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 2ws3_1_C 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 28.740 28.738 0.003 0.000 1.108 9 R N 2.455 122.956 120.500 0.002 0.000 2.582 9 R HA 0.470 4.810 4.340 -0.000 0.000 0.271 9 R C -1.851 174.451 176.300 0.003 0.000 1.078 9 R CA -0.999 55.102 56.100 0.002 0.000 1.127 9 R CB 0.318 30.619 30.300 0.002 0.000 1.038 9 R HN 0.461 nan 8.270 nan 0.000 0.500 10 P HA 0.192 nan 4.420 nan 0.000 0.278 10 P C -1.061 176.241 177.300 0.005 0.000 1.258 10 P CA -0.490 62.612 63.100 0.004 0.000 0.811 10 P CB 1.146 32.849 31.700 0.004 0.000 1.063 11 V N -1.547 118.371 119.914 0.006 0.000 3.040 11 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 11 V C -0.543 175.555 176.094 0.008 0.000 1.115 11 V CA -1.066 61.238 62.300 0.006 0.000 0.998 11 V CB 1.864 33.692 31.823 0.008 0.000 1.042 11 V HN 0.564 nan 8.190 nan 0.000 0.433 12 N N 3.226 121.929 118.700 0.006 0.000 2.521 12 N HA 0.346 5.086 4.740 -0.000 0.000 0.236 12 N C -0.438 175.079 175.510 0.013 0.000 1.067 12 N CA -0.316 52.738 53.050 0.007 0.000 0.939 12 N CB 0.809 39.296 38.487 -0.001 0.000 1.201 12 N HN 0.731 nan 8.380 nan 0.000 0.511 13 L N 2.155 123.391 121.223 0.022 0.000 3.333 13 L HA 0.324 4.663 4.340 -0.000 0.000 0.299 13 L C -0.209 176.691 176.870 0.051 0.000 1.256 13 L CA -0.173 54.689 54.840 0.037 0.000 1.037 13 L CB -0.252 41.829 42.059 0.036 0.000 1.423 13 L HN 0.443 nan 8.230 nan 0.000 0.605 14 D N 0.699 121.124 120.400 0.042 0.000 2.356 14 D HA -0.034 4.606 4.640 -0.000 0.000 0.272 14 D C 1.386 177.734 176.300 0.080 0.000 1.337 14 D CA 0.395 54.425 54.000 0.050 0.000 0.970 14 D CB 0.597 41.418 40.800 0.035 0.000 1.092 14 D HN 0.237 nan 8.370 nan 0.000 0.516 15 L N 2.961 124.251 121.223 0.113 0.000 2.456 15 L HA -0.148 4.192 4.340 -0.000 0.000 0.224 15 L C 2.167 179.174 176.870 0.228 0.000 1.148 15 L CA 0.698 55.664 54.840 0.209 0.000 0.825 15 L CB -0.185 41.985 42.059 0.184 0.000 0.937 15 L HN 0.435 nan 8.230 nan 0.000 0.450 16 Q N -0.691 119.187 119.800 0.129 0.000 2.389 16 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 16 Q C 1.753 177.803 176.000 0.085 0.000 0.944 16 Q CA 1.464 57.333 55.803 0.109 0.000 0.908 16 Q CB 0.064 28.843 28.738 0.068 0.000 1.002 16 Q HN 0.550 nan 8.270 nan 0.000 0.493 17 T N -2.001 112.589 114.554 0.061 0.000 3.235 17 T HA 0.335 4.685 4.350 -0.000 0.000 0.251 17 T C 0.431 175.123 174.700 -0.014 0.000 1.060 17 T CA -0.117 61.996 62.100 0.023 0.000 0.949 17 T CB -0.118 68.758 68.868 0.013 0.000 1.020 17 T HN -0.013 nan 8.240 nan 0.000 0.564 18 I N 1.884 122.441 120.570 -0.022 0.000 2.466 18 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 18 I C -0.237 175.710 176.117 -0.282 0.000 1.026 18 I CA -1.298 59.880 61.300 -0.202 0.000 1.078 18 I CB 1.819 39.613 38.000 -0.343 0.000 1.249 18 I HN -0.098 nan 8.210 nan 0.000 0.429 19 R N 4.776 125.116 120.500 -0.266 0.000 2.543 19 R HA 0.402 4.742 4.340 -0.000 0.000 0.277 19 R C -1.226 174.848 176.300 -0.377 0.000 1.074 19 R CA 0.042 56.043 56.100 -0.165 0.000 1.076 19 R CB 0.238 30.489 30.300 -0.083 0.000 0.993 19 R HN 0.325 nan 8.270 nan 0.000 0.459 20 F N 3.375 123.353 119.950 0.046 0.000 2.518 20 F HA 0.365 4.893 4.527 0.000 0.000 0.323 20 F C -1.340 174.511 175.800 0.085 0.000 1.129 20 F CA -1.931 56.104 58.000 0.058 0.000 0.920 20 