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 3ak9_1_C 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 0.000 175.519 175.510 0.014 0.000 1.280 13 N CA 0.000 53.058 53.050 0.013 0.000 0.885 13 N CB 0.000 38.496 38.487 0.015 0.000 1.341 14 L N 1.705 122.938 121.223 0.017 0.000 2.325 14 L HA 0.546 4.886 4.340 -0.000 0.000 0.279 14 L C 0.351 177.238 176.870 0.028 0.000 1.054 14 L CA -0.771 54.077 54.840 0.014 0.000 0.804 14 L CB 0.986 43.049 42.059 0.006 0.000 1.200 14 L HN 0.288 nan 8.230 nan 0.000 0.436 15 L N 1.862 123.098 121.223 0.021 0.000 2.417 15 L HA 0.184 4.524 4.340 -0.000 0.000 0.268 15 L C -0.273 176.627 176.870 0.050 0.000 1.158 15 L CA -0.363 54.503 54.840 0.044 0.000 0.819 15 L CB 0.292 42.367 42.059 0.027 0.000 1.112 15 L HN 0.426 nan 8.230 nan 0.000 0.458 16 Y N 1.965 122.262 120.300 -0.005 0.000 2.526 16 Y HA 0.190 4.740 4.550 -0.000 0.000 0.330 16 Y C 0.299 176.195 175.900 -0.007 0.000 1.156 16 Y CA 0.429 58.526 58.100 -0.006 0.000 1.419 16 Y CB 0.798 39.254 38.460 -0.005 0.000 1.250 16 Y HN 0.559 nan 8.280 nan 0.000 0.540 17 T N 5.718 119.660 114.554 -1.020 0.000 2.923 17 T HA 0.350 4.700 4.350 -0.000 0.000 0.311 17 T C 0.459 174.579 174.700 -0.966 0.000 1.183 17 T CA -0.823 60.778 62.100 -0.832 0.000 1.020 17 T CB 1.224 69.889 68.868 -0.339 0.000 1.165 17 T HN 0.806 nan 8.240 nan 0.000 0.482 18 R N 1.555 121.726 120.500 -0.548 0.000 2.237 18 R HA 0.074 4.414 4.340 -0.000 0.000 0.219 18 R C 0.975 177.174 176.300 -0.167 0.000 1.080 18 R CA 0.099 56.051 56.100 -0.246 0.000 0.995 18 R CB -0.091 30.169 30.300 -0.068 0.000 0.875 18 R HN 0.462 nan 8.270 nan 0.000 0.462 19 N N 2.492 121.084 118.700 -0.181 0.000 2.411 19 N HA -0.110 4.630 4.740 -0.000 0.000 0.265 19 N C -0.246 175.196 175.510 -0.112 0.000 1.266 19 N CA 0.515 53.491 53.050 -0.123 0.000 0.889 19 N CB 0.756 39.171 38.487 -0.119 0.000 1.069 19 N HN 0.179 nan 8.380 nan 0.000 0.476 20 D N 2.693 123.049 120.400 -0.073 0.000 2.388 20 D HA 0.009 4.649 4.640 -0.000 0.000 0.221 20 D C 0.150 176.425 176.300 -0.043 0.000 1.133 20 D CA -0.338 53.630 54.000 -0.052 0.000 0.831 20 D CB -0.312 40.469 40.800 -0.032 0.000 0.962 20 D HN 0.095 nan 8.370 nan 0.000 0.502 21 V N 1.943 121.827 119.914 -0.050 0.000 2.720 21 V HA -0.019 4.101 4.120 -0.000 0.000 0.307 21 V C 1.296 177.370 176.094 -0.035 0.000 1.071 21 V CA 0.144 62.419 62.300 -0.042 0.000 1.199 21 V CB 0.306 32.099 31.823 -0.049 0.000 0.900 21 V HN 0.497 nan 8.190 nan 0.000 0.494 22 S N 3.293 118.978 115.700 -0.025 0.000 2.566 22 S HA 0.015 4.485 4.470 -0.000 0.000 0.280 22 S C 1.141 175.732 174.600 -0.016 0.000 1.343 22 S CA 0.402 58.592 58.200 -0.016 0.000 1.036 22 S CB 0.637 63.830 63.200 -0.011 0.000 0.866 22 S HN 0.882 nan 8.310 nan 0.000 0.526 23 E N 1.365 121.559 120.200 -0.009 0.000 2.085 23 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 23 E C 2.038 178.634 176.600 -0.006 0.000 0.994 23 E CA 1.472 57.868 56.400 -0.006 0.000 0.801 23 E CB -0.422 29.280 29.700 0.003 0.000 0.743 23 E HN 0.773 nan 8.360 nan 0.000 0.453 24 S N 0.249 115.947 115.700 -0.004 0.000 2.368 24 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 24 S C 1.521 176.118 174.600 -0.004 0.000 1.030 24 S CA 1.690 59.889 58.200 -0.002 0.000 0.999 24 S CB -0.334 62.865 63.200 -0.001 0.000 0.844 24 S HN 0.309 nan 8.310 nan 0.000 0.459 25 D N 0.972 121.367 120.400 -0.008 0.000 2.144 25 D HA -0.027 4.613 4.640 -0.000 0.000 0.200 25 D C 2.084 178.374 176.300 -0.016 0.000 0.978 25 D CA 0.991 54.985 54.000 -0.011 0.000 0.833 25 D CB -0.238 40.552 40.800 -0.017 0.000 0.961 25 D HN 0.478 nan 8.370 nan 0.000 0.470 26 K N 0.659 121.047 120.400 -0.020 0.000 2.032 26 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 26 K C 2.101 178.692 176.600 -0.015 0.000 1.048 26 K CA 1.079 57.350 56.287 -0.025 0.000 0.927 26 K CB 0.016 32.498 32.500 -0.030 0.000 0.712 26 K HN 0.060 nan 8.250 nan 0.000 0.441 27 K N 0.355 120.750 120.400 -0.008 0.000 2.057 27 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 27 K C 2.234 178.836 176.600 0.004 0.000 1.049 27 K CA 1.324 57.610 56.287 -0.001 0.000 0.931 27 K CB -0.154 32.347 32.500 0.001 0.000 0.714 27 K HN 0.145 nan 8.250 nan 0.000 0.440 28 A N 0.815 123.638 122.820 0.005 0.000 1.930 28 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 28 A C 2.184 179.781 177.584 0.022 0.000 1.175 28 A CA 1.907 53.952 52.037 0.013 0.000 0.627 28 A CB -0.813 18.194 19.000 0.012 0.000 0.815 28 A HN 0.250 nan 8.150 nan 0.000 0.443 29 T N -0.394 114.167 114.554 0.012 0.000 2.777 29 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 29 T C 1.871 176.582 174.700 0.019 0.000 1.040 29 T CA 1.391 63.499 62.100 0.014 0.000 1.141 29 T CB -0.394 68.459 68.868 -0.025 0.000 0.868 29 T HN 0.138 nan 8.240 nan 0.000 0.444 30 V N 1.863 121.780 119.914 0.004 0.000 2.332 30 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 30 V C 2.714 178.823 176.094 0.026 0.000 1.055 30 V CA 1.599 63.903 62.300 0.007 0.000 1.038 30 V CB -0.507 31.315 31.823 -0.002 0.000 0.651 30 V HN 0.423 nan 8.190 nan 0.000 0.450 31 E N -0.317 119.899 120.200 0.027 0.000 2.077 31 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 31 E C 2.115 178.743 176.600 0.048 0.000 0.989 31 E CA 1.108 57.526 56.400 0.030 0.000 0.800 31 E CB -0.489 29.225 29.700 0.023 0.000 0.746 31 E HN 0.448 nan 8.360 nan 0.000 0.452 32 L N 0.801 122.068 121.223 0.075 0.000 2.046 32 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 32 L C 2.295 179.276 176.870 0.186 0.000 1.077 32 L CA 1.301 56.209 54.840 0.114 