0.641 5.197 4.556 0.000 0.000 0.335 77 H C 0.395 175.625 175.328 -0.163 0.000 1.142 77 H CA -0.640 55.306 56.048 -0.170 0.000 1.234 77 H CB 2.194 31.886 29.762 -0.117 0.000 1.503 77 H HN -0.103 nan 8.280 nan 0.000 0.510 78 V N 0.809 120.583 119.914 -0.233 0.000 3.264 78 V HA 0.187 4.307 4.120 0.000 0.000 0.217 78 V C -0.549 175.560 176.094 0.025 0.000 1.236 78 V CA -0.061 62.186 62.300 -0.088 0.000 1.287 78 V CB -0.140 31.645 31.823 -0.063 0.000 1.241 78 V HN 0.805 nan 8.190 nan 0.000 0.518 79 F N -0.178 119.782 119.950 0.016 0.000 2.144 79 F HA 0.190 4.717 4.527 0.000 0.000 0.510 79 F C 1.207 177.010 175.800 0.005 0.000 1.277 79 F CA 0.489 58.492 58.000 0.005 0.000 1.638 79 F CB -1.588 37.417 39.000 0.008 0.000 2.620 79 F HN 0.702 nan 8.300 nan 0.000 0.724 80 G N 2.820 111.720 108.800 0.167 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 0.445 175.385 174.900 0.066 0.000 1.295 80 G CA 0.853 46.012 45.100 0.098 0.000 0.999 80 G HN 1.647 nan 8.290 nan 0.000 0.548 81 D N 1.479 121.914 120.400 0.058 0.000 2.460 81 D HA 0.209 4.850 4.640 0.000 0.000 0.229 81 D C 0.549 176.876 176.300 0.044 0.000 1.170 81 D CA 0.194 54.218 54.000 0.040 0.000 0.827 81 D CB -0.261 40.557 40.800 0.029 0.000 0.973 81 D HN 0.651 nan 8.370 nan 0.000 0.496 82 E N 0.120 120.358 120.200 0.064 0.000 2.383 82 E HA 0.203 4.553 4.350 0.000 0.000 0.264 82 E C -0.379 176.246 176.600 0.041 0.000 1.050 82 E CA -0.559 55.879 56.400 0.064 0.000 0.896 82 E CB 1.158 30.922 29.700 0.106 0.000 0.982 82 E HN 0.145 nan 8.360 nan 0.000 0.424 83 L N 1.831 123.072 121.223 0.031 0.000 2.292 83 L HA 0.040 4.380 4.340 0.000 0.000 0.284 83 L C 1.317 178.197 176.870 0.017 0.000 1.065 83 L CA 0.330 55.181 54.840 0.018 0.000 0.806 83 L CB 1.382 43.449 42.059 0.012 0.000 1.175 83 L HN 0.509 nan 8.230 nan 0.000 0.431 84 S N 2.447 118.152 115.700 0.009 0.000 2.607 84 S HA 0.103 4.573 4.470 0.000 0.000 0.224 84 S C 0.484 175.083 174.600 -0.002 0.000 0.969 84 S CA 0.043 58.245 58.200 0.004 0.000 0.927 84 S CB 0.039 63.235 63.200 -0.006 0.000 0.772 84 S HN 0.401 nan 8.310 nan 0.000 0.533 85 L N 2.858 124.082 121.223 0.001 0.000 2.318 85 L HA 0.576 4.916 4.340 0.000 0.000 0.277 85 L C -1.260 175.609 176.870 -0.001 0.000 1.008 85 L CA -0.458 54.384 54.840 0.003 0.000 0.846 85 L CB 1.333 43.401 42.059 0.014 0.000 1.220 85 L HN 0.033 nan 8.230 nan 0.000 0.423 86 V N 3.419 123.323 119.914 -0.017 0.000 2.483 86 V HA 0.463 4.583 4.120 0.000 0.000 0.295 86 V C 0.460 176.519 176.094 -0.058 0.000 1.035 86 V CA -0.567 61.712 62.300 -0.035 0.000 0.896 86 V CB 2.045 33.839 31.823 -0.049 0.000 0.986 86 V HN 0.813 nan 8.190 