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 2wdq_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 0.000 176.002 176.000 0.003 0.000 1.003 8 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 8 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 9 R N 2.664 123.166 120.500 0.003 0.000 2.543 9 R HA 0.336 4.676 4.340 -0.000 0.000 0.277 9 R C -1.833 174.470 176.300 0.004 0.000 1.074 9 R CA -0.904 55.199 56.100 0.003 0.000 1.076 9 R CB 0.100 30.402 30.300 0.003 0.000 0.993 9 R HN 0.450 nan 8.270 nan 0.000 0.459 10 P HA 0.126 nan 4.420 nan 0.000 0.276 10 P C -0.888 176.415 177.300 0.006 0.000 1.244 10 P CA -0.455 62.649 63.100 0.005 0.000 0.801 10 P CB 1.011 32.714 31.700 0.005 0.000 1.006 11 V N -1.054 118.865 119.914 0.008 0.000 2.914 11 V HA 0.560 4.680 4.120 -0.000 0.000 0.314 11 V C -0.567 175.533 176.094 0.010 0.000 1.084 11 V CA -1.074 61.232 62.300 0.009 0.000 0.963 11 V CB 1.879 33.708 31.823 0.011 0.000 1.025 11 V HN 0.541 nan 8.190 nan 0.000 0.432 12 N N 3.769 122.474 118.700 0.009 0.000 2.439 12 N HA 0.401 5.140 4.740 -0.000 0.000 0.243 12 N C -0.724 174.797 175.510 0.018 0.000 1.088 12 N CA -0.236 52.820 53.050 0.010 0.000 0.940 12 N CB 0.809 39.298 38.487 0.003 0.000 1.180 12 N HN 0.775 nan 8.380 nan 0.000 0.505 13 L N 3.121 124.359 121.223 0.026 0.000 2.980 13 L HA 0.335 4.675 4.340 -0.000 0.000 0.314 13 L C -0.837 176.062 176.870 0.049 0.000 1.303 13 L CA -0.310 54.554 54.840 0.041 0.000 0.785 13 L CB 0.256 42.339 42.059 0.040 0.000 1.190 13 L HN 0.433 nan 8.230 nan 0.000 0.567 14 D N 0.498 120.923 120.400 0.042 0.000 2.411 14 D HA 0.167 4.807 4.640 -0.000 0.000 0.225 14 D C 1.327 177.669 176.300 0.071 0.000 1.156 14 D CA -0.127 53.902 54.000 0.047 0.000 0.874 14 D CB 0.829 41.647 40.800 0.031 0.000 1.034 14 D HN 0.303 nan 8.370 nan 0.000 0.502 15 L N 2.726 124.015 121.223 0.109 0.000 2.187 15 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 15 L C 2.140 179.124 176.870 0.190 0.000 1.100 15 L CA 0.902 55.861 54.840 0.198 0.000 0.765 15 L CB -0.279 41.897 42.059 0.194 0.000 0.904 15 L HN 0.434 nan 8.230 nan 0.000 0.437 16 Q N -0.450 119.417 119.800 0.110 0.000 2.436 16 Q HA -0.112 4.228 4.340 -0.000 0.000 0.209 16 Q C 1.810 177.843 176.000 0.054 0.000 0.965 16 Q CA 1.611 57.466 55.803 0.087 0.000 0.910 16 Q CB -0.061 28.711 28.738 0.057 0.000 0.980 16 Q HN 0.627 nan 8.270 nan 0.000 0.491 17 T N -2.742 111.832 114.554 0.033 0.000 3.105 17 T HA 0.339 4.688 4.350 -0.000 0.000 0.253 17 T C 0.439 175.104 174.700 -0.058 0.000 1.047 17 T CA -0.207 61.890 62.100 -0.005 0.000 0.944 17 T CB 0.056 68.921 68.868 -0.005 0.000 1.016 17 T HN -0.047 nan 8.240 nan 0.000 0.544 18 I N 1.711 122.217 120.570 -0.106 0.000 2.474 18 I HA 0.502 4.672 4.170 -0.000 0.000 0.294 18 I C -0.108 175.724 176.117 -0.476 0.000 1.005 18 I CA -1.372 59.739 61.300 -0.314 0.000 1.113 18 I CB 1.787 39.524 38.000 -0.439 0.000 1.289 18 I HN -0.162 nan 8.210 nan 0.000 0.436 19 R N 4.702 124.947 120.500 -0.425 0.000 2.298 19 R HA 0.383 4.723 4.340 -0.000 0.000 0.310 19 R C -1.304 174.693 176.300 -0.505 0.000 1.068 19 R CA -0.222 55.693 56.100 -0.309 0.000 0.957 19 R CB 0.220 30.433 30.300 -0.144 0.000 1.003 19 R HN 0.304 nan 8.270 nan 0.000 0.454 20 F N 4.273 124.254 119.950 0.051 0.000 2.444 20 F HA 0.381 4.908 4.527 -0.000 0.000 0.342 20 F C -1.203 174.655 175.800 0.095 0.000 1.121 20 F CA -2.210 55.830 58.000 0.067 0.000 0.997 20 F CB 0.933 39.972 39.000 0.065 0.000 1.130 20 F HN 0.353 nan 8.300 nan 0.000 0.454 21 P HA 0.198 nan 4.420 nan 0.000 0.274 21 P C 1.205 178.662 177.300 0.261 0.000 1.256 21 P CA -0.362 62.905 63.100 0.279 0.000 0.795 21 P CB 1.339 33.275 31.700 0.393 0.000 1.038 22 I N 0.466 121.158 120.570 0.204 0.000 2.335 22 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 22 I C 1.921 178.142 176.117 0.172 0.000 1.129 22 I CA 2.131 63.545 61.300 0.191 0.000 1.402 22 I CB -0.244 37.832 38.000 0.128 0.000 1.069 22 I HN 0.492 nan 8.210 nan 0.000 0.424 23 T N -1.182 113.454 114.554 0.137 0.000 2.833 23 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 23 T C 1.856 176.643 174.700 0.145 0.000 1.054 23 T CA 0.952 63.115 62.100 0.104 0.000 1.135 23 T CB -0.500 68.445 68.868 0.128 0.000 0.869 23 T HN 0.393 nan 8.240 nan 0.000 0.466 24 A N 1.703 124.637 122.820 0.190 0.000 