0.000 0.747 32 L CB -0.587 41.582 42.059 0.183 0.000 0.896 32 L HN 0.062 nan 8.230 nan 0.000 0.432 33 L N -0.547 120.803 121.223 0.213 0.000 2.017 33 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 33 L C 2.334 179.262 176.870 0.098 0.000 1.073 33 L CA 1.267 56.230 54.840 0.205 0.000 0.745 33 L CB -0.738 41.361 42.059 0.067 0.000 0.894 33 L HN 0.345 nan 8.230 nan 0.000 0.432 34 N N -0.145 118.589 118.700 0.057 0.000 2.223 34 N HA -0.196 4.543 4.740 -0.000 0.000 0.185 34 N C 1.887 177.417 175.510 0.034 0.000 1.016 34 N CA 0.975 54.046 53.050 0.036 0.000 0.863 34 N CB -0.257 38.246 38.487 0.026 0.000 0.983 34 N HN 0.276 nan 8.380 nan 0.000 0.429 35 R N 0.845 121.363 120.500 0.030 0.000 2.091 35 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 35 R C 1.664 177.976 176.300 0.020 0.000 1.136 35 R CA 1.217 57.326 56.100 0.015 0.000 0.959 35 R CB 0.155 30.451 30.300 -0.007 0.000 0.856 35 R HN 0.204 nan 8.270 nan 0.000 0.437 36 Q N -0.038 119.764 119.800 0.002 0.000 2.079 36 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 36 Q C 2.294 178.330 176.000 0.061 0.000 0.974 36 Q CA 1.218 57.026 55.803 0.007 0.000 0.840 36 Q CB -0.413 28.241 28.738 -0.140 0.000 0.898 36 Q HN 0.225 nan 8.270 nan 0.000 0.430 37 V N 1.565 121.487 119.914 0.013 0.000 2.282 37 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 37 V C 2.380 178.532 176.094 0.096 0.000 1.057 37 V CA 1.677 63.996 62.300 0.031 0.000 1.032 37 V CB -0.616 31.217 31.823 0.016 0.000 0.645 37 V HN 0.257 nan 8.190 nan 0.000 0.447 38 I N 0.371 120.987 120.570 0.075 0.000 2.127 38 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 38 I C 2.795 178.962 176.117 0.083 0.000 1.075 38 I CA 2.259 63.600 61.300 0.067 0.000 1.334 38 I CB -0.470 37.557 38.000 0.045 0.000 1.040 38 I HN 0.515 nan 8.210 nan 0.000 0.405 39 Q N -0.011 119.852 119.800 0.105 0.000 2.230 39 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 39 Q C 2.075 178.118 176.000 0.071 0.000 0.963 39 Q CA 1.346 57.191 55.803 0.070 0.000 0.866 39 Q CB -0.467 28.294 28.738 0.038 0.000 0.931 39 Q HN 0.323 nan 8.270 nan 0.000 0.452 40 F N 1.429 121.346 119.950 -0.054 0.000 2.186 40 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 40 F C 2.036 177.811 175.800 -0.042 0.000 1.090 40 F CA 0.730 58.697 58.000 -0.055 0.000 1.307 40 F CB -0.118 38.874 39.000 -0.013 0.000 1.019 40 F HN 0.012 nan 8.300 nan 0.000 0.489 41 I N -0.370 120.296 120.570 0.160 0.000 2.179 41 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 41 I C 2.241 178.374 176.117 0.025 0.000 1.088 41 I CA 1.647 62.996 61.300 0.081 0.000 1.357 41 I CB -0.416 37.626 38.000 0.070 0.000 1.051 41 I HN 0.030 nan 8.210 nan 0.000 0.409 42 D N 0.922 121.331 120.400 0.015 0.000 2.117 42 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 42 D C 2.028 178.291 176.300 -0.062 0.000 0.987 42 D CA 1.177 55.170 54.000 -0.011 0.000 0.829 42 D CB -0.043 40.758 40.800 0.001 0.000 0.961 42 D HN 0.116 nan 8.370 nan 0.000 0.460 43 L N 0.351 121.501 121.223 -0.122 0.000 2.131 43 L HA -0.113 4.226 4.340 -0.000 0.000 0.210 43 L C 2.381 179.142 176.870 -0.182 0.000 1.092 43 L CA 1.903 56.605 54.840 -0.229 0.000 0.759 43 L CB -0.768 41.011 42.059 -0.466 0.000 0.903 43 L HN 0.144 nan 8.230 nan 0.000 0.435 44 S N -1.147 114.485 115.700 -0.113 0.000 2.383 44 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 44 S C 2.010 176.543 174.600 -0.112 0.000 1.026 44 S CA 1.374 59.526 58.200 -0.079 0.000 0.981 44 S CB -0.841 62.351 63.200 -0.014 0.000 0.818 44 S HN 0.480 nan 8.310 nan 0.000 0.472 45 L N 0.533 121.702 121.223 -0.088 0.000 2.056 45 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 45 L C 2.674 179.434 176.870 -0.182 0.000 1.078 45 L CA 1.254 56.037 54.840 -0.095 0.000 0.749 45 L CB -0.625 41.421 42.059 -0.023 0.000 0.901 45 L HN 0.299 nan 8.230 nan 0.000 0.433 46 I N -0.343 120.113 120.570 -0.191 0.000 2.286 46 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 46 I C 2.516 178.396 176.117 -0.395 0.000 1.115 46 I CA 1.436 62.529 61.300 -0.344 0.000 1.392 46 I CB -0.377 37.480 38.000 -0.238 0.000 1.065 46 I HN 0.262 nan 8.210 nan 0.000 0.418 47 T N 0.437 114.856 114.554 -0.225 0.000 2.708 47 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 47 T C 2.006 176.486 174.700 -0.367 0.000 1.037 47 T CA 1.099 63.096 62.100 -0.171 0.000 1.146 47 T CB -0.084 68.766 68.868 -0.030 0.000 0.865 47 T HN 0.154 nan 8.240 nan 0.000 0.435 48 K N 0.865 120.956 120.400 -0.515 0.000 2.097 48 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 48 K C 2.457 178.380 176.600 -1.128 0.000 1.050 48 K CA 1.119 56.820 56.287 -0.977 0.000 0.938 48 K CB -0.432 31.402 32.500 -1.110 0.000 0.718 48 K HN 0.301 nan 8.250 nan 0.000 0.442 49 Q N 0.849 120.272 119.800 -0.630 0.000 2.077 49 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 49 Q C 1.806 177.708 176.000 -0.164 0.000 0.989 49 Q CA 2.231 57.895 55.803 -0.232 0.000 0.853 49 Q CB -0.335 28.293 28.738 -0.183 0.000 0.907 49 Q HN 0.269 nan 8.270 nan 0.000 0.418 50 A N -0.709 121.921 122.820 -0.317 0.000 1.873 50 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 50 A C 1.995 179.404 177.584 -0.290 0.000 1.186 50 A CA 1.735 53.597 52.037 -0.291 0.000 0.616 50 A CB -1.163 17.760 19.000 -0.128 0.000 0.823 50 A HN 0.745 nan 8.150 nan 0.000 0.442 51 H N -1.710 117.138 119.070 -0.369 0.000 2.357 51 H HA -0.230 4.326 4.556 -0.000 0.000 0.296 51 H C 1.775 177.144 175.328 0.070 0.000 1.108 51 H CA 2.549 58.421 56.048 -0.294 0.000 1.273 51 H CB -0.202 29.212 29.762 -0.580 0.000 1.367 51 