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 2wdv_1_K DATA FIRST_RESID 8 DATA SEQUENCE QRPVNLDLQT IRFPITAIAS ILHRVSGVIT FVAVGILLWL LGTSLSSPEG DATA SEQUENCE FEQASAIMGS FFVKFIMWGI LTALAYHVVV GIRHMMMDFG YLEETFEAGK DATA SEQUENCE RSAKISFVIT VVLSLLAGVL V 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.001 176.000 0.002 0.000 1.003 8 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 8 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 9 R N 2.214 122.716 120.500 0.002 0.000 2.543 9 R HA 0.440 4.780 4.340 -0.000 0.000 0.277 9 R C -1.749 174.552 176.300 0.003 0.000 1.074 9 R CA -0.917 55.184 56.100 0.002 0.000 1.076 9 R CB 0.346 30.647 30.300 0.002 0.000 0.993 9 R HN 0.411 nan 8.270 nan 0.000 0.459 10 P HA 0.237 nan 4.420 nan 0.000 0.285 10 P C -1.153 176.149 177.300 0.003 0.000 1.269 10 P CA -0.565 62.537 63.100 0.003 0.000 0.844 10 P CB 1.458 33.160 31.700 0.003 0.000 1.094 11 V N -0.802 119.115 119.914 0.005 0.000 2.962 11 V HA 0.595 4.715 4.120 -0.000 0.000 0.313 11 V C -0.702 175.395 176.094 0.005 0.000 1.099 11 V CA -1.033 61.270 62.300 0.004 0.000 0.971 11 V CB 1.971 33.798 31.823 0.006 0.000 1.028 11 V HN 0.579 nan 8.190 nan 0.000 0.430 12 N N 3.520 122.221 118.700 0.002 0.000 2.469 12 N HA 0.394 5.134 4.740 -0.000 0.000 0.239 12 N C -0.596 174.917 175.510 0.005 0.000 1.053 12 N CA -0.308 52.742 53.050 0.001 0.000 0.937 12 N CB 0.977 39.460 38.487 -0.006 0.000 1.163 12 N HN 0.759 nan 8.380 nan 0.000 0.509 13 L N 2.820 124.051 121.223 0.013 0.000 3.431 13 L HA 0.305 4.645 4.340 -0.000 0.000 0.316 13 L C -0.385 176.505 176.870 0.034 0.000 1.305 13 L CA -0.237 54.618 54.840 0.024 0.000 0.995 13 L CB -0.015 42.062 42.059 0.030 0.000 1.411 13 L HN 0.462 nan 8.230 nan 0.000 0.610 14 D N 0.668 121.082 120.400 0.023 0.000 2.398 14 D HA 0.017 4.657 4.640 -0.000 0.000 0.250 14 D C 1.483 177.807 176.300 0.039 0.000 1.287 14 D CA 0.246 54.264 54.000 0.028 0.000 0.992 14 D CB 0.417 41.227 40.800 0.016 0.000 1.071 14 D HN 0.284 nan 8.370 nan 0.000 0.514 15 L N 2.607 123.877 121.223 0.079 0.000 2.197 15 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 15 L C 2.364 179.313 176.870 0.132 0.000 1.095 15 L CA 1.141 56.070 54.840 0.148 0.000 0.764 15 L CB -0.265 41.916 42.059 0.204 0.000 0.897 15 L HN 0.444 nan 8.230 nan 0.000 0.436 16 Q N -0.750 119.101 119.800 0.084 0.000 2.291 16 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 16 Q C 1.850 177.866 176.000 0.027 0.000 0.970 16 Q CA 1.765 57.608 55.803 0.066 0.000 0.876 16 Q CB -0.119 28.649 28.738 0.049 0.000 0.935 16 Q HN 0.638 nan 8.270 nan 0.000 0.455 17 T N -2.398 112.155 114.554 -0.002 0.000 3.163 17 T HA 0.349 4.699 4.350 -0.000 0.000 0.252 17 T C 0.423 175.075 174.700 -0.080 0.000 1.056 17 T CA -0.141 61.941 62.100 -0.029 0.000 0.947 17 T CB -0.055 68.799 68.868 -0.023 0.000 1.016 17 T HN -0.034 nan 8.240 nan 0.000 0.554 18 I N 1.695 122.179 120.570 -0.143 0.000 2.465 18 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 18 I C -0.265 175.605 176.117 -0.411 0.000 1.014 18 I CA -1.393 59.724 61.300 -0.304 0.000 1.093 18 I CB 1.920 39.657 38.000 -0.438 0.000 1.267 18 I HN -0.122 nan 8.210 nan 0.000 0.431 19 R N 4.564 124.870 120.500 -0.322 0.000 2.442 19 R HA 0.351 4.691 4.340 -0.000 0.000 0.291 19 R C -1.278 174.815 176.300 -0.345 0.000 1.069 19 R CA -0.100 55.871 56.100 -0.214 0.000 1.022 19 R CB 0.082 30.328 30.300 -0.090 0.000 0.976 19 R HN 0.279 nan 8.270 nan 0.000 0.443 20 F N 4.203 124.186 119.950 0.055 0.000 2.427 20 F HA 0.363 4.890 4.527 -0.000 0.000 0.348 20 F C -1.249 174.609 175.800 0.096 0.000 1.125 20 F CA -2.267 55.775 58.000 0.069 0.000 0.989 20 F CB 1.073 40.114 39.000 0.068 0.000 1.165 20 F HN 0.382 nan 8.300 nan 0.000 0.442 21 P HA 0.194 nan 4.420 nan 0.000 0.275 21 P C 1.262 178.709 177.300 0.245 0.000 1.270 21 P CA -0.315 62.953 63.100 0.279 0.000 0.791 21 P CB 1.335 33.272 31.700 0.395 0.000 1.089 22 I N -0.112 120.564 120.570 0.175 0.000 2.353 22 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 22 I C 2.018 178.208 176.117 0.121 0.000 1.119 22 I CA 1.930 63.315 61.300 0.141 0.000 1.417 22 I CB -0.372 37.660 38.000 0.054 0.000 1.078 22 I HN 0.451 nan 8.210 nan 0.000 0.421 23 T N -0.424 114.184 114.554 0.092 0.000 2.759 23 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 23 T C 1.905 176.680 