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_B 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 0.015 0.000 1.280 13 N CA 0.000 53.059 53.050 0.014 0.000 0.885 13 N CB 0.000 38.494 38.487 0.011 0.000 1.341 14 L N 1.378 122.611 121.223 0.016 0.000 2.395 14 L HA 0.484 4.825 4.340 0.001 0.000 0.269 14 L C 0.657 177.544 176.870 0.028 0.000 1.133 14 L CA -0.775 54.073 54.840 0.013 0.000 0.812 14 L CB 0.973 43.035 42.059 0.005 0.000 1.125 14 L HN -0.027 nan 8.230 nan 0.000 0.452 15 L N 1.819 123.055 121.223 0.021 0.000 2.395 15 L HA 0.192 4.532 4.340 0.001 0.000 0.269 15 L C -0.261 176.637 176.870 0.047 0.000 1.133 15 L CA -0.422 54.444 54.840 0.042 0.000 0.812 15 L CB 0.429 42.502 42.059 0.024 0.000 1.125 15 L HN 0.425 nan 8.230 nan 0.000 0.452 16 Y N 2.174 122.471 120.300 -0.005 0.000 2.620 16 Y HA 0.167 4.716 4.550 -0.000 0.000 0.330 16 Y C 0.290 176.185 175.900 -0.007 0.000 1.186 16 Y CA 0.480 58.577 58.100 -0.006 0.000 1.467 16 Y CB 0.751 39.208 38.460 -0.005 0.000 1.262 16 Y HN 0.552 nan 8.280 nan 0.000 0.550 17 T N 5.726 119.666 114.554 -1.024 0.000 2.894 17 T HA 0.350 4.700 4.350 0.001 0.000 0.309 17 T C 0.460 174.588 174.700 -0.954 0.000 1.208 17 T CA -0.837 60.745 62.100 -0.862 0.000 1.016 17 T CB 1.241 69.899 68.868 -0.350 0.000 1.192 17 T HN 0.803 nan 8.240 nan 0.000 0.491 18 R N 1.529 121.695 120.500 -0.556 0.000 2.285 18 R HA 0.074 4.414 4.340 0.001 0.000 0.213 18 R C 0.938 177.141 176.300 -0.162 0.000 1.068 18 R CA 0.100 56.055 56.100 -0.242 0.000 1.004 18 R CB -0.082 30.176 30.300 -0.070 0.000 0.873 18 R HN 0.443 nan 8.270 nan 0.000 0.467 19 N N 2.365 120.957 118.700 -0.180 0.000 2.440 19 N HA -0.099 4.641 4.740 0.001 0.000 0.265 19 N C -0.235 175.210 175.510 -0.107 0.000 1.239 19 N CA 0.419 53.397 53.050 -0.120 0.000 0.909 19 N CB 0.860 39.278 38.487 -0.116 0.000 1.066 19 N HN 0.153 nan 8.380 nan 0.000 0.474 20 D N 2.621 122.979 120.400 -0.069 0.000 2.388 20 D HA 0.012 4.653 4.640 0.001 0.000 0.221 20 D C 0.134 176.410 176.300 -0.040 0.000 1.133 20 D CA -0.332 53.639 54.000 -0.048 0.000 0.831 20 D CB -0.323 40.459 40.800 -0.029 0.000 0.962 20 D HN 0.094 nan 8.370 nan 0.000 0.502 21 V N 1.901 121.786 119.914 -0.048 0.000 2.720 21 V HA 0.002 4.122 4.120 0.001 0.000 0.307 21 V C 1.303 177.377 176.094 -0.032 0.000 1.071 21 V CA 0.078 62.354 62.300 -0.040 0.000 1.199 21 V CB 0.439 32.234 31.823 -0.047 0.000 0.900 21 V HN 0.492 nan 8.190 nan 0.000 0.494 22 S N 3.210 118.896 115.700 -0.022 0.000 2.576 22 S HA 0.028 4.499 4.470 0.001 0.000 0.272 22 S C 1.159 175.751 174.600 -0.014 0.000 1.352 22 S CA 0.404 58.595 58.200 -0.014 0.000 1.021 22 S CB 0.637 63.832 63.200 -0.009 0.000 0.887 22 S HN 0.881 nan 8.310 nan 0.000 0.542 23 E N 1.142 121.338 120.200 -0.007 0.000 2.085 23 E HA -0.193 4.157 4.350 0.001 0.000 0.194 23 E C 2.035 178.633 176.600 -0.004 0.000 0.994 23 E CA 1.449 57.846 56.400 -0.004 0.000 0.801 23 E CB -0.445 29.258 29.700 0.005 0.000 0.743 23 E HN 0.749 nan 8.360 nan 0.000 0.453 24 S N 0.199 115.897 115.700 -0.003 0.000 2.356 24 S HA -0.175 4.295 4.470 0.001 0.000 0.223 24 S C 1.527 176.125 174.600 -0.004 0.000 1.032 24 S CA 1.698 59.897 58.200 -0.001 0.000 1.005 24 S CB -0.366 62.834 63.200 -0.000 0.000 0.867 24 S HN 0.324 nan 8.310 nan 0.000 0.449 25 D N 0.957 121.352 120.400 -0.007 0.000 2.117 25 D HA -0.024 4.616 4.640 0.001 0.000 0.198 25 D C 2.099 178.390 176.300 -0.014 0.000 0.982 25 D CA 0.988 54.982 54.000 -0.010 0.000 0.828 25 D CB -0.244 40.547 40.800 -0.015 0.000 0.967 25 D HN 0.471 nan 8.370 nan 0.000 0.464 26 K N 0.702 121.091 120.400 -0.019 0.000 2.009 26 K HA -0.139 4.182 4.320 0.001 0.000 0.210 26 K C 2.101 178.693 176.600 -0.014 0.000 1.049 26 K CA 1.158 57.431 56.287 -0.023 0.000 0.929 26 K CB -0.014 32.469 32.500 -0.028 0.000 0.714 26 K HN 0.067 nan 8.250 nan 0.000 0.440 27 K N 0.370 120.766 120.400 -0.007 0.000 2.032 27 K HA -0.138 4.183 4.320 0.001 0.000 0.209 27 K C 2.265 178.868 176.600 0.005 0.000 1.048 27 K CA 1.355 57.641 56.287 -0.001 0.000 0.927 27 K CB -0.203 32.298 32.500 0.002 0.000 0.712 27 K HN 0.159 nan 8.250 nan 0.000 0.441 28 A N 0.917 123.740 122.820 0.006 0.000 1.902 28 A HA -0.156 4.164 4.320 0.001 0.000 0.217 28 A C 2.216 179.814 177.584 0.023 0.000 1.181 28 A CA 2.069 54.114 52.037 0.014 0.000 0.623 28 A CB -0.893 18.114 19.000 0.012 0.000 0.818 28 A HN 0.273 nan 8.150 nan 0.000 0.443 29 T N -0.539 114.024 114.554 0.014 0.000 2.857 29 T HA -0.069 4.281 4.350 0.001 0.000 0.266 29 T C 1.863 176.577 174.700 0.023 0.000 1.048 29 T CA 1.322 63.433 62.100 0.018 0.000 1.139 29 T CB -0.361 68.495 68.868 -0.021 0.000 0.874 29 T HN 0.137 nan 8.240 nan 0.000 0.455 30 V N 1.789 121.707 119.914 0.007 0.000 2.332 30 V HA -0.159 3.961 4.120 0.001 0.000 0.248 30 V C 2.741 178.850 176.094 0.025 0.000 1.055 30 V CA 1.633 63.937 62.300 0.007 0.000 1.038 30 V CB -0.492 31.330 31.823 -0.002 0.000 0.651 30 V HN 0.465 nan 8.190 nan 0.000 0.450 31 E N -0.006 120.210 120.200 0.027 0.000 2.077 31 E HA -0.225 4.125 4.350 0.001 0.000 0.193 31 E C 2.189 178.815 176.600 0.044 0.000 0.989 31 E CA 1.387 57.804 56.400 0.029 0.000 0.800 31 E CB -0.202 29.510 29.700 0.021 0.000 0.746 31 E HN 0.441 nan 8.360 nan 0.000 0.452 32 L N 0.914 122.180 121.223 0.071 0.000 2.046 32 L HA -0.135 4.205 4.340 0.001 0.000 0.208 32 L C 2.462 179.439 176.870 0.178 0.000 1.077 32 L CA 1.351 56.256 54.840 0.109 