nan 0.000 0.447 87 T N 5.009 119.524 114.554 -0.065 0.000 2.756 87 T HA 0.657 5.007 4.350 0.000 0.000 0.290 87 T C -0.850 173.743 174.700 -0.179 0.000 0.985 87 T CA -0.555 61.490 62.100 -0.092 0.000 0.955 87 T CB 0.429 69.271 68.868 -0.043 0.000 0.930 87 T HN 0.199 nan 8.240 nan 0.000 0.451 88 L N 6.097 127.115 121.223 -0.342 0.000 2.343 88 L HA 0.617 4.957 4.340 0.000 0.000 0.275 88 L C 0.965 177.449 176.870 -0.644 0.000 1.056 88 L CA -0.457 53.952 54.840 -0.718 0.000 0.804 88 L CB -0.363 40.913 42.059 -1.306 0.000 1.203 88 L HN 0.974 nan 8.230 nan 0.000 0.440 89 F N -0.848 119.093 119.950 -0.016 0.000 2.507 89 F HA -0.380 4.147 4.527 0.000 0.000 0.745 89 F C 0.953 176.708 175.800 -0.076 0.000 0.517 89 F CA 0.824 58.799 58.000 -0.042 0.000 0.793 89 F CB -0.951 38.016 39.000 -0.055 0.000 1.733 89 F HN 0.737 nan 8.300 nan 0.000 0.275 90 R N 0.797 121.356 120.500 0.099 0.000 1.200 90 R HA -0.094 4.246 4.340 0.000 0.000 0.419 90 R C -1.193 175.033 176.300 -0.123 0.000 1.345 90 R CA 0.583 56.635 56.100 -0.079 0.000 1.193 90 R CB -1.518 28.741 30.300 -0.068 0.000 3.456 90 R HN 1.312 nan 8.270 nan 0.000 0.497 91 C N 3.683 122.825 119.300 -0.262 0.000 3.044 91 C HA 1.002 5.463 4.460 0.000 0.000 0.315 91 C C 0.175 175.048 174.990 -0.196 0.000 1.320 91 C CA -1.049 57.848 59.018 -0.200 0.000 1.582 91 C CB 1.338 28.957 27.740 -0.202 0.000 2.039 91 C HN 0.742 nan 8.230 nan 0.000 0.466 92 I N 0.719 121.208 120.570 -0.134 0.000 2.865 92 I HA 0.533 4.703 4.170 0.000 0.000 0.302 92 I C -1.035 175.009 176.117 -0.122 0.000 1.140 92 I CA -0.385 60.817 61.300 -0.163 0.000 1.021 92 I CB 2.118 40.031 38.000 -0.146 0.000 1.233 92 I HN 0.648 nan 8.210 nan 0.000 0.427 93 Q N 3.470 123.165 119.800 -0.175 0.000 2.280 93 Q HA 0.344 4.684 4.340 0.000 0.000 0.259 93 Q C -1.446 174.463 176.000 -0.152 0.000 0.964 93 Q CA -0.734 55.004 55.803 -0.107 0.000 0.844 93 Q CB 2.640 31.364 28.738 -0.022 0.000 1.334 93 Q HN 0.541 nan 8.270 nan 0.000 0.423 94 N N 2.300 120.943 118.700 -0.095 0.000 2.441 94 N HA 0.206 4.946 4.740 0.000 0.000 0.251 94 N C -0.209 175.264 175.510 -0.062 0.000 1.242 94 N CA 0.441 53.440 53.050 -0.085 0.000 0.898 94 N CB 0.601 39.084 38.487 -0.007 0.000 1.100 94 N HN 0.406 nan 8.380 nan 0.000 0.443 95 M N 1.805 121.369 119.600 -0.060 0.000 2.578 95 M HA 0.502 4.983 4.480 0.000 0.000 0.321 95 M C -1.973 174.340 176.300 0.021 0.000 1.182 95 M CA -2.143 53.144 55.300 -0.021 0.000 0.965 95 M CB 0.782 33.354 32.600 -0.046 0.000 1.694 95 M HN 0.236 nan 8.290 nan 0.000 0.461 96 P HA 0.316 nan 4.420 nan 0.000 0.307 96 P C 0.056 177.377 177.300 0.034 0.000 1.306 96 P CA -0.231 