174.700 0.126 0.000 1.042 23 T CA 1.106 63.252 62.100 0.078 0.000 1.140 23 T CB -0.712 68.229 68.868 0.121 0.000 0.864 23 T HN 0.411 nan 8.240 nan 0.000 0.455 24 A N 1.980 124.906 122.820 0.177 0.000 1.855 24 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 24 A C 2.453 180.091 177.584 0.089 0.000 1.191 24 A CA 1.198 53.327 52.037 0.154 0.000 0.613 24 A CB -0.689 18.471 19.000 0.265 0.000 0.829 24 A HN 0.452 nan 8.150 nan 0.000 0.442 25 I N 0.187 120.828 120.570 0.118 0.000 2.163 25 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 25 I C 3.008 179.248 176.117 0.204 0.000 1.085 25 I CA 1.596 62.958 61.300 0.104 0.000 1.347 25 I CB -1.521 36.573 38.000 0.156 0.000 1.044 25 I HN 0.388 nan 8.210 nan 0.000 0.408 26 A N 0.016 123.032 122.820 0.326 0.000 1.927 26 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 26 A C 2.632 180.437 177.584 0.368 0.000 1.185 26 A CA 2.604 54.917 52.037 0.460 0.000 0.639 26 A CB -0.867 18.275 19.000 0.237 0.000 0.820 26 A HN 0.449 nan 8.150 nan 0.000 0.451 27 S N -1.063 114.769 115.700 0.219 0.000 2.362 27 S HA -0.093 4.376 4.470 -0.000 0.000 0.221 27 S C 1.900 176.618 174.600 0.197 0.000 1.032 27 S CA 1.128 59.451 58.200 0.204 0.000 0.973 27 S CB -0.409 62.870 63.200 0.131 0.000 0.849 27 S HN 0.562 nan 8.310 nan 0.000 0.465 28 I N 1.655 122.281 120.570 0.094 0.000 2.335 28 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 28 I C 1.876 178.019 176.117 0.043 0.000 1.129 28 I CA 1.346 62.663 61.300 0.029 0.000 1.402 28 I CB -0.263 37.684 38.000 -0.089 0.000 1.069 28 I HN 0.333 nan 8.210 nan 0.000 0.424 29 L N -0.403 120.859 121.223 0.064 0.000 2.056 29 L HA -0.242 4.098 4.340 -0.000 0.000 0.207 29 L C 2.604 179.554 176.870 0.133 0.000 1.078 29 L CA 1.737 56.557 54.840 -0.035 0.000 0.749 29 L CB -0.843 41.074 42.059 -0.237 0.000 0.901 29 L HN 0.379 nan 8.230 nan 0.000 0.433 30 H N 0.114 119.376 119.070 0.320 0.000 2.352 30 H HA -0.221 4.335 4.556 -0.000 0.000 0.299 30 H C 2.402 177.899 175.328 0.282 0.000 1.097 30 H CA 2.045 58.337 56.048 0.406 0.000 1.311 30 H CB 0.087 30.021 29.762 0.287 0.000 1.377 30 H HN 0.101 nan 8.280 nan 0.000 0.504 31 R N -0.216 120.391 120.500 0.178 0.000 2.070 31 R HA -0.109 4.231 4.340 -0.000 0.000 0.233 31 R C 2.145 178.439 176.300 -0.011 0.000 1.137 31 R CA 1.698 57.836 56.100 0.064 0.000 0.945 31 R CB -0.485 29.857 30.300 0.071 0.000 0.845 31 R HN 0.251 nan 8.270 nan 0.000 0.430 32 V N 1.313 121.218 119.914 -0.015 0.000 2.252 32 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 32 V C 2.513 178.555 176.094 -0.086 0.000 1.056 32 V CA 2.260 64.525 62.300 -0.058 0.000 1.022 32 V CB -0.690 31.084 31.823 -0.082 0.000 0.641 32 V HN 0.691 nan 8.190 nan 0.000 0.445 33 S N 0.643 116.297 115.700 -0.076 0.000 2.400 33 S HA -0.122 4.347 4.470 -0.000 0.000 0.232 33 S C 2.040 176.512 174.600 -0.214 0.000 1.025 33 S CA 1.522 59.671 58.200 -0.085 0.000 0.993 33 S CB -0.875 62.374 63.200 0.083 0.000 0.808 33 S HN 0.579 nan 8.310 nan 0.000 0.478 34 G N 1.299 109.915 108.800 -0.306 0.000 2.404 34 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.215 34 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.215 34 G C 1.446 176.197 174.900 -0.248 0.000 1.174 34 G CA 0.880 45.641 45.100 -0.566 0.000 0.780 34 G HN 0.475 nan 8.290 nan 0.000 0.537 35 V N 1.215 121.055 119.914 -0.125 0.000 2.295 35 V HA -0.156 3.963 4.120 -0.000 0.000 0.246 35 V C 2.789 178.894 176.094 0.018 0.000 1.049 35 V CA 1.492 63.781 62.300 -0.018 0.000 1.024 35 V CB -0.428 31.384 31.823 -0.017 0.000 0.648 35 V HN 0.383 nan 8.190 nan 0.000 0.447 36 I N 0.071 120.606 120.570 -0.058 0.000 2.091 36 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 36 I C 2.570 178.634 176.117 -0.088 0.000 1.061 36 I CA 2.226 63.478 61.300 -0.081 0.000 1.317 36 I CB -0.761 37.168 38.000 -0.118 0.000 1.031 36 I HN 0.304 nan 8.210 nan 0.000 0.401 37 T N 0.914 115.396 114.554 -0.119 0.000 2.803 37 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 37 T C 1.592 176.264 174.700 -0.047 0.000 1.052 37 T CA 1.477 63.508 62.100 -0.115 0.000 1.136 37 T CB -0.444 68.314 68.868 -0.183 0.000 0.864 37 T HN 0.326 nan 8.240 nan 0.000 0.467 38 F N 2.122 121.982 119.950 -0.151 0.000 2.069 38 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 38 F C 2.154 177.907 175.800 -0.080 0.000 1.113 38 F CA 0.887 