0.000 0.747 32 L CB -0.659 41.509 42.059 0.182 0.000 0.896 32 L HN 0.140 nan 8.230 nan 0.000 0.432 33 L N -0.608 120.745 121.223 0.217 0.000 2.017 33 L HA -0.224 4.116 4.340 0.001 0.000 0.208 33 L C 2.345 179.270 176.870 0.091 0.000 1.073 33 L CA 1.259 56.222 54.840 0.205 0.000 0.745 33 L CB -0.759 41.341 42.059 0.068 0.000 0.894 33 L HN 0.342 nan 8.230 nan 0.000 0.432 34 N N -0.037 118.694 118.700 0.052 0.000 2.166 34 N HA -0.158 4.582 4.740 0.001 0.000 0.186 34 N C 1.919 177.446 175.510 0.028 0.000 1.019 34 N CA 1.056 54.125 53.050 0.031 0.000 0.856 34 N CB -0.173 38.328 38.487 0.023 0.000 0.993 34 N HN 0.277 nan 8.380 nan 0.000 0.426 35 R N 0.594 121.108 120.500 0.024 0.000 2.091 35 R HA -0.076 4.264 4.340 0.001 0.000 0.238 35 R C 1.908 178.217 176.300 0.014 0.000 1.136 35 R CA 1.029 57.135 56.100 0.010 0.000 0.959 35 R CB -0.011 30.283 30.300 -0.010 0.000 0.856 35 R HN 0.320 nan 8.270 nan 0.000 0.437 36 Q N 0.047 119.844 119.800 -0.006 0.000 2.046 36 Q HA -0.078 4.262 4.340 0.001 0.000 0.200 36 Q C 2.339 178.361 176.000 0.036 0.000 0.975 36 Q CA 1.053 56.850 55.803 -0.010 0.000 0.836 36 Q CB -0.481 28.172 28.738 -0.142 0.000 0.896 36 Q HN 0.172 nan 8.270 nan 0.000 0.428 37 V N 1.558 121.469 119.914 -0.005 0.000 2.282 37 V HA -0.281 3.839 4.120 0.001 0.000 0.249 37 V C 2.387 178.534 176.094 0.089 0.000 1.057 37 V CA 1.688 63.999 62.300 0.019 0.000 1.032 37 V CB -0.629 31.198 31.823 0.008 0.000 0.645 37 V HN 0.259 nan 8.190 nan 0.000 0.447 38 I N 0.401 121.013 120.570 0.070 0.000 2.163 38 I HA -0.344 3.826 4.170 0.001 0.000 0.243 38 I C 2.798 178.965 176.117 0.084 0.000 1.085 38 I CA 2.274 63.613 61.300 0.065 0.000 1.347 38 I CB -0.460 37.566 38.000 0.043 0.000 1.044 38 I HN 0.523 nan 8.210 nan 0.000 0.408 39 Q N -0.045 119.820 119.800 0.108 0.000 2.245 39 Q HA -0.143 4.197 4.340 0.001 0.000 0.201 39 Q C 2.090 178.142 176.000 0.087 0.000 0.955 39 Q CA 1.258 57.108 55.803 0.078 0.000 0.870 39 Q CB -0.448 28.317 28.738 0.045 0.000 0.945 39 Q HN 0.322 nan 8.270 nan 0.000 0.461 40 F N 1.570 121.488 119.950 -0.054 0.000 2.186 40 F HA -0.023 4.505 4.527 0.001 0.000 0.299 40 F C 2.078 177.853 175.800 -0.042 0.000 1.090 40 F CA 0.689 58.657 58.000 -0.054 0.000 1.307 40 F CB -0.168 38.825 39.000 -0.011 0.000 1.019 40 F HN 0.009 nan 8.300 nan 0.000 0.489 41 I N -0.390 120.277 120.570 0.162 0.000 2.179 41 I HA -0.289 3.881 4.170 0.001 0.000 0.242 41 I C 2.237 178.371 176.117 0.027 0.000 1.088 41 I CA 1.638 62.987 61.300 0.083 0.000 1.357 41 I CB -0.416 37.626 38.000 0.070 0.000 1.051 41 I HN 0.027 nan 8.210 nan 0.000 0.409 42 D N 0.898 121.308 120.400 0.018 0.000 2.123 42 D HA -0.202 4.439 4.640 0.001 0.000 0.196 42 D C 2.016 178.280 176.300 -0.061 0.000 0.992 42 D CA 1.173 55.168 54.000 -0.009 0.000 0.833 42 D CB -0.036 40.765 40.800 0.002 0.000 0.954 42 D HN 0.109 nan 8.370 nan 0.000 0.455 43 L N 0.334 121.485 121.223 -0.120 0.000 2.141 43 L HA -0.109 4.232 4.340 0.001 0.000 0.209 43 L C 2.381 179.142 176.870 -0.181 0.000 1.094 43 L CA 1.898 56.602 54.840 -0.227 0.000 0.763 43 L CB -0.818 40.963 42.059 -0.464 0.000 0.908 43 L HN 0.139 nan 8.230 nan 0.000 0.437 44 S N -1.060 114.571 115.700 -0.115 0.000 2.368 44 S HA -0.194 4.277 4.470 0.001 0.000 0.225 44 S C 2.022 176.556 174.600 -0.109 0.000 1.030 44 S CA 1.454 59.607 58.200 -0.079 0.000 0.999 44 S CB -0.876 62.315 63.200 -0.015 0.000 0.844 44 S HN 0.482 nan 8.310 nan 0.000 0.459 45 L N 0.543 121.715 121.223 -0.084 0.000 2.056 45 L HA 0.018 4.358 4.340 0.001 0.000 0.207 45 L C 2.686 179.452 176.870 -0.173 0.000 1.078 45 L CA 1.292 56.078 54.840 -0.089 0.000 0.749 45 L CB -0.641 41.407 42.059 -0.017 0.000 0.901 45 L HN 0.301 nan 8.230 nan 0.000 0.433 46 I N -0.341 120.117 120.570 -0.186 0.000 2.286 46 I HA -0.282 3.889 4.170 0.001 0.000 0.248 46 I C 2.517 178.395 176.117 -0.398 0.000 1.115 46 I CA 1.469 62.565 61.300 -0.341 0.000 1.392 46 I CB -0.385 37.465 38.000 -0.251 0.000 1.065 46 I HN 0.262 nan 8.210 nan 0.000 0.418 47 T N 0.429 114.846 114.554 -0.228 0.000 2.746 47 T HA -0.157 4.194 4.350 0.001 0.000 0.267 47 T C 1.997 176.479 174.700 -0.364 0.000 1.039 47 T CA 1.062 63.059 62.100 -0.170 0.000 1.142 47 T CB -0.072 68.782 68.868 -0.023 0.000 0.866 47 T HN 0.160 nan 8.240 nan 0.000 0.444 48 K N 0.927 121.020 120.400 -0.511 0.000 2.057 48 K HA -0.054 4.266 4.320 0.001 0.000 0.206 48 K C 2.453 178.363 176.600 -1.149 0.000 1.050 48 K CA 1.131 56.836 56.287 -0.971 0.000 0.935 48 K CB -0.463 31.393 32.500 -1.072 0.000 0.715 48 K HN 0.286 nan 8.250 nan 0.000 0.439 49 Q N 0.897 120.312 119.800 -0.642 0.000 2.112 49 Q HA -0.141 4.199 4.340 0.001 0.000 0.206 49 Q C 1.796 177.701 176.000 -0.159 0.000 0.987 49 Q CA 2.246 57.914 55.803 -0.225 0.000 0.858 49 Q CB -0.336 28.306 28.738 -0.159 0.000 0.905 49 Q HN 0.281 nan 8.270 nan 0.000 0.420 50 A N -0.799 121.832 122.820 -0.315 0.000 1.873 50 A HA -0.188 4.132 4.320 0.001 0.000 0.215 50 A C 1.996 179.395 177.584 -0.307 0.000 1.186 50 A CA 1.674 53.519 52.037 -0.320 0.000 0.616 50 A CB -1.145 17.759 19.000 -0.160 0.000 0.823 50 A HN 0.741 nan 8.150 nan 0.000 0.442 51 H N -1.695 117.148 119.070 -0.379 0.000 2.357 51 H HA -0.231 4.326 4.556 0.001 0.000 0.296 51 H C 1.779 177.142 175.328 0.058 0.000 1.108 51 H CA 2.540 58.413 56.048 -0.292 0.000 1.273 51 H CB -0.203 29.219 29.762 -0.567 0.000 1.367 51 H HN 0.619 nan 8.280 nan 0.000 0.498 52 W N 