H HN 0.622 nan 8.280 nan 0.000 0.498 52 W N 0.340 121.677 121.300 0.062 0.000 2.418 52 W HA 0.048 4.708 4.660 0.000 0.000 0.292 52 W C 1.254 177.819 176.519 0.077 0.000 1.213 52 W CA 0.543 57.932 57.345 0.073 0.000 1.283 52 W CB -0.444 29.080 29.460 0.107 0.000 1.119 52 W HN 0.352 nan 8.180 nan 0.000 0.542 53 N N 0.034 118.885 118.700 0.251 0.000 2.203 53 N HA 0.067 4.807 4.740 -0.000 0.000 0.207 53 N C 0.412 176.060 175.510 0.230 0.000 1.130 53 N CA 0.144 53.352 53.050 0.263 0.000 0.861 53 N CB 0.221 38.881 38.487 0.289 0.000 1.005 53 N HN 0.177 nan 8.380 nan 0.000 0.507 54 M N 0.564 120.201 119.600 0.062 0.000 2.342 54 M HA 0.485 4.965 4.480 -0.000 0.000 0.332 54 M C -0.155 176.295 176.300 0.249 0.000 1.166 54 M CA -0.473 54.926 55.300 0.164 0.000 1.086 54 M CB 1.405 34.044 32.600 0.066 0.000 1.541 54 M HN -0.107 nan 8.290 nan 0.000 0.462 55 R N 0.980 121.606 120.500 0.210 0.000 2.663 55 R HA 0.940 5.280 4.340 -0.000 0.000 0.267 55 R C -0.612 175.739 176.300 0.085 0.000 1.038 55 R CA -0.520 55.589 56.100 0.014 0.000 0.886 55 R CB 1.346 31.566 30.300 -0.133 0.000 1.249 55 R HN 1.203 nan 8.270 nan 0.000 0.463 56 G N 0.409 109.233 108.800 0.039 0.000 2.298 56 G HA2 0.315 4.275 3.960 -0.000 0.000 0.309 56 G HA3 0.315 4.275 3.960 -0.000 0.000 0.309 56 G C -1.011 173.941 174.900 0.085 0.000 1.279 56 G CA -0.500 44.632 45.100 0.054 0.000 1.042 56 G HN 0.971 nan 8.290 nan 0.000 0.480 57 A N -0.163 122.694 122.820 0.063 0.000 2.567 57 A HA 0.467 4.787 4.320 -0.000 0.000 0.240 57 A C 1.319 178.944 177.584 0.067 0.000 1.053 57 A CA 1.849 53.918 52.037 0.053 0.000 0.755 57 A CB -0.295 18.724 19.000 0.032 0.000 0.978 57 A HN 2.562 nan 8.150 nan 0.000 0.507 58 N N 0.225 118.959 118.700 0.056 0.000 2.782 58 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 58 N C 0.065 175.599 175.510 0.041 0.000 1.101 58 N CA 1.474 54.539 53.050 0.024 0.000 0.764 58 N CB -1.987 36.493 38.487 -0.013 0.000 1.122 58 N HN 0.819 nan 8.380 nan 0.000 0.561 59 F N 0.668 120.596 119.950 -0.037 0.000 2.069 59 F HA -0.099 4.427 4.527 -0.001 0.000 0.298 59 F C 2.058 177.833 175.800 -0.043 0.000 1.113 59 F CA 2.051 60.025 58.000 -0.044 0.000 1.214 59 F CB -0.579 38.381 39.000 -0.066 0.000 0.978 59 F HN 0.216 nan 8.300 nan 0.000 0.474 60 I N 0.886 121.324 120.570 -0.219 0.000 2.252 60 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 60 I C 2.386 178.323 176.117 -0.299 0.000 1.102 60 I CA 1.726 62.795 61.300 -0.385 0.000 1.385 60 I CB -1.118 36.855 38.000 -0.044 0.000 1.064 60 I HN 0.219 nan 8.210 nan 0.000 0.414 61 A N -0.502 122.201 122.820 -0.196 0.000 1.930 61 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 61 A C 2.352 179.787 177.584 -0.248 0.000 1.175 61 A CA 1.934 53.856 52.037 -0.191 0.000 0.627 61 A CB -1.128 17.778 19.000 -0.156 0.000 0.815 61 A HN 0.316 nan 8.150 nan 0.000 0.443 62 V N -0.575 119.187 119.914 -0.252 0.000 2.358 62 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 62 V C 2.428 178.340 176.094 -0.303 0.000 1.047 62 V CA 2.383 64.524 62.300 -0.265 0.000 1.035 62 V CB -1.014 30.702 31.823 -0.178 0.000 0.658 62 V HN 0.857 nan 8.190 nan 0.000 0.452 63 H N 0.833 119.596 119.070 -0.512 0.000 2.319 63 H HA -0.216 4.340 4.556 -0.000 0.000 0.297 63 H C 2.278 177.474 175.328 -0.219 0.000 1.097 63 H CA 2.499 58.248 56.048 -0.498 0.000 1.285 63 H CB 0.000 29.123 29.762 -1.065 0.000 1.368 63 H HN 0.530 nan 8.280 nan 0.000 0.495 64 E N -0.224 119.835 120.200 -0.234 0.000 2.072 64 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 64 E C 2.387 178.791 176.600 -0.328 0.000 0.985 64 E CA 0.998 57.264 56.400 -0.222 0.000 0.801 64 E CB -0.139 29.478 29.700 -0.138 0.000 0.750 64 E HN 0.559 nan 8.360 nan 0.000 0.452 65 M N 0.860 120.217 119.600 -0.404 0.000 2.108 65 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 65 M C 1.976 177.699 176.300 -0.961 0.000 1.066 65 M CA 1.493 56.425 55.300 -0.612 0.000 1.107 65 M CB -0.000 32.223 32.600 -0.628 0.000 1.356 65 M HN 0.114 nan 8.290 nan 0.000 0.406 66 L N -0.171 120.588 121.223 -0.773 0.000 2.141 66 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 66 L C 1.877 178.420 176.870 -0.545 0.000 1.094 66 L CA 0.916 55.333 54.840 -0.704 0.000 0.763 66 L CB -0.892 40.920 42.059 -0.411 0.000 0.908 66 L HN 0.285 nan 8.230 nan 0.000 0.437 67 D N 0.207 120.286 120.400 -0.535 0.000 2.144 67 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 67 D C 2.140 178.268 176.300 -0.286 0.000 0.984 67 D CA 1.417 55.139 54.000 -0.464 0.000 0.834 67 D CB -0.236 40.311 40.800 -0.421 0.000 0.955 67 D HN 0.301 nan 8.370 nan 0.000 0.465 68 G N 0.118 108.747 108.800 -0.285 0.000 2.440 68 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 68 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 68 G C 1.360 176.224 174.900 -0.061 0.000 1.154 68 G CA 0.328 45.342 45.100 -0.144 0.000 0.767 68 G HN 0.152 nan 8.290 nan 0.000 0.552 69 F N 1.278 120.974 119.950 -0.422 0.000 2.134 69 F HA 0.009 4.536 4.527 0.000 0.000 0.299 69 F C 2.634 178.324 175.800 -0.184 0.000 1.097 69 F CA 1.043 58.697 58.000 -0.577 0.000 1.264 69 F CB -1.096 37.574 39.000 -0.550 0.000 1.001 69 F HN 0.122 nan 8.300 nan 0.000 0.479 70 R N 0.668 121.178 120.500 0.017 0.000 2.083 70 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 70 R C 2.013 178.327 176.300 0.023 0.000 1.137 70 R CA 2.426 58.515 56.100 -0.019 0.000 0.951 70 R CB -1.301 28.906 30.300 -0.155 0.000 0.851 70 R HN 0.209 nan 8.270 nan 0.000 0.434 71 T N 0.331 114.887 114.554 0.003 0.000 2.720 71 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 