62.888 63.100 0.031 0.000 0.742 96 P CB 0.972 32.688 31.700 0.027 0.000 1.349 97 E N -1.679 118.539 120.200 0.030 0.000 2.453 97 E HA -0.018 4.332 4.350 0.000 0.000 0.211 97 E C 1.227 177.840 176.600 0.023 0.000 0.897 97 E CA 0.444 56.861 56.400 0.029 0.000 1.063 97 E CB 0.064 29.780 29.700 0.026 0.000 1.080 97 E HN 0.536 nan 8.360 nan 0.000 0.512 98 T N -1.299 113.268 114.554 0.021 0.000 2.967 98 T HA 0.156 4.506 4.350 0.000 0.000 0.238 98 T C 0.916 175.626 174.700 0.018 0.000 1.024 98 T CA 0.078 62.188 62.100 0.018 0.000 1.234 98 T CB -0.121 68.756 68.868 0.016 0.000 0.931 98 T HN 0.007 nan 8.240 nan 0.000 0.417 99 L N 2.845 124.080 121.223 0.019 0.000 2.599 99 L HA 0.448 4.788 4.340 0.000 0.000 0.241 99 L C -2.707 174.177 176.870 0.024 0.000 1.207 99 L CA -2.124 52.727 54.840 0.020 0.000 0.987 99 L CB 0.793 42.862 42.059 0.017 0.000 1.318 99 L HN 0.130 nan 8.230 nan 0.000 0.458 100 P HA -0.053 nan 4.420 nan 0.000 0.258 100 P C -0.528 176.795 177.300 0.039 0.000 1.172 100 P CA 0.638 63.759 63.100 0.035 0.000 0.762 100 P CB 0.249 31.971 31.700 0.036 0.000 0.764 101 N N 3.299 122.027 118.700 0.047 0.000 3.153 101 N HA 0.078 4.818 4.740 0.000 0.000 0.208 101 N C -0.329 175.215 175.510 0.057 0.000 1.462 101 N CA -0.301 52.776 53.050 0.044 0.000 0.754 101 N CB 0.551 39.057 38.487 0.031 0.000 1.558 101 N HN 0.236 nan 8.380 nan 0.000 0.605 102 N N 0.207 118.960 118.700 0.088 0.000 2.612 102 N HA 0.003 4.743 4.740 0.000 0.000 0.224 102 N C -0.093 175.479 175.510 0.103 0.000 1.051 102 N CA 0.741 53.855 53.050 0.107 0.000 0.889 102 N CB 0.296 38.864 38.487 0.134 0.000 1.449 102 N HN 0.514 nan 8.380 nan 0.000 0.442 103 S N 0.178 115.926 115.700 0.081 0.000 3.153 103 S HA -0.209 4.262 4.470 0.000 0.000 0.856 103 S C -0.625 174.046 174.600 0.119 0.000 1.042 103 S CA 0.070 58.275 58.200 0.008 0.000 1.234 103 S CB -1.424 61.779 63.200 0.006 0.000 0.879 103 S HN 0.469 nan 8.310 nan 0.000 0.260 104 C N 7.061 126.451 119.300 0.150 0.000 2.642 104 C HA 0.690 5.150 4.460 0.000 0.000 0.344 104 C C -0.787 174.368 174.990 0.276 0.000 1.110 104 C CA -0.522 58.637 59.018 0.235 0.000 1.298 104 C CB 0.835 28.753 27.740 0.296 0.000 1.827 104 C HN 1.127 nan 8.230 nan 0.000 0.467 105 Y N 3.985 124.355 120.300 0.117 0.000 2.420 105 Y HA 0.752 5.302 4.550 0.000 0.000 0.334 105 Y C 0.007 175.972 175.900 0.109 0.000 1.094 105 Y CA 0.241 58.417 58.100 0.128 0.000 1.126 105 Y CB 1.589 40.130 38.460 0.134 0.000 1.217 105 Y HN 0.750 nan 8.280 nan 0.000 0.462 106 S N 3.327 118.724 115.700 -0.505 0.000 2.535 106 S HA 0.877 5.347 4.470 0.000 0.000 0.272 106 S C -1.772 172.476 174.600 -0.588 0.000 