0.384 121.729 121.300 0.075 0.000 2.418 52 W HA 0.038 4.698 4.660 0.000 0.000 0.292 52 W C 1.252 177.816 176.519 0.075 0.000 1.213 52 W CA 0.558 57.950 57.345 0.079 0.000 1.283 52 W CB -0.461 29.065 29.460 0.110 0.000 1.119 52 W HN 0.356 nan 8.180 nan 0.000 0.542 53 N N 0.057 118.906 118.700 0.249 0.000 2.203 53 N HA 0.065 4.806 4.740 0.001 0.000 0.207 53 N C 0.407 176.056 175.510 0.231 0.000 1.130 53 N CA 0.145 53.347 53.050 0.252 0.000 0.861 53 N CB 0.201 38.848 38.487 0.267 0.000 1.005 53 N HN 0.184 nan 8.380 nan 0.000 0.507 54 M N 0.514 120.167 119.600 0.088 0.000 2.342 54 M HA 0.498 4.978 4.480 0.001 0.000 0.332 54 M C -0.230 176.226 176.300 0.259 0.000 1.166 54 M CA -0.481 54.931 55.300 0.188 0.000 1.086 54 M CB 1.474 34.121 32.600 0.080 0.000 1.541 54 M HN -0.110 nan 8.290 nan 0.000 0.462 55 R N 1.049 121.681 120.500 0.219 0.000 2.663 55 R HA 0.946 5.287 4.340 0.001 0.000 0.267 55 R C -0.606 175.748 176.300 0.089 0.000 1.038 55 R CA -0.568 55.543 56.100 0.020 0.000 0.886 55 R CB 1.291 31.509 30.300 -0.136 0.000 1.249 55 R HN 1.209 nan 8.270 nan 0.000 0.463 56 G N 0.294 109.118 108.800 0.040 0.000 2.318 56 G HA2 0.316 4.276 3.960 0.001 0.000 0.367 56 G HA3 0.316 4.276 3.960 0.001 0.000 0.367 56 G C -1.032 173.920 174.900 0.087 0.000 1.260 56 G CA -0.508 44.626 45.100 0.056 0.000 1.055 56 G HN 0.952 nan 8.290 nan 0.000 0.484 57 A N -0.195 122.663 122.820 0.064 0.000 2.540 57 A HA 0.488 4.808 4.320 0.001 0.000 0.239 57 A C 1.311 178.936 177.584 0.067 0.000 1.061 57 A CA 1.782 53.851 52.037 0.053 0.000 0.758 57 A CB -0.208 18.811 19.000 0.032 0.000 0.991 57 A HN 2.547 nan 8.150 nan 0.000 0.502 58 N N 0.068 118.802 118.700 0.056 0.000 2.829 58 N HA -0.236 4.505 4.740 0.001 0.000 0.250 58 N C 0.072 175.604 175.510 0.037 0.000 1.090 58 N CA 1.455 54.519 53.050 0.022 0.000 0.781 58 N CB -1.972 36.507 38.487 -0.014 0.000 1.124 58 N HN 0.808 nan 8.380 nan 0.000 0.559 59 F N 0.699 120.627 119.950 -0.037 0.000 2.069 59 F HA -0.089 4.438 4.527 0.001 0.000 0.298 59 F C 2.078 177.853 175.800 -0.042 0.000 1.113 59 F CA 2.034 60.007 58.000 -0.044 0.000 1.214 59 F CB -0.590 38.370 39.000 -0.066 0.000 0.978 59 F HN 0.205 nan 8.300 nan 0.000 0.474 60 I N 0.901 121.333 120.570 -0.230 0.000 2.252 60 I HA -0.117 4.053 4.170 0.001 0.000 0.245 60 I C 2.389 178.322 176.117 -0.307 0.000 1.102 60 I CA 1.761 62.824 61.300 -0.395 0.000 1.385 60 I CB -1.101 36.866 38.000 -0.054 0.000 1.064 60 I HN 0.223 nan 8.210 nan 0.000 0.414 61 A N -0.557 122.142 122.820 -0.201 0.000 1.930 61 A HA -0.106 4.214 4.320 0.001 0.000 0.217 61 A C 2.353 179.787 177.584 -0.250 0.000 1.175 61 A CA 1.897 53.817 52.037 -0.195 0.000 0.627 61 A CB -1.113 17.791 19.000 -0.160 0.000 0.815 61 A HN 0.316 nan 8.150 nan 0.000 0.443 62 V N -0.569 119.193 119.914 -0.253 0.000 2.358 62 V HA -0.250 3.871 4.120 0.001 0.000 0.246 62 V C 2.430 178.342 176.094 -0.303 0.000 1.047 62 V CA 2.368 64.510 62.300 -0.264 0.000 1.035 62 V CB -0.993 30.724 31.823 -0.176 0.000 0.658 62 V HN 0.858 nan 8.190 nan 0.000 0.452 63 H N 0.916 119.680 119.070 -0.511 0.000 2.319 63 H HA -0.216 4.341 4.556 0.001 0.000 0.297 63 H C 2.254 177.448 175.328 -0.223 0.000 1.097 63 H CA 2.483 58.231 56.048 -0.500 0.000 1.285 63 H CB 0.010 29.132 29.762 -1.067 0.000 1.368 63 H HN 0.543 nan 8.280 nan 0.000 0.495 64 E N -0.247 119.800 120.200 -0.255 0.000 2.107 64 E HA -0.163 4.187 4.350 0.001 0.000 0.191 64 E C 2.370 178.770 176.600 -0.333 0.000 0.982 64 E CA 0.939 57.196 56.400 -0.240 0.000 0.809 64 E CB -0.118 29.493 29.700 -0.149 0.000 0.756 64 E HN 0.562 nan 8.360 nan 0.000 0.459 65 M N 0.895 120.252 119.600 -0.406 0.000 2.108 65 M HA -0.186 4.295 4.480 0.001 0.000 0.261 65 M C 1.999 177.728 176.300 -0.951 0.000 1.066 65 M CA 1.485 56.423 55.300 -0.604 0.000 1.107 65 M CB 0.005 32.238 32.600 -0.610 0.000 1.356 65 M HN 0.117 nan 8.290 nan 0.000 0.406 66 L N -0.051 120.705 121.223 -0.778 0.000 2.131 66 L HA -0.236 4.105 4.340 0.001 0.000 0.210 66 L C 1.861 178.404 176.870 -0.544 0.000 1.092 66 L CA 0.989 55.407 54.840 -0.703 0.000 0.759 66 L CB -0.935 40.881 42.059 -0.405 0.000 0.903 66 L HN 0.297 nan 8.230 nan 0.000 0.435 67 D N 0.167 120.247 120.400 -0.534 0.000 2.144 67 D HA -0.124 4.516 4.640 0.001 0.000 0.199 67 D C 2.142 178.265 176.300 -0.295 0.000 0.984 67 D CA 1.394 55.114 54.000 -0.466 0.000 0.834 67 D CB -0.217 40.330 40.800 -0.422 0.000 0.955 67 D HN 0.305 nan 8.370 nan 0.000 0.465 68 G N -0.021 108.601 108.800 -0.298 0.000 2.418 68 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 68 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 68 G C 1.347 176.193 174.900 -0.089 0.000 1.158 68 G CA 0.245 45.248 45.100 -0.162 0.000 0.771 68 G HN 0.149 nan 8.290 nan 0.000 0.545 69 F N 1.290 120.977 119.950 -0.438 0.000 2.134 69 F HA 0.014 4.541 4.527 0.000 0.000 0.299 69 F C 2.637 178.314 175.800 -0.204 0.000 1.097 69 F CA 1.044 58.678 58.000 -0.609 0.000 1.264 69 F CB -1.025 37.655 39.000 -0.533 0.000 1.001 69 F HN 0.128 nan 8.300 nan 0.000 0.479 70 R N 0.662 121.168 120.500 0.009 0.000 2.083 70 R HA -0.149 4.191 4.340 0.001 0.000 0.237 70 R C 2.021 178.331 176.300 0.018 0.000 1.137 70 R CA 2.412 58.499 56.100 -0.021 0.000 0.951 70 R CB -1.310 28.896 30.300 -0.155 0.000 0.851 70 R HN 0.197 nan 8.270 nan 0.000 0.434 71 T N 0.434 114.985 114.554 -0.006 0.000 2.699 71 T HA -0.165 4.185 4.350 0.001 0.000 0.268 71 T C 