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 3ak8_1_H DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.520 175.510 0.017 0.000 1.280 13 N CA 0.000 53.059 53.050 0.016 0.000 0.885 13 N CB 0.000 38.494 38.487 0.012 0.000 1.341 14 L N 2.439 123.672 121.223 0.017 0.000 2.483 14 L HA 0.186 4.526 4.340 0.001 0.000 0.276 14 L C 0.157 177.044 176.870 0.028 0.000 1.213 14 L CA 0.171 55.019 54.840 0.013 0.000 0.843 14 L CB 0.393 42.455 42.059 0.005 0.000 1.107 14 L HN 0.055 nan 8.230 nan 0.000 0.487 15 L N 2.652 123.887 121.223 0.021 0.000 2.397 15 L HA 0.156 4.497 4.340 0.001 0.000 0.271 15 L C -0.116 176.780 176.870 0.044 0.000 1.148 15 L CA -0.294 54.572 54.840 0.042 0.000 0.825 15 L CB 0.221 42.295 42.059 0.025 0.000 1.117 15 L HN 0.389 nan 8.230 nan 0.000 0.456 16 Y N 2.589 122.887 120.300 -0.005 0.000 2.610 16 Y HA 0.183 4.733 4.550 0.001 0.000 0.332 16 Y C 0.353 176.249 175.900 -0.007 0.000 1.201 16 Y CA 0.518 58.614 58.100 -0.005 0.000 1.465 16 Y CB 0.753 39.210 38.460 -0.005 0.000 1.283 16 Y HN 0.595 nan 8.280 nan 0.000 0.563 17 T N 5.492 119.401 114.554 -1.076 0.000 2.868 17 T HA 0.360 4.711 4.350 0.001 0.000 0.306 17 T C 0.471 174.581 174.700 -0.983 0.000 1.224 17 T CA -0.842 60.750 62.100 -0.846 0.000 1.012 17 T CB 1.349 70.013 68.868 -0.340 0.000 1.221 17 T HN 0.803 nan 8.240 nan 0.000 0.499 18 R N 1.294 121.490 120.500 -0.508 0.000 2.280 18 R HA 0.088 4.428 4.340 0.001 0.000 0.207 18 R C 0.880 177.081 176.300 -0.164 0.000 1.043 18 R CA 0.061 56.025 56.100 -0.226 0.000 1.006 18 R CB -0.086 30.181 30.300 -0.054 0.000 0.885 18 R HN 0.461 nan 8.270 nan 0.000 0.467 19 N N 2.489 121.079 118.700 -0.184 0.000 2.440 19 N HA -0.102 4.639 4.740 0.001 0.000 0.265 19 N C -0.309 175.132 175.510 -0.114 0.000 1.239 19 N CA 0.443 53.418 53.050 -0.124 0.000 0.909 19 N CB 0.814 39.229 38.487 -0.120 0.000 1.066 19 N HN 0.153 nan 8.380 nan 0.000 0.474 20 D N 2.801 123.157 120.400 -0.074 0.000 2.427 20 D HA 0.020 4.661 4.640 0.001 0.000 0.224 20 D C 0.135 176.409 176.300 -0.044 0.000 1.157 20 D CA -0.364 53.604 54.000 -0.054 0.000 0.828 20 D CB -0.327 40.454 40.800 -0.031 0.000 0.974 20 D HN 0.085 nan 8.370 nan 0.000 0.498 21 V N 1.770 121.653 119.914 -0.052 0.000 2.788 21 V HA 0.027 4.147 4.120 0.001 0.000 0.307 21 V C 1.272 177.345 176.094 -0.035 0.000 1.069 21 V CA -0.048 62.226 62.300 -0.043 0.000 1.173 21 V CB 0.749 32.542 31.823 -0.050 0.000 0.925 21 V HN 0.503 nan 8.190 nan 0.000 0.492 22 S N 3.006 118.691 115.700 -0.025 0.000 2.576 22 S HA 0.053 4.523 4.470 0.001 0.000 0.272 22 S C 1.098 175.689 174.600 -0.016 0.000 1.352 22 S CA 0.314 58.504 58.200 -0.016 0.000 1.021 22 S CB 0.641 63.834 63.200 -0.011 0.000 0.887 22 S HN 0.836 nan 8.310 nan 0.000 0.542 23 E N 1.191 121.386 120.200 -0.008 0.000 2.070 23 E HA -0.200 4.150 4.350 0.001 0.000 0.197 23 E C 2.106 178.703 176.600 -0.005 0.000 1.004 23 E CA 1.560 57.958 56.400 -0.005 0.000 0.805 23 E CB -0.400 29.303 29.700 0.004 0.000 0.744 23 E HN 0.768 nan 8.360 nan 0.000 0.451 24 S N 0.078 115.776 115.700 -0.003 0.000 2.368 24 S HA -0.169 4.301 4.470 0.001 0.000 0.225 24 S C 1.529 176.127 174.600 -0.004 0.000 1.030 24 S CA 1.621 59.820 58.200 -0.002 0.000 0.999 24 S CB -0.303 62.896 63.200 -0.001 0.000 0.844 24 S HN 0.287 nan 8.310 nan 0.000 0.459 25 D N 1.007 121.401 120.400 -0.009 0.000 2.144 25 D HA -0.032 4.609 4.640 0.001 0.000 0.200 25 D C 2.062 178.352 176.300 -0.016 0.000 0.978 25 D CA 0.957 54.949 54.000 -0.012 0.000 0.833 25 D CB -0.230 40.559 40.800 -0.018 0.000 0.961 25 D HN 0.483 nan 8.370 nan 0.000 0.470 26 K N 0.749 121.137 120.400 -0.020 0.000 2.009 26 K HA -0.115 4.206 4.320 0.001 0.000 0.210 26 K C 2.112 178.703 176.600 -0.014 0.000 1.049 26 K CA 1.038 57.310 56.287 -0.025 0.000 0.929 26 K CB 0.031 32.513 32.500 -0.030 0.000 0.714 26 K HN 0.071 nan 8.250 nan 0.000 0.440 27 K N 0.396 120.792 120.400 -0.007 0.000 2.057 27 K HA -0.108 4.213 4.320 0.001 0.000 0.207 27 K C 2.283 178.886 176.600 0.006 0.000 1.049 27 K CA 1.247 57.534 56.287 0.000 0.000 0.931 27 K CB -0.169 32.333 32.500 0.002 0.000 0.714 27 K HN 0.140 nan 8.250 nan 0.000 0.440 28 A N 0.993 123.817 122.820 0.006 0.000 1.902 28 A HA -0.147 4.174 4.320 0.001 0.000 0.217 28 A C 2.220 179.819 177.584 0.025 0.000 1.181 28 A CA 2.036 54.082 52.037 0.015 0.000 0.623 28 A CB -0.859 18.149 19.000 0.013 0.000 0.818 28 A HN 0.256 nan 8.150 nan 0.000 0.443 29 T N -0.598 113.964 114.554 0.014 0.000 2.857 29 T HA -0.050 4.301 4.350 0.001 0.000 0.266 29 T C 1.857 176.571 174.700 0.022 0.000 1.048 29 T CA 1.250 63.360 62.100 0.016 0.000 1.139 29 T CB -0.315 68.537 68.868 -0.025 0.000 0.874 29 T HN 0.130 nan 8.240 nan 0.000 0.455 30 V N 1.729 121.647 119.914 0.007 0.000 2.332 30 V HA -0.200 3.921 4.120 0.001 0.000 0.248 30 V C 2.532 178.644 176.094 0.029 0.000 1.055 30 V CA 1.684 63.990 62.300 0.010 0.000 1.038 30 V CB -0.563 31.260 31.823 0.000 0.000 0.651 30 V HN 0.544 nan 8.190 nan 0.000 0.450 31 E N -0.169 120.049 120.200 0.030 0.000 2.058 31 E HA -0.218 4.133 4.350 0.001 0.000 0.194 31 E C 2.281 178.911 176.600 0.050 0.000 0.997 31 E CA 1.415 57.834 56.400 0.033 0.000 0.801 31 E CB -0.211 29.505 29.700 0.025 0.000 0.746 31 E HN 0.494 nan 8.360 nan 0.000 0.450 32 L N 0.593 121.864 121.223 0.079 0.000 2.046 32 L HA -0.219 4.122 4.340 0.001 0.000 0.208 32 L C 2.525 179.507 176.870 0.188 0.000 1.077 32 L CA 0.895 55.809 