1.930 24 A HA 0.189 4.508 4.320 -0.000 0.000 0.215 24 A C 2.364 180.015 177.584 0.111 0.000 1.176 24 A CA 0.840 52.973 52.037 0.160 0.000 0.632 24 A CB -0.515 18.633 19.000 0.245 0.000 0.819 24 A HN 0.459 nan 8.150 nan 0.000 0.445 25 I N 0.377 121.042 120.570 0.157 0.000 2.179 25 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 25 I C 2.935 179.188 176.117 0.226 0.000 1.088 25 I CA 1.546 62.932 61.300 0.143 0.000 1.357 25 I CB -1.727 36.385 38.000 0.187 0.000 1.051 25 I HN 0.350 nan 8.210 nan 0.000 0.409 26 A N 0.204 123.238 122.820 0.357 0.000 1.908 26 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 26 A C 2.655 180.464 177.584 0.375 0.000 1.181 26 A CA 2.393 54.726 52.037 0.494 0.000 0.627 26 A CB -0.888 18.276 19.000 0.274 0.000 0.818 26 A HN 0.438 nan 8.150 nan 0.000 0.445 27 S N -0.912 114.925 115.700 0.228 0.000 2.368 27 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 27 S C 1.878 176.598 174.600 0.198 0.000 1.029 27 S CA 1.376 59.696 58.200 0.200 0.000 0.988 27 S CB -0.391 62.886 63.200 0.128 0.000 0.838 27 S HN 0.508 nan 8.310 nan 0.000 0.462 28 I N 1.368 122.003 120.570 0.108 0.000 2.546 28 I HA 0.073 4.243 4.170 -0.000 0.000 0.255 28 I C 1.807 177.952 176.117 0.046 0.000 1.163 28 I CA 1.106 62.431 61.300 0.041 0.000 1.457 28 I CB -0.270 37.693 38.000 -0.062 0.000 1.092 28 I HN 0.325 nan 8.210 nan 0.000 0.434 29 L N -0.432 120.824 121.223 0.055 0.000 2.141 29 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 29 L C 2.509 179.445 176.870 0.109 0.000 1.094 29 L CA 1.409 56.204 54.840 -0.074 0.000 0.763 29 L CB -0.849 41.004 42.059 -0.345 0.000 0.908 29 L HN 0.366 nan 8.230 nan 0.000 0.437 30 H N 0.281 119.534 119.070 0.306 0.000 2.357 30 H HA -0.182 4.374 4.556 -0.000 0.000 0.301 30 H C 2.422 177.918 175.328 0.280 0.000 1.082 30 H CA 1.809 58.090 56.048 0.388 0.000 1.342 30 H CB 0.130 30.055 29.762 0.271 0.000 1.389 30 H HN 0.085 nan 8.280 nan 0.000 0.511 31 R N -0.245 120.359 120.500 0.172 0.000 2.073 31 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 31 R C 2.056 178.358 176.300 0.003 0.000 1.134 31 R CA 1.609 57.750 56.100 0.069 0.000 0.952 31 R CB -0.370 29.974 30.300 0.074 0.000 0.850 31 R HN 0.251 nan 8.270 nan 0.000 0.433 32 V N 1.135 121.045 119.914 -0.007 0.000 2.343 32 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 32 V C 2.449 178.504 176.094 -0.064 0.000 1.051 32 V CA 2.084 64.356 62.300 -0.045 0.000 1.036 32 V CB -0.430 31.351 31.823 -0.071 0.000 0.654 32 V HN 0.646 nan 8.190 nan 0.000 0.451 33 S N 0.820 116.489 115.700 -0.053 0.000 2.399 33 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 33 S C 2.082 176.587 174.600 -0.159 0.000 1.022 33 S CA 1.419 59.587 58.200 -0.052 0.000 0.983 33 S CB -0.897 62.361 63.200 0.095 0.000 0.803 33 S HN 0.547 nan 8.310 nan 0.000 0.480 34 G N 1.521 110.193 108.800 -0.213 0.000 2.421 34 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 34 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 34 G C 1.448 176.221 174.900 -0.211 0.000 1.171 34 G CA 0.997 45.808 45.100 -0.482 0.000 0.775 34 G HN 0.480 nan 8.290 nan 0.000 0.543 35 V N 1.172 121.032 119.914 -0.091 0.000 2.343 35 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 35 V C 2.792 178.914 176.094 0.047 0.000 1.051 35 V CA 1.533 63.836 62.300 0.005 0.000 1.036 35 V CB -0.397 31.425 31.823 -0.003 0.000 0.654 35 V HN 0.387 nan 8.190 nan 0.000 0.451 36 I N 0.037 120.588 120.570 -0.032 0.000 2.179 36 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 36 I C 2.531 178.605 176.117 -0.071 0.000 1.088 36 I CA 1.916 63.185 61.300 -0.051 0.000 1.357 36 I CB -0.664 37.285 38.000 -0.085 0.000 1.051 36 I HN 0.314 nan 8.210 nan 0.000 0.409 37 T N 1.095 115.587 114.554 -0.104 0.000 2.833 37 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 37 T C 1.628 176.286 174.700 -0.071 0.000 1.054 37 T CA 1.362 63.390 62.100 -0.119 0.000 1.135 37 T CB -0.436 68.313 68.868 -0.199 0.000 0.869 37 T HN 0.338 nan 8.240 nan 0.000 0.466 38 F N 2.205 122.069 119.950 -0.142 0.000 2.095 38 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 38 F C 2.111 177.868 175.800 -0.071 0.000 1.104 38 F CA 0.904 58.844 58.000 -0.100 0.000 1.232 38 F CB -0.766 38.179 39.000 -0.092 0.000 0.987 38 F HN -0.051 nan 8.300 nan 0.000 0.475 39 V N 0.855 120.527 119.914 -0.403 