58.823 58.000 -0.106 0.000 1.214 38 F CB -0.791 38.148 39.000 -0.101 0.000 0.978 38 F HN -0.051 nan 8.300 nan 0.000 0.474 39 V N 0.852 120.540 119.914 -0.376 0.000 2.490 39 V HA -0.258 3.861 4.120 -0.000 0.000 0.250 39 V C 2.793 178.728 176.094 -0.265 0.000 1.061 39 V CA 1.589 63.645 62.300 -0.406 0.000 1.064 39 V CB -1.715 29.980 31.823 -0.212 0.000 0.670 39 V HN 0.530 nan 8.190 nan 0.000 0.461 40 A N -0.048 122.664 122.820 -0.180 0.000 1.933 40 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 40 A C 2.396 179.915 177.584 -0.108 0.000 1.175 40 A CA 1.947 53.906 52.037 -0.129 0.000 0.628 40 A CB -0.617 18.315 19.000 -0.113 0.000 0.814 40 A HN 0.345 nan 8.150 nan 0.000 0.444 41 V N -0.031 119.811 119.914 -0.120 0.000 2.332 41 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 41 V C 2.809 178.858 176.094 -0.074 0.000 1.055 41 V CA 2.006 64.259 62.300 -0.078 0.000 1.038 41 V CB -1.481 30.309 31.823 -0.055 0.000 0.651 41 V HN 0.610 nan 8.190 nan 0.000 0.450 42 G N -0.190 108.526 108.800 -0.140 0.000 2.421 42 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 42 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 42 G C 1.590 176.482 174.900 -0.012 0.000 1.171 42 G CA 1.086 46.125 45.100 -0.102 0.000 0.775 42 G HN 0.470 nan 8.290 nan 0.000 0.543 43 I N 0.459 121.010 120.570 -0.033 0.000 2.127 43 I HA -0.183 3.987 4.170 -0.000 0.000 0.241 43 I C 2.783 178.985 176.117 0.143 0.000 1.075 43 I CA 0.865 62.207 61.300 0.069 0.000 1.334 43 I CB -0.267 37.732 38.000 -0.003 0.000 1.040 43 I HN 0.120 nan 8.210 nan 0.000 0.405 44 L N 0.055 121.305 121.223 0.044 0.000 2.081 44 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 44 L C 2.572 179.465 176.870 0.038 0.000 1.080 44 L CA 1.419 56.274 54.840 0.026 0.000 0.754 44 L CB -0.527 41.526 42.059 -0.009 0.000 0.893 44 L HN 0.338 nan 8.230 nan 0.000 0.433 45 L N -1.415 119.841 121.223 0.055 0.000 2.027 45 L HA -0.248 4.092 4.340 -0.000 0.000 0.206 45 L C 2.482 179.408 176.870 0.093 0.000 1.074 45 L CA 1.558 56.432 54.840 0.056 0.000 0.745 45 L CB -0.535 41.553 42.059 0.050 0.000 0.898 45 L HN 0.437 nan 8.230 nan 0.000 0.433 46 W N 0.624 121.898 121.300 -0.044 0.000 2.338 46 W HA -0.285 4.375 4.660 -0.000 0.000 0.304 46 W C 2.207 178.707 176.519 -0.031 0.000 1.212 46 W CA 1.651 58.974 57.345 -0.037 0.000 1.264 46 W CB -0.318 29.115 29.460 -0.044 0.000 1.142 46 W HN 0.057 nan 8.180 nan 0.000 0.512 47 L N 0.534 121.622 121.223 -0.225 0.000 2.017 47 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 47 L C 2.546 179.252 176.870 -0.274 0.000 1.073 47 L CA 2.098 56.688 54.840 -0.416 0.000 0.745 47 L CB -1.269 40.669 42.059 -0.200 0.000 0.894 47 L HN 0.176 nan 8.230 nan 0.000 0.432 48 L N -0.374 120.769 121.223 -0.134 0.000 2.042 48 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 48 L C 2.272 179.092 176.870 -0.082 0.000 1.076 48 L CA 2.163 56.955 54.840 -0.080 0.000 0.749 48 L CB -1.269 40.772 42.059 -0.032 0.000 0.893 48 L HN 0.302 nan 8.230 nan 0.000 0.432 49 G N -2.175 106.569 108.800 -0.093 0.000 2.422 49 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 49 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 49 G C 1.471 176.306 174.900 -0.107 0.000 1.146 49 G CA 1.078 46.137 45.100 -0.068 0.000 0.769 49 G HN 0.416 nan 8.290 nan 0.000 0.547 50 T N 1.317 115.735 114.554 -0.227 0.000 2.708 50 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 50 T C 2.732 177.359 174.700 -0.122 0.000 1.037 50 T CA 1.951 63.910 62.100 -0.235 0.000 1.146 50 T CB -0.366 68.232 68.868 -0.450 0.000 0.865 50 T HN 0.513 nan 8.240 nan 0.000 0.435 51 S N 0.348 115.983 115.700 -0.109 0.000 2.603 51 S HA 0.176 4.646 4.470 -0.000 0.000 0.229 51 S C 1.468 176.141 174.600 0.123 0.000 0.972 51 S CA 0.353 58.563 58.200 0.017 0.000 0.935 51 S CB -0.411 62.773 63.200 -0.027 0.000 0.769 51 S HN 0.452 nan 8.310 nan 0.000 0.536 52 L N 0.766 122.013 121.223 0.041 0.000 2.878 52 L HA 0.209 4.549 4.340 -0.000 0.000 0.253 52 L C 2.226 179.107 176.870 0.017 0.000 1.135 52 L CA 0.593 55.455 54.840 0.036 0.000 0.943 52 L CB 0.077 42.147 42.059 0.018 0.000 1.307 52 L HN 0.413 nan 8.230 nan 0.000 0.545 53 S N -0.667 115.039 115.700 0.009 0.000 2.453 53 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 53 S C 0.806 175.412 174.600 0.009 0.000 1.005 53 S CA 0.407 58.609 58.200 0.005 