54.840 0.123 0.000 0.747 32 L CB -0.350 41.842 42.059 0.222 0.000 0.896 32 L HN 0.197 nan 8.230 nan 0.000 0.432 33 L N -0.453 120.905 121.223 0.225 0.000 2.017 33 L HA -0.226 4.114 4.340 0.001 0.000 0.208 33 L C 2.369 179.298 176.870 0.098 0.000 1.073 33 L CA 1.140 56.106 54.840 0.210 0.000 0.745 33 L CB -0.575 41.529 42.059 0.075 0.000 0.894 33 L HN 0.328 nan 8.230 nan 0.000 0.432 34 N N -0.152 118.584 118.700 0.060 0.000 2.244 34 N HA -0.175 4.565 4.740 0.001 0.000 0.183 34 N C 1.907 177.439 175.510 0.035 0.000 1.016 34 N CA 0.979 54.052 53.050 0.038 0.000 0.866 34 N CB -0.178 38.326 38.487 0.028 0.000 0.980 34 N HN 0.241 nan 8.380 nan 0.000 0.430 35 R N 0.702 121.220 120.500 0.031 0.000 2.081 35 R HA -0.053 4.288 4.340 0.001 0.000 0.235 35 R C 1.892 178.205 176.300 0.021 0.000 1.131 35 R CA 1.171 57.280 56.100 0.016 0.000 0.960 35 R CB 0.123 30.419 30.300 -0.006 0.000 0.856 35 R HN 0.172 nan 8.270 nan 0.000 0.436 36 Q N -0.102 119.700 119.800 0.003 0.000 2.084 36 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 36 Q C 2.242 178.291 176.000 0.081 0.000 0.978 36 Q CA 1.353 57.162 55.803 0.011 0.000 0.844 36 Q CB -0.415 28.239 28.738 -0.141 0.000 0.898 36 Q HN 0.237 nan 8.270 nan 0.000 0.426 37 V N 1.351 121.282 119.914 0.029 0.000 2.324 37 V HA -0.272 3.848 4.120 0.001 0.000 0.250 37 V C 2.350 178.507 176.094 0.104 0.000 1.060 37 V CA 1.577 63.906 62.300 0.048 0.000 1.042 37 V CB -0.568 31.271 31.823 0.027 0.000 0.650 37 V HN 0.252 nan 8.190 nan 0.000 0.450 38 I N 0.335 120.953 120.570 0.080 0.000 2.142 38 I HA -0.331 3.839 4.170 0.001 0.000 0.240 38 I C 2.779 178.946 176.117 0.082 0.000 1.078 38 I CA 2.205 63.546 61.300 0.069 0.000 1.343 38 I CB -0.427 37.600 38.000 0.045 0.000 1.046 38 I HN 0.499 nan 8.210 nan 0.000 0.405 39 Q N -0.089 119.773 119.800 0.103 0.000 2.245 39 Q HA -0.143 4.197 4.340 0.001 0.000 0.201 39 Q C 2.049 178.076 176.000 0.046 0.000 0.955 39 Q CA 1.312 57.150 55.803 0.059 0.000 0.870 39 Q CB -0.434 28.318 28.738 0.023 0.000 0.945 39 Q HN 0.323 nan 8.270 nan 0.000 0.461 40 F N 1.445 121.363 119.950 -0.053 0.000 2.146 40 F HA 0.002 4.530 4.527 0.001 0.000 0.298 40 F C 2.056 177.833 175.800 -0.037 0.000 1.096 40 F CA 0.695 58.665 58.000 -0.050 0.000 1.275 40 F CB -0.133 38.862 39.000 -0.008 0.000 1.008 40 F HN 0.009 nan 8.300 nan 0.000 0.480 41 I N -0.327 120.337 120.570 0.157 0.000 2.179 41 I HA -0.296 3.874 4.170 0.001 0.000 0.242 41 I C 2.225 178.355 176.117 0.022 0.000 1.088 41 I CA 1.686 63.034 61.300 0.079 0.000 1.357 41 I CB -0.404 37.638 38.000 0.069 0.000 1.051 41 I HN 0.046 nan 8.210 nan 0.000 0.409 42 D N 0.888 121.295 120.400 0.011 0.000 2.117 42 D HA -0.188 4.453 4.640 0.001 0.000 0.197 42 D C 2.027 178.285 176.300 -0.070 0.000 0.987 42 D CA 1.068 55.058 54.000 -0.015 0.000 0.829 42 D CB -0.048 40.748 40.800 -0.006 0.000 0.961 42 D HN 0.102 nan 8.370 nan 0.000 0.460 43 L N 0.151 121.293 121.223 -0.135 0.000 2.131 43 L HA -0.095 4.245 4.340 0.001 0.000 0.210 43 L C 2.237 178.992 176.870 -0.191 0.000 1.092 43 L CA 1.394 56.089 54.840 -0.242 0.000 0.759 43 L CB -0.478 41.292 42.059 -0.481 0.000 0.903 43 L HN -0.083 nan 8.230 nan 0.000 0.435 44 S N -0.849 114.780 115.700 -0.117 0.000 2.383 44 S HA -0.075 4.395 4.470 0.001 0.000 0.227 44 S C 1.872 176.403 174.600 -0.116 0.000 1.026 44 S CA 1.216 59.367 58.200 -0.083 0.000 0.981 44 S CB -0.264 62.925 63.200 -0.017 0.000 0.818 44 S HN 0.417 nan 8.310 nan 0.000 0.472 45 L N 0.719 121.887 121.223 -0.091 0.000 2.072 45 L HA -0.025 4.315 4.340 0.001 0.000 0.205 45 L C 2.170 178.935 176.870 -0.176 0.000 1.079 45 L CA 1.053 55.836 54.840 -0.094 0.000 0.752 45 L CB -0.527 41.520 42.059 -0.021 0.000 0.906 45 L HN 0.281 nan 8.230 nan 0.000 0.436 46 I N -0.413 120.045 120.570 -0.186 0.000 2.226 46 I HA -0.280 3.891 4.170 0.001 0.000 0.245 46 I C 2.515 178.392 176.117 -0.400 0.000 1.100 46 I CA 1.436 62.536 61.300 -0.334 0.000 1.374 46 I CB -0.378 37.470 38.000 -0.253 0.000 1.057 46 I HN 0.246 nan 8.210 nan 0.000 0.413 47 T N 0.592 115.003 114.554 -0.238 0.000 2.684 47 T HA -0.180 4.171 4.350 0.001 0.000 0.267 47 T C 1.977 176.451 174.700 -0.376 0.000 1.036 47 T CA 1.178 63.165 62.100 -0.187 0.000 1.148 47 T CB -0.094 68.745 68.868 -0.048 0.000 0.863 47 T HN 0.200 nan 8.240 nan 0.000 0.436 48 K N 0.752 120.837 120.400 -0.525 0.000 2.097 48 K HA -0.042 4.279 4.320 0.001 0.000 0.205 48 K C 2.461 178.401 176.600 -1.100 0.000 1.050 48 K CA 0.958 56.674 56.287 -0.952 0.000 0.938 48 K CB -0.363 31.470 32.500 -1.111 0.000 0.718 48 K HN 0.267 nan 8.250 nan 0.000 0.442 49 Q N 1.132 120.552 119.800 -0.633 0.000 2.077 49 Q HA -0.161 4.180 4.340 0.001 0.000 0.206 49 Q C 1.839 177.758 176.000 -0.134 0.000 0.989 49 Q CA 2.340 58.021 55.803 -0.202 0.000 0.853 49 Q CB -0.388 28.263 28.738 -0.144 0.000 0.907 49 Q HN 0.278 nan 8.270 nan 0.000 0.418 50 A N -0.639 121.996 122.820 -0.308 0.000 1.873 50 A HA -0.207 4.114 4.320 0.001 0.000 0.215 50 A C 2.025 179.418 177.584 -0.319 0.000 1.186 50 A CA 1.819 53.668 52.037 -0.314 0.000 0.616 50 A CB -1.224 17.674 19.000 -0.171 0.000 0.823 50 A HN 0.791 nan 8.150 nan 0.000 0.442 51 H N -2.129 116.715 119.070 -0.377 0.000 2.352 51 H HA -0.215 4.342 4.556 0.001 0.000 0.299 51 H C 1.777 177.129 175.328 0.040 0.000 1.097 51 H CA 2.165 58.035 56.048 -0.296 0.000 1.311 51 H CB -0.244 29.199 29.762 -0.531 0.000 1.377 51 H HN 0.597 nan 8.280 nan 