F CB 1.475 40.510 39.000 0.057 0.000 1.160 20 F HN 0.378 nan 8.300 nan 0.000 0.440 21 P HA 0.246 nan 4.420 nan 0.000 0.275 21 P C 1.053 178.504 177.300 0.253 0.000 1.266 21 P CA -0.342 62.912 63.100 0.257 0.000 0.793 21 P CB 1.386 33.281 31.700 0.325 0.000 1.074 22 I N 0.378 121.072 120.570 0.207 0.000 2.361 22 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 22 I C 1.988 178.212 176.117 0.178 0.000 1.133 22 I CA 2.090 63.503 61.300 0.189 0.000 1.413 22 I CB -0.296 37.775 38.000 0.117 0.000 1.073 22 I HN 0.481 nan 8.210 nan 0.000 0.424 23 T N -1.261 113.384 114.554 0.152 0.000 2.915 23 T HA 0.004 4.354 4.350 -0.000 0.000 0.269 23 T C 1.889 176.680 174.700 0.152 0.000 1.071 23 T CA 0.813 62.983 62.100 0.118 0.000 1.132 23 T CB -0.563 68.386 68.868 0.134 0.000 0.878 23 T HN 0.361 nan 8.240 nan 0.000 0.479 24 A N 1.825 124.765 122.820 0.199 0.000 1.929 24 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 24 A C 2.337 180.012 177.584 0.152 0.000 1.176 24 A CA 0.858 53.016 52.037 0.201 0.000 0.628 24 A CB -0.559 18.636 19.000 0.326 0.000 0.816 24 A HN 0.436 nan 8.150 nan 0.000 0.444 25 I N 0.319 120.993 120.570 0.173 0.000 2.179 25 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 25 I C 2.967 179.217 176.117 0.222 0.000 1.088 25 I CA 1.491 62.875 61.300 0.140 0.000 1.357 25 I CB -1.718 36.388 38.000 0.177 0.000 1.051 25 I HN 0.355 nan 8.210 nan 0.000 0.409 26 A N 0.039 123.067 122.820 0.347 0.000 1.917 26 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 26 A C 2.659 180.455 177.584 0.354 0.000 1.182 26 A CA 2.470 54.784 52.037 0.462 0.000 0.633 26 A CB -0.916 18.249 19.000 0.275 0.000 0.819 26 A HN 0.425 nan 8.150 nan 0.000 0.448 27 S N -0.989 114.840 115.700 0.216 0.000 2.357 27 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 27 S C 1.872 176.591 174.600 0.198 0.000 1.031 27 S CA 1.245 59.558 58.200 0.188 0.000 0.982 27 S CB -0.397 62.874 63.200 0.118 0.000 0.853 27 S HN 0.511 nan 8.310 nan 0.000 0.458 28 I N 1.683 122.322 120.570 0.117 0.000 2.361 28 I HA -0.063 4.107 4.170 -0.000 0.000 0.251 28 I C 1.755 177.902 176.117 0.049 0.000 1.133 28 I CA 1.328 62.658 61.300 0.049 0.000 1.413 28 I CB -0.258 37.708 38.000 -0.057 0.000 1.073 28 I HN 0.319 nan 8.210 nan 0.000 0.424 29 L N -0.808 120.456 121.223 0.069 0.000 2.217 29 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 29 L C 2.437 179.377 176.870 0.117 0.000 1.107 29 L CA 1.193 55.996 54.840 -0.063 0.000 0.783 29 L CB -0.764 41.102 42.059 -0.321 0.000 0.919 29 L HN 0.357 nan 8.230 nan 0.000 0.442 30 H N 0.248 119.505 119.070 0.312 0.000 2.423 30 H HA -0.163 4.393 4.556 -0.000 0.000 0.297 30 H C 2.417 177.884 175.328 0.233 0.000 1.075 30 H CA 1.599 57.860 56.048 0.356 0.000 1.342 30 H CB 0.204 30.099 29.762 0.223 0.000 1.395 30 H HN 0.093 nan 8.280 nan 0.000 0.530 31 R N -0.225 120.393 120.500 0.197 0.000 2.066 31 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 31 R C 1.955 178.277 176.300 0.038 0.000 1.131 31 R CA 1.571 57.734 56.100 0.105 0.000 0.955 31 R CB -0.379 29.978 30.300 0.095 0.000 0.851 31 R HN 0.225 nan 8.270 nan 0.000 0.432 32 V N 1.200 121.122 119.914 0.013 0.000 2.237 32 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 32 V C 2.511 178.584 176.094 -0.036 0.000 1.046 32 V CA 2.170 64.454 62.300 -0.028 0.000 1.007 32 V CB -0.795 