1.149 106 S CA 0.016 58.011 58.200 -0.343 0.000 0.888 106 S CB 0.875 63.971 63.200 -0.173 0.000 1.110 106 S HN 1.261 nan 8.310 nan 0.000 0.463 107 A N 1.894 124.420 122.820 -0.491 0.000 2.602 107 A HA 1.029 5.349 4.320 0.000 0.000 0.290 107 A C -0.090 176.936 177.584 -0.930 0.000 1.114 107 A CA -0.174 51.457 52.037 -0.676 0.000 0.683 107 A CB 1.053 19.798 19.000 -0.426 0.000 1.281 107 A HN 1.782 nan 8.150 nan 0.000 0.416 108 G N -0.904 107.168 108.800 -1.213 0.000 2.495 108 G HA2 0.565 4.525 3.960 0.000 0.000 0.294 108 G HA3 0.565 4.525 3.960 0.000 0.000 0.294 108 G C -1.705 173.160 174.900 -0.058 0.000 1.397 108 G CA -0.536 44.075 45.100 -0.816 0.000 0.790 108 G HN 0.807 nan 8.290 nan 0.000 0.486 109 I N 0.527 121.286 120.570 0.315 0.000 2.493 109 I HA 0.720 4.890 4.170 0.000 0.000 0.298 109 I C 0.355 176.748 176.117 0.460 0.000 0.998 109 I CA -0.743 60.814 61.300 0.428 0.000 1.137 109 I CB 1.974 40.199 38.000 0.374 0.000 1.310 109 I HN 0.814 nan 8.210 nan 0.000 0.445 110 A N 5.250 128.304 122.820 0.390 0.000 2.572 110 A HA 0.584 4.904 4.320 0.000 0.000 0.295 110 A C -1.220 176.446 177.584 0.136 0.000 1.072 110 A CA -0.766 51.414 52.037 0.239 0.000 0.691 110 A CB 1.863 20.939 19.000 0.127 0.000 1.291 110 A HN 0.673 nan 8.150 nan 0.000 0.404 111 K N 1.410 121.779 120.400 -0.052 0.000 2.183 111 K HA 0.725 5.046 4.320 0.000 0.000 0.274 111 K C -1.305 175.225 176.600 -0.117 0.000 1.009 111 K CA -0.291 55.798 56.287 -0.330 0.000 0.888 111 K CB 0.481 32.634 32.500 -0.578 0.000 1.078 111 K HN 0.624 nan 8.250 nan 0.000 0.459 112 L N 2.538 123.748 121.223 -0.023 0.000 2.309 112 L HA 0.533 4.874 4.340 0.000 0.000 0.261 112 L C -0.486 176.379 176.870 -0.008 0.000 1.021 112 L CA -1.027 53.783 54.840 -0.049 0.000 0.823 112 L CB 2.230 44.166 42.059 -0.205 0.000 1.366 112 L HN 0.676 nan 8.230 nan 0.000 0.423 113 E N -0.173 119.989 120.200 -0.065 0.000 2.336 113 E HA 0.314 4.664 4.350 0.000 0.000 0.267 113 E C -1.335 175.212 176.600 -0.088 0.000 0.906 113 E CA -0.981 55.390 56.400 -0.050 0.000 0.781 113 E CB 2.157 31.811 29.700 -0.076 0.000 1.261 113 E HN 0.442 nan 8.360 nan 0.000 0.436 114 E N 0.250 120.418 120.200 -0.054 0.000 2.765 114 E HA -0.039 4.311 4.350 0.000 0.000 0.256 114 E C 0.672 177.201 176.600 -0.120 0.000 0.935 114 E CA 1.416 57.780 56.400 -0.061 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 3.784 112.518 108.800 -0.110 0.000 2.234 115 G HA2 -0.212 3.749 3.960 0.000 0.000 0.235 115 G HA3 -0.212 3.749 3.960 0.000 0.000 0.235 115 G C 0.043 174.865 174.900 -0.131 0.000 0.997 115 G CA -0.041 44.988 45.100 -0.118 0.000 0.623 115 G HN 0.572 nan 8.290 