1.801 176.548 174.700 0.079 0.000 1.036 71 T CA 1.761 63.873 62.100 0.021 0.000 1.147 71 T CB -0.610 68.258 68.868 -0.000 0.000 0.862 71 T HN 0.480 nan 8.240 nan 0.000 0.446 72 A N 1.044 123.960 122.820 0.159 0.000 1.898 72 A HA 0.058 4.378 4.320 0.001 0.000 0.216 72 A C 2.325 180.113 177.584 0.341 0.000 1.181 72 A CA 1.064 53.259 52.037 0.264 0.000 0.620 72 A CB -0.796 18.543 19.000 0.565 0.000 0.819 72 A HN 0.474 nan 8.150 nan 0.000 0.442 73 L N -0.695 120.739 121.223 0.352 0.000 2.042 73 L HA -0.188 4.153 4.340 0.001 0.000 0.210 73 L C 2.782 179.840 176.870 0.314 0.000 1.076 73 L CA 1.860 56.926 54.840 0.376 0.000 0.749 73 L CB -1.001 41.167 42.059 0.182 0.000 0.893 73 L HN 0.338 nan 8.230 nan 0.000 0.432 74 T N -1.286 113.368 114.554 0.167 0.000 2.788 74 T HA -0.220 4.130 4.350 0.001 0.000 0.268 74 T C 1.477 176.219 174.700 0.071 0.000 1.044 74 T CA 1.695 63.859 62.100 0.106 0.000 1.139 74 T CB -0.256 68.645 68.868 0.054 0.000 0.867 74 T HN 0.372 nan 8.240 nan 0.000 0.454 75 D N 0.503 120.921 120.400 0.029 0.000 2.097 75 D HA -0.159 4.482 4.640 0.001 0.000 0.195 75 D C 2.071 178.320 176.300 -0.086 0.000 0.989 75 D CA 1.164 55.124 54.000 -0.067 0.000 0.827 75 D CB -0.070 40.636 40.800 -0.156 0.000 0.966 75 D HN 0.420 nan 8.370 nan 0.000 0.456 76 H N -0.423 118.700 119.070 0.089 0.000 2.353 76 H HA -0.060 4.496 4.556 0.001 0.000 0.300 76 H C 2.318 177.590 175.328 -0.094 0.000 1.090 76 H CA 1.537 57.596 56.048 0.018 0.000 1.327 76 H CB -0.456 29.369 29.762 0.105 0.000 1.383 76 H HN 0.323 nan 8.280 nan 0.000 0.508 77 L N 0.072 121.341 121.223 0.078 0.000 2.156 77 L HA -0.000 4.340 4.340 0.001 0.000 0.208 77 L C 1.913 178.773 176.870 -0.016 0.000 1.095 77 L CA 2.004 56.825 54.840 -0.031 0.000 0.770 77 L CB -0.665 41.443 42.059 0.081 0.000 0.914 77 L HN -0.052 nan 8.230 nan 0.000 0.439 78 D N 0.120 120.523 120.400 0.005 0.000 2.097 78 D HA -0.199 4.441 4.640 0.001 0.000 0.195 78 D C 1.917 178.200 176.300 -0.029 0.000 0.989 78 D CA 1.994 55.989 54.000 -0.009 0.000 0.827 78 D CB -0.009 40.787 40.800 -0.008 0.000 0.966 78 D HN 0.435 nan 8.370 nan 0.000 0.456 79 T N -0.207 114.326 114.554 -0.035 0.000 2.746 79 T HA -0.145 4.205 4.350 0.001 0.000 0.267 79 T C 2.007 176.665 174.700 -0.070 0.000 1.039 79 T CA 1.186 63.257 62.100 -0.047 0.000 1.142 79 T CB -0.207 68.640 68.868 -0.035 0.000 0.866 79 T HN 0.214 nan 8.240 nan 0.000 0.444 80 M N 0.855 120.407 119.600 -0.080 0.000 2.132 80 M HA -0.021 4.459 4.480 0.001 0.000 0.263 80 M C 2.868 179.127 176.300 -0.069 0.000 1.065 80 M CA 1.508 56.749 55.300 -0.099 0.000 1.122 80 M CB -0.492 32.045 32.600 -0.105 0.000 1.365 80 M HN 0.305 nan 8.290 nan 0.000 0.411 81 A N 0.466 123.256 122.820 -0.049 0.000 1.908 81 A HA -0.189 4.131 4.320 0.001 0.000 0.218 81 A C 1.913 179.476 177.584 -0.035 0.000 1.181 81 A CA 1.823 53.841 52.037 -0.031 0.000 0.627 81 A CB -0.705 18.285 19.000 -0.016 0.000 0.818 81 A HN 0.551 nan 8.150 nan 0.000 0.445 82 E N -1.158 119.017 120.200 -0.041 0.000 2.152 82 E HA -0.167 4.183 4.350 0.001 0.000 0.192 82 E C 2.223 178.790 176.600 -0.056 0.000 0.983 82 E CA 0.916 57.291 56.400 -0.042 0.000 0.818 82 E CB -0.085 29.592 29.700 -0.039 0.000 0.758 82 E HN 0.464 nan 8.360 nan 0.000 0.467 83 R N 1.418 121.873 120.500 -0.075 0.000 2.081 83 R HA -0.087 4.253 4.340 0.001 0.000 0.235 83 R C 2.008 178.260 176.300 -0.079 0.000 1.131 83 R CA 1.600 57.644 56.100 -0.094 0.000 0.960 83 R CB -0.638 29.575 30.300 -0.144 0.000 0.856 83 R HN 0.137 nan 8.270 nan 0.000 0.436 84 A N -0.324 122.458 122.820 -0.063 0.000 1.908 84 A HA -0.109 4.211 4.320 0.001 0.000 0.218 84 A C 2.293 179.853 177.584 -0.039 0.000 1.181 84 A CA 1.858 53.869 52.037 -0.044 0.000 0.627 84 A CB -0.696 18.289 19.000 -0.025 0.000 0.818 84 A HN 0.189 nan 8.150 nan 0.000 0.445 85 V N -0.282 119.610 119.914 -0.037 0.000 2.427 85 V HA -0.286 3.834 4.120 0.001 0.000 0.248 85 V C 2.546 178.613 176.094 -0.045 0.000 1.051 85 V CA 2.090 64.370 62.300 -0.033 0.000 1.048 85 V CB -0.949 30.858 31.823 -0.026 0.000 0.666 85 V HN 0.633 nan 8.190 nan 0.000 0.456 86 Q N -0.227 119.541 119.800 -0.053 0.000 2.181 86 Q HA -0.136 4.204 4.340 0.001 0.000 0.205 86 Q C 1.976 177.932 176.000 -0.073 0.000 0.980 86 Q CA 1.411 57.175 55.803 -0.064 0.000 0.862 86 Q CB -0.197 28.501 28.738 -0.067 0.000 0.905 86 Q HN 0.548 nan 8.270 nan 0.000 0.429 87 L N -1.250 119.933 121.223 -0.067 0.000 2.591 87 L HA 0.152 4.492 4.340 0.001 0.000 0.228 87 L C 1.050 177.884 176.870 -0.060 0.000 1.133 87 L CA 0.413 55.213 54.840 -0.067 0.000 0.880 87 L CB 0.123 42.146 42.059 -0.059 0.000 1.033 87 L HN 0.443 nan 8.230 nan 0.000 0.450 88 G N -0.471 108.296 108.800 -0.055 0.000 2.176 88 G HA2 -0.196 3.764 3.960 0.001 0.000 0.232 88 G HA3 -0.196 3.764 3.960 0.001 0.000 0.232 88 G C 0.500 175.387 174.900 -0.022 0.000 0.986 88 G CA -0.274 44.800 45.100 -0.043 0.000 0.643 88 G HN 0.488 nan 8.290 nan 0.000 0.522 89 G N -1.079 107.707 108.800 -0.022 0.000 2.557 89 G HA2 0.625 4.586 3.960 0.001 0.000 0.292 89 G HA3 0.625 4.586 3.960 0.001 0.000 0.292 89 G C -0.187 174.708 174.900 -0.008 0.000 1.237 89 G CA 0.022 45.115 45.100 -0.012 0.000 0.978 89 G HN 0.917 nan 8.290 nan 0.000 0.498 90 V N 0.652 120.565 119.914 -0.002 0.000 2.398 90 V HA 0.574 4.694 4.120 0.001 0.000 0.286 90 V C 0.708 176.802 176.094 0.001 0.000 1.026 90 V CA -0.745 61.555 62.300 0.001 0.000 0.868 90 V CB 0.959 