71 T C 1.797 176.547 174.700 0.083 0.000 1.037 71 T CA 1.658 63.773 62.100 0.026 0.000 1.144 71 T CB -0.568 68.304 68.868 0.006 0.000 0.864 71 T HN 0.472 nan 8.240 nan 0.000 0.444 72 A N 1.011 123.931 122.820 0.166 0.000 1.930 72 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 72 A C 2.309 180.098 177.584 0.340 0.000 1.175 72 A CA 1.015 53.210 52.037 0.264 0.000 0.627 72 A CB -0.757 18.576 19.000 0.556 0.000 0.815 72 A HN 0.469 nan 8.150 nan 0.000 0.443 73 L N -0.739 120.698 121.223 0.357 0.000 2.046 73 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 73 L C 2.751 179.810 176.870 0.315 0.000 1.077 73 L CA 1.764 56.840 54.840 0.392 0.000 0.747 73 L CB -0.887 41.294 42.059 0.203 0.000 0.896 73 L HN 0.334 nan 8.230 nan 0.000 0.432 74 T N -1.257 113.397 114.554 0.168 0.000 2.788 74 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 74 T C 1.464 176.205 174.700 0.068 0.000 1.044 74 T CA 1.678 63.840 62.100 0.104 0.000 1.139 74 T CB -0.236 68.664 68.868 0.055 0.000 0.867 74 T HN 0.370 nan 8.240 nan 0.000 0.454 75 D N 0.600 121.016 120.400 0.027 0.000 2.097 75 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 75 D C 2.056 178.304 176.300 -0.086 0.000 0.989 75 D CA 1.164 55.122 54.000 -0.069 0.000 0.827 75 D CB -0.101 40.602 40.800 -0.161 0.000 0.966 75 D HN 0.419 nan 8.370 nan 0.000 0.456 76 H N -0.406 118.709 119.070 0.076 0.000 2.353 76 H HA -0.055 4.501 4.556 0.000 0.000 0.300 76 H C 2.296 177.559 175.328 -0.108 0.000 1.090 76 H CA 1.546 57.594 56.048 -0.001 0.000 1.327 76 H CB -0.431 29.372 29.762 0.068 0.000 1.383 76 H HN 0.328 nan 8.280 nan 0.000 0.508 77 L N 0.027 121.291 121.223 0.068 0.000 2.217 77 L HA 0.023 4.363 4.340 -0.000 0.000 0.211 77 L C 1.876 178.736 176.870 -0.017 0.000 1.107 77 L CA 1.906 56.724 54.840 -0.036 0.000 0.783 77 L CB -0.604 41.501 42.059 0.076 0.000 0.919 77 L HN -0.062 nan 8.230 nan 0.000 0.442 78 D N 0.162 120.565 120.400 0.004 0.000 2.117 78 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 78 D C 1.904 178.187 176.300 -0.028 0.000 0.987 78 D CA 1.950 55.945 54.000 -0.009 0.000 0.829 78 D CB 0.009 40.804 40.800 -0.007 0.000 0.961 78 D HN 0.430 nan 8.370 nan 0.000 0.460 79 T N -0.158 114.375 114.554 -0.034 0.000 2.746 79 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 79 T C 2.011 176.669 174.700 -0.069 0.000 1.039 79 T CA 1.174 63.246 62.100 -0.047 0.000 1.142 79 T CB -0.203 68.644 68.868 -0.035 0.000 0.866 79 T HN 0.215 nan 8.240 nan 0.000 0.444 80 M N 0.886 120.439 119.600 -0.078 0.000 2.099 80 M HA -0.025 4.455 4.480 -0.000 0.000 0.262 80 M C 2.911 179.171 176.300 -0.066 0.000 1.067 80 M CA 1.570 56.813 55.300 -0.095 0.000 1.124 80 M CB -0.545 31.998 32.600 -0.094 0.000 1.353 80 M HN 0.311 nan 8.290 nan 0.000 0.410 81 A N 0.542 123.335 122.820 -0.046 0.000 1.883 81 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 81 A C 1.909 179.472 177.584 -0.034 0.000 1.186 81 A CA 2.003 54.023 52.037 -0.028 0.000 0.624 81 A CB -0.801 18.190 19.000 -0.015 0.000 0.822 81 A HN 0.569 nan 8.150 nan 0.000 0.444 82 E N -1.270 118.906 120.200 -0.040 0.000 2.208 82 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 82 E C 2.227 178.794 176.600 -0.055 0.000 0.988 82 E CA 0.923 57.298 56.400 -0.041 0.000 0.828 82 E CB -0.085 29.592 29.700 -0.038 0.000 0.763 82 E HN 0.465 nan 8.360 nan 0.000 0.478 83 R N 1.395 121.850 120.500 -0.074 0.000 2.081 83 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 83 R C 2.002 178.254 176.300 -0.079 0.000 1.131 83 R CA 1.615 57.659 56.100 -0.093 0.000 0.960 83 R CB -0.664 29.550 30.300 -0.143 0.000 0.856 83 R HN 0.140 nan 8.270 nan 0.000 0.436 84 A N -0.318 122.464 122.820 -0.063 0.000 1.908 84 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 84 A C 2.293 179.854 177.584 -0.039 0.000 1.181 84 A CA 1.862 53.873 52.037 -0.044 0.000 0.627 84 A CB -0.695 18.290 19.000 -0.024 0.000 0.818 84 A HN 0.188 nan 8.150 nan 0.000 0.445 85 V N -0.294 119.599 119.914 -0.036 0.000 2.427 85 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 85 V C 2.547 178.616 176.094 -0.043 0.000 1.051 85 V CA 2.103 64.384 62.300 -0.032 0.000 1.048 85 V CB -0.970 30.838 31.823 -0.025 0.000 0.666 85 V HN 0.632 nan 8.190 nan 0.000 0.456 86 Q N -0.223 119.546 119.800 -0.052 0.000 2.181 86 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 86 Q C 1.987 177.944 176.000 -0.072 0.000 0.980 86 Q CA 1.418 57.184 55.803 -0.062 0.000 0.862 86 Q CB -0.207 28.491 28.738 -0.066 0.000 0.905 86 Q HN 0.551 nan 8.270 nan 0.000 0.429 87 L N -1.205 119.978 121.223 -0.066 0.000 2.599 87 L HA 0.139 4.479 4.340 -0.000 0.000 0.230 87 L C 1.083 177.917 176.870 -0.060 0.000 1.141 87 L CA 0.426 55.226 54.840 -0.067 0.000 0.877 87 L CB 0.092 42.115 42.059 -0.059 0.000 1.009 87 L HN 0.443 nan 8.230 nan 0.000 0.447 88 G N -0.547 108.220 108.800 -0.055 0.000 2.176 88 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.232 88 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.232 88 G C 0.498 175.385 174.900 -0.022 0.000 0.986 88 G CA -0.275 44.800 45.100 -0.042 0.000 0.643 88 G HN 0.494 nan 8.290 nan 0.000 0.522 89 G N -1.062 107.725 108.800 -0.022 0.000 2.557 89 G HA2 0.630 4.590 3.960 -0.000 0.000 0.292 89 G HA3 0.630 4.590 3.960 -0.000 0.000 0.292 89 G C -0.187 174.709 174.900 -0.007 0.000 1.237 89 G CA 0.003 45.097 45.100 -0.011 0.000 0.978 89 G HN 0.905 nan 8.290 nan 0.000 0.498 90 V N 0.726 120.640 119.914 -0.001 0.000 2.370 90 V HA 0.561 4.681 4.120 -0.000 0.000 0.279 90 V C 0.750 176.845 176.094 0.002 0.000 1.029 90 V