0.000 0.949 53 S CB -0.105 63.093 63.200 -0.003 0.000 0.774 53 S HN 0.435 nan 8.310 nan 0.000 0.510 54 S N -0.689 115.023 115.700 0.019 0.000 2.615 54 S HA 0.489 4.959 4.470 -0.000 0.000 0.268 54 S C -3.064 171.556 174.600 0.034 0.000 1.146 54 S CA -1.021 57.189 58.200 0.017 0.000 0.818 54 S CB 0.800 64.009 63.200 0.015 0.000 1.111 54 S HN -0.015 nan 8.310 nan 0.000 0.465 55 P HA 0.034 nan 4.420 nan 0.000 0.220 55 P C 1.079 178.429 177.300 0.083 0.000 1.148 55 P CA 1.155 64.262 63.100 0.012 0.000 0.803 55 P CB 0.133 31.824 31.700 -0.014 0.000 0.782 56 E N -0.521 119.717 120.200 0.063 0.000 2.190 56 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 56 E C 2.140 178.775 176.600 0.059 0.000 0.978 56 E CA 0.665 57.102 56.400 0.062 0.000 0.839 56 E CB -0.662 29.059 29.700 0.034 0.000 0.787 56 E HN 0.100 nan 8.360 nan 0.000 0.473 57 G N 0.975 109.806 108.800 0.051 0.000 2.446 57 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 57 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 57 G C 1.350 176.267 174.900 0.028 0.000 1.168 57 G CA 0.754 45.864 45.100 0.018 0.000 0.771 57 G HN 0.395 nan 8.290 nan 0.000 0.551 58 F N 1.458 121.373 119.950 -0.060 0.000 2.095 58 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 58 F C 2.670 178.440 175.800 -0.049 0.000 1.104 58 F CA 2.131 60.096 58.000 -0.059 0.000 1.232 58 F CB -0.087 38.887 39.000 -0.044 0.000 0.987 58 F HN 0.230 nan 8.300 nan 0.000 0.475 59 E N -0.201 120.126 120.200 0.211 0.000 2.097 59 E HA -0.340 4.010 4.350 -0.000 0.000 0.196 59 E C 2.210 178.769 176.600 -0.069 0.000 1.000 59 E CA 1.641 58.090 56.400 0.081 0.000 0.804 59 E CB -0.355 29.412 29.700 0.110 0.000 0.740 59 E HN 0.614 nan 8.360 nan 0.000 0.454 60 Q N 0.149 119.911 119.800 -0.063 0.000 2.119 60 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 60 Q C 2.119 178.025 176.000 -0.156 0.000 0.972 60 Q CA 1.198 56.951 55.803 -0.084 0.000 0.847 60 Q CB -0.068 28.634 28.738 -0.061 0.000 0.903 60 Q HN 0.231 nan 8.270 nan 0.000 0.433 61 A N 0.172 122.849 122.820 -0.238 0.000 1.933 61 A HA -0.178 4.141 4.320 -0.000 0.000 0.218 61 A C 2.216 179.606 177.584 -0.323 0.000 1.175 61 A CA 1.799 53.649 52.037 -0.311 0.000 0.628 61 A CB -0.578 18.203 19.000 -0.366 0.000 0.814 61 A HN 0.451 nan 8.150 nan 0.000 0.444 62 S N 0.228 115.678 115.700 -0.416 0.000 2.368 62 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 62 S C 2.257 176.760 174.600 -0.162 0.000 1.030 62 S CA 1.217 59.218 58.200 -0.332 0.000 0.999 62 S CB -0.490 62.511 63.200 -0.331 0.000 0.844 62 S HN 0.810 nan 8.310 nan 0.000 0.459 63 A N 1.539 124.285 122.820 -0.123 0.000 1.898 63 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 63 A C 2.085 179.643 177.584 -0.043 0.000 1.181 63 A CA 1.014 53.016 52.037 -0.058 0.000 0.620 63 A CB -0.705 18.273 19.000 -0.036 0.000 0.819 63 A HN 0.466 nan 8.150 nan 0.000 0.442 64 I N -0.600 119.928 120.570 -0.069 0.000 2.264 64 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 64 I C 2.389 178.486 176.117 -0.033 0.000 1.111 64 I CA 1.086 62.361 61.300 -0.042 0.000 1.382 64 I CB -0.266 37.686 38.000 -0.081 0.000 1.060 64 I HN 0.255 nan 8.210 nan 0.000 0.418 65 M N 0.246 119.805 119.600 -0.068 0.000 2.374 65 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 65 M C 2.290 178.588 176.300 -0.003 0.000 1.067 65 M CA 1.215 56.487 55.300 -0.046 0.000 1.103 65 M CB -1.533 31.020 32.600 -0.079 0.000 1.402 65 M HN 0.307 nan 8.290 nan 0.000 0.444 66 G N -0.475 108.326 108.800 0.002 0.000 2.408 66 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 66 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 66 G C 0.841 175.787 174.900 0.078 0.000 1.150 66 G CA 0.535 45.655 45.100 0.033 0.000 0.776 66 G HN 0.513 nan 8.290 nan 0.000 0.542 67 S N 0.026 115.776 115.700 0.083 0.000 2.626 67 S HA -0.013 4.457 4.470 -0.000 0.000 0.303 67 S C 1.192 175.900 174.600 0.180 0.000 1.256 67 S CA -0.256 58.024 58.200 0.134 0.000 1.069 67 S CB 0.045 63.322 63.200 0.128 0.000 0.807 67 S HN 0.359 nan 8.310 nan 0.000 0.500 68 F N 7.025 127.038 119.950 0.104 0.000 2.095 68 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 68 F C 1.433 177.349 175.800 0.194 0.000 1.104 68 F CA 1.858 59.927 58.000 0.115 0.000 1.232 68 F CB -0.890 38.158 39.000 0.081 0.000 0.987 68 F HN 0.780 nan 8.300 nan 0.000 0.475 69 F N 