30.988 31.823 -0.065 0.000 0.638 32 V HN 0.680 nan 8.190 nan 0.000 0.445 33 S N 1.079 116.759 115.700 -0.033 0.000 2.392 33 S HA -0.198 4.272 4.470 -0.000 0.000 0.232 33 S C 2.054 176.623 174.600 -0.052 0.000 1.041 33 S CA 1.910 60.101 58.200 -0.015 0.000 1.026 33 S CB -1.123 62.151 63.200 0.123 0.000 0.845 33 S HN 0.609 nan 8.310 nan 0.000 0.465 34 G N 1.117 109.906 108.800 -0.019 0.000 2.421 34 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 34 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 34 G C 1.479 176.310 174.900 -0.115 0.000 1.171 34 G CA 1.004 45.975 45.100 -0.215 0.000 0.775 34 G HN 0.524 nan 8.290 nan 0.000 0.543 35 V N 1.048 120.942 119.914 -0.033 0.000 2.407 35 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 35 V C 2.756 178.891 176.094 0.068 0.000 1.055 35 V CA 1.388 63.706 62.300 0.030 0.000 1.049 35 V CB -0.394 31.438 31.823 0.016 0.000 0.662 35 V HN 0.369 nan 8.190 nan 0.000 0.455 36 I N 0.083 120.646 120.570 -0.011 0.000 2.142 36 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 36 I C 2.586 178.669 176.117 -0.057 0.000 1.078 36 I CA 1.961 63.237 61.300 -0.040 0.000 1.343 36 I CB -0.596 37.355 38.000 -0.081 0.000 1.046 36 I HN 0.275 nan 8.210 nan 0.000 0.405 37 T N 0.918 115.416 114.554 -0.093 0.000 2.803 37 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 37 T C 1.598 176.266 174.700 -0.052 0.000 1.052 37 T CA 1.407 63.435 62.100 -0.120 0.000 1.136 37 T CB -0.410 68.315 68.868 -0.238 0.000 0.864 37 T HN 0.310 nan 8.240 nan 0.000 0.467 38 F N 2.161 122.026 119.950 -0.142 0.000 2.069 38 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 38 F C 2.166 177.924 175.800 -0.071 0.000 1.113 38 F CA 0.988 58.929 58.000 -0.098 0.000 1.214 38 F CB -0.810 38.139 39.000 -0.085 0.000 0.978 38 F HN -0.043 nan 8.300 nan 0.000 0.474 39 V N 0.981 120.663 119.914 -0.387 0.000 2.407 39 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 39 V C 2.835 178.760 176.094 -0.282 0.000 1.055 39 V CA 1.638 63.678 62.300 -0.434 0.000 1.049 39 V CB -1.869 29.833 31.823 -0.202 0.000 0.662 39 V HN 0.527 nan 8.190 nan 0.000 0.455 40 A N -0.019 122.692 122.820 -0.182 0.000 1.940 40 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 40 A C 2.419 179.937 177.584 -0.111 0.000 1.176 40 A CA 2.163 54.123 52.037 -0.128 0.000 0.631 40 A CB -0.709 18.224 19.000 -0.110 0.000 0.814 40 A HN 0.351 nan 8.150 nan 0.000 0.446 41 V N -0.218 119.616 119.914 -0.133 0.000 2.343 41 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 41 V C 2.806 178.852 176.094 -0.080 0.000 1.051 41 V CA 1.950 64.195 62.300 -0.090 0.000 1.036 41 V CB -1.365 30.414 31.823 -0.073 0.000 0.654 41 V HN 0.626 nan 8.190 nan 0.000 0.451 42 G N -0.212 108.499 108.800 -0.148 0.000 2.418 42 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 42 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 42 G C 1.583 176.485 174.900 0.004 0.000 1.158 42 G CA 1.088 46.129 45.100 -0.098 0.000 0.771 42 G HN 0.481 nan 8.290 nan 0.000 0.545 43 I N 0.404 120.964 120.570 -0.017 0.000 2.142 43 I HA -0.136 4.034 4.170 -0.000 0.000 0.240 43 I C 2.709 178.931 176.117 0.175 0.000 1.078 43 I CA 0.794 62.150 61.300 0.093 0.000 1.343 43 I CB -0.205 37.806 38.000 0.019 0.000 1.046 43 I HN 0.115 nan 8.210 nan 0.000 0.405 44 L N 0.005 121.267 121.223 0.064 0.000 2.131 44 