0.000 0.504 52 W N 0.727 122.037 121.300 0.017 0.000 2.388 52 W HA -0.005 4.656 4.660 0.001 0.000 0.294 52 W C 1.073 177.634 176.519 0.071 0.000 1.212 52 W CA 0.648 58.015 57.345 0.037 0.000 1.271 52 W CB -0.430 29.092 29.460 0.104 0.000 1.126 52 W HN 0.397 nan 8.180 nan 0.000 0.535 53 N N -0.062 118.801 118.700 0.272 0.000 2.204 53 N HA 0.074 4.815 4.740 0.001 0.000 0.219 53 N C 0.306 176.008 175.510 0.321 0.000 1.151 53 N CA 0.139 53.374 53.050 0.309 0.000 0.867 53 N CB 0.244 38.934 38.487 0.340 0.000 1.043 53 N HN 0.182 nan 8.380 nan 0.000 0.516 54 M N 0.371 120.062 119.600 0.151 0.000 2.409 54 M HA 0.546 5.027 4.480 0.001 0.000 0.329 54 M C -0.311 176.161 176.300 0.287 0.000 1.180 54 M CA -0.554 54.884 55.300 0.231 0.000 1.053 54 M CB 1.741 34.392 32.600 0.084 0.000 1.586 54 M HN -0.125 nan 8.290 nan 0.000 0.461 55 R N 0.891 121.531 120.500 0.233 0.000 2.692 55 R HA 0.952 5.292 4.340 0.001 0.000 0.269 55 R C -0.623 175.736 176.300 0.098 0.000 1.030 55 R CA -0.644 55.477 56.100 0.036 0.000 0.882 55 R CB 1.319 31.531 30.300 -0.146 0.000 1.250 55 R HN 1.211 nan 8.270 nan 0.000 0.465 56 G N 0.196 109.027 108.800 0.051 0.000 2.298 56 G HA2 0.323 4.283 3.960 0.001 0.000 0.309 56 G HA3 0.323 4.283 3.960 0.001 0.000 0.309 56 G C -1.080 173.874 174.900 0.090 0.000 1.279 56 G CA -0.511 44.625 45.100 0.061 0.000 1.042 56 G HN 0.915 nan 8.290 nan 0.000 0.480 57 A N -0.227 122.631 122.820 0.064 0.000 2.540 57 A HA 0.480 4.800 4.320 0.001 0.000 0.239 57 A C 1.326 178.951 177.584 0.068 0.000 1.061 57 A CA 1.787 53.856 52.037 0.054 0.000 0.758 57 A CB -0.194 18.825 19.000 0.031 0.000 0.991 57 A HN 2.539 nan 8.150 nan 0.000 0.502 58 N N -0.151 118.581 118.700 0.054 0.000 2.829 58 N HA -0.235 4.506 4.740 0.001 0.000 0.250 58 N C 0.080 175.610 175.510 0.034 0.000 1.090 58 N CA 1.475 54.537 53.050 0.020 0.000 0.781 58 N CB -1.941 36.536 38.487 -0.015 0.000 1.124 58 N HN 0.817 nan 8.380 nan 0.000 0.559 59 F N 0.645 120.574 119.950 -0.035 0.000 2.069 59 F HA -0.061 4.467 4.527 0.001 0.000 0.298 59 F C 2.061 177.840 175.800 -0.035 0.000 1.113 59 F CA 1.931 59.907 58.000 -0.040 0.000 1.214 59 F CB -0.534 38.428 39.000 -0.063 0.000 0.978 59 F HN 0.191 nan 8.300 nan 0.000 0.474 60 I N 0.911 121.334 120.570 -0.245 0.000 2.252 60 I HA -0.080 4.090 4.170 0.001 0.000 0.245 60 I C 2.350 178.288 176.117 -0.299 0.000 1.102 60 I CA 1.674 62.734 61.300 -0.401 0.000 1.385 60 I CB -1.091 36.881 38.000 -0.046 0.000 1.064 60 I HN 0.223 nan 8.210 nan 0.000 0.414 61 A N -0.535 122.165 122.820 -0.199 0.000 1.929 61 A HA -0.088 4.233 4.320 0.001 0.000 0.216 61 A C 2.344 179.781 177.584 -0.246 0.000 1.176 61 A CA 1.809 53.732 52.037 -0.191 0.000 0.628 61 A CB -1.095 17.811 19.000 -0.156 0.000 0.816 61 A HN 0.297 nan 8.150 nan 0.000 0.444 62 V N -0.403 119.361 119.914 -0.249 0.000 2.307 62 V HA -0.278 3.843 4.120 0.001 0.000 0.245 62 V C 2.455 178.367 176.094 -0.302 0.000 1.045 62 V CA 2.456 64.597 62.300 -0.265 0.000 1.024 62 V CB -1.062 30.655 31.823 -0.177 0.000 0.651 62 V HN 0.857 nan 8.190 nan 0.000 0.449 63 H N 0.765 119.538 119.070 -0.496 0.000 2.319 63 H HA -0.215 4.341 4.556 0.001 0.000 0.297 63 H C 2.269 177.467 175.328 -0.217 0.000 1.097 63 H CA 2.488 58.250 56.048 -0.477 0.000 1.285 63 H CB -0.006 29.140 29.762 -1.027 0.000 1.368 63 H HN 0.544 nan 8.280 nan 0.000 0.495 64 E N -0.238 119.812 120.200 -0.250 0.000 2.072 64 E HA -0.170 4.180 4.350 0.001 0.000 0.190 64 E C 2.400 178.801 176.600 -0.333 0.000 0.982 64 E CA 0.937 57.196 56.400 -0.236 0.000 0.803 64 E CB -0.133 29.481 29.700 -0.142 0.000 0.755 64 E HN 0.554 nan 8.360 nan 0.000 0.453 65 M N 0.963 120.321 119.600 -0.403 0.000 2.080 65 M HA -0.210 4.271 4.480 0.001 0.000 0.260 65 M C 2.056 177.766 176.300 -0.983 0.000 1.068 65 M CA 1.562 56.503 55.300 -0.599 0.000 1.109 65 M CB -0.058 32.182 32.600 -0.601 0.000 1.342 65 M HN 0.104 nan 8.290 nan 0.000 0.405 66 L N -0.191 120.527 121.223 -0.843 0.000 2.191 66 L HA -0.235 4.106 4.340 0.001 0.000 0.212 66 L C 1.924 178.433 176.870 -0.600 0.000 1.103 66 L CA 0.974 55.346 54.840 -0.780 0.000 0.769 66 L CB -0.967 40.811 42.059 -0.469 0.000 0.908 66 L HN 0.303 nan 8.230 nan 0.000 0.438 67 D N 0.259 120.311 120.400 -0.579 0.000 2.117 67 D HA -0.127 4.513 4.640 0.001 0.000 0.197 67 D C 2.151 178.264 176.300 -0.312 0.000 0.987 67 D CA 1.436 55.128 54.000 -0.513 0.000 0.829 67 D CB -0.182 40.360 40.800 -0.429 0.000 0.961 67 D HN 0.287 nan 8.370 nan 0.000 0.460 68 G N -0.117 108.512 108.800 -0.286 0.000 2.418 68 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 68 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 68 G C 1.374 176.249 174.900 -0.042 0.000 1.158 68 G CA 0.244 45.265 45.100 -0.132 0.000 0.771 68 G HN 0.153 nan 8.290 nan 0.000 0.545 69 F N 1.488 121.188 119.950 -0.415 0.000 2.095 69 F HA -0.064 4.464 4.527 0.001 0.000 0.298 69 F C 2.647 178.333 175.800 -0.191 0.000 1.104 69 F CA 1.164 58.815 58.000 -0.581 0.000 1.232 69 F CB -1.128 37.511 39.000 -0.601 0.000 0.987 69 F HN 0.134 nan 8.300 nan 0.000 0.475 70 R N 0.644 121.146 120.500 0.003 0.000 2.096 70 R HA -0.171 4.170 4.340 0.001 0.000 0.240 70 R C 1.970 178.281 176.300 0.020 0.000 1.139 70 R CA 2.461 58.542 56.100 -0.033 0.000 0.952 70 R CB -1.318 28.879 30.300 -0.172 0.000 0.854 70 R HN 0.224 nan 8.270 nan 0.000 0.436 71 T N 0.129 114.688 114.554 0.008 0.000 2.821 71 T HA -0.015 4.335 4.350 0.001 