32.785 31.823 0.005 0.000 0.982 90 V HN 1.003 nan 8.190 nan 0.000 0.443 91 A N 6.460 129.279 122.820 -0.000 0.000 2.401 91 A HA 0.731 5.052 4.320 0.001 0.000 0.259 91 A C -0.477 177.112 177.584 0.008 0.000 1.103 91 A CA -0.246 51.792 52.037 0.002 0.000 0.789 91 A CB 0.124 19.122 19.000 -0.003 0.000 1.035 91 A HN 0.817 nan 8.150 nan 0.000 0.491 92 L N 2.780 124.010 121.223 0.012 0.000 2.298 92 L HA 0.616 4.956 4.340 0.001 0.000 0.284 92 L C 0.877 177.760 176.870 0.021 0.000 1.013 92 L CA -0.121 54.729 54.840 0.016 0.000 0.824 92 L CB 1.901 43.970 42.059 0.017 0.000 1.221 92 L HN 0.884 nan 8.230 nan 0.000 0.418 93 G N 0.640 109.453 108.800 0.022 0.000 4.765 93 G HA2 0.107 4.068 3.960 0.001 0.000 0.276 93 G HA3 0.107 4.068 3.960 0.001 0.000 0.276 93 G C 0.206 175.123 174.900 0.029 0.000 0.986 93 G CA 0.002 45.119 45.100 0.028 0.000 0.755 93 G HN 0.506 nan 8.290 nan 0.000 0.391 94 T N -2.851 111.718 114.554 0.026 0.000 2.899 94 T HA 0.375 4.726 4.350 0.001 0.000 0.284 94 T C 1.584 176.302 174.700 0.029 0.000 1.004 94 T CA 0.446 62.562 62.100 0.026 0.000 1.043 94 T CB 1.619 70.501 68.868 0.023 0.000 1.013 94 T HN -0.143 nan 8.240 nan 0.000 0.518 95 T N 1.517 116.090 114.554 0.030 0.000 2.699 95 T HA -0.167 4.183 4.350 0.001 0.000 0.268 95 T C 2.027 176.745 174.700 0.030 0.000 1.036 95 T CA 1.884 64.003 62.100 0.033 0.000 1.147 95 T CB -0.387 68.502 68.868 0.035 0.000 0.862 95 T HN 0.661 nan 8.240 nan 0.000 0.446 96 Q N 0.321 120.137 119.800 0.026 0.000 2.119 96 Q HA 0.017 4.358 4.340 0.001 0.000 0.201 96 Q C 2.483 178.497 176.000 0.023 0.000 0.972 96 Q CA 0.802 56.619 55.803 0.024 0.000 0.847 96 Q CB -0.600 28.150 28.738 0.021 0.000 0.903 96 Q HN 0.355 nan 8.270 nan 0.000 0.433 97 V N 0.416 120.344 119.914 0.023 0.000 2.307 97 V HA -0.210 3.911 4.120 0.001 0.000 0.245 97 V C 1.937 178.046 176.094 0.025 0.000 1.045 97 V CA 1.199 63.512 62.300 0.022 0.000 1.024 97 V CB -0.485 31.351 31.823 0.022 0.000 0.651 97 V HN 0.334 nan 8.190 nan 0.000 0.449 98 I N 1.011 121.598 120.570 0.028 0.000 2.179 98 I HA -0.237 3.933 4.170 0.001 0.000 0.242 98 I C 2.369 178.504 176.117 0.029 0.000 1.088 98 I CA 2.113 63.431 61.300 0.031 0.000 1.357 98 I CB -1.811 36.209 38.000 0.034 0.000 1.051 98 I HN 0.435 nan 8.210 nan 0.000 0.409 99 N N 0.673 119.391 118.700 0.030 0.000 2.104 99 N HA -0.205 4.535 4.740 0.001 0.000 0.190 99 N C 2.055 177.581 175.510 0.026 0.000 1.024 99 N CA 1.818 54.886 53.050 0.030 0.000 0.853 99 N CB -0.080 38.425 38.487 0.031 0.000 1.008 99 N HN 0.232 nan 8.380 nan 0.000 0.424 100 S N -0.981 114.733 115.700 0.023 0.000 2.383 100 S HA 0.019 4.489 4.470 0.001 0.000 0.227 100 S C 1.389 176.000 174.600 0.019 0.000 1.026 100 S CA 0.905 59.117 58.200 0.020 0.000 0.981 100 S CB -0.073 63.138 63.200 0.018 0.000 0.818 100 S HN 0.230 nan 8.310 nan 0.000 0.472 101 K N 0.725 121.137 120.400 0.020 0.000 2.380 101 K HA 0.209 4.530 4.320 0.001 0.000 0.198 101 K C 0.632 177.243 176.600 0.018 0.000 1.070 101 K CA 0.067 56.365 56.287 0.018 0.000 1.040 101 K CB -0.213 32.298 32.500 0.018 0.000 0.903 101 K HN 0.326 nan 8.250 nan 0.000 0.549 102 T N 3.781 118.348 114.554 0.021 0.000 2.928 102 T HA 0.064 4.414 4.350 0.001 0.000 0.305 102 T C -1.557 173.152 174.700 0.016 0.000 1.035 102 T CA -0.968 61.144 62.100 0.020 0.000 1.145 102 T CB 0.800 69.682 68.868 0.024 0.000 0.963 102 T HN 0.009 nan 8.240 nan 0.000 0.545 103 P HA 0.188 nan 4.420 nan 0.000 0.251 103 P C 0.039 177.345 177.300 0.010 0.000 1.223 103 P CA 0.159 63.263 63.100 0.007 0.000 0.796 103 P CB 0.199 31.898 31.700 -0.001 0.000 1.068 104 L N 0.861 122.093 121.223 0.014 0.000 2.305 104 L HA 0.281 4.621 4.340 0.001 0.000 0.281 104 L C 0.973 177.868 176.870 0.042 0.000 1.085 104 L CA -0.822 54.033 54.840 0.025 0.000 0.813 104 L CB 0.663 42.735 42.059 0.022 0.000 1.157 104 L HN -0.111 nan 8.230 nan 0.000 0.436 105 K N 2.379 122.806 120.400 0.045 0.000 2.489 105 K HA 0.007 4.327 4.320 0.001 0.000 0.278 105 K C 0.336 176.978 176.600 0.070 0.000 1.000 105 K CA -0.136 56.177 56.287 0.043 0.000 1.012 105 K CB 0.721 33.238 32.500 0.028 0.000 0.903 105 K HN 0.585 nan 8.250 nan 0.000 0.485 106 S N 3.476 119.213 115.700 0.062 0.000 2.593 106 S HA -0.148 4.322 4.470 0.001 0.000 0.300 106 S C -0.672 173.993 174.600 0.109 0.000 1.267 106 S CA -0.171 58.081 58.200 0.087 0.000 1.065 106 S CB -0.048 63.188 63.200 0.059 0.000 0.807 106 S HN 0.466 nan 8.310 nan 0.000 0.499 107 Y N 7.084 127.404 120.300 0.034 0.000 2.319 107 Y HA 0.389 4.939 4.550 0.001 0.000 0.328 107 Y C -1.722 174.198 175.900 0.034 0.000 1.133 107 Y CA -1.929 56.195 58.100 0.040 0.000 1.265 107 Y CB 0.619 39.115 38.460 0.061 0.000 1.218 107 Y HN 0.534 nan 8.280 nan 0.000 0.508 108 P HA 0.050 nan 4.420 nan 0.000 0.271 108 P C -0.053 177.225 177.300 -0.036 0.000 1.216 108 P CA 0.250 63.224 63.100 -0.210 0.000 0.771 108 P CB 1.103 32.604 31.700 -0.331 0.000 0.864 109 L N 1.579 122.816 121.223 0.024 0.000 2.585 109 L HA 0.053 4.394 4.340 0.001 0.000 0.226 109 L C 1.007 177.884 176.870 0.012 0.000 1.113 109 L CA 0.568 55.457 54.840 0.081 0.000 0.876 109 L CB -0.316 41.796 42.059 0.089 0.000 1.072 109 L HN 0.378 nan 8.230 nan 0.000 0.468 110 D N 0.358 120.725 120.400 -0.055 0.000 2.501 110 D HA 0.117 4.757 4.640 0.001 0.000 0.224 110 D C 0.442 176.647 176.300 -0.159 0.000 1.202 110 D CA -0.251 53.706 54.000 -0.071 0.000 0.829 110 D CB -0.207 40.583 