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 44 L C 2.514 179.412 176.870 0.046 0.000 1.092 44 L CA 1.187 56.052 54.840 0.042 0.000 0.759 44 L CB -0.478 41.581 42.059 -0.001 0.000 0.903 44 L HN 0.330 nan 8.230 nan 0.000 0.435 45 L N -1.378 119.881 121.223 0.060 0.000 2.072 45 L HA -0.218 4.121 4.340 -0.000 0.000 0.205 45 L C 2.468 179.391 176.870 0.089 0.000 1.079 45 L CA 1.319 56.193 54.840 0.056 0.000 0.752 45 L CB -0.418 41.669 42.059 0.047 0.000 0.906 45 L HN 0.423 nan 8.230 nan 0.000 0.436 46 W N 0.568 121.845 121.300 -0.038 0.000 2.358 46 W HA -0.259 4.401 4.660 -0.000 0.000 0.303 46 W C 2.197 178.702 176.519 -0.023 0.000 1.208 46 W CA 1.484 58.811 57.345 -0.030 0.000 1.274 46 W CB -0.218 29.220 29.460 -0.037 0.000 1.138 46 W HN 0.043 nan 8.180 nan 0.000 0.515 47 L N 0.396 121.509 121.223 -0.182 0.000 2.093 47 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 47 L C 2.405 179.114 176.870 -0.268 0.000 1.085 47 L CA 1.733 56.344 54.840 -0.382 0.000 0.755 47 L CB -0.923 41.058 42.059 -0.130 0.000 0.904 47 L HN 0.162 nan 8.230 nan 0.000 0.435 48 L N -0.585 120.559 121.223 -0.132 0.000 2.056 48 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 48 L C 2.310 179.125 176.870 -0.092 0.000 1.078 48 L CA 1.890 56.682 54.840 -0.080 0.000 0.749 48 L CB -1.174 40.866 42.059 -0.030 0.000 0.901 48 L HN 0.260 nan 8.230 nan 0.000 0.433 49 G N -1.629 107.104 108.800 -0.112 0.000 2.459 49 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 49 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 49 G C 1.468 176.282 174.900 -0.144 0.000 1.183 49 G CA 1.323 46.362 45.100 -0.101 0.000 0.776 49 G HN 0.402 nan 8.290 nan 0.000 0.552 50 T N 1.139 115.524 114.554 -0.281 0.000 2.622 50 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 50 T C 2.700 177.315 174.700 -0.142 0.000 1.047 50 T CA 2.193 64.130 62.100 -0.272 0.000 1.159 50 T CB -0.506 68.070 68.868 -0.486 0.000 0.863 50 T HN 0.516 nan 8.240 nan 0.000 0.422 51 S N 0.316 115.938 115.700 -0.130 0.000 2.595 51 S HA 0.113 4.583 4.470 -0.000 0.000 0.235 51 S C 1.454 176.123 174.600 0.115 0.000 0.974 51 S CA 0.505 58.705 58.200 0.001 0.000 0.942 51 S CB -0.474 62.711 63.200 -0.024 0.000 0.766 51 S HN 0.484 nan 8.310 nan 0.000 0.536 52 L N 0.575 121.817 121.223 0.031 0.000 2.993 52 L HA 0.194 4.534 4.340 -0.000 0.000 0.264 52 L C 2.339 179.213 176.870 0.007 0.000 1.154 52 L CA 0.643 55.499 54.840 0.026 0.000 0.972 52 L CB 0.042 42.105 42.059 0.007 0.000 1.373 52 L HN 0.445 nan 8.230 nan 0.000 0.564 53 S N -0.383 115.315 115.700 -0.004 0.000 2.402 53 S HA 0.004 4.474 4.470 -0.000 0.000 0.229 53 S C 0.811 175.411 174.600 -0.000 0.000 1.021 53 S CA 0.556 58.751 58.200 -0.008 0.000 0.974 53 S CB -0.112 63.077 63.200 -0.018 0.000 0.800 53 S HN 0.418 nan 8.310 nan 0.000 0.484 54 S N -0.882 114.825 115.700 0.010 0.000 2.595 54 S HA 0.512 4.981 4.470 -0.000 0.000 0.270 54 S C -3.031 171.588 174.600 0.032 0.000 1.145 54 S CA -1.113 57.094 58.200 0.012 0.000 0.825 54 S CB 0.970 64.175 63.200 0.009 0.000 1.107 54 S HN -0.029 nan 8.310 nan 0.000 0.461 55 P HA -0.072 nan 4.420 nan 0.000 0.217 55 P C 1.240 178.595 177.300 0.092 0.000 1.148 55 P CA 1.278 64.397 63.100 0.032 0.000 0.828 55 P CB 0.130 31.831 31.700 0.002 0.000 0.783 56 E N -0.553 119.682 120.200 0.059 0.000 2.107 56 