nan 0.000 0.514 116 D N 1.647 121.956 120.400 -0.151 0.000 2.382 116 D HA 0.482 5.122 4.640 0.000 0.000 0.240 116 D C 0.606 176.825 176.300 -0.135 0.000 1.146 116 D CA 0.568 54.482 54.000 -0.144 0.000 0.897 116 D CB 0.662 41.366 40.800 -0.161 0.000 1.197 116 D HN 0.597 nan 8.370 nan 0.000 0.432 117 E N 0.489 120.629 120.200 -0.101 0.000 2.266 117 E HA 0.493 4.843 4.350 0.000 0.000 0.268 117 E C -0.582 175.989 176.600 -0.048 0.000 0.879 117 E CA -0.716 55.638 56.400 -0.077 0.000 0.762 117 E CB 2.092 31.769 29.700 -0.039 0.000 1.199 117 E HN 0.196 nan 8.360 nan 0.000 0.422 118 L N 2.493 123.698 121.223 -0.031 0.000 2.334 118 L HA 0.477 4.817 4.340 0.000 0.000 0.273 118 L C -0.267 176.760 176.870 0.261 0.000 1.013 118 L CA -0.638 54.242 54.840 0.066 0.000 0.816 118 L CB 1.518 43.554 42.059 -0.039 0.000 1.278 118 L HN 0.589 nan 8.230 nan 0.000 0.431 119 Q N 2.385 122.379 119.800 0.323 0.000 2.435 119 Q HA 0.532 4.872 4.340 0.000 0.000 0.282 119 Q C -1.917 174.070 176.000 -0.021 0.000 1.020 119 Q CA -0.959 55.008 55.803 0.274 0.000 0.820 119 Q CB 2.684 31.575 28.738 0.254 0.000 1.436 119 Q HN 0.362 nan 8.270 nan 0.000 0.395 120 L N 1.733 122.794 121.223 -0.271 0.000 2.305 120 L HA 0.874 5.214 4.340 0.000 0.000 0.284 120 L C -1.417 175.358 176.870 -0.159 0.000 1.013 120 L CA -0.078 54.532 54.840 -0.382 0.000 0.819 120 L CB 0.901 42.565 42.059 -0.657 0.000 1.227 120 L HN 0.951 nan 8.230 nan 0.000 0.417 121 A N 6.279 128.970 122.820 -0.216 0.000 2.386 121 A HA 0.770 5.090 4.320 0.000 0.000 0.311 121 A C -0.860 176.431 177.584 -0.488 0.000 1.068 121 A CA -0.561 51.168 52.037 -0.513 0.000 0.743 121 A CB 1.209 19.946 19.000 -0.439 0.000 1.258 121 A HN 0.644 nan 8.150 nan 0.000 0.429 122 I N 2.654 122.848 120.570 -0.627 0.000 2.330 122 I HA 0.291 4.461 4.170 0.000 0.000 0.289 122 I C -2.166 173.528 176.117 -0.704 0.000 1.001 122 I CA -2.058 58.967 61.300 -0.457 0.000 1.193 122 I CB 2.292 40.141 38.000 -0.252 0.000 1.345 122 I HN 0.363 nan 8.210 nan 0.000 0.461 123 P HA 0.168 nan 4.420 nan 0.000 0.232 123 P C -0.539 176.584 177.300 -0.295 0.000 1.738 123 P CA 0.325 62.971 63.100 -0.757 0.000 0.948 123 P CB -0.117 31.301 31.700 -0.469 0.000 1.943 124 R N -0.073 120.298 120.500 -0.216 0.000 2.739 124 R HA 0.230 4.570 4.340 0.000 0.000 0.271 124 R C 0.835 177.129 176.300 -0.009 0.000 1.010 124 R CA -0.720 55.334 56.100 -0.077 0.000 0.897 124 R CB 1.704 31.944 30.300 -0.100 0.000 1.236 124 R HN 0.063 nan 8.270 nan 0.000 0.466 125 E N 0.779 120.992 120.200 0.022 0.000 2.028 125 E HA -0.095 4.255 4.350 0.000 0.000 0.190 125 E C -0.135 176.479 176.600 0.023 0.000 0.984 125 