0.000 2.358 39 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 39 V C 2.842 178.756 176.094 -0.299 0.000 1.047 39 V CA 1.638 63.671 62.300 -0.446 0.000 1.035 39 V CB -1.656 30.054 31.823 -0.189 0.000 0.658 39 V HN 0.519 nan 8.190 nan 0.000 0.452 40 A N -0.092 122.611 122.820 -0.195 0.000 1.978 40 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 40 A C 2.399 179.909 177.584 -0.124 0.000 1.170 40 A CA 1.992 53.947 52.037 -0.137 0.000 0.636 40 A CB -0.670 18.263 19.000 -0.112 0.000 0.810 40 A HN 0.343 nan 8.150 nan 0.000 0.448 41 V N -0.120 119.704 119.914 -0.151 0.000 2.332 41 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 41 V C 2.801 178.838 176.094 -0.094 0.000 1.055 41 V CA 2.025 64.261 62.300 -0.106 0.000 1.038 41 V CB -1.402 30.363 31.823 -0.098 0.000 0.651 41 V HN 0.623 nan 8.190 nan 0.000 0.450 42 G N -0.206 108.497 108.800 -0.162 0.000 2.418 42 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 42 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 42 G C 1.555 176.448 174.900 -0.012 0.000 1.158 42 G CA 1.072 46.108 45.100 -0.107 0.000 0.771 42 G HN 0.502 nan 8.290 nan 0.000 0.545 43 I N 0.371 120.922 120.570 -0.032 0.000 2.202 43 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 43 I C 2.694 178.892 176.117 0.136 0.000 1.091 43 I CA 0.634 61.969 61.300 0.058 0.000 1.368 43 I CB -0.274 37.723 38.000 -0.006 0.000 1.058 43 I HN 0.112 nan 8.210 nan 0.000 0.410 44 L N 0.262 121.513 121.223 0.048 0.000 2.079 44 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 44 L C 2.557 179.453 176.870 0.043 0.000 1.081 44 L CA 1.321 56.184 54.840 0.037 0.000 0.752 44 L CB -0.527 41.531 42.059 -0.002 0.000 0.896 44 L HN 0.300 nan 8.230 nan 0.000 0.433 45 L N -1.554 119.700 121.223 0.051 0.000 2.056 45 L HA -0.229 4.111 4.340 -0.000 0.000 0.207 45 L C 2.468 179.384 176.870 0.077 0.000 1.078 45 L CA 1.394 56.261 54.840 0.046 0.000 0.749 45 L CB -0.517 41.566 42.059 0.040 0.000 0.901 45 L HN 0.429 nan 8.230 nan 0.000 0.433 46 W N 0.634 121.910 121.300 -0.040 0.000 2.358 46 W HA -0.263 4.396 4.660 -0.000 0.000 0.303 46 W C 2.224 178.728 176.519 -0.026 0.000 1.208 46 W CA 1.391 58.717 57.345 -0.032 0.000 1.274 46 W CB -0.215 29.223 29.460 -0.037 0.000 1.138 46 W HN 0.026 nan 8.180 nan 0.000 0.515 47 L N 0.566 121.723 121.223 -0.111 0.000 2.093 47 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 47 L C 2.385 179.093 176.870 -0.269 0.000 1.085 47 L CA 1.878 56.519 54.840 -0.332 0.000 0.755 47 L CB -1.250 40.777 42.059 -0.053 0.000 0.904 47 L HN 0.191 nan 8.230 nan 0.000 0.435 48 L N -0.649 120.492 121.223 -0.136 0.000 2.093 48 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 48 L C 2.265 179.067 176.870 -0.113 0.000 1.085 48 L CA 1.947 56.732 54.840 -0.092 0.000 0.755 48 L CB -1.281 40.754 42.059 -0.039 0.000 0.904 48 L HN 0.242 nan 8.230 nan 0.000 0.435 49 G N -1.643 107.070 108.800 -0.145 0.000 2.418 49 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 49 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 49 G C 1.434 176.226 174.900 -0.180 0.000 1.158 49 G CA 1.159 46.179 45.100 -0.132 0.000 0.771 49 G HN 0.420 nan 8.290 nan 0.000 0.545 50 T N 1.418 115.773 114.554 -0.332 0.000 2.746 50 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 50 T C 2.836 177.424 174.700 -0.187 0.000 1.039 50 T CA 1.949 63.849 62.100 -0.332 0.000 1.142 50 T CB -0.389 68.124 68.868 -0.591 0.000 0.866 50 T HN 0.529 nan 8.240 nan 0.000 0.444 51 S N 0.967 116.567 115.700 -0.167 0.000 2.474 51 S HA 0.089 4.559 4.470 -0.000 0.000 0.235 51 S C 1.732 176.386 174.600 0.090 0.000 0.997 51 S CA 0.622 58.800 58.200 -0.036 0.000 0.949 51 S CB -0.490 62.679 63.200 -0.052 0.000 0.766 51 S HN 0.463 nan 8.310 nan 0.000 0.517 52 L N 1.545 122.775 121.223 0.012 0.000 2.664 52 L HA 0.214 4.554 4.340 -0.000 0.000 0.233 52 L C 2.435 179.307 176.870 0.003 0.000 1.113 52 L CA 0.578 55.431 54.840 0.021 0.000 0.896 52 L CB -0.064 41.996 42.059 0.002 0.000 1.163 52 L HN 0.471 nan 8.230 nan 0.000 0.497 53 S N -0.887 114.805 115.700 -0.012 0.000 2.453 53 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 53 S C 0.776 175.375 174.600 -0.002 0.000 1.005 53 S CA 0.383 58.574 58.200 -0.016 0.000 0.949 53 S CB -0.054 63.127 63.200 -0.032 0.000 0.774 53 S HN 0.459 nan 8.310 nan 0.000 0.510 54 S N -1.122 114.586 115.700 0.013 0.000 2.688 54 S HA 0.377 4.847 4.470 -0.000 0.000 0.266 54 S C -3.058 171.568 174.600 0.044 0.000 1.061 54 S CA -0.892 57.318 58.200 0.016 0.000 0.844 54 S CB 0.459 63.665 63.200 0.010 0.000 1.103 54 S HN -0.028 nan 8.310 nan 0.000 0.471 55 P HA -0.084 nan 4.420 nan 0.000 0.216 55 P C 1.304 178.665 177.300 0.102 0.000 1.150 55 P CA 1.626 64.754 63.100 0.047 0.000 0.843 55 P CB 0.081 31.788 31.700 0.012 0.000 0.787 56 E N -0.663 119.575 120.200 0.063 0.000 2.158 56 E HA -0.075 4.274 4.350 -0.000 0.000 0.191 56 E C 2.171 178.796 176.600 0.042 0.000 0.982 56 E CA 0.960 57.392 56.400 0.053 0.000 0.823 56 E CB -0.775 28.942 29.700 0.028 0.000 0.766 56 E HN 0.125 nan 8.360 nan 0.000 0.468 57 G N 0.676 109.496 108.800 0.033 0.000 2.442 57 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 57 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 57 G C 1.336 176.238 174.900 0.003 0.000 1.141 57 G CA 0.683 45.779 45.100 -0.007 0.000 0.763 57 G HN 0.360 nan 8.290 nan 0.000 0.554 58 F N 1.203 121.117 119.950 -0.060 0.000 2.113 58 F HA 0.069 4.596 4.527 -0.000 0.000 0.297 58 F C 2.678 178.454 175.800 -0.041 0.000 1.103 58 F CA 1.796 59.764 58.000 -0.054 0.000 1.248 58 F CB -0.032 38.944 39.000 -0.040 0.000 0.999 58 F HN 0.206 nan 8.300 nan 0.000 0.475 59 E N -0.277 119.988 120.200 0.108 0.000 2.110 59 E HA -0.306 4.044 4.350 -0.000 0.000 0.193 59 E C 2.159 178.703 176.600 -0.093 0.000 0.988 59 E CA 1.326 57.736 56.400 0.016 0.000 0.804 59 E CB -0.281 29.468 29.700 0.082 0.000 0.745 59 E HN 0.582 nan 8.360 nan 0.000 0.458 60 Q N 0.397 120.150 119.800 -0.080 0.000 2.079 60 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 60 Q C 2.108 178.023 176.000 -0.142 0.000 0.974 60 Q CA 1.300 57.053 55.803 -0.083 0.000 0.840 60 Q CB -0.082 28.620 28.738 -0.060 0.000 0.898 60 Q HN 0.222 nan 8.270 nan 0.000 0.430 61 A N 0.103 122.781 122.820 -0.236 0.000 1.933 61 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 61 A C 2.238 179.663 177.584 -0.264 0.000 1.175 61 A CA 1.771 53.641 52.037 -0.278 0.000 0.628 61 A CB -0.613 18.175 19.000 -0.354 0.000 0.814 61 A HN 0.433 nan 8.150 nan 0.000 0.444 62 S N -0.164 115.323 115.700 -0.354 0.000 2.368 62 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 62 S C 2.276 176.807 174.600 -0.115 0.000 1.030 62 S CA 1.157 59.201 58.200 -0.259 0.000 0.999 62 S CB -0.414 62.620 63.200 -0.276 0.000 0.844 62 S HN 0.798 nan 8.310 nan 0.000 0.459 63 A N 1.279 124.047 122.820 -0.086 0.000 1.930 63 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 63 A C 2.044 179.629 177.584 0.000 0.000 1.175 63 A CA 0.936 52.958 52.037 -0.025 0.000 0.627 63 A CB -0.620 18.372 19.000 -0.012 0.000 0.815 63 A HN 0.474 nan 8.150 nan 0.000 0.443 64 I N -0.697 119.867 120.570 -0.010 0.000 2.226 64 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 64 I C 2.349 178.486 176.117 0.032 0.000 1.100 64 I CA 1.117 62.438 61.300 0.035 0.000 1.374 64 I CB -0.232 37.797 38.000 0.048 0.000 1.057 64 I HN 0.257 nan 8.210 nan 0.000 0.413 65 M N 0.157 119.750 119.600 -0.011 0.000 2.476 65 M HA -0.012 4.468 4.480 -0.000 0.000 0.262 65 M C 2.217 178.531 176.300 0.024 0.000 1.079 65 M CA 1.008 56.306 55.300 -0.003 0.000 1.104 65 M CB -1.339 31.236 32.600 -0.042 0.000 1.409 65 M HN 0.278 nan 8.290 nan 0.000 0.467 66 G N -0.401 108.414 108.800 0.026 0.000 2.421 66 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 66 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 66 G C 0.846 175.801 174.900 0.091 0.000 1.143 66 G CA 0.357 45.487 45.100 0.050 0.000 0.784 66 G HN 0.499 nan 8.290 nan 0.000 0.541 67 S N -0.286 115.473 115.700 0.099 0.000 2.558 67 S HA 0.041 4.511 4.470 -0.000 0.000 0.293 67 S C 1.128 175.842 174.600 0.190 0.000 1.292 67 S CA -0.402 57.885 58.200 0.145 0.000 1.063 67 S CB 0.252 63.536 63.200 0.140 0.000 0.831 67 S HN 0.326 nan 8.310 nan 0.000 0.499 68 F N 6.268 126.284 119.950 0.110 0.000 2.146 68 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 68 F C 1.431 177.343 175.800 0.187 0.000 1.096 68 F CA 1.421 59.492 58.000 0.119 0.000 1.275 68 F CB -0.708 38.346 39.000 0.091 0.000 1.008 68 F HN 0.767 nan 8.300 nan 0.000 0.480 69 F N 0.681 120.435 119.950 -0.327 0.000 2.126 69 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 69 F C 2.114 177.822 