CA -0.733 61.568 62.300 0.001 0.000 0.870 90 V CB 0.886 32.713 31.823 0.006 0.000 0.984 90 V HN 0.989 nan 8.190 nan 0.000 0.451 91 A N 6.497 129.318 122.820 0.001 0.000 2.401 91 A HA 0.709 5.029 4.320 -0.000 0.000 0.259 91 A C -0.440 177.149 177.584 0.009 0.000 1.103 91 A CA -0.242 51.797 52.037 0.003 0.000 0.789 91 A CB 0.110 19.109 19.000 -0.001 0.000 1.035 91 A HN 0.819 nan 8.150 nan 0.000 0.491 92 L N 2.837 124.068 121.223 0.014 0.000 2.294 92 L HA 0.605 4.945 4.340 -0.000 0.000 0.283 92 L C 0.930 177.814 176.870 0.023 0.000 1.015 92 L CA -0.103 54.748 54.840 0.018 0.000 0.831 92 L CB 1.853 43.923 42.059 0.018 0.000 1.217 92 L HN 0.896 nan 8.230 nan 0.000 0.420 93 G N 0.611 109.425 108.800 0.023 0.000 4.596 93 G HA2 0.078 4.038 3.960 -0.000 0.000 0.276 93 G HA3 0.078 4.038 3.960 -0.000 0.000 0.276 93 G C 0.268 175.186 174.900 0.029 0.000 1.013 93 G CA 0.063 45.180 45.100 0.029 0.000 0.778 93 G HN 0.509 nan 8.290 nan 0.000 0.389 94 T N -2.637 111.933 114.554 0.026 0.000 2.882 94 T HA 0.372 4.722 4.350 -0.000 0.000 0.287 94 T C 1.577 176.295 174.700 0.029 0.000 1.014 94 T CA 0.496 62.612 62.100 0.027 0.000 1.049 94 T CB 1.588 70.470 68.868 0.023 0.000 1.001 94 T HN -0.147 nan 8.240 nan 0.000 0.525 95 T N 1.505 116.077 114.554 0.030 0.000 2.699 95 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 95 T C 2.029 176.747 174.700 0.030 0.000 1.036 95 T CA 1.836 63.956 62.100 0.033 0.000 1.147 95 T CB -0.376 68.513 68.868 0.035 0.000 0.862 95 T HN 0.652 nan 8.240 nan 0.000 0.446 96 Q N 0.341 120.157 119.800 0.026 0.000 2.119 96 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 96 Q C 2.508 178.522 176.000 0.023 0.000 0.972 96 Q CA 0.856 56.673 55.803 0.024 0.000 0.847 96 Q CB -0.643 28.108 28.738 0.021 0.000 0.903 96 Q HN 0.355 nan 8.270 nan 0.000 0.433 97 V N 0.451 120.379 119.914 0.023 0.000 2.307 97 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 97 V C 1.941 178.050 176.094 0.025 0.000 1.045 97 V CA 1.234 63.548 62.300 0.023 0.000 1.024 97 V CB -0.510 31.326 31.823 0.023 0.000 0.651 97 V HN 0.334 nan 8.190 nan 0.000 0.449 98 I N 0.949 121.536 120.570 0.028 0.000 2.179 98 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 98 I C 2.369 178.504 176.117 0.029 0.000 1.088 98 I CA 1.927 63.245 61.300 0.031 0.000 1.357 98 I CB -1.828 36.192 38.000 0.034 0.000 1.051 98 I HN 0.411 nan 8.210 nan 0.000 0.409 99 N N 1.229 119.946 118.700 0.030 0.000 2.104 99 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 99 N C 2.001 177.526 175.510 0.026 0.000 1.024 99 N CA 2.060 55.128 53.050 0.030 0.000 0.853 99 N CB -0.078 38.427 38.487 0.031 0.000 1.008 99 N HN 0.434 nan 8.380 nan 0.000 0.424 100 S N -1.430 114.284 115.700 0.023 0.000 2.436 100 S HA 0.072 4.542 4.470 -0.000 0.000 0.228 100 S C 1.436 176.047 174.600 0.018 0.000 1.014 100 S CA 0.554 58.766 58.200 0.020 0.000 0.950 100 S CB 0.028 63.238 63.200 0.018 0.000 0.784 100 S HN 0.145 nan 8.310 nan 0.000 0.504 101 K N 0.917 121.329 120.400 0.020 0.000 2.380 101 K HA 0.254 4.574 4.320 -0.000 0.000 0.198 101 K C 0.624 177.234 176.600 0.018 0.000 1.070 101 K CA 0.171 56.469 56.287 0.018 0.000 1.040 101 K CB 0.044 32.555 32.500 0.019 0.000 0.903 101 K HN 0.416 nan 8.250 nan 0.000 0.549 102 T N 3.771 118.338 114.554 0.021 0.000 2.928 102 T HA 0.084 4.434 4.350 -0.000 0.000 0.305 102 T C -1.566 173.143 174.700 0.015 0.000 1.035 102 T CA -1.031 61.081 62.100 0.019 0.000 1.145 102 T CB 0.832 69.713 68.868 0.023 0.000 0.963 102 T HN 0.003 nan 8.240 nan 0.000 0.545 103 P HA 0.194 nan 4.420 nan 0.000 0.255 103 P C -0.011 177.294 177.300 0.008 0.000 1.248 103 P CA 0.143 63.246 63.100 0.005 0.000 0.807 103 P CB 0.192 31.890 31.700 -0.003 0.000 1.150 104 L N 0.731 121.961 121.223 0.013 0.000 2.305 104 L HA 0.300 4.640 4.340 -0.000 0.000 0.281 104 L C 0.963 177.857 176.870 0.040 0.000 1.085 104 L CA -0.864 53.990 54.840 0.024 0.000 0.813 104 L CB 0.804 42.876 42.059 0.021 0.000 1.157 104 L HN -0.125 nan 8.230 nan 0.000 0.436 105 K N 2.215 122.641 120.400 0.043 0.000 2.489 105 K HA 0.003 4.323 4.320 -0.000 0.000 0.278 105 K C 0.316 176.956 176.600 0.068 0.000 1.000 105 K CA -0.100 56.212 56.287 0.041 0.000 1.012 105 K CB 0.709 33.224 32.500 0.025 0.000 0.903 105 K HN 0.588 nan 8.250 nan 0.000 0.485 106 S N 3.469 119.205 115.700 0.059 0.000 2.593 106 S HA -0.138 4.332 4.470 -0.000 0.000 0.300 106 S C -0.654 174.011 174.600 0.108 0.000 1.267 106 S CA -0.179 58.072 58.200 0.085 0.000 1.065 106 S CB -0.033 63.201 63.200 0.057 0.000 0.807 106 S HN 0.453 nan 8.310 nan 0.000 0.499 107 Y N 7.078 127.397 120.300 0.032 0.000 2.359 107 Y HA 0.371 4.921 4.550 0.000 0.000 0.330 107 Y C -1.678 174.240 175.900 0.031 0.000 1.143 107 Y CA -1.857 56.266 58.100 0.037 0.000 1.318 107 Y CB 0.594 39.089 38.460 0.058 0.000 1.234 107 Y HN 0.532 nan 8.280 nan 0.000 0.522 108 P HA 0.052 nan 4.420 nan 0.000 0.271 108 P C -0.111 177.168 177.300 -0.035 0.000 1.216 108 P CA 0.233 63.211 63.100 -0.204 0.000 0.771 108 P CB 1.126 32.625 31.700 -0.336 0.000 0.864 109 L N 1.615 122.851 121.223 0.023 0.000 2.585 109 L HA 0.066 4.406 4.340 -0.000 0.000 0.226 109 L C 1.010 177.885 176.870 0.008 0.000 1.113 109 L CA 0.522 55.410 54.840 0.080 0.000 0.876 109 L CB -0.303 41.811 42.059 0.092 0.000 1.072 109 L HN 0.383 nan 8.230 nan 0.000 0.468 110 D N 0.506 120.869 120.400 -0.061 0.000 2.538 110 D HA 0.140 4.780 4.640 -0.000 0.000 0.231 110 D C 0.299 176.501 176.300 -0.164 0.000 1.229 110 D CA -0.235 53.721 54.000 -0.073 0.000 0.828 110 D CB -0.190 40.598 40.800 -0.019 0.000 