0.000 0.267 71 T C 1.773 176.522 174.700 0.082 0.000 1.046 71 T CA 1.377 63.494 62.100 0.028 0.000 1.139 71 T CB -0.438 68.436 68.868 0.010 0.000 0.871 71 T HN 0.456 nan 8.240 nan 0.000 0.454 72 A N 1.223 124.143 122.820 0.166 0.000 1.898 72 A HA 0.093 4.413 4.320 0.001 0.000 0.216 72 A C 2.288 180.060 177.584 0.313 0.000 1.181 72 A CA 0.951 53.137 52.037 0.249 0.000 0.620 72 A CB -0.799 18.533 19.000 0.553 0.000 0.819 72 A HN 0.448 nan 8.150 nan 0.000 0.442 73 L N 0.103 121.543 121.223 0.362 0.000 2.042 73 L HA -0.210 4.130 4.340 0.001 0.000 0.210 73 L C 3.028 180.088 176.870 0.316 0.000 1.076 73 L CA 1.997 57.072 54.840 0.392 0.000 0.749 73 L CB -0.946 41.236 42.059 0.206 0.000 0.893 73 L HN 0.674 nan 8.230 nan 0.000 0.432 74 T N -4.242 110.411 114.554 0.166 0.000 2.904 74 T HA -0.195 4.155 4.350 0.001 0.000 0.267 74 T C 1.453 176.191 174.700 0.064 0.000 1.059 74 T CA 1.244 63.408 62.100 0.107 0.000 1.137 74 T CB -0.342 68.562 68.868 0.060 0.000 0.879 74 T HN 0.289 nan 8.240 nan 0.000 0.467 75 D N 1.008 121.418 120.400 0.018 0.000 2.104 75 D HA -0.206 4.435 4.640 0.001 0.000 0.194 75 D C 2.173 178.414 176.300 -0.099 0.000 0.994 75 D CA 1.266 55.220 54.000 -0.076 0.000 0.830 75 D CB -0.223 40.480 40.800 -0.162 0.000 0.959 75 D HN 0.488 nan 8.370 nan 0.000 0.452 76 H N -0.419 118.692 119.070 0.069 0.000 2.353 76 H HA -0.059 4.498 4.556 0.001 0.000 0.300 76 H C 2.335 177.590 175.328 -0.121 0.000 1.090 76 H CA 1.533 57.572 56.048 -0.015 0.000 1.327 76 H CB -0.512 29.270 29.762 0.033 0.000 1.383 76 H HN 0.329 nan 8.280 nan 0.000 0.508 77 L N 0.099 121.358 121.223 0.060 0.000 2.201 77 L HA -0.011 4.329 4.340 0.001 0.000 0.212 77 L C 1.565 178.427 176.870 -0.014 0.000 1.105 77 L CA 1.618 56.437 54.840 -0.035 0.000 0.775 77 L CB -0.341 41.772 42.059 0.089 0.000 0.913 77 L HN -0.164 nan 8.230 nan 0.000 0.440 78 D N 0.359 120.762 120.400 0.005 0.000 2.117 78 D HA -0.139 4.501 4.640 0.001 0.000 0.198 78 D C 2.145 178.429 176.300 -0.026 0.000 0.982 78 D CA 1.899 55.894 54.000 -0.008 0.000 0.828 78 D CB -0.306 40.490 40.800 -0.007 0.000 0.967 78 D HN 0.431 nan 8.370 nan 0.000 0.464 79 T N 0.796 115.330 114.554 -0.033 0.000 2.746 79 T HA -0.103 4.248 4.350 0.001 0.000 0.267 79 T C 2.130 176.791 174.700 -0.064 0.000 1.039 79 T CA 0.927 63.000 62.100 -0.044 0.000 1.142 79 T CB -0.112 68.737 68.868 -0.032 0.000 0.866 79 T HN 0.153 nan 8.240 nan 0.000 0.444 80 M N 0.835 120.393 119.600 -0.071 0.000 2.132 80 M HA -0.016 4.464 4.480 0.001 0.000 0.263 80 M C 2.853 179.121 176.300 -0.054 0.000 1.065 80 M CA 1.461 56.712 55.300 -0.081 0.000 1.122 80 M CB -0.477 32.076 32.600 -0.078 0.000 1.365 80 M HN 0.300 nan 8.290 nan 0.000 0.411 81 A N 0.463 123.260 122.820 -0.037 0.000 1.902 81 A HA -0.178 4.143 4.320 0.001 0.000 0.217 81 A C 1.912 179.479 177.584 -0.028 0.000 1.181 81 A CA 1.732 53.756 52.037 -0.022 0.000 0.623 81 A CB -0.672 18.322 19.000 -0.009 0.000 0.818 81 A HN 0.540 nan 8.150 nan 0.000 0.443 82 E N -1.069 119.111 120.200 -0.035 0.000 2.150 82 E HA -0.188 4.163 4.350 0.001 0.000 0.193 82 E C 2.246 178.816 176.600 -0.050 0.000 0.985 82 E CA 1.074 57.452 56.400 -0.037 0.000 0.814 82 E CB -0.094 29.585 29.700 -0.036 0.000 0.752 82 E HN 0.484 nan 8.360 nan 0.000 0.466 83 R N 1.256 121.716 120.500 -0.067 0.000 2.075 83 R HA -0.069 4.272 4.340 0.001 0.000 0.232 83 R C 2.038 178.295 176.300 -0.072 0.000 1.126 83 R CA 1.542 57.591 56.100 -0.085 0.000 0.963 83 R CB -0.574 29.647 30.300 -0.131 0.000 0.858 83 R HN 0.134 nan 8.270 nan 0.000 0.435 84 A N -0.251 122.535 122.820 -0.057 0.000 1.908 84 A HA -0.112 4.209 4.320 0.001 0.000 0.218 84 A C 2.288 179.851 177.584 -0.035 0.000 1.181 84 A CA 1.840 53.854 52.037 -0.038 0.000 0.627 84 A CB -0.732 18.257 19.000 -0.019 0.000 0.818 84 A HN 0.191 nan 8.150 nan 0.000 0.445 85 V N -0.198 119.696 119.914 -0.032 0.000 2.427 85 V HA -0.310 3.810 4.120 0.001 0.000 0.248 85 V C 2.575 178.645 176.094 -0.040 0.000 1.051 85 V CA 2.195 64.478 62.300 -0.029 0.000 1.048 85 V CB -0.962 30.847 31.823 -0.022 0.000 0.666 85 V HN 0.646 nan 8.190 nan 0.000 0.456 86 Q N -0.305 119.466 119.800 -0.049 0.000 2.181 86 Q HA -0.139 4.201 4.340 0.001 0.000 0.205 86 Q C 2.033 177.990 176.000 -0.070 0.000 0.980 86 Q CA 1.406 57.173 55.803 -0.060 0.000 0.862 86 Q CB -0.209 28.491 28.738 -0.063 0.000 0.905 86 Q HN 0.556 nan 8.270 nan 0.000 0.429 87 L N -1.385 119.800 121.223 -0.064 0.000 2.599 87 L HA 0.134 4.475 4.340 0.001 0.000 0.230 87 L C 1.119 177.953 176.870 -0.060 0.000 1.141 87 L CA 0.480 55.281 54.840 -0.065 0.000 0.877 87 L CB 0.125 42.149 42.059 -0.058 0.000 1.009 87 L HN 0.451 nan 8.230 nan 0.000 0.447 88 G N -0.535 108.234 108.800 -0.053 0.000 2.184 88 G HA2 -0.182 3.778 3.960 0.001 0.000 0.206 88 G HA3 -0.182 3.778 3.960 0.001 0.000 0.206 88 G C 0.465 175.353 174.900 -0.020 0.000 0.995 88 G CA -0.320 44.755 45.100 -0.041 0.000 0.651 88 G HN 0.479 nan 8.290 nan 0.000 0.511 89 G N -1.076 107.712 108.800 -0.020 0.000 2.557 89 G HA2 0.639 4.600 3.960 0.001 0.000 0.292 89 G HA3 0.639 4.600 3.960 0.001 0.000 0.292 89 G C -0.317 174.580 174.900 -0.005 0.000 1.237 89 G CA -0.038 45.057 45.100 -0.009 0.000 0.978 89 G HN 0.924 nan 8.290 nan 0.000 0.498 90 V N 0.666 120.580 119.914 0.000 0.000 2.384 90 V HA 0.573 4.694 4.120 0.001 0.000 0.287 90 V C 0.640 176.737 176.094 0.005 0.000 1.020 90 V CA -0.820 61.481 62.300 0.003 0.000 0.850 