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 56 E C 2.192 178.822 176.600 0.049 0.000 0.982 56 E CA 1.099 57.530 56.400 0.052 0.000 0.809 56 E CB -0.769 28.948 29.700 0.028 0.000 0.756 56 E HN 0.157 nan 8.360 nan 0.000 0.459 57 G N 0.669 109.495 108.800 0.043 0.000 2.418 57 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 57 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 57 G C 1.355 176.268 174.900 0.021 0.000 1.158 57 G CA 0.694 45.800 45.100 0.009 0.000 0.771 57 G HN 0.375 nan 8.290 nan 0.000 0.545 58 F N 1.406 121.321 119.950 -0.060 0.000 2.102 58 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 58 F C 2.664 178.437 175.800 -0.044 0.000 1.105 58 F CA 2.044 60.011 58.000 -0.056 0.000 1.239 58 F CB -0.067 38.908 39.000 -0.042 0.000 0.991 58 F HN 0.230 nan 8.300 nan 0.000 0.474 59 E N -0.295 119.978 120.200 0.122 0.000 2.110 59 E HA -0.303 4.047 4.350 -0.000 0.000 0.193 59 E C 2.188 178.734 176.600 -0.090 0.000 0.988 59 E CA 1.309 57.716 56.400 0.012 0.000 0.804 59 E CB -0.296 29.455 29.700 0.086 0.000 0.745 59 E HN 0.589 nan 8.360 nan 0.000 0.458 60 Q N 0.058 119.815 119.800 -0.072 0.000 2.119 60 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 60 Q C 1.993 177.911 176.000 -0.137 0.000 0.972 60 Q CA 1.252 57.007 55.803 -0.080 0.000 0.847 60 Q CB -0.005 28.697 28.738 -0.059 0.000 0.903 60 Q HN 0.230 nan 8.270 nan 0.000 0.433 61 A N -0.301 122.388 122.820 -0.218 0.000 1.970 61 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 61 A C 2.135 179.543 177.584 -0.294 0.000 1.170 61 A CA 1.243 53.118 52.037 -0.271 0.000 0.645 61 A CB -0.199 18.612 19.000 -0.316 0.000 0.816 61 A HN 0.394 nan 8.150 nan 0.000 0.447 62 S N 0.537 116.001 115.700 -0.393 0.000 2.383 62 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 62 S C 2.213 176.723 174.600 -0.150 0.000 1.026 62 S CA 1.038 59.050 58.200 -0.314 0.000 0.981 62 S CB -0.391 62.598 63.200 -0.351 0.000 0.818 62 S HN 0.757 nan 8.310 nan 0.000 0.472 63 A N 1.517 124.267 122.820 -0.117 0.000 1.930 63 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 63 A C 2.077 179.645 177.584 -0.025 0.000 1.175 63 A CA 0.915 52.922 52.037 -0.050 0.000 0.627 63 A CB -0.642 18.337 19.000 -0.034 0.000 0.815 63 A HN 0.459 nan 8.150 nan 0.000 0.443 64 I N -0.754 119.791 120.570 -0.043 0.000 2.179 64 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 64 I C 2.430 178.549 176.117 0.004 0.000 1.088 64 I CA 1.104 62.403 61.300 -0.003 0.000 1.357 64 I CB -0.245 37.744 38.000 -0.019 0.000 1.051 64 I HN 0.227 nan 8.210 nan 0.000 0.409 65 M N 0.357 119.933 119.600 -0.039 0.000 2.358 65 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 65 M C 2.252 178.555 176.300 0.004 0.000 1.064 65 M CA 1.299 56.582 55.300 -0.028 0.000 1.093 65 M CB -1.637 30.923 32.600 -0.067 0.000 1.401 65 M HN 0.326 nan 8.290 nan 0.000 0.440 66 G N -0.626 108.179 108.800 0.008 0.000 2.403 66 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.216 66 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.216 66 G C 0.814 175.764 174.900 0.083 0.000 1.154 66 G CA 0.511 45.634 45.100 0.038 0.000 0.784 66 G HN 0.517 nan 8.290 nan 0.000 0.538 67 S N 0.018 115.771 115.700 0.089 0.000 2.626 67 S HA -0.043 4.427 4.470 -0.000 0.000 0.303 67 S C 1.160 175.864 174.600 0.172 0.000 1.256 67 S CA -0.242 58.042 58.200 0.140 0.000 1.069 67 