175.800 -0.154 0.000 1.096 69 F CA 1.806 59.579 58.000 -0.378 0.000 1.255 69 F CB -0.857 38.041 39.000 -0.171 0.000 0.997 69 F HN -0.128 nan 8.300 nan 0.000 0.479 70 V N 0.321 120.183 119.914 -0.087 0.000 2.515 70 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 70 V C 2.296 178.341 176.094 -0.082 0.000 1.058 70 V CA 1.921 64.159 62.300 -0.103 0.000 1.064 70 V CB -0.616 31.224 31.823 0.028 0.000 0.675 70 V HN 0.266 nan 8.190 nan 0.000 0.461 71 K N -0.649 119.730 120.400 -0.035 0.000 2.097 71 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 71 K C 2.039 178.651 176.600 0.020 0.000 1.049 71 K CA 1.697 57.998 56.287 0.022 0.000 0.933 71 K CB -0.291 32.267 32.500 0.098 0.000 0.717 71 K HN 0.464 nan 8.250 nan 0.000 0.442 72 F N 1.743 121.546 119.950 -0.246 0.000 2.084 72 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 72 F C 1.897 177.652 175.800 -0.074 0.000 1.111 72 F CA 1.322 59.209 58.000 -0.189 0.000 1.224 72 F CB -0.100 38.646 39.000 -0.424 0.000 0.991 72 F HN -0.124 nan 8.300 nan 0.000 0.471 73 I N -0.191 120.322 120.570 -0.093 0.000 2.127 73 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 73 I C 2.463 178.498 176.117 -0.136 0.000 1.075 73 I CA 1.770 62.977 61.300 -0.155 0.000 1.334 73 I CB -0.487 37.364 38.000 -0.249 0.000 1.040 73 I HN 0.303 nan 8.210 nan 0.000 0.405 74 M N 0.335 119.885 119.600 -0.083 0.000 2.108 74 M HA -0.270 4.210 4.480 -0.000 0.000 0.261 74 M C 2.016 178.289 176.300 -0.046 0.000 1.066 74 M CA 1.882 57.152 55.300 -0.051 0.000 1.107 74 M CB -0.754 31.840 32.600 -0.010 0.000 1.356 74 M HN 0.392 nan 8.290 nan 0.000 0.406 75 W N 0.242 121.420 121.300 -0.203 0.000 2.358 75 W HA -0.011 4.649 4.660 -0.000 0.000 0.303 75 W C 1.991 178.359 176.519 -0.251 0.000 1.208 75 W CA 2.314 59.531 57.345 -0.213 0.000 1.274 75 W CB -1.004 28.308 29.460 -0.247 0.000 1.138 75 W HN 0.269 nan 8.180 nan 0.000 0.515 76 G N 0.877 109.400 108.800 -0.460 0.000 2.421 76 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 76 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 76 G C 1.556 176.171 174.900 -0.476 0.000 1.171 76 G CA 1.460 46.167 45.100 -0.655 0.000 0.775 76 G HN 0.365 nan 8.290 nan 0.000 0.543 77 I N 0.435 120.825 120.570 -0.300 0.000 2.163 77 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 77 I C 2.732 178.717 176.117 -0.220 0.000 1.085 77 I CA 0.898 62.069 61.300 -0.214 0.000 1.347 77 I CB -0.197 37.717 38.000 -0.143 0.000 1.044 77 I HN 0.134 nan 8.210 nan 0.000 0.408 78 L N -0.277 120.801 121.223 -0.241 0.000 2.141 78 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 78 L C 2.572 179.288 176.870 -0.256 0.000 1.094 78 L CA 1.347 56.067 54.840 -0.200 0.000 0.763 78 L CB -0.883 41.088 42.059 -0.147 0.000 0.908 78 L HN 0.267 nan 8.230 nan 0.000 0.437 79 T N -0.065 114.206 114.554 -0.471 0.000 2.737 79 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 79 T C 2.054 176.618 174.700 -0.227 0.000 1.038 79 T CA 1.317 63.142 62.100 -0.458 0.000 1.144 79 T CB -0.204 68.123 68.868 -0.903 0.000 0.866 79 T HN 0.433 nan 8.240 nan 0.000 0.434 80 A N 1.189 123.863 122.820 -0.242 0.000 1.940 80 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 80 A C 2.242 179.831 177.584 0.008 0.000 1.176 80 A CA 1.346 53.318 52.037 -0.109 0.000 0.631 80 A CB -0.805 18.105 19.000 -0.150 0.000 0.814 80 A HN 0.410 nan 8.150 nan 0.000 0.446 81 L N -0.348 120.850 121.223 -0.043 0.000 2.027 81 L HA -0.035 4.305 4.340 -0.000 0.000 0.206 81 L C 2.704 179.614 176.870 0.066 0.000 1.074 81 L CA 2.189 57.035 54.840 0.011 0.000 0.745 81 L CB -0.762 41.279 42.059 -0.031 0.000 0.898 81 L HN 0.332 nan 8.230 nan 0.000 0.433 82 A N -1.370 121.464 122.820 0.023 0.000 1.908 82 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 82 A C 2.318 179.945 177.584 0.072 0.000 1.181 82 A CA 1.969 54.025 52.037 0.031 0.000 0.627 82 A CB -1.258 17.742 19.000 0.000 0.000 0.818 82 A HN 0.650 nan 8.150 nan 0.000 0.445 83 Y N -0.460 119.849 120.300 0.015 0.000 2.114 83 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 83 Y C 2.448 178.429 175.900 0.135 0.000 1.143 83 Y CA 2.514 60.653 58.100 0.065 0.000 1.135 83 Y CB -0.577 37.903 38.460 0.034 0.000 0.980 83 Y HN 0.570 nan 8.280 nan 0.000 0.499 84 H N -0.673 118.530 119.070 0.222 0.000 2.352 84 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 