40.800 -0.016 0.000 1.023 110 D HN 0.329 nan 8.370 nan 0.000 0.499 111 I N -2.942 117.464 120.570 -0.273 0.000 2.577 111 I HA 0.560 4.730 4.170 0.001 0.000 0.305 111 I C 0.059 175.915 176.117 -0.435 0.000 0.986 111 I CA -0.787 60.316 61.300 -0.329 0.000 1.189 111 I CB 1.625 39.362 38.000 -0.439 0.000 1.355 111 I HN -0.273 nan 8.210 nan 0.000 0.476 112 H N 1.482 120.577 119.070 0.041 0.000 2.916 112 H HA 0.278 4.834 4.556 0.000 0.000 0.229 112 H C -0.061 175.410 175.328 0.238 0.000 0.917 112 H CA -0.356 55.820 56.048 0.212 0.000 1.048 112 H CB 0.305 30.138 29.762 0.119 0.000 1.417 112 H HN 0.619 nan 8.280 nan 0.000 0.445 113 N N 1.381 120.214 118.700 0.220 0.000 2.412 113 N HA -0.049 4.692 4.740 0.001 0.000 0.254 113 N C 0.916 176.570 175.510 0.239 0.000 1.232 113 N CA -0.131 53.025 53.050 0.178 0.000 0.880 113 N CB 1.794 40.335 38.487 0.090 0.000 1.076 113 N HN -0.031 nan 8.380 nan 0.000 0.458 114 V N 1.892 121.940 119.914 0.223 0.000 2.317 114 V HA -0.305 3.816 4.120 0.001 0.000 0.251 114 V C 2.235 178.426 176.094 0.161 0.000 1.065 114 V CA 1.674 64.101 62.300 0.212 0.000 1.049 114 V CB -0.417 31.497 31.823 0.153 0.000 0.651 114 V HN 0.717 nan 8.190 nan 0.000 0.450 115 Q N -0.648 119.215 119.800 0.105 0.000 2.119 115 Q HA -0.190 4.151 4.340 0.001 0.000 0.201 115 Q C 2.073 178.108 176.000 0.058 0.000 0.972 115 Q CA 1.570 57.414 55.803 0.068 0.000 0.847 115 Q CB -0.540 28.224 28.738 0.044 0.000 0.903 115 Q HN 0.656 nan 8.270 nan 0.000 0.433 116 D N -0.265 120.157 120.400 0.036 0.000 2.117 116 D HA -0.127 4.513 4.640 0.001 0.000 0.197 116 D C 1.883 178.155 176.300 -0.046 0.000 0.987 116 D CA 1.104 55.079 54.000 -0.042 0.000 0.829 116 D CB -0.292 40.440 40.800 -0.113 0.000 0.961 116 D HN 0.434 nan 8.370 nan 0.000 0.460 117 H N 0.150 119.266 119.070 0.076 0.000 2.353 117 H HA 0.004 4.560 4.556 0.001 0.000 0.300 117 H C 2.278 177.686 175.328 0.133 0.000 1.090 117 H CA 0.797 56.934 56.048 0.148 0.000 1.327 117 H CB -0.115 29.750 29.762 0.171 0.000 1.383 117 H HN 0.039 nan 8.280 nan 0.000 0.508 118 L N 0.397 121.739 121.223 0.199 0.000 2.042 118 L HA -0.230 4.110 4.340 0.001 0.000 0.210 118 L C 2.215 179.144 176.870 0.098 0.000 1.076 118 L CA 1.492 56.402 54.840 0.116 0.000 0.749 118 L CB -0.274 41.825 42.059 0.068 0.000 0.893 118 L HN 0.259 nan 8.230 nan 0.000 0.432 119 K N -0.550 119.895 120.400 0.075 0.000 2.057 119 K HA -0.146 4.175 4.320 0.001 0.000 0.206 119 K C 2.108 178.748 176.600 0.067 0.000 1.050 119 K CA 1.047 57.366 56.287 0.054 0.000 0.935 119 K CB -0.049 32.464 32.500 0.022 0.000 0.715 119 K HN 0.210 nan 8.250 nan 0.000 0.439 120 E N 0.997 121.237 120.200 0.066 0.000 2.072 120 E HA -0.142 4.209 4.350 0.001 0.000 0.191 120 E C 2.133 178.888 176.600 0.258 0.000 0.985 120 E CA 0.954 57.399 56.400 0.074 0.000 0.801 120 E CB -0.159 29.462 29.700 -0.132 0.000 0.750 120 E HN 0.300 nan 8.360 nan 0.000 0.452 121 L N 0.546 121.962 121.223 0.321 0.000 2.046 121 L HA -0.145 4.196 4.340 0.001 0.000 0.208 121 L C 2.560 179.583 176.870 0.255 0.000 1.077 121 L CA 1.095 56.129 54.840 0.324 0.000 0.747 121 L CB -0.517 41.656 42.059 0.191 0.000 0.896 121 L HN 0.058 nan 8.230 nan 0.000 0.432 122 A N -0.117 122.792 122.820 0.147 0.000 1.902 122 A HA -0.242 4.078 4.320 0.001 0.000 0.217 122 A C 1.932 179.603 177.584 0.145 0.000 1.181 122 A CA 2.022 54.131 52.037 0.121 0.000 0.623 122 A CB -0.533 18.517 19.000 0.082 0.000 0.818 122 A HN 0.349 nan 8.150 nan 0.000 0.443 123 D N -0.563 119.912 120.400 0.126 0.000 2.117 123 D HA -0.125 4.515 4.640 0.001 0.000 0.197 123 D C 2.225 178.592 176.300 0.110 0.000 0.987 123 D CA 1.300 55.359 54.000 0.098 0.000 0.829 123 D CB -0.272 40.570 40.800 0.070 0.000 0.961 123 D HN 0.468 nan 8.370 nan 0.000 0.460 124 R N -0.853 119.744 120.500 0.161 0.000 2.075 124 R HA -0.042 4.298 4.340 0.001 0.000 0.226 124 R C 2.330 178.670 176.300 0.067 0.000 1.114 124 R CA 0.518 56.689 56.100 0.119 0.000 0.972 124 R CB -0.285 30.109 30.300 0.157 0.000 0.869 124 R HN 0.219 nan 8.270 nan 0.000 0.437 125 Y N 0.748 121.045 120.300 -0.004 0.000 2.207 125 Y HA -0.204 4.346 4.550 0.000 0.000 0.287 125 Y C 2.448 178.313 175.900 -0.058 0.000 1.156 125 Y CA 1.398 59.467 58.100 -0.051 0.000 1.182 125 Y CB -0.427 38.017 38.460 -0.027 0.000 0.979 125 Y HN 0.125 nan 8.280 nan 0.000 0.521 126 A N -0.721 122.174 122.820 0.125 0.000 1.902 126 A HA -0.144 4.176 4.320 0.001 0.000 0.217 126 A C 2.421 180.008 177.584 0.004 0.000 1.181 126 A CA 1.813 53.883 52.037 0.056 0.000 0.623 126 A CB -1.190 17.846 19.000 0.060 0.000 0.818 126 A HN 0.237 nan 8.150 nan 0.000 0.443 127 V N -0.334 119.579 119.914 -0.002 0.000 2.287 127 V HA -0.255 3.865 4.120 0.001 0.000 0.248 127 V C 2.579 178.636 176.094 -0.062 0.000 1.053 127 V CA 2.168 64.453 62.300 -0.025 0.000 1.027 127 V CB -0.811 31.002 31.823 -0.017 0.000 0.646 127 V HN 0.384 nan 8.190 nan 0.000 0.447 128 V N 0.082 119.926 119.914 -0.116 0.000 2.358 128 V HA -0.204 3.917 4.120 0.001 0.000 0.246 128 V C 2.677 178.684 176.094 -0.144 0.000 1.047 128 V CA 1.869 64.064 62.300 -0.176 0.000 1.035 128 V CB -1.116 30.471 31.823 -0.393 0.000 0.658 128 V HN 0.551 nan 8.190 nan 0.000 0.452 129 A N 0.618 123.358 122.820 -0.134 0.000 1.877 129 A HA -0.231 4.089 4.320 0.001 0.000 0.216 129 A C 2.065 179.607 177.584 -0.070 0.000 1.186 129 A CA 2.119 54.097 52.037 -0.099 0.000 0.620 129 A CB -0.685 18.279 19.000 -0.061 