1.035 110 D HN 0.332 nan 8.370 nan 0.000 0.495 111 I N -3.286 117.102 120.570 -0.304 0.000 2.648 111 I HA 0.603 4.773 4.170 -0.000 0.000 0.304 111 I C -0.106 175.713 176.117 -0.497 0.000 1.009 111 I CA -0.910 60.175 61.300 -0.358 0.000 1.114 111 I CB 1.929 39.664 38.000 -0.441 0.000 1.293 111 I HN -0.270 nan 8.210 nan 0.000 0.449 112 H N 0.423 119.528 119.070 0.059 0.000 2.998 112 H HA 0.203 4.759 4.556 -0.000 0.000 0.223 112 H C 0.362 175.846 175.328 0.259 0.000 0.906 112 H CA -0.259 55.934 56.048 0.242 0.000 1.014 112 H CB 0.286 30.128 29.762 0.134 0.000 1.389 112 H HN 0.610 nan 8.280 nan 0.000 0.467 113 N N 1.901 120.739 118.700 0.230 0.000 2.412 113 N HA -0.089 4.651 4.740 -0.000 0.000 0.258 113 N C 1.423 177.078 175.510 0.243 0.000 1.236 113 N CA 0.270 53.429 53.050 0.181 0.000 0.882 113 N CB 1.080 39.622 38.487 0.091 0.000 1.066 113 N HN 0.039 nan 8.380 nan 0.000 0.465 114 V N 3.492 123.538 119.914 0.220 0.000 2.278 114 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 114 V C 2.323 178.511 176.094 0.157 0.000 1.062 114 V CA 1.704 64.127 62.300 0.206 0.000 1.038 114 V CB -0.435 31.478 31.823 0.150 0.000 0.646 114 V HN 0.674 nan 8.190 nan 0.000 0.447 115 Q N -0.585 119.277 119.800 0.103 0.000 2.124 115 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 115 Q C 2.070 178.104 176.000 0.057 0.000 0.977 115 Q CA 1.647 57.490 55.803 0.067 0.000 0.850 115 Q CB -0.571 28.193 28.738 0.043 0.000 0.901 115 Q HN 0.656 nan 8.270 nan 0.000 0.429 116 D N -0.282 120.142 120.400 0.039 0.000 2.097 116 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 116 D C 1.889 178.164 176.300 -0.043 0.000 0.989 116 D CA 1.147 55.124 54.000 -0.039 0.000 0.827 116 D CB -0.311 40.421 40.800 -0.114 0.000 0.966 116 D HN 0.437 nan 8.370 nan 0.000 0.456 117 H N 0.030 119.143 119.070 0.072 0.000 2.353 117 H HA 0.034 4.591 4.556 0.000 0.000 0.300 117 H C 2.249 177.653 175.328 0.126 0.000 1.090 117 H CA 0.718 56.850 56.048 0.141 0.000 1.327 117 H CB -0.094 29.767 29.762 0.166 0.000 1.383 117 H HN 0.038 nan 8.280 nan 0.000 0.508 118 L N 0.385 121.723 121.223 0.192 0.000 2.079 118 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 118 L C 2.161 179.087 176.870 0.094 0.000 1.081 118 L CA 1.460 56.366 54.840 0.110 0.000 0.752 118 L CB -0.248 41.849 42.059 0.063 0.000 0.896 118 L HN 0.265 nan 8.230 nan 0.000 0.433 119 K N -0.613 119.832 120.400 0.074 0.000 2.057 119 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 119 K C 2.098 178.738 176.600 0.066 0.000 1.050 119 K CA 0.918 57.236 56.287 0.052 0.000 0.935 119 K CB -0.018 32.494 32.500 0.020 0.000 0.715 119 K HN 0.171 nan 8.250 nan 0.000 0.439 120 E N 1.084 121.322 120.200 0.064 0.000 2.106 120 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 120 E C 2.114 178.871 176.600 0.261 0.000 0.984 120 E CA 0.964 57.410 56.400 0.076 0.000 0.806 120 E CB -0.200 29.423 29.700 -0.127 0.000 0.750 120 E HN 0.282 nan 8.360 nan 0.000 0.458 121 L N 0.530 121.941 121.223 0.314 0.000 2.017 121 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 121 L C 2.557 179.574 176.870 0.245 0.000 1.073 121 L CA 1.241 56.266 54.840 0.308 0.000 0.745 121 L CB -0.573 41.587 42.059 0.168 0.000 0.894 121 L HN 0.056 nan 8.230 nan 0.000 0.432 122 A N -0.052 122.851 122.820 0.137 0.000 1.908 122 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 122 A C 1.921 179.592 177.584 0.144 0.000 1.181 122 A CA 2.150 54.257 52.037 0.117 0.000 0.627 122 A CB -0.601 18.446 19.000 0.080 0.000 0.818 122 A HN 0.379 nan 8.150 nan 0.000 0.445 123 D N -0.589 119.885 120.400 0.124 0.000 2.117 123 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 123 D C 2.215 178.581 176.300 0.110 0.000 0.987 123 D CA 1.370 55.428 54.000 0.096 0.000 0.829 123 D CB -0.294 40.548 40.800 0.069 0.000 0.961 123 D HN 0.486 nan 8.370 nan 0.000 0.460 124 R N -0.861 119.735 120.500 0.160 0.000 2.093 124 R HA -0.026 4.314 4.340 -0.000 0.000 0.224 124 R C 2.291 178.632 176.300 0.068 0.000 1.101 124 R CA 0.449 56.619 56.100 0.116 0.000 0.979 124 R CB -0.291 30.099 30.300 0.149 0.000 0.877 124 R HN 0.214 nan 8.270 nan 0.000 0.441 125 Y N 0.779 121.076 120.300 -0.005 0.000 2.207 125 Y HA -0.215 4.335 4.550 -0.000 0.000 0.287 125 Y C 2.431 178.296 175.900 -0.057 0.000 1.156 125 Y CA 1.422 59.493 58.100 -0.050 0.000 1.182 125 Y CB -0.360 38.088 38.460 -0.019 0.000 0.979 125 Y HN 0.129 nan 8.280 nan 0.000 0.521 126 A N -0.880 122.012 122.820 0.121 0.000 1.930 126 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 126 A C 2.407 179.992 177.584 0.003 0.000 1.175 126 A CA 1.597 53.667 52.037 0.054 0.000 0.627 126 A CB -1.111 17.925 19.000 0.059 0.000 0.815 126 A HN 0.227 nan 8.150 nan 0.000 0.443 127 V N -0.247 119.665 119.914 -0.003 0.000 2.287 127 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 127 V C 2.587 178.642 176.094 -0.065 0.000 1.053 127 V CA 2.164 64.448 62.300 -0.027 0.000 1.027 127 V CB -0.830 30.982 31.823 -0.019 0.000 0.646 127 V HN 0.379 nan 8.190 nan 0.000 0.447 128 V N 0.164 120.007 119.914 -0.119 0.000 2.307 128 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 128 V C 2.706 178.711 176.094 -0.147 0.000 1.045 128 V CA 1.978 64.167 62.300 -0.185 0.000 1.024 128 V CB -1.204 30.376 31.823 -0.405 0.000 0.651 128 V HN 0.555 nan 8.190 nan 0.000 0.449 129 A N 0.632 123.371 122.820 -0.135 0.000 1.883 129 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 129 A C 2.062 179.603 177.584 -0.070 0.000 1.186 129 A CA 2.242 54.221 52.037 -0.097 0.000 0.624 129 A CB -0.732 18.235 19.000 -0.055 0.000 0.822 