0.741 120.480 119.950 -0.351 0.000 2.126 69 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 69 F C 2.125 177.851 175.800 -0.123 0.000 1.096 69 F CA 1.849 59.622 58.000 -0.379 0.000 1.255 69 F CB -0.994 37.902 39.000 -0.172 0.000 0.997 69 F HN -0.095 nan 8.300 nan 0.000 0.479 70 V N 0.431 120.238 119.914 -0.178 0.000 2.358 70 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 70 V C 2.379 178.403 176.094 -0.118 0.000 1.047 70 V CA 2.151 64.334 62.300 -0.196 0.000 1.035 70 V CB -0.623 31.170 31.823 -0.050 0.000 0.658 70 V HN 0.256 nan 8.190 nan 0.000 0.452 71 K N -0.619 119.770 120.400 -0.019 0.000 2.103 71 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 71 K C 2.033 178.694 176.600 0.101 0.000 1.048 71 K CA 1.945 58.270 56.287 0.063 0.000 0.930 71 K CB -0.354 32.235 32.500 0.149 0.000 0.716 71 K HN 0.468 nan 8.250 nan 0.000 0.444 72 F N 1.705 121.585 119.950 -0.116 0.000 2.084 72 F HA -0.141 4.386 4.527 -0.000 0.000 0.296 72 F C 1.861 177.685 175.800 0.041 0.000 1.111 72 F CA 1.269 59.242 58.000 -0.044 0.000 1.224 72 F CB -0.247 38.598 39.000 -0.259 0.000 0.991 72 F HN -0.125 nan 8.300 nan 0.000 0.471 73 I N -0.083 120.314 120.570 -0.288 0.000 2.151 73 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 73 I C 2.478 178.440 176.117 -0.258 0.000 1.080 73 I CA 1.863 62.941 61.300 -0.370 0.000 1.339 73 I CB -0.500 37.267 38.000 -0.388 0.000 1.039 73 I HN 0.324 nan 8.210 nan 0.000 0.409 74 M N 0.366 119.878 119.600 -0.148 0.000 2.108 74 M HA -0.268 4.212 4.480 -0.000 0.000 0.261 74 M C 2.026 178.296 176.300 -0.051 0.000 1.066 74 M CA 1.938 57.189 55.300 -0.081 0.000 1.107 74 M CB -0.791 31.794 32.600 -0.027 0.000 1.356 74 M HN 0.408 nan 8.290 nan 0.000 0.406 75 W N 0.178 121.364 121.300 -0.189 0.000 2.358 75 W HA 0.029 4.689 4.660 -0.000 0.000 0.303 75 W C 1.953 178.347 176.519 -0.209 0.000 1.208 75 W CA 2.195 59.446 57.345 -0.156 0.000 1.274 75 W CB -1.068 28.325 29.460 -0.112 0.000 1.138 75 W HN 0.254 nan 8.180 nan 0.000 0.515 76 G N 1.183 109.656 108.800 -0.545 0.000 2.433 76 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 76 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 76 G C 1.573 176.140 174.900 -0.555 0.000 1.186 76 G CA 1.597 46.199 45.100 -0.831 0.000 0.779 76 G HN 0.378 nan 8.290 nan 0.000 0.543 77 I N 0.403 120.755 120.570 -0.363 0.000 2.113 77 I HA -0.225 3.944 4.170 -0.000 0.000 0.242 77 I C 2.709 178.684 176.117 -0.237 0.000 1.064 77 I CA 1.062 62.212 61.300 -0.251 0.000 1.320 77 I CB -0.217 37.677 38.000 -0.177 0.000 1.028 77 I HN 0.130 nan 8.210 nan 0.000 0.406 78 L N -0.320 120.758 121.223 -0.243 0.000 2.275 78 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 78 L C 2.443 179.164 176.870 -0.248 0.000 1.119 78 L CA 1.100 55.826 54.840 -0.190 0.000 0.790 78 L CB -0.659 41.327 42.059 -0.122 0.000 0.919 78 L HN 0.249 nan 8.230 nan 0.000 0.443 79 T N -0.462 113.817 114.554 -0.459 0.000 2.851 79 T HA -0.051 4.299 4.350 -0.000 0.000 0.262 79 T C 2.088 176.649 174.700 -0.232 0.000 1.043 79 T CA 1.082 62.916 62.100 -0.443 0.000 1.140 79 T CB -0.108 68.248 68.868 -0.854 0.000 0.872 79 T HN 0.410 nan 8.240 nan 0.000 0.446 80 A N 1.537 124.203 122.820 -0.256 0.000 1.883 80 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 80 A C 2.236 179.814 177.584 -0.010 0.000 1.186 80 A CA 1.475 53.432 52.037 -0.133 0.000 0.624 80 A CB -0.924 17.970 19.000 -0.177 0.000 0.822 80 A HN 0.397 nan 8.150 nan 0.000 0.444 81 L N -0.301 120.894 121.223 -0.048 0.000 2.017 81 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 81 L C 2.750 179.660 176.870 0.066 0.000 1.073 81 L CA 2.251 57.098 54.840 0.013 0.000 0.745 81 L CB -0.914 41.131 42.059 -0.023 0.000 0.894 81 L HN 0.372 nan 8.230 nan 0.000 0.432 82 A N -1.244 121.592 122.820 0.026 0.000 1.892 82 A HA -0.345 3.975 4.320 -0.000 0.000 0.218 82 A C 2.347 179.988 177.584 0.095 0.000 1.188 82 A CA 2.236 54.300 52.037 0.044 0.000 0.631 82 A CB -1.383 17.626 19.000 0.015 0.000 0.822 82 A HN 0.656 nan 8.150 nan 0.000 0.447 83 Y N -0.595 119.713 120.300 0.014 0.000 2.114 83 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 83 Y C 2.457 178.442 175.900 0.141 0.000 1.143 83 Y CA 2.514 60.653 58.100 0.065 0.000 1.135 83 Y CB -0.594 37.883 38.460 0.028 0.000 0.980 83 Y HN 0.580 nan 8.280 nan 0.000 0.499 84 H N -0.562 118.649 119.070 