84 H C 2.077 177.484 175.328 0.132 0.000 1.097 84 H CA 2.419 58.553 56.048 0.144 0.000 1.311 84 H CB -0.424 29.333 29.762 -0.008 0.000 1.377 84 H HN 0.264 nan 8.280 nan 0.000 0.504 85 V N -0.662 119.318 119.914 0.110 0.000 2.270 85 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 85 V C 2.537 178.598 176.094 -0.055 0.000 1.043 85 V CA 1.524 63.842 62.300 0.030 0.000 1.014 85 V CB -0.566 31.283 31.823 0.044 0.000 0.645 85 V HN 0.321 nan 8.190 nan 0.000 0.447 86 V N -0.226 119.632 119.914 -0.092 0.000 2.261 86 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 86 V C 2.394 178.363 176.094 -0.209 0.000 1.047 86 V CA 2.050 64.264 62.300 -0.143 0.000 1.015 86 V CB -0.485 31.245 31.823 -0.155 0.000 0.642 86 V HN 0.406 nan 8.190 nan 0.000 0.446 87 V N 0.795 120.521 119.914 -0.312 0.000 2.667 87 V HA -0.094 4.026 4.120 -0.000 0.000 0.252 87 V C 2.548 178.433 176.094 -0.350 0.000 1.065 87 V CA 1.776 63.871 62.300 -0.342 0.000 1.083 87 V CB -1.127 30.439 31.823 -0.428 0.000 0.692 87 V HN 0.621 nan 8.190 nan 0.000 0.468 88 G N -0.018 108.626 108.800 -0.260 0.000 2.422 88 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 88 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 88 G C 1.566 176.365 174.900 -0.167 0.000 1.146 88 G CA 0.804 45.758 45.100 -0.243 0.000 0.769 88 G HN 0.488 nan 8.290 nan 0.000 0.547 89 I N 0.177 120.665 120.570 -0.137 0.000 2.252 89 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 89 I C 2.816 178.853 176.117 -0.135 0.000 1.102 89 I CA 1.045 62.275 61.300 -0.117 0.000 1.385 89 I CB -0.209 37.738 38.000 -0.089 0.000 1.064 89 I HN 0.146 nan 8.210 nan 0.000 0.414 90 R N 0.284 120.691 120.500 -0.155 0.000 2.080 90 R HA -0.267 4.073 4.340 -0.000 0.000 0.236 90 R C 2.586 178.786 176.300 -0.167 0.000 1.137 90 R CA 1.831 57.832 56.100 -0.165 0.000 0.943 90 R CB -0.558 29.620 30.300 -0.204 0.000 0.846 90 R HN 0.377 nan 8.270 nan 0.000 0.431 91 H N 0.500 119.408 119.070 -0.271 0.000 2.289 91 H HA -0.163 4.393 4.556 -0.000 0.000 0.296 91 H C 2.129 177.285 175.328 -0.286 0.000 1.091 91 H CA 2.482 58.370 56.048 -0.267 0.000 1.274 91 H CB -0.202 29.367 29.762 -0.322 0.000 1.364 91 H HN 0.299 nan 8.280 nan 0.000 0.490 92 M N -0.574 118.919 119.600 -0.178 0.000 2.229 92 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 92 M C 2.605 178.561 176.300 -0.574 0.000 1.063 92 M CA 1.164 56.164 55.300 -0.500 0.000 1.114 92 M CB -0.074 32.216 32.600 -0.516 0.000 1.387 92 M HN 0.225 nan 8.290 nan 0.000 0.420 93 M N -0.774 118.685 119.600 -0.235 0.000 2.159 93 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 93 M C 2.205 178.465 176.300 -0.066 0.000 1.063 93 M CA 1.573 56.852 55.300 -0.036 0.000 1.110 93 M CB -0.354 32.260 32.600 0.023 0.000 1.374 93 M HN 0.317 nan 8.290 nan 0.000 0.411 94 M N 0.095 119.620 119.600 -0.125 0.000 2.067 94 M HA -0.215 4.265 4.480 -0.000 0.000 0.260 94 M C 1.550 177.798 176.300 -0.085 0.000 1.069 94 M CA 1.468 56.704 55.300 -0.106 0.000 1.117 94 M CB -0.609 31.901 32.600 -0.150 0.000 1.334 94 M HN 0.162 nan 8.290 nan 0.000 0.407 95 D N 0.172 120.496 120.400 -0.127 0.000 2.158 95 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 95 D C 1.360 177.783 176.300 0.206 0.000 0.995 95 D CA 1.415 55.404 54.000 -0.018 0.000 0.846 95 D CB -0.166 40.580 40.800 -0.091 0.000 0.941 95 D HN 0.307 nan 8.370 nan 0.000 0.456 96 F N -0.857 119.037 119.950 -0.094 0.000 2.693 96 F HA 0.365 4.892 4.527 -0.000 0.000 0.303 96 F C 1.932 177.491 175.800 -0.403 0.000 1.097 96 F CA -0.161 57.704 58.000 -0.225 0.000 1.330 96 F CB -0.100 38.756 39.000 -0.241 0.000 1.067 96 F HN 0.007 nan 8.300 nan 0.000 0.565 97 G N -0.665 108.070 108.800 -0.109 0.000 2.157 97 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.248 97 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.248 97 G C 0.858 175.669 174.900 -0.148 0.000 0.979 97 G CA 0.327 45.340 45.100 -0.145 0.000 0.650 97 G HN 0.337 nan 8.290 nan 0.000 0.529 98 Y N -0.152 120.172 120.300 0.040 0.000 2.337 98 Y HA 0.415 4.965 4.550 -0.000 0.000 0.293 98 Y C 1.918 177.806 175.900 -0.020 0.000 1.123 98 Y CA 0.675 58.782 58.100 0.012 0.000 1.201 98 Y CB 0.123 38.590 38.460 0.012 0.000 1.011 98 Y HN 0.294 nan 8.280 nan 0.000 0.545 99 L N 0.439 121.716 121.223 0.090 0.000 2.334 99 L HA 0.327 4.667 4.340 -0.000 