129 A HN 0.594 nan 8.150 nan 0.000 0.444 130 N N 0.340 119.007 118.700 -0.054 0.000 2.188 130 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 130 N C 1.153 176.626 175.510 -0.062 0.000 1.018 130 N CA 1.444 54.465 53.050 -0.048 0.000 0.858 130 N CB -0.467 38.002 38.487 -0.031 0.000 0.989 130 N HN 0.446 nan 8.380 nan 0.000 0.426 131 D N 0.373 120.732 120.400 -0.069 0.000 2.084 131 D HA -0.089 4.551 4.640 -0.000 0.000 0.194 131 D C 1.957 178.177 176.300 -0.134 0.000 0.990 131 D CA 0.562 54.510 54.000 -0.085 0.000 0.826 131 D CB -0.439 40.318 40.800 -0.071 0.000 0.971 131 D HN -0.026 nan 8.370 nan 0.000 0.453 132 V N 0.582 120.422 119.914 -0.123 0.000 2.667 132 V HA -0.143 3.977 4.120 -0.000 0.000 0.252 132 V C 2.369 178.351 176.094 -0.186 0.000 1.065 132 V CA 1.414 63.589 62.300 -0.208 0.000 1.083 132 V CB -0.190 31.610 31.823 -0.039 0.000 0.692 132 V HN 0.079 nan 8.190 nan 0.000 0.468 133 R N -0.201 120.234 120.500 -0.108 0.000 2.081 133 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 133 R C 2.380 178.635 176.300 -0.075 0.000 1.131 133 R CA 1.881 57.934 56.100 -0.078 0.000 0.960 133 R CB -0.161 30.102 30.300 -0.062 0.000 0.856 133 R HN 0.471 nan 8.270 nan 0.000 0.436 134 K N -0.408 119.940 120.400 -0.088 0.000 2.148 134 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 134 K C 1.954 178.499 176.600 -0.092 0.000 1.050 134 K CA 1.140 57.382 56.287 -0.074 0.000 0.942 134 K CB -0.027 32.433 32.500 -0.068 0.000 0.724 134 K HN 0.184 nan 8.250 nan 0.000 0.446 135 A N 1.391 124.097 122.820 -0.190 0.000 2.019 135 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 135 A C 2.010 179.578 177.584 -0.026 0.000 1.164 135 A CA 1.105 52.979 52.037 -0.273 0.000 0.644 135 A CB -0.595 17.912 19.000 -0.821 0.000 0.805 135 A HN 0.178 nan 8.150 nan 0.000 0.449 136 I N -0.190 120.398 120.570 0.030 0.000 2.118 136 I HA -0.290 3.880 4.170 -0.000 0.000 0.241 136 I C 2.652 178.836 176.117 0.112 0.000 1.070 136 I CA 1.536 62.936 61.300 0.168 0.000 1.327 136 I CB -0.681 37.368 38.000 0.082 0.000 1.034 136 I HN 0.387 nan 8.210 nan 0.000 0.405 137 G N -0.149 108.679 108.800 0.047 0.000 2.484 137 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 137 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 137 G C 1.481 176.402 174.900 0.036 0.000 1.130 137 G CA 0.300 45.418 45.100 0.030 0.000 0.784 137 G HN 0.444 nan 8.290 nan 0.000 0.543 138 E N 0.361 120.586 120.200 0.043 0.000 2.216 138 E HA 0.158 4.508 4.350 -0.000 0.000 0.192 138 E C 1.425 178.072 176.600 0.078 0.000 0.988 138 E CA 0.245 56.672 56.400 0.045 0.000 0.834 138 E CB 0.098 29.813 29.700 0.025 0.000 0.772 138 E HN 0.332 nan 8.360 nan 0.000 0.479 139 A N 2.129 125.029 122.820 0.134 0.000 2.437 139 A HA 0.059 4.379 4.320 -0.000 0.000 0.303 139 A C 1.009 178.619 177.584 0.044 0.000 1.324 139 A CA -0.329 51.780 52.037 0.120 0.000 0.983 139 A CB -0.069 19.038 19.000 0.178 0.000 1.142 139 A HN 0.176 nan 8.150 nan 0.000 0.541 140 K N 1.900 122.314 120.400 0.022 0.000 2.211 140 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 140 K C 0.141 176.731 176.600 -0.017 0.000 1.050 140 K CA 0.967 57.256 56.287 0.002 0.000 0.945 140 K CB -0.227 32.273 32.500 0.001 0.000 0.732 140 K HN 0.573 nan 8.250 nan 0.000 0.451 141 D N 1.694 122.075 120.400 -0.031 0.000 2.382 141 D HA -0.010 4.630 4.640 -0.000 0.000 0.259 141 D C 0.189 176.447 176.300 -0.070 0.000 1.224 141 D CA -0.013 53.955 54.000 -0.055 0.000 0.894 141 D CB 1.106 41.861 40.800 -0.075 0.000 1.127 141 D HN 0.113 nan 8.370 nan 0.000 0.487 142 E N 2.162 122.327 120.200 -0.058 0.000 2.110 142 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 142 E C 1.168 177.718 176.600 -0.083 0.000 0.988 142 E CA 1.067 57.433 56.400 -0.057 0.000 0.804 142 E CB 0.090 29.765 29.700 -0.042 0.000 0.745 142 E HN 0.538 nan 8.360 nan 0.000 0.458 143 D N -0.156 120.188 120.400 -0.094 0.000 2.123 143 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 143 D C 1.870 178.061 176.300 -0.182 0.000 0.992 143 D CA 1.534 55.465 54.000 -0.114 0.000 0.833 143 D CB -0.493 40.245 40.800 -0.104 0.000 0.954 143 D HN 0.145 nan 8.370 nan 0.000 0.455 144 T N 0.493 114.905 114.554 -0.236 0.000 2.777 144 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 144 T C 2.011 176.396 174.700 -0.525 0.000 1.040 144 T CA 1.369 63.202 62.100 -0.445 0.000 1.141 144 T CB -0.298 68.312 68.868 -0.429 0.000 0.868 144 T HN 0.191 nan 8.240 nan 0.000 0.444 145 A N 1.538 124.216 122.820 -0.237 0.000 1.940 145 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 145 A C 2.069 179.620 177.584 -0.055 0.000 1.176 145 A CA 2.199 54.196 52.037 -0.068 0.000 0.631 145 A CB -0.834 18.163 19.000 -0.006 0.000 0.814 145 A HN 0.540 nan 8.150 nan 0.000 0.446 146 D N -0.417 119.928 120.400 -0.093 0.000 2.117 146 D HA -0.096 4.543 4.640 -0.000 0.000 0.198 146 D C 1.731 177.993 176.300 -0.064 0.000 0.982 146 D CA 1.257 55.221 54.000 -0.060 0.000 0.828 146 D CB -0.200 40.564 40.800 -0.060 0.000 0.967 146 D HN 0.482 nan 8.370 nan 0.000 0.464 147 I N -0.215 120.268 120.570 -0.145 0.000 2.163 147 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 147 I C 1.726 177.822 176.117 -0.035 0.000 1.085 147 I CA 0.719 61.940 61.300 -0.133 0.000 1.347 147 I CB -0.293 37.549 38.000 -0.264 0.000 1.044 147 I HN 0.063 nan 8.210 nan 0.000 0.408 148 F N 0.839 120.737 119.950 -0.088 0.000 2.234 148 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 148 F C 2.719 178.458 175.800 -0.103 0.000 1.087 148 F CA 1.207 59.142 58.000 -0.109 0.000 1.340 148 F CB -1.671 