S CB -0.006 63.278 63.200 0.141 0.000 0.807 67 S HN 0.361 nan 8.310 nan 0.000 0.500 68 F N 6.700 126.718 119.950 0.114 0.000 2.171 68 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 68 F C 1.386 177.300 175.800 0.189 0.000 1.090 68 F CA 1.675 59.747 58.000 0.121 0.000 1.293 68 F CB -0.624 38.431 39.000 0.092 0.000 1.013 68 F HN 0.778 nan 8.300 nan 0.000 0.486 69 F N 0.465 120.235 119.950 -0.300 0.000 2.171 69 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 69 F C 2.080 177.782 175.800 -0.163 0.000 1.090 69 F CA 1.784 59.584 58.000 -0.332 0.000 1.293 69 F CB -0.811 38.131 39.000 -0.097 0.000 1.013 69 F HN -0.116 nan 8.300 nan 0.000 0.486 70 V N 0.480 120.333 119.914 -0.102 0.000 2.307 70 V HA -0.293 3.826 4.120 -0.000 0.000 0.245 70 V C 2.364 178.383 176.094 -0.125 0.000 1.045 70 V CA 2.149 64.382 62.300 -0.111 0.000 1.024 70 V CB -0.661 31.175 31.823 0.022 0.000 0.651 70 V HN 0.235 nan 8.190 nan 0.000 0.449 71 K N -0.743 119.603 120.400 -0.090 0.000 2.113 71 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 71 K C 1.996 178.560 176.600 -0.059 0.000 1.047 71 K CA 2.077 58.338 56.287 -0.043 0.000 0.928 71 K CB -0.363 32.154 32.500 0.027 0.000 0.716 71 K HN 0.476 nan 8.250 nan 0.000 0.446 72 F N 1.391 121.125 119.950 -0.361 0.000 2.039 72 F HA -0.148 4.379 4.527 -0.000 0.000 0.294 72 F C 1.959 177.694 175.800 -0.108 0.000 1.130 72 F CA 1.324 59.159 58.000 -0.276 0.000 1.189 72 F CB -0.257 38.420 39.000 -0.539 0.000 0.983 72 F HN -0.144 nan 8.300 nan 0.000 0.471 73 I N -0.085 120.385 120.570 -0.166 0.000 2.194 73 I HA -0.371 3.799 4.170 -0.000 0.000 0.246 73 I C 2.417 178.416 176.117 -0.196 0.000 1.093 73 I CA 1.667 62.842 61.300 -0.209 0.000 1.355 73 I CB -0.425 37.429 38.000 -0.244 0.000 1.046 73 I HN 0.343 nan 8.210 nan 0.000 0.413 74 M N 0.074 119.595 119.600 -0.131 0.000 2.117 74 M HA -0.255 4.225 4.480 -0.000 0.000 0.262 74 M C 1.995 178.250 176.300 -0.076 0.000 1.065 74 M CA 1.848 57.099 55.300 -0.082 0.000 1.114 74 M CB -0.839 31.740 32.600 -0.034 0.000 1.361 74 M HN 0.405 nan 8.290 nan 0.000 0.408 75 W N 0.213 121.360 121.300 -0.254 0.000 2.388 75 W HA 0.052 4.712 4.660 -0.000 0.000 0.294 75 W C 1.902 178.249 176.519 -0.287 0.000 1.212 75 W CA 2.046 59.244 57.345 -0.244 0.000 1.271 75 W CB -0.929 28.381 29.460 -0.251 0.000 1.126 75 W HN 0.259 nan 8.180 nan 0.000 0.535 76 G N 1.195 109.673 108.800 -0.538 0.000 2.453 76 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.215 76 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.215 76 G C 1.562 176.158 174.900 -0.507 0.000 1.201 76 G CA 1.630 46.294 45.100 -0.725 0.000 0.784 76 G HN 0.349 nan 8.290 nan 0.000 0.545 77 I N 0.436 120.812 120.570 -0.324 0.000 2.143 77 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 77 I C 2.754 178.730 176.117 -0.235 0.000 1.068 77 I CA 1.169 62.331 61.300 -0.230 0.000 1.326 77 I CB -0.175 37.730 38.000 -0.158 0.000 1.028 77 I HN 0.150 nan 8.210 nan 0.000 0.412 78 L N -0.575 120.491 121.223 -0.261 0.000 2.217 78 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 78 L C 2.503 179.204 176.870 -0.281 0.000 1.107 78 L CA 1.074 55.785 54.840 -0.216 0.000 0.783 78 L CB -0.666 41.302 42.059 -0.152 0.000 0.919 78 L HN 0.244 nan 8.230 nan 0.000 0.442 79 T N -0.026 114.222 114.554 -0.510 0.000 2.701 79 T HA -0.151 4.199 4.350 -0.000 0.000 0.263 79 T C 2.086 176.626 174.700 -0.267 0.000 1.040 79 T CA 1.325 63.115 62.100 -0.516 0.000 1.147 79 T CB -0.235 68.037 68.868 -0.993 0.000 0.865 79 T HN 0.421 nan 8.240 nan 0.000 0.426 80 A N 1.476 124.129 122.820 -0.279 0.000 1.873 80 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 80 A C 2.277 179.852 177.584 -0.014 0.000 1.193 80 A CA 1.747 53.699 52.037 -0.141 0.000 0.629 80 A CB -1.017 17.880 19.000 -0.171 0.000 0.826 80 A HN 0.416 nan 8.150 nan 0.000 0.447 81 L N -0.325 120.860 121.223 -0.063 0.000 2.012 81 L HA -0.102 4.237 4.340 -0.000 0.000 0.210 81 L C 2.709 179.610 176.870 0.052 0.000 1.073 81 L CA 2.387 57.220 54.840 -0.011 0.000 0.748 81 L CB -0.757 41.272 42.059 -0.050 0.000 0.891 81 L HN 0.362 nan 8.230 nan 0.000 0.431 82 A N -1.486 121.341 122.820 0.012 0.000 1.940 82 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 82 A C 2.274 179.907 177.584 0.082 0.000 1.176 82 A CA 1.938 53.993 52.037 0.030 0.000 0.631 82 A CB -1.205 17.791 19.000 -0.006 0.000 0.814 82 A HN 0.663 nan 8.150 nan 0.000 0.446 83 Y N -0.404 119.897 120.300 0.001 0.000 2.070 83 Y HA -0.296 4.254 4.550 -0.000 0.000 0.279 83 Y C 2.413 178.383 175.900 0.117 0.000 1.134 83 Y CA 2.533 60.664 58.100 0.051 0.000 1.113 83 Y CB -0.816 37.654 38.460 0.017 0.000 0.981 83 Y HN 0.560 nan 8.280 nan 0.000 0.487 84 H N -0.697 118.500 119.070 0.211 0.000 2.400 84 H HA -0.222 4.334 4.556 -0.000 0.000 0.295 84 H C 2.004 177.380 175.328 0.079 0.000 1.118 84 H CA 2.655 58.753 56.048 0.083 0.000 1.256 84 H CB -0.394 29.345 29.762 -0.039 0.000 1.365 84 H HN 0.282 nan 8.280 nan 0.000 0.502 85 V N -0.827 119.171 119.914 0.139 0.000 2.283 85 V HA -0.218 3.902 4.120 -0.000 0.000 0.243 85 V C 2.523 178.607 176.094 -0.017 0.000 1.039 85 V CA 1.499 63.840 62.300 0.069 0.000 1.016 85 V CB -0.516 31.348 31.823 0.068 0.000 0.650 85 V HN 0.329 nan 8.190 nan 0.000 0.449 86 V N -0.086 119.792 119.914 -0.060 0.000 2.343 86 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 86 V C 2.355 178.352 176.094 -0.162 0.000 1.051 86 V CA 1.878 64.119 62.300 -0.099 0.000 1.036 86 V CB -0.431 31.333 31.823 -0.097 0.000 0.654 86 V HN 0.424 nan 8.190 nan 0.000 0.451 87 V N 0.758 120.512 119.914 -0.268 0.000 2.871 87 V HA -0.020 4.100 4.120 -0.000 0.000 0.256 87 V C 2.446 178.387 176.094 -0.254 0.000 1.082 87 V CA 1.655 63.778 62.300 -0.296 0.000 1.105 87 V CB -0.860 30.662 31.823 -0.501 0.000 0.713 87 V HN 0.598 nan 8.190 nan 0.000 0.473 88 G N -0.210 108.497 108.800 -0.155 0.000 2.430 88 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 88 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 88 G C 1.539 176.368 174.900 -0.118 0.000 1.146 88 G CA 0.373 45.376 45.100 -0.161 0.000 0.793 88 G HN 0.469 nan 8.290 nan 0.000 0.537 89 I N 0.284 120.802 120.570 -0.086 0.000 2.315 89 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 89 I C 2.798 178.867 176.117 -0.080 0.000 1.117 89 I CA 0.906 62.165 61.300 -0.067 0.000 1.404 89 I CB -0.144 37.833 38.000 -0.038 0.000 1.071 89 I HN 0.138 nan 8.210 nan 0.000 0.419 90 R N 0.316 120.756 120.500 -0.101 0.000 2.082 90 R HA -0.271 4.069 4.340 -0.000 0.000 0.234 90 R C 2.623 178.857 176.300 -0.110 0.000 1.136 90 R CA 1.879 57.912 56.100 -0.111 0.000 0.935 90 R CB -0.591 29.618 30.300 -0.152 0.000 0.842 90 R HN 0.340 nan 8.270 nan 