0.000 0.276 99 L C -0.047 176.817 176.870 -0.011 0.000 1.014 99 L CA -0.865 53.985 54.840 0.017 0.000 0.815 99 L CB 1.959 44.000 42.059 -0.029 0.000 1.268 99 L HN -0.011 nan 8.230 nan 0.000 0.428 100 E N 1.148 121.339 120.200 -0.016 0.000 2.392 100 E HA 0.068 4.418 4.350 -0.000 0.000 0.259 100 E C -0.515 176.067 176.600 -0.029 0.000 1.108 100 E CA -0.107 56.282 56.400 -0.018 0.000 0.916 100 E CB 0.750 30.442 29.700 -0.013 0.000 0.989 100 E HN 0.483 nan 8.360 nan 0.000 0.432 101 E N 1.313 121.501 120.200 -0.020 0.000 2.462 101 E HA 0.065 4.415 4.350 -0.000 0.000 0.255 101 E C -0.552 176.054 176.600 0.011 0.000 1.311 101 E CA -0.203 56.186 56.400 -0.017 0.000 1.629 101 E CB 0.289 29.978 29.700 -0.019 0.000 1.510 101 E HN 0.409 nan 8.360 nan 0.000 0.438 102 T N -2.999 111.565 114.554 0.016 0.000 2.944 102 T HA 0.209 4.559 4.350 -0.000 0.000 0.284 102 T C 0.691 175.453 174.700 0.102 0.000 1.010 102 T CA -0.808 61.325 62.100 0.056 0.000 1.025 102 T CB 1.119 70.009 68.868 0.038 0.000 1.079 102 T HN 0.039 nan 8.240 nan 0.000 0.516 103 F N 1.348 121.283 119.950 -0.026 0.000 2.102 103 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 103 F C 2.291 178.075 175.800 -0.028 0.000 1.105 103 F CA 1.588 59.573 58.000 -0.024 0.000 1.239 103 F CB -0.516 38.476 39.000 -0.014 0.000 0.991 103 F HN 0.627 nan 8.300 nan 0.000 0.474 104 E N 0.561 120.713 120.200 -0.080 0.000 2.070 104 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 104 E C 2.428 178.920 176.600 -0.180 0.000 1.004 104 E CA 1.437 57.732 56.400 -0.175 0.000 0.805 104 E CB -1.079 28.584 29.700 -0.063 0.000 0.744 104 E HN 0.451 nan 8.360 nan 0.000 0.451 105 A N 0.990 123.745 122.820 -0.108 0.000 1.933 105 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 105 A C 2.497 179.995 177.584 -0.144 0.000 1.175 105 A CA 1.934 53.909 52.037 -0.104 0.000 0.628 105 A CB -1.054 17.908 19.000 -0.063 0.000 0.814 105 A HN 0.341 nan 8.150 nan 0.000 0.444 106 G N -0.154 108.555 108.800 -0.150 0.000 2.446 106 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 106 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 106 G C 1.688 176.442 174.900 -0.244 0.000 1.168 106 G CA 1.155 46.154 45.100 -0.167 0.000 0.771 106 G HN 0.570 nan 8.290 nan 0.000 0.551 107 K N -0.195 119.985 120.400 -0.367 0.000 2.026 107 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 107 K C 2.641 179.085 176.600 -0.261 0.000 1.048 107 K CA 1.107 57.180 56.287 -0.356 0.000 0.929 107 K CB -0.170 32.060 32.500 -0.450 0.000 0.713 107 K HN 0.144 nan 8.250 nan 0.000 0.439 108 R N 0.856 121.223 120.500 -0.221 0.000 2.073 108 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 108 R C 2.581 178.771 176.300 -0.182 0.000 1.134 108 R CA 1.978 57.976 56.100 -0.170 0.000 0.952 108 R CB -0.132 30.090 30.300 -0.130 0.000 0.850 108 R HN 0.269 nan 8.270 nan 0.000 0.433 109 S N -0.161 115.427 115.700 -0.187 0.000 2.402 109 S HA -0.053 4.417 4.470 -0.000 0.000 0.229 109 S C 2.124 176.561 174.600 -0.272 0.000 1.021 109 S CA 0.835 58.919 58.200 -0.192 0.000 0.974 109 S CB -0.132 62.969 63.200 -0.165 0.000 0.800 109 S HN 0.401 nan 8.310 nan 0.000 0.484 110 A N 2.518 125.138 122.820 -0.335 0.000 1.877 110 A HA -0.083 4.236 4.320 -0.000 0.000 0.216 110 A C 2.282 179.375 177.584 -0.819 0.000 1.186 110 A CA 1.675 53.385 52.037 -0.546 0.000 0.620 110 A CB -0.684 18.029 19.000 -0.478 0.000 0.822 110 A HN 0.596 nan 8.150 nan 0.000 0.443 111 K N -0.485 119.596 120.400 -0.532 0.000 2.032 111 K HA -0.096 4.223 4.320 -0.000 0.000 0.209 111 K C 1.846 178.319 176.600 -0.212 0.000 1.048 111 K CA 1.664 57.739 56.287 -0.354 0.000 0.927 111 K CB -0.436 31.973 32.500 -0.151 0.000 0.712 111 K HN 0.545 nan 8.250 nan 0.000 0.441 112 I N 0.948 121.409 120.570 -0.182 0.000 2.264 112 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 112 I C 2.252 178.307 176.117 -0.103 0.000 1.111 112 I CA 1.064 62.300 61.300 -0.108 0.000 1.382 112 I CB -0.264 37.674 38.000 -0.103 0.000 1.060 112 I HN 0.080 nan 8.210 nan 0.000 0.418 113 S N 0.542 116.126 115.700 -0.194 0.000 2.382 113 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 113 S C 1.808 176.429 174.600 0.036 0.000 1.027 113 S CA 1.305 59.412 58.200 -0.155 0.000 0.991 113 S CB -0.277 62.762 63.200 -0.268 0.000 0.823 113 S HN 0.267 nan 8.310 nan 0.000 0.469 114 F