37.279 39.000 -0.083 0.000 1.031 148 F HN 0.039 nan 8.300 nan 0.000 0.500 149 T N -0.109 114.506 114.554 0.102 0.000 2.777 149 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 149 T C 2.347 177.034 174.700 -0.023 0.000 1.040 149 T CA 1.311 63.425 62.100 0.025 0.000 1.141 149 T CB -0.595 68.280 68.868 0.011 0.000 0.868 149 T HN 0.243 nan 8.240 nan 0.000 0.444 150 A N 1.466 124.280 122.820 -0.010 0.000 1.902 150 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 150 A C 2.624 180.102 177.584 -0.177 0.000 1.181 150 A CA 1.815 53.852 52.037 -0.000 0.000 0.623 150 A CB -1.063 18.002 19.000 0.109 0.000 0.818 150 A HN 0.500 nan 8.150 nan 0.000 0.443 151 A N -0.863 121.766 122.820 -0.319 0.000 1.898 151 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 151 A C 2.491 179.882 177.584 -0.322 0.000 1.181 151 A CA 2.137 53.769 52.037 -0.674 0.000 0.620 151 A CB -0.962 17.834 19.000 -0.339 0.000 0.819 151 A HN 0.574 nan 8.150 nan 0.000 0.442 152 S N -0.716 114.893 115.700 -0.151 0.000 2.382 152 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 152 S C 2.184 176.676 174.600 -0.181 0.000 1.027 152 S CA 1.410 59.536 58.200 -0.122 0.000 0.991 152 S CB -0.349 62.808 63.200 -0.070 0.000 0.823 152 S HN 0.599 nan 8.310 nan 0.000 0.469 153 R N 0.545 120.938 120.500 -0.178 0.000 2.091 153 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 153 R C 2.006 178.120 176.300 -0.310 0.000 1.136 153 R CA 1.733 57.722 56.100 -0.186 0.000 0.959 153 R CB -0.426 29.800 30.300 -0.123 0.000 0.856 153 R HN 0.418 nan 8.270 nan 0.000 0.437 154 D N 0.352 120.502 120.400 -0.417 0.000 2.097 154 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 154 D C 1.926 177.548 176.300 -1.129 0.000 0.989 154 D CA 0.810 54.309 54.000 -0.834 0.000 0.827 154 D CB -0.074 40.336 40.800 -0.651 0.000 0.966 154 D HN 0.035 nan 8.370 nan 0.000 0.456 155 L N 1.072 121.924 121.223 -0.618 0.000 2.042 155 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 155 L C 1.703 178.426 176.870 -0.244 0.000 1.076 155 L CA 1.633 56.245 54.840 -0.381 0.000 0.749 155 L CB -0.847 41.067 42.059 -0.242 0.000 0.893 155 L HN 0.016 nan 8.230 nan 0.000 0.432 156 D N -0.561 119.706 120.400 -0.223 0.000 2.144 156 D HA -0.177 4.463 4.640 -0.000 0.000 0.200 156 D C 2.170 178.424 176.300 -0.077 0.000 0.978 156 D CA 0.881 54.812 54.000 -0.114 0.000 0.833 156 D CB 0.077 40.812 40.800 -0.109 0.000 0.961 156 D HN 0.250 nan 8.370 nan 0.000 0.470 157 K N -0.201 120.072 120.400 -0.211 0.000 2.057 157 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 157 K C 1.828 178.325 176.600 -0.170 0.000 1.050 157 K CA 0.839 57.041 56.287 -0.141 0.000 0.935 157 K CB -0.084 32.234 32.500 -0.302 0.000 0.715 157 K HN -0.037 nan 8.250 nan 0.000 0.439 158 F N 1.348 121.046 119.950 -0.421 0.000 2.134 158 F HA -0.142 4.385 4.527 0.000 0.000 0.299 158 F C 2.180 177.771 175.800 -0.349 0.000 1.097 158 F CA 0.470 58.037 58.000 -0.721 0.000 1.264 158 F CB -1.195 37.144 39.000 -1.102 0.000 1.001 158 F HN 0.081 nan 8.300 nan 0.000 0.479 159 L N -0.374 120.883 121.223 0.057 0.000 2.042 159 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 159 L C 2.281 179.256 176.870 0.175 0.000 1.076 159 L CA 1.770 56.670 54.840 0.100 0.000 0.749 159 L CB -1.199 40.932 42.059 0.121 0.000 0.893 159 L HN 0.313 nan 8.230 nan 0.000 0.432 160 W N -0.379 120.939 121.300 0.031 0.000 2.358 160 W HA -0.248 4.413 4.660 0.000 0.000 0.303 160 W C 2.153 178.829 176.519 0.261 0.000 1.208 160 W CA 1.505 58.910 57.345 0.100 0.000 1.274 160 W CB -0.698 28.796 29.460 0.056 0.000 1.138 160 W HN 0.162 nan 8.180 nan 0.000 0.515 161 F N 0.709 120.504 119.950 -0.257 0.000 2.134 161 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 161 F C 2.340 178.042 175.800 -0.163 0.000 1.097 161 F CA 1.339 59.118 58.000 -0.368 0.000 1.264 161 F CB -1.404 37.587 39.000 -0.014 0.000 1.001 161 F HN -0.090 nan 8.300 nan 0.000 0.479 162 I N -0.191 120.470 120.570 0.151 0.000 2.142 162 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 162 I C 2.263 178.395 176.117 0.026 0.000 1.078 162 I CA 1.393 62.725 61.300 0.053 0.000 1.343 162 I CB -0.512 37.473 38.000 -0.024 0.000 1.046 162 I HN 0.103 nan 8.210 nan 0.000 0.405 163 E N 0.399 120.633 120.200 0.056 0.000 2.153 163 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 163 E C 2.193 178.820 176.600 0.045 0.000 0.988 163 E CA 1.442 57.884 56.400 0.070 0.000 0.811 163 E CB -0.069 29.706 29.700 0.125 0.000 0.746 163 E HN 0.371 nan 8.360 nan 0.000 0.466 164 S N 0.822 116.518 115.700 -0.006 0.000 2.515 164 S HA 0.003 4.473 4.470 -0.000 0.000 0.231 164 S C 1.302 175.861 174.600 -0.067 0.000 0.987 164 S CA 0.272 58.446 58.200 -0.044 0.000 0.936 164 S CB 0.009 63.096 63.200 -0.190 0.000 0.766 164 S HN 0.259 nan 8.310 nan 0.000 0.528 165 N N 0.910 119.568 118.700 -0.070 0.000 2.353 165 N HA 0.196 4.936 4.740 -0.000 0.000 0.185 165 N C 0.018 175.515 175.510 -0.022 0.000 1.098 165 N CA 0.205 53.217 53.050 -0.064 0.000 0.872 165 N CB 0.294 38.730 38.487 -0.085 0.000 0.970 165 N HN 0.400 nan 8.380 nan 0.000 0.467 166 I N 1.859 122.428 120.570 -0.000 0.000 2.441 166 I HA 0.017 4.187 4.170 -0.000 0.000 0.287 166 I C 0.943 177.069 176.117 0.015 0.000 1.049 166 I CA -0.116 61.194 61.300 0.016 0.000 1.381 166 I CB 0.816 38.833 38.000 0.028 0.000 1.409 166 I HN -0.088 nan 8.210 nan 0.000 0.523 167 E N 0.000 120.209 120.200 0.015 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.409 56.400 0.015 0.000 0.976 167 E CB 0.000 29.708 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440