0.000 0.822 129 A HN 0.584 nan 8.150 nan 0.000 0.443 130 N N -0.093 118.575 118.700 -0.054 0.000 2.188 130 N HA -0.132 4.608 4.740 0.001 0.000 0.184 130 N C 1.400 176.874 175.510 -0.061 0.000 1.018 130 N CA 1.642 54.664 53.050 -0.047 0.000 0.858 130 N CB -0.464 38.004 38.487 -0.031 0.000 0.989 130 N HN 0.662 nan 8.380 nan 0.000 0.426 131 D N 0.111 120.471 120.400 -0.067 0.000 2.123 131 D HA -0.054 4.587 4.640 0.001 0.000 0.200 131 D C 1.847 178.069 176.300 -0.131 0.000 0.976 131 D CA 0.344 54.294 54.000 -0.083 0.000 0.831 131 D CB 0.092 40.851 40.800 -0.070 0.000 0.974 131 D HN -0.063 nan 8.370 nan 0.000 0.469 132 V N 0.181 120.026 119.914 -0.115 0.000 2.515 132 V HA -0.111 4.009 4.120 0.001 0.000 0.250 132 V C 2.338 178.326 176.094 -0.177 0.000 1.058 132 V CA 1.543 63.727 62.300 -0.192 0.000 1.064 132 V CB -0.394 31.418 31.823 -0.018 0.000 0.675 132 V HN 0.159 nan 8.190 nan 0.000 0.461 133 R N 0.569 121.006 120.500 -0.105 0.000 2.081 133 R HA -0.206 4.135 4.340 0.001 0.000 0.235 133 R C 2.358 178.612 176.300 -0.076 0.000 1.131 133 R CA 2.072 58.126 56.100 -0.076 0.000 0.960 133 R CB -0.207 30.056 30.300 -0.062 0.000 0.856 133 R HN 0.741 nan 8.270 nan 0.000 0.436 134 K N -0.720 119.627 120.400 -0.090 0.000 2.217 134 K HA 0.052 4.372 4.320 0.001 0.000 0.202 134 K C 1.818 178.359 176.600 -0.098 0.000 1.051 134 K CA 1.254 57.496 56.287 -0.076 0.000 0.952 134 K CB -0.097 32.364 32.500 -0.065 0.000 0.736 134 K HN 0.094 nan 8.250 nan 0.000 0.453 135 A N 1.866 124.567 122.820 -0.199 0.000 1.972 135 A HA -0.057 4.264 4.320 0.001 0.000 0.219 135 A C 2.087 179.640 177.584 -0.052 0.000 1.169 135 A CA 1.224 53.078 52.037 -0.304 0.000 0.635 135 A CB -0.660 17.810 19.000 -0.883 0.000 0.810 135 A HN 0.356 nan 8.150 nan 0.000 0.446 136 I N -0.227 120.354 120.570 0.017 0.000 2.118 136 I HA -0.280 3.891 4.170 0.001 0.000 0.241 136 I C 2.664 178.845 176.117 0.108 0.000 1.070 136 I CA 1.507 62.903 61.300 0.159 0.000 1.327 136 I CB -0.704 37.344 38.000 0.079 0.000 1.034 136 I HN 0.388 nan 8.210 nan 0.000 0.405 137 G N -0.153 108.672 108.800 0.043 0.000 2.448 137 G HA2 -0.157 3.803 3.960 0.001 0.000 0.218 137 G HA3 -0.157 3.803 3.960 0.001 0.000 0.218 137 G C 1.490 176.410 174.900 0.033 0.000 1.135 137 G CA 0.320 45.436 45.100 0.028 0.000 0.784 137 G HN 0.437 nan 8.290 nan 0.000 0.543 138 E N 0.259 120.483 120.200 0.039 0.000 2.285 138 E HA 0.208 4.558 4.350 0.001 0.000 0.194 138 E C 1.375 178.020 176.600 0.073 0.000 0.997 138 E CA 0.066 56.490 56.400 0.040 0.000 0.845 138 E CB 0.152 29.863 29.700 0.018 0.000 0.782 138 E HN 0.341 nan 8.360 nan 0.000 0.491 139 A N 2.240 125.136 122.820 0.127 0.000 2.395 139 A HA 0.049 4.369 4.320 0.001 0.000 0.286 139 A C 0.676 178.288 177.584 0.047 0.000 1.193 139 A CA -0.239 51.872 52.037 0.123 0.000 0.852 139 A CB -0.071 19.038 19.000 0.182 0.000 1.118 139 A HN 0.176 nan 8.150 nan 0.000 0.524 140 K N 1.794 122.209 120.400 0.025 0.000 2.469 140 K HA 0.138 4.458 4.320 0.001 0.000 0.201 140 K C -0.562 176.030 176.600 -0.013 0.000 1.028 140 K CA 0.121 56.410 56.287 0.005 0.000 1.170 140 K CB 0.008 32.511 32.500 0.005 0.000 0.874 140 K HN 0.528 nan 8.250 nan 0.000 0.507 141 D N 0.778 121.161 120.400 -0.028 0.000 2.492 141 D HA 0.108 4.748 4.640 0.001 0.000 0.248 141 D C 0.121 176.381 176.300 -0.066 0.000 1.101 141 D CA -0.545 53.424 54.000 -0.052 0.000 0.840 141 D CB 1.826 42.583 40.800 -0.072 0.000 1.209 141 D HN 0.063 nan 8.370 nan 0.000 0.524 142 E N 1.629 121.796 120.200 -0.055 0.000 2.110 142 E HA -0.150 4.201 4.350 0.001 0.000 0.193 142 E C 0.890 177.443 176.600 -0.079 0.000 0.988 142 E CA 1.153 57.521 56.400 -0.054 0.000 0.804 142 E CB 0.181 29.857 29.700 -0.040 0.000 0.745 142 E HN 0.525 nan 8.360 nan 0.000 0.458 143 D N -0.321 120.024 120.400 -0.091 0.000 2.117 143 D HA -0.115 4.526 4.640 0.001 0.000 0.197 143 D C 1.877 178.070 176.300 -0.179 0.000 0.987 143 D CA 1.375 55.308 54.000 -0.112 0.000 0.829 143 D CB -0.422 40.317 40.800 -0.102 0.000 0.961 143 D HN 0.135 nan 8.370 nan 0.000 0.460 144 T N 0.523 114.938 114.554 -0.232 0.000 2.777 144 T HA -0.056 4.294 4.350 0.001 0.000 0.266 144 T C 2.018 176.414 174.700 -0.507 0.000 1.040 144 T CA 1.293 63.130 62.100 -0.438 0.000 1.141 144 T CB -0.247 68.372 68.868 -0.416 0.000 0.868 144 T HN 0.180 nan 8.240 nan 0.000 0.444 145 A N 1.586 124.273 122.820 -0.221 0.000 1.940 145 A HA -0.185 4.135 4.320 0.001 0.000 0.219 145 A C 2.067 179.621 177.584 -0.051 0.000 1.176 145 A CA 2.186 54.188 52.037 -0.058 0.000 0.631 145 A CB -0.839 18.160 19.000 -0.002 0.000 0.814 145 A HN 0.541 nan 8.150 nan 0.000 0.446 146 D N -0.386 119.960 120.400 -0.090 0.000 2.117 146 D HA -0.104 4.536 4.640 0.001 0.000 0.198 146 D C 1.726 177.987 176.300 -0.064 0.000 0.982 146 D CA 1.307 55.271 54.000 -0.059 0.000 0.828 146 D CB -0.205 40.560 40.800 -0.059 0.000 0.967 146 D HN 0.482 nan 8.370 nan 0.000 0.464 147 I N -0.227 120.255 120.570 -0.146 0.000 2.208 147 I HA -0.263 3.907 4.170 0.001 0.000 0.245 147 I C 1.720 177.813 176.117 -0.040 0.000 1.097 147 I CA 0.673 61.893 61.300 -0.134 0.000 1.363 147 I CB -0.288 37.550 38.000 -0.269 0.000 1.051 147 I HN 0.063 nan 8.210 nan 0.000 0.413 148 F N 0.896 120.796 119.950 -0.083 0.000 2.234 148 F HA -0.164 4.363 4.527 0.001 0.000 0.299 148 F C 2.729 178.471 175.800 -0.096 0.000 1.087 148 F CA 1.256 59.195 58.000 -0.102 0.000 1.340 148 F CB -1.710 37.242 39.000 -0.080 0.000 1.031 148 F HN 0.040 nan 8.300 nan 0.000 0.500 149 T N -0.024 114.593 114.554 0.105 0.000 2.737 149 T HA -0.136 4.214 4.350 0.001 0.000 0.265 149 T C 2.345 177.033 174.700 -0.019 0.000 1.038 149 T CA 1.399 63.515 62.100 0.026 0.000 1.144 149 T CB -0.656 68.220 68.868 0.013 0.000 0.866 149 T HN 0.251 nan 8.240 nan 0.000 0.434 150 A N 1.440 124.256 122.820 -0.006 0.000 1.933 150 A HA 0.158 4.479 4.320 0.001 0.000 0.218 150 A C 2.628 180.111 177.584 -0.169 0.000 1.175 150 A CA 1.825 53.863 52.037 0.002 0.000 0.628 150 A CB -1.068 17.998 19.000 0.111 0.000 0.814 150 A HN 0.505 nan 8.150 nan 0.000 0.444 151 A N -0.854 121.783 122.820 -0.305 0.000 1.898 151 A HA -0.093 4.227 4.320 0.001 0.000 0.216 151 A C 2.491 179.888 177.584 -0.312 0.000 1.181 151 A CA 2.137 53.781 52.037 -0.656 0.000 0.620 151 A CB -0.974 17.847 19.000 -0.299 0.000 0.819 151 A HN 0.573 nan 8.150 nan 0.000 0.442 152 S N -0.672 114.942 115.700 -0.143 0.000 2.368 152 S HA -0.188 4.282 4.470 0.001 0.000 0.225 152 S C 2.191 176.682 174.600 -0.181 0.000 1.030 152 S CA 1.452 59.580 58.200 -0.120 0.000 0.999 152 S CB -0.356 62.803 63.200 -0.068 0.000 0.844 152 S HN 0.600 nan 8.310 nan 0.000 0.459 153 R N 0.587 120.983 120.500 -0.173 0.000 2.083 153 R HA -0.085 4.255 4.340 0.001 0.000 0.237 153 R C 2.026 178.143 176.300 -0.306 0.000 1.137 153 R CA 1.779 57.770 56.100 -0.183 0.000 0.951 153 R CB -0.464 29.764 30.300 -0.119 0.000 0.851 153 R HN 0.430 nan 8.270 nan 0.000 0.434 154 D N 0.357 120.512 120.400 -0.408 0.000 2.097 154 D HA -0.127 4.513 4.640 0.001 0.000 0.195 154 D C 1.926 177.541 176.300 -1.141 0.000 0.989 154 D CA 0.824 54.332 54.000 -0.820 0.000 0.827 154 D CB -0.078 40.333 40.800 -0.647 0.000 0.966 154 D HN 0.043 nan 8.370 nan 0.000 0.456 155 L N 1.068 121.914 121.223 -0.629 0.000 2.046 155 L HA -0.173 4.168 4.340 0.001 0.000 0.208 155 L C 1.723 178.432 176.870 -0.268 0.000 1.077 155 L CA 1.638 56.234 54.840 -0.407 0.000 0.747 155 L CB -0.855 41.050 42.059 -0.256 0.000 0.896 155 L HN 0.001 nan 8.230 nan 0.000 0.432 156 D N -0.533 119.725 120.400 -0.236 0.000 2.144 156 D HA -0.180 4.460 4.640 0.001 0.000 0.200 156 D C 2.169 178.415 176.300 -0.090 0.000 0.978 156 D CA 0.885 54.811 54.000 -0.124 0.000 0.833 156 D CB 0.072 40.802 40.800 -0.117 0.000 0.961 156 D HN 0.234 nan 8.370 nan 0.000 0.470 157 K N -0.210 120.054 120.400 -0.226 0.000 2.057 157 K HA -0.129 4.191 4.320 0.001 0.000 0.207 157 K C 1.808 178.305 176.600 -0.172 0.000 1.049 157 K CA 0.927 57.122 56.287 -0.153 0.000 0.931 157 K CB -0.091 32.221 32.500 -0.315 0.000 0.714 157 K HN -0.018 nan 8.250 nan 0.000 0.440 158 F N 1.182 120.894 119.950 -0.397 0.000 2.186 158 F HA -0.119 4.408 4.527 0.000 0.000 0.299 158 F C 2.146 177.728 175.800 -0.364 0.000 1.090 158 F CA 0.386 57.959 58.000 -0.711 0.000 1.307 158 F CB -1.175 37.128 39.000 -1.161 0.000 1.019 158 F HN 0.070 nan 8.300 nan 0.000 0.489 159 L N -0.349 120.896 121.223 0.036 0.000 2.012 159 L HA -0.214 4.126 4.340 0.001 0.000 0.210 159 L C 2.285 179.255 176.870 0.167 0.000 1.073 159 L CA 1.786 56.679 54.840 0.087 0.000 0.748 159 L CB -1.198 40.927 42.059 0.111 0.000 0.891 159 L HN 0.320 nan 8.230 nan 0.000 0.431 160 W N -0.337 120.976 121.300 0.022 0.000 2.355 160 W HA -0.252 4.408 4.660 0.000 0.000 0.309 160 W C 2.205 178.877 176.519 0.254 0.000 1.206 160 W CA 1.549 58.950 57.345 0.093 0.000 1.284 160 W CB -0.751 28.739 29.460 0.049 0.000 1.145 160 W HN 0.166 nan 8.180 nan 0.000 0.502 161 F N 0.731 120.528 119.950 -0.256 0.000 2.095 161 F HA -0.207 4.320 4.527 0.000 0.000 0.298 161 F C 2.376 178.082 175.800 -0.156 0.000 1.104 161 F CA 1.472 59.263 58.000 -0.347 0.000 1.232 161 F CB -1.489 37.511 39.000 -0.000 0.000 0.987 161 F HN -0.084 nan 8.300 nan 0.000 0.475 162 I N -0.170 120.492 120.570 0.153 0.000 2.142 162 I HA -0.280 3.890 4.170 0.001 0.000 0.240 162 I C 2.283 178.417 176.117 0.028 0.000 1.078 162 I CA 1.417 62.751 61.300 0.057 0.000 1.343 162 I CB -0.529 37.457 38.000 -0.024 0.000 1.046 162 I HN 0.118 nan 8.210 nan 0.000 0.405 163 E N 0.382 120.616 120.200 0.056 0.000 2.118 163 E HA -0.183 4.167 4.350 0.001 0.000 0.195 163 E C 2.189 178.815 176.600 0.044 0.000 0.992 163 E CA 1.471 57.912 56.400 0.069 0.000 0.804 163 E CB -0.080 29.693 29.700 0.122 0.000 0.741 163 E HN 0.372 nan 8.360 nan 0.000 0.458 164 S N 0.768 116.464 115.700 -0.007 0.000 2.522 164 S HA 0.008 4.478 4.470 0.001 0.000 0.227 164 S C 1.288 175.846 174.600 -0.070 0.000 0.986 164 S CA 0.258 58.429 58.200 -0.048 0.000 0.929 164 S CB 0.019 63.101 63.200 -0.196 0.000 0.769 164 S HN 0.258 nan 8.310 nan 0.000 0.529 165 N N 0.902 119.561 118.700 -0.070 0.000 2.353 165 N HA 0.200 4.940 4.740 0.001 0.000 0.185 165 N C -0.007 175.490 175.510 -0.022 0.000 1.098 165 N CA 0.200 53.212 53.050 -0.065 0.000 0.872 165 N CB 0.322 38.758 38.487 -0.085 0.000 0.970 165 N HN 0.398 nan 8.380 nan 0.000 0.467 166 I N 1.863 122.433 120.570 -0.000 0.000 2.416 166 I HA 0.023 4.193 4.170 0.001 0.000 0.288 166 I C 0.990 177.116 176.117 0.015 0.000 1.051 166 I CA -0.105 61.204 61.300 0.016 0.000 1.375 166 I CB 0.815 38.832 38.000 0.028 0.000 1.407 166 I HN -0.098 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.209 120.200 0.015 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 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 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440