N 1.341 121.295 119.950 0.005 0.000 2.134 114 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 114 F C 2.442 178.273 175.800 0.051 0.000 1.097 114 F CA -0.193 57.850 58.000 0.073 0.000 1.264 114 F CB -1.516 37.538 39.000 0.090 0.000 1.001 114 F HN 0.007 nan 8.300 nan 0.000 0.479 115 V N 0.734 120.773 119.914 0.209 0.000 2.255 115 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 115 V C 2.469 178.617 176.094 0.091 0.000 1.051 115 V CA 1.894 64.267 62.300 0.123 0.000 1.018 115 V CB -0.721 31.143 31.823 0.068 0.000 0.641 115 V HN 0.251 nan 8.190 nan 0.000 0.445 116 I N -0.069 120.536 120.570 0.058 0.000 2.335 116 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 116 I C 2.438 178.586 176.117 0.052 0.000 1.129 116 I CA 1.817 63.138 61.300 0.034 0.000 1.402 116 I CB -0.653 37.345 38.000 -0.004 0.000 1.069 116 I HN 0.340 nan 8.210 nan 0.000 0.424 117 T N 0.196 114.803 114.554 0.088 0.000 2.857 117 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 117 T C 2.054 176.818 174.700 0.107 0.000 1.048 117 T CA 0.944 63.108 62.100 0.107 0.000 1.139 117 T CB -0.164 68.826 68.868 0.202 0.000 0.874 117 T HN 0.095 nan 8.240 nan 0.000 0.455 118 V N 1.377 121.365 119.914 0.123 0.000 2.287 118 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 118 V C 2.652 178.809 176.094 0.104 0.000 1.053 118 V CA 1.410 63.780 62.300 0.116 0.000 1.027 118 V CB -0.686 31.204 31.823 0.113 0.000 0.646 118 V HN 0.305 nan 8.190 nan 0.000 0.447 119 V N -0.305 119.659 119.914 0.083 0.000 2.255 119 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 119 V C 2.303 178.437 176.094 0.068 0.000 1.051 119 V CA 2.208 64.549 62.300 0.068 0.000 1.018 119 V CB -0.558 31.294 31.823 0.049 0.000 0.641 119 V HN 0.454 nan 8.190 nan 0.000 0.445 120 L N -0.103 121.154 121.223 0.057 0.000 2.191 120 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 120 L C 2.613 179.516 176.870 0.055 0.000 1.103 120 L CA 1.671 56.538 54.840 0.045 0.000 0.769 120 L CB -0.471 41.603 42.059 0.025 0.000 0.908 120 L HN 0.399 nan 8.230 nan 0.000 0.438 121 S N -0.323 115.424 115.700 0.078 0.000 2.414 121 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 121 S C 1.914 176.691 174.600 0.294 0.000 1.022 121 S CA 0.573 58.843 58.200 0.117 0.000 0.958 121 S CB 0.036 63.306 63.200 0.116 0.000 0.797 121 S HN 0.315 nan 8.310 nan 0.000 0.493 122 L N 0.801 122.147 121.223 0.205 0.000 2.072 122 L HA 0.046 4.386 4.340 -0.000 0.000 0.205 122 L C 2.289 179.239 176.870 0.133 0.000 1.079 122 L CA 0.878 55.820 54.840 0.171 0.000 0.752 122 L CB -0.461 41.663 42.059 0.110 0.000 0.906 122 L HN 0.312 nan 8.230 nan 0.000 0.436 123 L N -0.319 120.965 121.223 0.103 0.000 2.191 123 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 123 L C 2.763 179.689 176.870 0.093 0.000 1.103 123 L CA 0.920 55.807 54.840 0.078 0.000 0.769 123 L CB -0.609 41.483 42.059 0.055 0.000 0.908 123 L HN 0.244 nan 8.230 nan 0.000 0.438 124 A N 0.100 122.995 122.820 0.124 0.000 1.929 124 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 124 A C 2.405 180.126 177.584 0.228 0.000 1.176 124 A CA 1.297 53.415 52.037 0.135 0.000 0.628 124 A CB -0.993 18.050 19.000 0.071 0.000 0.816 124 A HN 0.401 nan 8.150 nan 0.000 0.444 125 G N -0.196 108.791 108.800 0.310 0.000 2.459 125 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 125 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 125 G C 1.547 176.506 174.900 0.099 0.000 1.183 125 G CA 1.320 46.536 45.100 0.193 0.000 0.776 125 G HN 0.277 nan 8.290 nan 0.000 0.552 126 V N 1.112 121.076 119.914 0.083 0.000 2.233 126 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 126 V C 2.719 178.847 176.094 0.057 0.000 1.050 126 V CA 1.869 64.203 62.300 0.057 0.000 1.010 126 V CB -0.566 31.287 31.823 0.050 0.000 0.637 126 V HN 0.417 nan 8.190 nan 0.000 0.444 127 L N -0.625 120.636 121.223 0.064 0.000 2.450 127 L HA -0.078 4.262 4.340 -0.000 0.000 0.225 127 L C 0.785 177.688 176.870 0.056 0.000 1.145 127 L CA 0.890 55.762 54.840 0.054 0.000 0.801 127 L CB 0.079 42.168 42.059 0.051 0.000 0.924 127 L HN 0.145 nan 8.230 nan 0.000 0.447 128 V N 0.000 119.956 119.914 0.070 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.341 62.300 0.068 0.000 1.235 128 V CB 0.000 31.880 31.823 0.095 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556