0.235 0.000 2.289 84 H HA -0.212 4.344 4.556 -0.000 0.000 0.296 84 H C 2.152 177.559 175.328 0.131 0.000 1.091 84 H CA 2.825 58.958 56.048 0.141 0.000 1.274 84 H CB -0.610 29.145 29.762 -0.011 0.000 1.364 84 H HN 0.249 nan 8.280 nan 0.000 0.490 85 V N -0.562 119.416 119.914 0.107 0.000 2.295 85 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 85 V C 2.619 178.685 176.094 -0.046 0.000 1.049 85 V CA 1.616 63.931 62.300 0.025 0.000 1.024 85 V CB -0.659 31.191 31.823 0.046 0.000 0.648 85 V HN 0.325 nan 8.190 nan 0.000 0.447 86 V N -0.242 119.631 119.914 -0.068 0.000 2.261 86 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 86 V C 2.409 178.395 176.094 -0.180 0.000 1.047 86 V CA 2.043 64.277 62.300 -0.110 0.000 1.015 86 V CB -0.507 31.255 31.823 -0.102 0.000 0.642 86 V HN 0.408 nan 8.190 nan 0.000 0.446 87 V N 0.951 120.691 119.914 -0.290 0.000 2.594 87 V HA -0.144 3.976 4.120 -0.000 0.000 0.253 87 V C 2.565 178.456 176.094 -0.339 0.000 1.069 87 V CA 1.915 64.010 62.300 -0.342 0.000 1.082 87 V CB -1.335 30.202 31.823 -0.476 0.000 0.680 87 V HN 0.627 nan 8.190 nan 0.000 0.469 88 G N -0.069 108.572 108.800 -0.265 0.000 2.408 88 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 88 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 88 G C 1.553 176.350 174.900 -0.171 0.000 1.150 88 G CA 0.765 45.712 45.100 -0.254 0.000 0.776 88 G HN 0.501 nan 8.290 nan 0.000 0.542 89 I N 0.238 120.728 120.570 -0.133 0.000 2.315 89 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 89 I C 2.795 178.842 176.117 -0.116 0.000 1.117 89 I CA 0.948 62.184 61.300 -0.105 0.000 1.404 89 I CB -0.202 37.758 38.000 -0.068 0.000 1.071 89 I HN 0.150 nan 8.210 nan 0.000 0.419 90 R N 0.396 120.816 120.500 -0.134 0.000 2.080 90 R HA -0.263 4.077 4.340 -0.000 0.000 0.236 90 R C 2.604 178.816 176.300 -0.146 0.000 1.137 90 R CA 1.800 57.816 56.100 -0.140 0.000 0.943 90 R CB -0.566 29.629 30.300 -0.175 0.000 0.846 90 R HN 0.357 nan 8.270 nan 0.000 0.431 91 H N 0.679 119.595 119.070 -0.257 0.000 2.289 91 H HA -0.144 4.411 4.556 -0.000 0.000 0.296 91 H C 2.099 177.263 175.328 -0.273 0.000 1.091 91 H CA 2.427 58.321 56.048 -0.256 0.000 1.274 91 H CB -0.224 29.350 29.762 -0.312 0.000 1.364 91 H HN 0.292 nan 8.280 nan 0.000 0.490 92 M N -0.597 118.917 119.600 -0.143 0.000 2.279 92 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 92 M C 2.525 178.478 176.300 -0.577 0.000 1.062 92 M CA 1.206 56.252 55.300 -0.425 0.000 1.099 92 M CB -0.117 32.233 32.600 -0.416 0.000 1.394 92 M HN 0.244 nan 8.290 nan 0.000 0.426 93 M N -0.958 118.488 119.600 -0.258 0.000 2.319 93 M HA -0.130 4.350 4.480 -0.000 0.000 0.265 93 M C 2.081 178.324 176.300 -0.095 0.000 1.068 93 M CA 1.300 56.550 55.300 -0.084 0.000 1.118 93 M CB -0.159 32.462 32.600 0.036 0.000 1.395 93 M HN 0.295 nan 8.290 nan 0.000 0.435 94 M N -0.212 119.303 119.600 -0.141 0.000 2.254 94 M HA -0.164 4.316 4.480 -0.000 0.000 0.265 94 M C 1.101 177.330 176.300 -0.118 0.000 1.066 94 M CA 1.145 56.372 55.300 -0.121 0.000 1.123 94 M CB -0.273 32.233 32.600 -0.157 0.000 1.388 94 M HN 0.107 nan 8.290 nan 0.000 0.425 95 D N -0.107 120.185 120.400 -0.180 0.000 2.264 95 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 95 D C 1.082 177.425 176.300 0.071 0.000 0.966 95 D CA 1.182 55.113 54.000 -0.115 0.000 0.864 95 D CB 0.039 40.724 40.800 -0.193 0.000 0.933 95 D HN 0.283 nan 8.370 nan 0.000 0.499 96 F N -0.712 119.132 119.950 -0.176 0.000 2.664 96 F HA 0.353 4.880 4.527 -0.000 0.000 0.303 96 F C 1.920 177.407 175.800 -0.522 0.000 1.092 96 F CA -0.337 57.449 58.000 -0.356 0.000 1.305 96 F CB 0.031 38.749 39.000 -0.471 0.000 1.054 96 F HN -0.027 nan 8.300 nan 0.000 0.565 97 G N -0.583 108.122 108.800 -0.159 0.000 2.179 97 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.260 97 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.260 97 G C 0.954 175.810 174.900 -0.073 0.000 0.977 97 G CA 0.441 45.464 45.100 -0.128 0.000 0.641 97 G HN 0.315 nan 8.290 nan 0.000 0.533 98 Y N -0.213 120.118 120.300 0.052 0.000 2.314 98 Y HA 0.378 4.928 4.550 -0.000 0.000 0.293 98 Y C 1.932 177.825 175.900 -0.011 0.000 1.129 98 Y CA 0.554 58.668 58.100 0.024 0.000 1.201 98 Y CB 0.021 38.501 38.460 0.033 0.000 0.999 98 Y HN 0.301 nan 8.280 nan 0.000 0.541 99 L N 0.682 121.965 121.223 0.100 0.000 2.322 99 