90 V CB 0.948 32.775 31.823 0.007 0.000 0.987 90 V HN 1.009 nan 8.190 nan 0.000 0.436 91 A N 6.758 129.580 122.820 0.003 0.000 2.409 91 A HA 0.672 4.992 4.320 0.001 0.000 0.262 91 A C -0.379 177.212 177.584 0.012 0.000 1.113 91 A CA -0.147 51.894 52.037 0.006 0.000 0.790 91 A CB 0.039 19.041 19.000 0.003 0.000 1.046 91 A HN 0.812 nan 8.150 nan 0.000 0.496 92 L N 3.092 124.325 121.223 0.016 0.000 2.298 92 L HA 0.594 4.935 4.340 0.001 0.000 0.284 92 L C 0.930 177.815 176.870 0.024 0.000 1.013 92 L CA -0.214 54.638 54.840 0.019 0.000 0.824 92 L CB 1.857 43.927 42.059 0.019 0.000 1.221 92 L HN 0.888 nan 8.230 nan 0.000 0.418 93 G N 0.766 109.581 108.800 0.025 0.000 4.299 93 G HA2 0.096 4.056 3.960 0.001 0.000 0.290 93 G HA3 0.096 4.056 3.960 0.001 0.000 0.290 93 G C 0.313 175.231 174.900 0.030 0.000 1.019 93 G CA 0.005 45.124 45.100 0.030 0.000 0.790 93 G HN 0.537 nan 8.290 nan 0.000 0.452 94 T N -2.753 111.817 114.554 0.027 0.000 2.899 94 T HA 0.369 4.719 4.350 0.001 0.000 0.284 94 T C 1.540 176.257 174.700 0.029 0.000 1.004 94 T CA 0.319 62.435 62.100 0.027 0.000 1.043 94 T CB 1.694 70.576 68.868 0.024 0.000 1.013 94 T HN -0.147 nan 8.240 nan 0.000 0.518 95 T N 1.589 116.162 114.554 0.031 0.000 2.759 95 T HA -0.157 4.193 4.350 0.001 0.000 0.269 95 T C 2.024 176.743 174.700 0.030 0.000 1.042 95 T CA 1.764 63.884 62.100 0.033 0.000 1.140 95 T CB -0.354 68.535 68.868 0.035 0.000 0.864 95 T HN 0.659 nan 8.240 nan 0.000 0.455 96 Q N 0.368 120.184 119.800 0.027 0.000 2.084 96 Q HA -0.011 4.329 4.340 0.001 0.000 0.202 96 Q C 2.511 178.525 176.000 0.023 0.000 0.978 96 Q CA 0.943 56.761 55.803 0.024 0.000 0.844 96 Q CB -0.665 28.086 28.738 0.021 0.000 0.898 96 Q HN 0.341 nan 8.270 nan 0.000 0.426 97 V N 0.420 120.348 119.914 0.024 0.000 2.307 97 V HA -0.221 3.899 4.120 0.001 0.000 0.245 97 V C 1.956 178.065 176.094 0.025 0.000 1.045 97 V CA 1.277 63.591 62.300 0.023 0.000 1.024 97 V CB -0.482 31.355 31.823 0.023 0.000 0.651 97 V HN 0.347 nan 8.190 nan 0.000 0.449 98 I N 0.870 121.457 120.570 0.028 0.000 2.179 98 I HA -0.224 3.947 4.170 0.001 0.000 0.242 98 I C 2.343 178.477 176.117 0.029 0.000 1.088 98 I CA 2.008 63.326 61.300 0.030 0.000 1.357 98 I CB -1.815 36.205 38.000 0.033 0.000 1.051 98 I HN 0.439 nan 8.210 nan 0.000 0.409 99 N N 0.545 119.263 118.700 0.029 0.000 2.166 99 N HA -0.200 4.540 4.740 0.001 0.000 0.186 99 N C 2.045 177.570 175.510 0.025 0.000 1.019 99 N CA 1.755 54.822 53.050 0.029 0.000 0.856 99 N CB -0.030 38.475 38.487 0.030 0.000 0.993 99 N HN 0.228 nan 8.380 nan 0.000 0.426 100 S N -0.986 114.728 115.700 0.023 0.000 2.395 100 S HA 0.063 4.533 4.470 0.001 0.000 0.225 100 S C 1.366 175.977 174.600 0.018 0.000 1.027 100 S CA 0.745 58.957 58.200 0.019 0.000 0.965 100 S CB -0.044 63.166 63.200 0.018 0.000 0.812 100 S HN 0.221 nan 8.310 nan 0.000 0.482 101 K N 0.922 121.333 120.400 0.019 0.000 2.373 101 K HA 0.190 4.511 4.320 0.001 0.000 0.200 101 K C 0.631 177.241 176.600 0.017 0.000 1.054 101 K CA 0.059 56.357 56.287 0.017 0.000 1.065 101 K CB -0.062 32.449 32.500 0.018 0.000 0.886 101 K HN 0.335 nan 8.250 nan 0.000 0.546 102 T N 3.692 118.258 114.554 0.019 0.000 2.928 102 T HA 0.074 4.424 4.350 0.001 0.000 0.305 102 T C -1.638 173.070 174.700 0.013 0.000 1.035 102 T CA -0.967 61.143 62.100 0.017 0.000 1.145 102 T CB 0.821 69.701 68.868 0.020 0.000 0.963 102 T HN 0.009 nan 8.240 nan 0.000 0.545 103 P HA 0.224 nan 4.420 nan 0.000 0.261 103 P C -0.126 177.178 177.300 0.006 0.000 1.268 103 P CA 0.084 63.186 63.100 0.003 0.000 0.833 103 P CB 0.193 31.890 31.700 -0.005 0.000 1.231 104 L N 0.718 121.947 121.223 0.009 0.000 2.292 104 L HA 0.331 4.671 4.340 0.001 0.000 0.284 104 L C 0.919 177.812 176.870 0.038 0.000 1.065 104 L CA -0.915 53.937 54.840 0.020 0.000 0.806 104 L CB 0.989 43.056 42.059 0.014 0.000 1.175 104 L HN -0.142 nan 8.230 nan 0.000 0.431 105 K N 2.316 122.741 120.400 0.042 0.000 2.489 105 K HA 0.016 4.337 4.320 0.001 0.000 0.278 105 K C 0.335 176.976 176.600 0.068 0.000 1.000 105 K CA -0.115 56.197 56.287 0.041 0.000 1.012 105 K CB 0.728 33.243 32.500 0.026 0.000 0.903 105 K HN 0.582 nan 8.250 nan 0.000 0.485 106 S N 3.494 119.229 115.700 0.059 0.000 2.593 106 S HA -0.143 4.327 4.470 0.001 0.000 0.300 106 S C -0.675 173.989 174.600 0.106 0.000 1.267 106 S CA -0.171 58.080 58.200 0.084 0.000 1.065 106 S CB -0.049 63.184 63.200 0.056 0.000 0.807 106 S HN 0.460 nan 8.310 nan 0.000 0.499 107 Y N 7.160 127.480 120.300 0.034 0.000 2.319 107 Y HA 0.392 4.943 4.550 0.001 0.000 0.328 107 Y C -1.692 174.230 175.900 0.036 0.000 1.133 107 Y CA -1.927 56.198 58.100 0.041 0.000 1.265 107 Y CB 0.635 39.132 38.460 0.062 0.000 1.218 107 Y HN 0.530 nan 8.280 nan 0.000 0.508 108 P HA 0.053 nan 4.420 nan 0.000 0.271 108 P C -0.117 177.163 177.300 -0.033 0.000 1.216 108 P CA 0.226 63.201 63.100 -0.208 0.000 0.771 108 P CB 1.151 32.646 31.700 -0.342 0.000 0.864 109 L N 1.687 122.923 121.223 0.021 0.000 2.592 109 L HA 0.047 4.387 4.340 0.001 0.000 0.227 109 L C 1.065 177.938 176.870 0.004 0.000 1.127 109 L CA 0.552 55.440 54.840 0.080 0.000 0.884 109 L CB -0.364 41.749 42.059 0.089 0.000 1.065 109 L HN 0.368 nan 8.230 nan 0.000 0.457 110 D N 0.073 120.428 120.400 -0.074 0.000 2.469 110 D HA 0.081 4.721 4.640 0.001 0.000 0.213 110 D C 0.712 176.863 176.300 -0.248 0.000 1.135 110 D CA -0.239 53.691 54.000 -0.116 0.000 0.834 110 D CB -0.108 