E CA 1.253 57.678 56.400 0.042 0.000 0.800 125 E CB 0.133 29.856 29.700 0.039 0.000 0.758 125 E HN 0.355 nan 8.360 nan 0.000 0.448 126 N N -0.314 118.388 118.700 0.005 0.000 2.703 126 N HA 0.231 4.971 4.740 0.000 0.000 0.283 126 N C -1.387 174.116 175.510 -0.011 0.000 1.851 126 N CA -0.111 52.938 53.050 -0.001 0.000 0.826 126 N CB 1.580 40.069 38.487 0.003 0.000 1.239 126 N HN 0.072 nan 8.380 nan 0.000 0.495 127 A N 0.828 123.634 122.820 -0.024 0.000 2.584 127 A HA -0.019 4.301 4.320 0.000 0.000 0.239 127 A C 0.313 177.896 177.584 -0.001 0.000 1.043 127 A CA 0.413 52.441 52.037 -0.015 0.000 0.756 127 A CB 0.219 19.208 19.000 -0.018 0.000 0.963 127 A HN 0.303 nan 8.150 nan 0.000 0.511 128 Q N 1.412 121.223 119.800 0.018 0.000 2.402 128 Q HA 0.426 4.766 4.340 0.000 0.000 0.238 128 Q C -0.839 175.177 176.000 0.026 0.000 1.126 128 Q CA 0.282 56.094 55.803 0.015 0.000 0.904 128 Q CB 0.434 29.184 28.738 0.019 0.000 1.357 128 Q HN 0.580 nan 8.270 nan 0.000 0.491 129 I N 0.315 120.871 120.570 -0.023 0.000 2.846 129 I HA 0.286 4.456 4.170 0.000 0.000 0.307 129 I C -0.012 176.050 176.117 -0.091 0.000 1.053 129 I CA -0.578 60.674 61.300 -0.080 0.000 1.050 129 I CB 2.211 40.131 38.000 -0.133 0.000 1.239 129 I HN 0.298 nan 8.210 nan 0.000 0.439 130 S N 3.891 119.518 115.700 -0.121 0.000 2.442 130 S HA 0.461 4.932 4.470 0.000 0.000 0.297 130 S C -0.119 174.426 174.600 -0.091 0.000 1.131 130 S CA -0.392 57.757 58.200 -0.084 0.000 1.092 130 S CB 0.313 63.472 63.200 -0.068 0.000 0.998 130 S HN 0.403 nan 8.310 nan 0.000 0.478 131 L N 4.435 125.620 121.223 -0.064 0.000 2.851 131 L HA 0.431 4.771 4.340 0.000 0.000 0.237 131 L C -0.051 176.821 176.870 0.003 0.000 1.257 131 L CA 0.145 54.952 54.840 -0.055 0.000 1.061 131 L CB -0.324 41.695 42.059 -0.067 0.000 1.372 131 L HN 0.547 nan 8.230 nan 0.000 0.493 132 D N -0.604 119.808 120.400 0.019 0.000 2.302 132 D HA 0.225 4.866 4.640 0.000 0.000 0.248 132 D C 1.406 177.775 176.300 0.115 0.000 1.094 132 D CA 0.299 54.333 54.000 0.057 0.000 0.897 132 D CB 1.828 42.656 40.800 0.047 0.000 1.200 132 D HN 0.164 nan 8.370 nan 0.000 0.429 133 G N 2.142 111.022 108.800 0.134 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 0.934 175.983 174.900 0.247 0.000 1.125 133 G CA 0.723 45.937 45.100 0.191 0.000 0.755 133 G HN 0.494 nan 8.290 nan 0.000 0.565 134 D N 0.749 121.267 120.400 0.195 0.000 2.085 134 D HA -0.122 4.518 4.640 0.000 0.000 0.199 134 D C 2.947 179.455 176.300 0.348 0.000 0.981 134 D CA 1.801 55.938 54.000 0.228 0.000 0.834 134 D CB -0.939 39.947 40.800 0.142 0.000 0.992 134 D HN 0.387 nan 8.370 nan 0.000 0.457 135 V N 0.080 