L HA 0.274 4.614 4.340 -0.000 0.000 0.281 99 L C 0.144 177.010 176.870 -0.006 0.000 1.014 99 L CA -0.682 54.173 54.840 0.024 0.000 0.815 99 L CB 1.730 43.776 42.059 -0.022 0.000 1.247 99 L HN -0.002 nan 8.230 nan 0.000 0.421 100 E N 1.917 122.112 120.200 -0.008 0.000 2.398 100 E HA -0.006 4.344 4.350 -0.000 0.000 0.263 100 E C -0.358 176.227 176.600 -0.024 0.000 1.046 100 E CA 0.130 56.523 56.400 -0.012 0.000 0.908 100 E CB 0.759 30.455 29.700 -0.007 0.000 0.963 100 E HN 0.502 nan 8.360 nan 0.000 0.431 101 E N 1.421 121.612 120.200 -0.015 0.000 2.338 101 E HA 0.038 4.388 4.350 -0.000 0.000 0.231 101 E C -0.375 176.235 176.600 0.016 0.000 1.231 101 E CA -0.191 56.202 56.400 -0.012 0.000 1.490 101 E CB 0.312 30.002 29.700 -0.016 0.000 1.360 101 E HN 0.389 nan 8.360 nan 0.000 0.435 102 T N -2.893 111.674 114.554 0.021 0.000 2.934 102 T HA 0.173 4.523 4.350 -0.000 0.000 0.283 102 T C 0.654 175.413 174.700 0.098 0.000 1.005 102 T CA -0.795 61.339 62.100 0.056 0.000 1.041 102 T CB 1.079 69.969 68.868 0.037 0.000 1.042 102 T HN 0.040 nan 8.240 nan 0.000 0.505 103 F N 1.224 121.158 119.950 -0.027 0.000 2.234 103 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 103 F C 2.097 177.880 175.800 -0.029 0.000 1.087 103 F CA 1.225 59.209 58.000 -0.027 0.000 1.340 103 F CB -0.445 38.545 39.000 -0.017 0.000 1.031 103 F HN 0.614 nan 8.300 nan 0.000 0.500 104 E N 0.705 120.870 120.200 -0.058 0.000 2.005 104 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 104 E C 2.460 178.954 176.600 -0.177 0.000 1.010 104 E CA 1.531 57.840 56.400 -0.151 0.000 0.825 104 E CB -1.270 28.398 29.700 -0.054 0.000 0.769 104 E HN 0.360 nan 8.360 nan 0.000 0.456 105 A N 0.985 123.744 122.820 -0.102 0.000 2.076 105 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 105 A C 2.372 179.877 177.584 -0.131 0.000 1.160 105 A CA 1.949 53.928 52.037 -0.098 0.000 0.653 105 A CB -0.994 17.972 19.000 -0.057 0.000 0.801 105 A HN 0.333 nan 8.150 nan 0.000 0.455 106 G N -0.223 108.489 108.800 -0.148 0.000 2.433 106 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 106 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 106 G C 1.678 176.431 174.900 -0.245 0.000 1.186 106 G CA 1.007 46.008 45.100 -0.166 0.000 0.779 106 G HN 0.550 nan 8.290 nan 0.000 0.543 107 K N -0.145 120.036 120.400 -0.364 0.000 2.057 107 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 107 K C 2.616 179.060 176.600 -0.260 0.000 1.049 107 K CA 0.971 57.045 56.287 -0.353 0.000 0.931 107 K CB -0.126 32.111 32.500 -0.438 0.000 0.714 107 K HN 0.143 nan 8.250 nan 0.000 0.440 108 R N 0.859 121.230 120.500 -0.215 0.000 2.075 108 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 108 R C 2.479 178.680 176.300 -0.165 0.000 1.126 108 R CA 1.926 57.928 56.100 -0.162 0.000 0.963 108 R CB -0.051 30.175 30.300 -0.122 0.000 0.858 108 R HN 0.239 nan 8.270 nan 0.000 0.435 109 S N -0.240 115.358 115.700 -0.170 0.000 2.406 109 S HA -0.019 4.451 4.470 -0.000 0.000 0.228 109 S C 2.135 176.594 174.600 -0.235 0.000 1.020 109 S CA 0.715 58.814 58.200 -0.169 0.000 0.965 109 S CB -0.102 63.011 63.200 -0.145 0.000 0.798 109 S HN 0.393 nan 8.310 nan 0.000 0.488 110 A N 2.333 124.972 122.820 -0.303 0.000 1.902 110 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 110 A C 2.277 179.419 177.584 -0.738 0.000 1.181 110 A CA 1.629 53.375 52.037 -0.485 0.000 0.623 110 A CB -0.595 18.135 19.000 -0.450 0.000 0.818 110 A HN 0.562 nan 8.150 nan 0.000 0.443 111 K N -0.636 119.470 120.400 -0.490 0.000 2.057 111 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 111 K C 1.738 178.238 176.600 -0.167 0.000 1.050 111 K CA 1.406 57.489 56.287 -0.340 0.000 0.935 111 K CB -0.310 32.091 32.500 -0.165 0.000 0.715 111 K HN 0.515 nan 8.250 nan 0.000 0.439 112 I N 0.910 121.393 120.570 -0.145 0.000 2.454 112 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 112 I C 2.035 178.118 176.117 -0.056 0.000 1.156 112 I CA 0.911 62.166 61.300 -0.075 0.000 1.433 112 I CB -0.088 37.867 38.000 -0.076 0.000 1.082 112 I HN 0.072 nan 8.210 nan 0.000 0.432 113 S N 0.474 116.103 115.700 -0.119 0.000 2.355 113 S HA -0.097 4.373 4.470 -0.000 0.000 0.222 113 S C 1.833 176.514 174.600 0.135 0.000 1.031 113 S CA 1.131 59.290 58.200 -0.067 0.000 0.993 113 S CB -0.277 62.821 63.200 -0.170 0.000 0.859 113 S HN 0.267 nan 8.310 