40.663 40.800 -0.048 0.000 1.009 110 D HN 0.324 nan 8.370 nan 0.000 0.507 111 I N -2.131 118.260 120.570 -0.299 0.000 2.662 111 I HA 0.438 4.609 4.170 0.001 0.000 0.291 111 I C 0.214 176.063 176.117 -0.447 0.000 1.046 111 I CA -0.477 60.611 61.300 -0.352 0.000 1.361 111 I CB 1.118 38.863 38.000 -0.425 0.000 1.429 111 I HN -0.257 nan 8.210 nan 0.000 0.558 112 H N 1.586 120.688 119.070 0.053 0.000 3.067 112 H HA 0.279 4.836 4.556 0.001 0.000 0.241 112 H C -0.040 175.431 175.328 0.239 0.000 0.961 112 H CA -0.386 55.795 56.048 0.221 0.000 1.123 112 H CB 0.338 30.175 29.762 0.126 0.000 1.448 112 H HN 0.630 nan 8.280 nan 0.000 0.457 113 N N 1.286 120.114 118.700 0.214 0.000 2.454 113 N HA -0.043 4.698 4.740 0.001 0.000 0.260 113 N C 0.866 176.518 175.510 0.237 0.000 1.218 113 N CA -0.246 52.910 53.050 0.178 0.000 0.904 113 N CB 2.009 40.547 38.487 0.086 0.000 1.065 113 N HN -0.036 nan 8.380 nan 0.000 0.462 114 V N 2.166 122.215 119.914 0.226 0.000 2.324 114 V HA -0.291 3.829 4.120 0.001 0.000 0.250 114 V C 2.248 178.440 176.094 0.163 0.000 1.060 114 V CA 1.653 64.084 62.300 0.218 0.000 1.042 114 V CB -0.396 31.521 31.823 0.158 0.000 0.650 114 V HN 0.712 nan 8.190 nan 0.000 0.450 115 Q N -0.607 119.256 119.800 0.103 0.000 2.124 115 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 115 Q C 2.029 178.062 176.000 0.055 0.000 0.977 115 Q CA 1.578 57.420 55.803 0.066 0.000 0.850 115 Q CB -0.483 28.280 28.738 0.042 0.000 0.901 115 Q HN 0.669 nan 8.270 nan 0.000 0.429 116 D N -0.522 119.898 120.400 0.033 0.000 2.123 116 D HA -0.093 4.547 4.640 0.001 0.000 0.200 116 D C 1.840 178.114 176.300 -0.044 0.000 0.976 116 D CA 0.836 54.811 54.000 -0.040 0.000 0.831 116 D CB -0.245 40.488 40.800 -0.112 0.000 0.974 116 D HN 0.421 nan 8.370 nan 0.000 0.469 117 H N 0.464 119.583 119.070 0.082 0.000 2.352 117 H HA -0.040 4.516 4.556 0.001 0.000 0.299 117 H C 2.262 177.672 175.328 0.136 0.000 1.097 117 H CA 0.887 57.029 56.048 0.155 0.000 1.311 117 H CB -0.081 29.786 29.762 0.175 0.000 1.377 117 H HN 0.049 nan 8.280 nan 0.000 0.504 118 L N 0.301 121.641 121.223 0.195 0.000 2.046 118 L HA -0.193 4.147 4.340 0.001 0.000 0.208 118 L C 2.206 179.135 176.870 0.098 0.000 1.077 118 L CA 1.378 56.287 54.840 0.115 0.000 0.747 118 L CB -0.231 41.866 42.059 0.064 0.000 0.896 118 L HN 0.255 nan 8.230 nan 0.000 0.432 119 K N -0.481 119.965 120.400 0.077 0.000 2.057 119 K HA -0.146 4.174 4.320 0.001 0.000 0.206 119 K C 2.075 178.718 176.600 0.073 0.000 1.050 119 K CA 1.029 57.350 56.287 0.057 0.000 0.935 119 K CB -0.064 32.451 32.500 0.025 0.000 0.715 119 K HN 0.214 nan 8.250 nan 0.000 0.439 120 E N 1.107 121.350 120.200 0.073 0.000 2.077 120 E HA -0.158 4.193 4.350 0.001 0.000 0.193 120 E C 2.161 178.923 176.600 0.270 0.000 0.989 120 E CA 1.007 57.462 56.400 0.092 0.000 0.800 120 E CB -0.216 29.430 29.700 -0.091 0.000 0.746 120 E HN 0.302 nan 8.360 nan 0.000 0.452 121 L N 0.560 121.982 121.223 0.332 0.000 2.046 121 L HA -0.154 4.186 4.340 0.001 0.000 0.208 121 L C 2.584 179.617 176.870 0.270 0.000 1.077 121 L CA 1.102 56.141 54.840 0.332 0.000 0.747 121 L CB -0.539 41.635 42.059 0.192 0.000 0.896 121 L HN 0.066 nan 8.230 nan 0.000 0.432 122 A N -0.055 122.858 122.820 0.154 0.000 1.908 122 A HA -0.257 4.064 4.320 0.001 0.000 0.218 122 A C 1.909 179.584 177.584 0.152 0.000 1.181 122 A CA 2.130 54.244 52.037 0.128 0.000 0.627 122 A CB -0.562 18.490 19.000 0.087 0.000 0.818 122 A HN 0.365 nan 8.150 nan 0.000 0.445 123 D N -0.614 119.866 120.400 0.132 0.000 2.117 123 D HA -0.119 4.521 4.640 0.001 0.000 0.197 123 D C 2.227 178.596 176.300 0.115 0.000 0.987 123 D CA 1.335 55.396 54.000 0.103 0.000 0.829 123 D CB -0.281 40.564 40.800 0.075 0.000 0.961 123 D HN 0.480 nan 8.370 nan 0.000 0.460 124 R N -0.893 119.705 120.500 0.164 0.000 2.093 124 R HA -0.023 4.318 4.340 0.001 0.000 0.224 124 R C 2.291 178.629 176.300 0.064 0.000 1.101 124 R CA 0.460 56.628 56.100 0.113 0.000 0.979 124 R CB -0.276 30.109 30.300 0.143 0.000 0.877 124 R HN 0.220 nan 8.270 nan 0.000 0.441 125 Y N 0.794 121.098 120.300 0.006 0.000 2.224 125 Y HA -0.206 4.345 4.550 0.001 0.000 0.289 125 Y C 2.467 178.342 175.900 -0.041 0.000 1.146 125 Y CA 1.450 59.531 58.100 -0.031 0.000 1.182 125 Y CB -0.386 38.079 38.460 0.008 0.000 0.983 125 Y HN 0.120 nan 8.280 nan 0.000 0.524 126 A N -0.718 122.183 122.820 0.136 0.000 1.902 126 A HA -0.144 4.177 4.320 0.001 0.000 0.217 126 A C 2.406 179.997 177.584 0.011 0.000 1.181 126 A CA 1.812 53.888 52.037 0.064 0.000 0.623 126 A CB -1.188 17.851 19.000 0.065 0.000 0.818 126 A HN 0.237 nan 8.150 nan 0.000 0.443 127 V N -0.309 119.607 119.914 0.003 0.000 2.255 127 V HA -0.259 3.861 4.120 0.001 0.000 0.247 127 V C 2.581 178.639 176.094 -0.060 0.000 1.051 127 V CA 2.178 64.464 62.300 -0.024 0.000 1.018 127 V CB -0.877 30.934 31.823 -0.019 0.000 0.641 127 V HN 0.382 nan 8.190 nan 0.000 0.445 128 V N 0.149 119.995 119.914 -0.113 0.000 2.307 128 V HA -0.220 3.901 4.120 0.001 0.000 0.245 128 V C 2.694 178.705 176.094 -0.139 0.000 1.045 128 V CA 1.937 64.130 62.300 -0.178 0.000 1.024 128 V CB -1.184 30.403 31.823 -0.394 0.000 0.651 128 V HN 0.551 nan 8.190 nan 0.000 0.449 129 A N 0.650 123.399 122.820 -0.119 0.000 1.877 129 A HA -0.239 4.081 4.320 0.001 0.000 0.216 129 A C 2.066 179.613 177.584 -0.061 0.000 1.186 129 A CA 2.146 54.134 52.037 -0.082 0.000 0.620 129 A CB -0.728 18.248 