120.111 119.914 0.196 0.000 2.427 135 V HA -0.039 4.081 4.120 0.000 0.000 0.248 135 V C 1.247 177.309 176.094 -0.053 0.000 1.051 135 V CA 1.528 63.885 62.300 0.094 0.000 1.048 135 V CB -1.167 30.663 31.823 0.012 0.000 0.666 135 V HN 0.248 nan 8.190 nan 0.000 0.456 136 T N 0.441 115.001 114.554 0.011 0.000 2.840 136 T HA 0.727 5.078 4.350 0.000 0.000 0.287 136 T C -0.943 173.875 174.700 0.197 0.000 0.991 136 T CA -0.559 61.472 62.100 -0.116 0.000 0.964 136 T CB 1.353 70.147 68.868 -0.124 0.000 0.954 136 T HN 0.702 nan 8.240 nan 0.000 0.438 137 F N 1.127 121.223 119.950 0.244 0.000 2.662 137 F HA 0.898 5.425 4.527 0.000 0.000 0.312 137 F C -1.900 173.893 175.800 -0.011 0.000 1.113 137 F CA -2.217 55.884 58.000 0.168 0.000 0.951 137 F CB 1.247 40.359 39.000 0.188 0.000 1.344 137 F HN 0.505 nan 8.300 nan 0.000 0.462 138 F N 1.475 121.213 119.950 -0.354 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 -1.425 56.209 58.000 -0.611 0.000 0.915 138 F CB 1.773 40.051 39.000 -1.203 0.000 1.161 138 F HN 0.823 nan 8.300 nan 0.000 0.445 139 G N 2.998 111.140 108.800 -1.097 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 -0.561 173.653 174.900 -1.143 0.000 1.635 139 G CA 0.195 44.072 45.100 -2.038 0.000 1.065 139 G HN 1.784 nan 8.290 nan 0.000 0.545 140 A N -1.953 120.452 122.820 -0.692 0.000 2.428 140 A HA 0.151 4.471 4.320 0.000 0.000 0.683 140 A C -0.644 176.985 177.584 0.075 0.000 0.154 140 A CA 0.388 52.275 52.037 -0.251 0.000 0.065 140 A CB -1.635 17.102 19.000 -0.438 0.000 3.954 140 A HN 1.865 nan 8.150 nan 0.000 0.545 141 L N 2.420 123.837 121.223 0.323 0.000 2.464 141 L HA 0.786 5.126 4.340 0.000 0.000 0.266 141 L C -0.130 176.941 176.870 0.336 0.000 0.965 141 L CA -0.761 54.289 54.840 0.351 0.000 0.833 141 L CB 1.547 43.856 42.059 0.415 0.000 1.296 141 L HN 0.804 nan 8.230 nan 0.000 0.405 142 K N 4.915 125.417 120.400 0.171 0.000 2.258 142 K HA 0.493 4.813 4.320 0.000 0.000 0.284 142 K C -0.973 175.550 176.600 -0.128 0.000 1.051 142 K CA -0.528 55.633 56.287 -0.209 0.000 0.923 142 K CB 0.836 33.138 32.500 -0.329 0.000 1.046 142 K HN 0.645 nan 8.250 nan 0.000 0.474 143 L N 4.914 126.043 121.223 -0.157 0.000 2.439 143 L HA 0.281 4.622 4.340 0.000 0.000 0.261 143 L C 0.445 177.269 176.870 -0.077 0.000 1.153 143 L CA -0.749 54.057 54.840 -0.058 0.000 0.808 143 L CB 0.533 42.595 42.059 0.004 0.000 1.126 143 L HN 0.572 nan 8.230 nan 0.000 0.460 144 L N 0.000 121.194 121.223 -0.049 0.000 2.949 144 L HA 0.000 4.340 4.340 0.000 0.000 0.249 144 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 144 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502