nan 0.000 0.453 114 F N 1.624 121.584 119.950 0.017 0.000 2.134 114 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 114 F C 2.451 178.290 175.800 0.065 0.000 1.097 114 F CA -0.133 57.918 58.000 0.085 0.000 1.264 114 F CB -1.485 37.571 39.000 0.094 0.000 1.001 114 F HN 0.013 nan 8.300 nan 0.000 0.479 115 V N 0.504 120.556 119.914 0.231 0.000 2.295 115 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 115 V C 2.461 178.617 176.094 0.104 0.000 1.049 115 V CA 1.688 64.070 62.300 0.137 0.000 1.024 115 V CB -0.652 31.222 31.823 0.084 0.000 0.648 115 V HN 0.229 nan 8.190 nan 0.000 0.447 116 I N -0.165 120.452 120.570 0.079 0.000 2.423 116 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 116 I C 2.427 178.587 176.117 0.073 0.000 1.151 116 I CA 1.651 62.984 61.300 0.055 0.000 1.421 116 I CB -0.526 37.487 38.000 0.021 0.000 1.079 116 I HN 0.328 nan 8.210 nan 0.000 0.431 117 T N 0.096 114.717 114.554 0.111 0.000 2.851 117 T HA -0.069 4.281 4.350 -0.000 0.000 0.262 117 T C 2.048 176.821 174.700 0.121 0.000 1.043 117 T CA 0.929 63.106 62.100 0.128 0.000 1.140 117 T CB -0.081 68.919 68.868 0.221 0.000 0.872 117 T HN 0.071 nan 8.240 nan 0.000 0.446 118 V N 1.442 121.434 119.914 0.131 0.000 2.287 118 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 118 V C 2.646 178.810 176.094 0.116 0.000 1.053 118 V CA 1.412 63.786 62.300 0.124 0.000 1.027 118 V CB -0.692 31.201 31.823 0.117 0.000 0.646 118 V HN 0.295 nan 8.190 nan 0.000 0.447 119 V N -0.225 119.746 119.914 0.096 0.000 2.282 119 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 119 V C 2.255 178.398 176.094 0.083 0.000 1.057 119 V CA 2.276 64.624 62.300 0.080 0.000 1.032 119 V CB -0.516 31.344 31.823 0.061 0.000 0.645 119 V HN 0.466 nan 8.190 nan 0.000 0.447 120 L N -0.616 120.654 121.223 0.077 0.000 2.217 120 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 120 L C 2.619 179.542 176.870 0.088 0.000 1.107 120 L CA 1.469 56.351 54.840 0.069 0.000 0.783 120 L CB -0.559 41.530 42.059 0.049 0.000 0.919 120 L HN 0.365 nan 8.230 nan 0.000 0.442 121 S N 0.141 115.907 115.700 0.111 0.000 2.402 121 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 121 S C 1.946 176.745 174.600 0.330 0.000 1.021 121 S CA 0.914 59.213 58.200 0.166 0.000 0.974 121 S CB -0.014 63.291 63.200 0.176 0.000 0.800 121 S HN 0.295 nan 8.310 nan 0.000 0.484 122 L N 0.704 122.064 121.223 0.229 0.000 2.044 122 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 122 L C 2.354 179.311 176.870 0.146 0.000 1.075 122 L CA 0.919 55.869 54.840 0.184 0.000 0.747 122 L CB -0.650 41.481 42.059 0.119 0.000 0.903 122 L HN 0.292 nan 8.230 nan 0.000 0.435 123 L N 0.084 121.377 121.223 0.115 0.000 2.187 123 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 123 L C 2.825 179.758 176.870 0.105 0.000 1.100 123 L CA 1.098 55.992 54.840 0.090 0.000 0.765 123 L CB -0.695 41.405 42.059 0.068 0.000 0.904 123 L HN 0.267 nan 8.230 nan 0.000 0.437 124 A N 0.070 122.975 122.820 0.142 0.000 1.929 124 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 124 A C 2.422 180.155 177.584 0.248 0.000 1.176 124 A CA 1.370 53.503 52.037 0.161 0.000 0.628 124 A CB -1.059 18.014 19.000 0.121 0.000 0.816 124 A HN 0.408 nan 8.150 nan 0.000 0.444 125 G N -0.326 108.671 108.800 0.328 0.000 2.433 125 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 125 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 125 G C 1.549 176.511 174.900 0.102 0.000 1.186 125 G CA 1.252 46.474 45.100 0.204 0.000 0.779 125 G HN 0.274 nan 8.290 nan 0.000 0.543 126 V N 0.891 120.856 119.914 0.086 0.000 2.252 126 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 126 V C 2.708 178.838 176.094 0.060 0.000 1.056 126 V CA 1.785 64.120 62.300 0.058 0.000 1.022 126 V CB -0.470 31.384 31.823 0.051 0.000 0.641 126 V HN 0.374 nan 8.190 nan 0.000 0.445 127 L N -0.598 120.667 121.223 0.070 0.000 2.651 127 L HA -0.064 4.276 4.340 -0.000 0.000 0.236 127 L C 0.612 177.518 176.870 0.061 0.000 1.173 127 L CA 0.636 55.512 54.840 0.060 0.000 0.843 127 L CB 0.035 42.129 42.059 0.058 0.000 0.964 127 L HN 0.136 nan 8.230 nan 0.000 0.454 128 V N 0.000 119.959 119.914 0.075 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.343 62.300 0.072 0.000 1.235 128 V CB 0.000 31.887 31.823 0.107 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556