19.000 -0.041 0.000 0.822 129 A HN 0.586 nan 8.150 nan 0.000 0.443 130 N N -0.043 118.630 118.700 -0.045 0.000 2.166 130 N HA -0.145 4.595 4.740 0.001 0.000 0.186 130 N C 1.418 176.895 175.510 -0.055 0.000 1.019 130 N CA 1.689 54.715 53.050 -0.041 0.000 0.856 130 N CB -0.473 37.998 38.487 -0.025 0.000 0.993 130 N HN 0.685 nan 8.380 nan 0.000 0.426 131 D N 0.116 120.478 120.400 -0.063 0.000 2.103 131 D HA -0.052 4.589 4.640 0.001 0.000 0.199 131 D C 1.848 178.074 176.300 -0.123 0.000 0.978 131 D CA 0.356 54.308 54.000 -0.080 0.000 0.829 131 D CB 0.033 40.791 40.800 -0.071 0.000 0.981 131 D HN -0.062 nan 8.370 nan 0.000 0.464 132 V N 0.284 120.129 119.914 -0.114 0.000 2.626 132 V HA -0.127 3.993 4.120 0.001 0.000 0.252 132 V C 2.339 178.335 176.094 -0.162 0.000 1.067 132 V CA 1.569 63.759 62.300 -0.184 0.000 1.081 132 V CB -0.436 31.360 31.823 -0.046 0.000 0.686 132 V HN 0.176 nan 8.190 nan 0.000 0.468 133 R N -0.307 120.136 120.500 -0.095 0.000 2.096 133 R HA -0.162 4.179 4.340 0.001 0.000 0.235 133 R C 2.362 178.625 176.300 -0.062 0.000 1.127 133 R CA 1.827 57.887 56.100 -0.065 0.000 0.968 133 R CB -0.121 30.147 30.300 -0.054 0.000 0.861 133 R HN 0.485 nan 8.270 nan 0.000 0.440 134 K N -0.399 119.956 120.400 -0.076 0.000 2.103 134 K HA -0.020 4.300 4.320 0.001 0.000 0.204 134 K C 1.965 178.519 176.600 -0.075 0.000 1.052 134 K CA 1.124 57.373 56.287 -0.063 0.000 0.945 134 K CB -0.032 32.432 32.500 -0.060 0.000 0.722 134 K HN 0.154 nan 8.250 nan 0.000 0.443 135 A N 1.457 124.180 122.820 -0.161 0.000 1.972 135 A HA -0.157 4.163 4.320 0.001 0.000 0.219 135 A C 2.042 179.628 177.584 0.004 0.000 1.169 135 A CA 1.214 53.112 52.037 -0.231 0.000 0.635 135 A CB -0.688 17.858 19.000 -0.757 0.000 0.810 135 A HN 0.192 nan 8.150 nan 0.000 0.446 136 I N -0.235 120.365 120.570 0.051 0.000 2.113 136 I HA -0.294 3.877 4.170 0.001 0.000 0.242 136 I C 2.629 178.813 176.117 0.112 0.000 1.064 136 I CA 1.539 62.939 61.300 0.166 0.000 1.320 136 I CB -0.683 37.368 38.000 0.086 0.000 1.028 136 I HN 0.388 nan 8.210 nan 0.000 0.406 137 G N -0.180 108.650 108.800 0.051 0.000 2.511 137 G HA2 -0.128 3.833 3.960 0.001 0.000 0.217 137 G HA3 -0.128 3.833 3.960 0.001 0.000 0.217 137 G C 1.481 176.402 174.900 0.035 0.000 1.133 137 G CA 0.231 45.349 45.100 0.031 0.000 0.792 137 G HN 0.441 nan 8.290 nan 0.000 0.539 138 E N 0.418 120.645 120.200 0.044 0.000 2.285 138 E HA 0.194 4.544 4.350 0.001 0.000 0.194 138 E C 1.443 178.088 176.600 0.074 0.000 0.997 138 E CA 0.066 56.493 56.400 0.044 0.000 0.845 138 E CB 0.118 29.834 29.700 0.026 0.000 0.782 138 E HN 0.344 nan 8.360 nan 0.000 0.491 139 A N 1.814 124.709 122.820 0.125 0.000 2.491 139 A HA 0.017 4.337 4.320 0.001 0.000 0.261 139 A C 0.924 178.532 177.584 0.041 0.000 1.101 139 A CA -0.103 52.005 52.037 0.117 0.000 0.772 139 A CB 0.348 19.435 19.000 0.146 0.000 1.043 139 A HN -0.079 nan 8.150 nan 0.000 0.501 140 K N 1.200 121.613 120.400 0.021 0.000 2.432 140 K HA -0.045 4.276 4.320 0.001 0.000 0.196 140 K C -0.133 176.456 176.600 -0.018 0.000 1.038 140 K CA 0.765 57.053 56.287 0.001 0.000 0.986 140 K CB -0.101 32.400 32.500 0.001 0.000 0.782 140 K HN 0.871 nan 8.250 nan 0.000 0.485 141 D N 0.130 120.509 120.400 -0.036 0.000 2.344 141 D HA 0.098 4.739 4.640 0.001 0.000 0.239 141 D C 0.460 176.714 176.300 -0.077 0.000 1.064 141 D CA -0.179 53.785 54.000 -0.061 0.000 0.829 141 D CB 1.329 42.081 40.800 -0.081 0.000 1.129 141 D HN -0.137 nan 8.370 nan 0.000 0.506 142 E N 1.721 121.883 120.200 -0.064 0.000 2.077 142 E HA -0.157 4.194 4.350 0.001 0.000 0.193 142 E C 0.854 177.401 176.600 -0.088 0.000 0.989 142 E CA 1.080 57.443 56.400 -0.062 0.000 0.800 142 E CB 0.205 29.878 29.700 -0.046 0.000 0.746 142 E HN 0.543 nan 8.360 nan 0.000 0.452 143 D N -0.176 120.165 120.400 -0.100 0.000 2.117 143 D HA -0.124 4.517 4.640 0.001 0.000 0.197 143 D C 1.932 178.118 176.300 -0.190 0.000 0.987 143 D CA 1.376 55.304 54.000 -0.120 0.000 0.829 143 D CB -0.455 40.280 40.800 -0.108 0.000 0.961 143 D HN 0.119 nan 8.370 nan 0.000 0.460 144 T N 0.627 115.030 114.554 -0.251 0.000 2.777 144 T HA -0.072 4.278 4.350 0.001 0.000 0.266 144 T C 2.031 176.404 174.700 -0.546 0.000 1.040 144 T CA 1.351 63.169 62.100 -0.470 0.000 1.141 144 T CB -0.296 68.292 68.868 -0.466 0.000 0.868 144 T HN 0.190 nan 8.240 nan 0.000 0.444 145 A N 1.610 124.280 122.820 -0.249 0.000 1.948 145 A HA -0.214 4.106 4.320 0.001 0.000 0.220 145 A C 2.059 179.599 177.584 -0.074 0.000 1.177 145 A CA 2.284 54.273 52.037 -0.080 0.000 0.636 145 A CB -0.901 18.088 19.000 -0.018 0.000 0.815 145 A HN 0.569 nan 8.150 nan 0.000 0.449 146 D N -0.442 119.893 120.400 -0.109 0.000 2.097 146 D HA -0.118 4.522 4.640 0.001 0.000 0.195 146 D C 1.738 177.990 176.300 -0.080 0.000 0.989 146 D CA 1.421 55.376 54.000 -0.075 0.000 0.827 146 D CB -0.207 40.553 40.800 -0.068 0.000 0.966 146 D HN 0.482 nan 8.370 nan 0.000 0.456 147 I N -0.219 120.253 120.570 -0.163 0.000 2.151 147 I HA -0.274 3.897 4.170 0.001 0.000 0.243 147 I C 1.734 177.823 176.117 -0.047 0.000 1.080 147 I CA 0.739 61.951 61.300 -0.147 0.000 1.339 147 I CB -0.304 37.526 38.000 -0.284 0.000 1.039 147 I HN 0.083 nan 8.210 nan 0.000 0.409 148 F N 0.743 120.636 119.950 -0.094 0.000 2.293 148 F HA -0.144 4.383 4.527 0.001 0.000 0.300 148 F C 2.676 178.411 175.800 -0.108 0.000 1.086 148 F CA 1.132 59.063 58.000 -0.114 0.000 1.375 148 F CB -1.631 37.318 39.000 -0.086 0.000 1.045 148 F HN 0.051 nan 8.300 nan 0.000 0.516 149 T N -0.321 114.285 114.554 0.087 0.000 2.851 149 T HA -0.025 4.325 4.350 0.001 0.000 0.262 149 T C 2.351 177.032 174.700 -0.031 0.000 1.043 149 T CA 1.105 63.215 62.100 0.017 0.000 1.140 149 T CB -0.468 68.403 68.868 0.004 0.000 0.872 149 T HN 0.222 nan 8.240 nan 0.000 0.446 150 A N 1.624 124.430 122.820 -0.023 0.000 1.902 150 A HA 0.123 4.444 4.320 0.001 0.000 0.217 150 A C 2.623 180.090 177.584 -0.195 0.000 1.181 150 A CA 1.877 53.903 52.037 -0.018 0.000 0.623 150 A CB -1.116 17.940 19.000 0.094 0.000 0.818 150 A HN 0.494 nan 8.150 nan 0.000 0.443 151 A N -0.859 121.754 122.820 -0.346 0.000 1.902 151 A HA -0.103 4.218 4.320 0.001 0.000 0.217 151 A C 2.501 179.895 177.584 -0.318 0.000 1.181 151 A CA 2.200 53.828 52.037 -0.683 0.000 0.623 151 A CB -1.018 17.758 19.000 -0.373 0.000 0.818 151 A HN 0.603 nan 8.150 nan 0.000 0.443 152 S N -0.613 114.997 115.700 -0.150 0.000 2.368 152 S HA -0.204 4.266 4.470 0.001 0.000 0.225 152 S C 2.182 176.678 174.600 -0.174 0.000 1.030 152 S CA 1.498 59.626 58.200 -0.120 0.000 0.999 152 S CB -0.374 62.785 63.200 -0.068 0.000 0.844 152 S HN 0.603 nan 8.310 nan 0.000 0.459 153 R N 0.579 120.975 120.500 -0.173 0.000 2.083 153 R HA -0.094 4.247 4.340 0.001 0.000 0.237 153 R C 2.044 178.163 176.300 -0.302 0.000 1.137 153 R CA 1.826 57.816 56.100 -0.185 0.000 0.951 153 R CB -0.499 29.726 30.300 -0.125 0.000 0.851 153 R HN 0.431 nan 8.270 nan 0.000 0.434 154 D N 0.305 120.460 120.400 -0.407 0.000 2.097 154 D HA -0.108 4.532 4.640 0.001 0.000 0.197 154 D C 1.929 177.567 176.300 -1.104 0.000 0.984 154 D CA 0.778 54.291 54.000 -0.813 0.000 0.826 154 D CB -0.074 40.332 40.800 -0.658 0.000 0.973 154 D HN 0.035 nan 8.370 nan 0.000 0.460 155 L N 1.061 121.927 121.223 -0.595 0.000 2.083 155 L HA -0.172 4.168 4.340 0.001 0.000 0.209 155 L C 1.658 178.404 176.870 -0.208 0.000 1.083 155 L CA 1.618 56.255 54.840 -0.339 0.000 0.752 155 L CB -0.797 41.139 42.059 -0.205 0.000 0.899 155 L HN 0.006 nan 8.230 nan 0.000 0.433 156 D N -0.607 119.667 120.400 -0.210 0.000 2.149 156 D HA -0.166 4.475 4.640 0.001 0.000 0.201 156 D C 2.163 178.419 176.300 -0.073 0.000 0.972 156 D CA 0.822 54.759 54.000 -0.105 0.000 0.835 156 D CB 0.093 40.830 40.800 -0.105 0.000 0.966 156 D HN 0.229 nan 8.370 nan 0.000 0.476 157 K N -0.133 120.142 120.400 -0.207 0.000 2.026 157 K HA -0.134 4.186 4.320 0.001 0.000 0.208 157 K C 1.866 178.385 176.600 -0.135 0.000 1.048 157 K CA 0.927 57.131 56.287 -0.138 0.000 0.929 157 K CB -0.108 32.211 32.500 -0.303 0.000 0.713 157 K HN -0.031 nan 8.250 nan 0.000 0.439 158 F N 1.346 121.053 119.950 -0.404 0.000 2.134 158 F HA -0.159 4.369 4.527 0.001 0.000 0.299 158 F C 2.222 177.845 175.800 -0.296 0.000 1.097 158 F CA 0.516 58.115 58.000 -0.669 0.000 1.264 158 F CB -1.253 37.144 39.000 -1.005 0.000 1.001 158 F HN 0.081 nan 8.300 nan 0.000 0.479 159 L N -0.367 120.908 121.223 0.086 0.000 2.042 159 L HA -0.227 4.114 4.340 0.001 0.000 0.210 159 L C 2.268 179.250 176.870 0.187 0.000 1.076 159 L CA 1.808 56.719 54.840 0.118 0.000 0.749 159 L CB -1.180 40.961 42.059 0.136 0.000 0.893 159 L HN 0.335 nan 8.230 nan 0.000 0.432 160 W N -0.618 120.703 121.300 0.035 0.000 2.358 160 W HA -0.227 4.434 4.660 0.001 0.000 0.303 160 W C 2.136 178.806 176.519 0.251 0.000 1.208 160 W CA 1.344 58.747 57.345 0.096 0.000 1.274 160 W CB -0.595 28.895 29.460 0.050 0.000 1.138 160 W HN 0.146 nan 8.180 nan 0.000 0.515 161 F N 0.715 120.538 119.950 -0.213 0.000 2.134 161 F HA -0.151 4.376 4.527 0.001 0.000 0.299 161 F C 2.323 178.025 175.800 -0.163 0.000 1.097 161 F CA 1.280 59.074 58.000 -0.343 0.000 1.264 161 F CB -1.395 37.603 39.000 -0.004 0.000 1.001 161 F HN -0.105 nan 8.300 nan 0.000 0.479 162 I N -0.153 120.509 120.570 0.154 0.000 2.142 162 I HA -0.278 3.892 4.170 0.001 0.000 0.240 162 I C 2.293 178.423 176.117 0.023 0.000 1.078 162 I CA 1.391 62.721 61.300 0.050 0.000 1.343 162 I CB -0.499 37.486 38.000 -0.024 0.000 1.046 162 I HN 0.103 nan 8.210 nan 0.000 0.405 163 E N 0.409 120.642 120.200 0.054 0.000 2.118 163 E HA -0.186 4.164 4.350 0.001 0.000 0.195 163 E C 2.232 178.856 176.600 0.040 0.000 0.992 163 E CA 1.517 57.957 56.400 0.067 0.000 0.804 163 E CB -0.071 29.702 29.700 0.122 0.000 0.741 163 E HN 0.383 nan 8.360 nan 0.000 0.458 164 S N 0.908 116.600 115.700 -0.014 0.000 2.474 164 S HA -0.028 4.442 4.470 0.001 0.000 0.235 164 S C 1.309 175.865 174.600 -0.073 0.000 0.997 164 S CA 0.432 58.597 58.200 -0.059 0.000 0.949 164 S CB -0.027 63.044 63.200 -0.214 0.000 0.766 164 S HN 0.265 nan 8.310 nan 0.000 0.517 165 N N 0.828 119.483 118.700 -0.074 0.000 2.336 165 N HA 0.209 4.950 4.740 0.001 0.000 0.189 165 N C -0.096 175.400 175.510 -0.024 0.000 1.113 165 N CA 0.179 53.189 53.050 -0.067 0.000 0.858 165 N CB 0.318 38.751 38.487 -0.090 0.000 0.970 165 N HN 0.400 nan 8.380 nan 0.000 0.471 166 I N 1.962 122.530 120.570 -0.002 0.000 2.416 166 I HA 0.027 4.197 4.170 0.001 0.000 0.288 166 I C 0.834 176.959 176.117 0.014 0.000 1.051 166 I CA -0.202 61.107 61.300 0.014 0.000 1.375 166 I CB 0.800 38.817 38.000 0.028 0.000 1.407 166 I HN -0.086 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.208 120.200 0.014 0.000 2.725 167 E HA 0.000 4.351 4.350 0.001 0.000 0.291 167 E CA 0.000 56.408 56.400 0.014 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440