0.000 0.430 91 H N 0.676 119.604 119.070 -0.236 0.000 2.289 91 H HA -0.167 4.389 4.556 0.000 0.000 0.294 91 H C 2.117 177.277 175.328 -0.279 0.000 1.095 91 H CA 2.513 58.409 56.048 -0.254 0.000 1.256 91 H CB -0.286 29.282 29.762 -0.324 0.000 1.359 91 H HN 0.294 nan 8.280 nan 0.000 0.487 92 M N -0.649 118.867 119.600 -0.140 0.000 2.213 92 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 92 M C 2.675 178.640 176.300 -0.560 0.000 1.062 92 M CA 1.289 56.330 55.300 -0.432 0.000 1.105 92 M CB -0.139 32.225 32.600 -0.392 0.000 1.385 92 M HN 0.255 nan 8.290 nan 0.000 0.417 93 M N -0.633 118.834 119.600 -0.221 0.000 2.117 93 M HA -0.232 4.248 4.480 -0.000 0.000 0.262 93 M C 2.254 178.501 176.300 -0.088 0.000 1.065 93 M CA 1.669 56.947 55.300 -0.036 0.000 1.114 93 M CB -0.365 32.275 32.600 0.066 0.000 1.361 93 M HN 0.310 nan 8.290 nan 0.000 0.408 94 M N 0.063 119.591 119.600 -0.120 0.000 2.080 94 M HA -0.238 4.242 4.480 -0.000 0.000 0.260 94 M C 1.445 177.673 176.300 -0.120 0.000 1.068 94 M CA 1.494 56.728 55.300 -0.110 0.000 1.109 94 M CB -0.650 31.865 32.600 -0.141 0.000 1.342 94 M HN 0.177 nan 8.290 nan 0.000 0.405 95 D N -0.063 120.225 120.400 -0.187 0.000 2.221 95 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 95 D C 1.204 177.500 176.300 -0.006 0.000 0.982 95 D CA 1.285 55.193 54.000 -0.153 0.000 0.857 95 D CB -0.118 40.523 40.800 -0.265 0.000 0.934 95 D HN 0.309 nan 8.370 nan 0.000 0.475 96 F N -0.722 119.129 119.950 -0.165 0.000 2.641 96 F HA 0.366 4.893 4.527 -0.000 0.000 0.302 96 F C 1.934 177.435 175.800 -0.499 0.000 1.098 96 F CA -0.342 57.457 58.000 -0.334 0.000 1.318 96 F CB 0.030 38.769 39.000 -0.435 0.000 1.035 96 F HN -0.011 nan 8.300 nan 0.000 0.551 97 G N -0.625 108.084 108.800 -0.151 0.000 2.179 97 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.260 97 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.260 97 G C 0.925 175.779 174.900 -0.078 0.000 0.977 97 G CA 0.376 45.399 45.100 -0.128 0.000 0.641 97 G HN 0.332 nan 8.290 nan 0.000 0.533 98 Y N -0.009 120.326 120.300 0.058 0.000 2.509 98 Y HA 0.409 4.959 4.550 -0.000 0.000 0.293 98 Y C 1.783 177.681 175.900 -0.003 0.000 1.133 98 Y CA 0.524 58.643 58.100 0.031 0.000 1.283 98 Y CB 0.088 38.573 38.460 0.041 0.000 1.001 98 Y HN 0.303 nan 8.280 nan 0.000 0.555 99 L N 0.012 121.294 121.223 0.099 0.000 2.362 99 L HA 0.337 4.677 4.340 -0.000 0.000 0.271 99 L C 0.052 176.923 176.870 0.001 0.000 1.002 99 L CA -0.963 53.895 54.840 0.031 0.000 0.818 99 L CB 2.357 44.409 42.059 -0.011 0.000 1.298 99 L HN -0.068 nan 8.230 nan 0.000 0.420 100 E N 0.957 121.154 120.200 -0.005 0.000 2.408 100 E HA 0.023 4.373 4.350 -0.000 0.000 0.259 100 E C -0.277 176.309 176.600 -0.023 0.000 1.110 100 E CA 0.050 56.444 56.400 -0.010 0.000 0.929 100 E CB 0.853 30.549 29.700 -0.007 0.000 0.971 100 E HN 0.507 nan 8.360 nan 0.000 0.438 101 E N 0.620 120.811 120.200 -0.015 0.000 2.496 101 E HA 0.026 4.376 4.350 -0.000 0.000 0.202 101 E C -0.280 176.328 176.600 0.013 0.000 1.021 101 E CA -0.157 56.234 56.400 -0.014 0.000 1.015 101 E CB 0.482 30.171 29.700 -0.018 0.000 1.102 101 E HN 0.454 nan 8.360 nan 0.000 0.452 102 T N -2.407 112.158 114.554 0.019 0.000 2.849 102 T HA 0.078 4.427 4.350 -0.000 0.000 0.284 102 T C 0.810 175.571 174.700 0.102 0.000 1.004 102 T CA -0.721 61.411 62.100 0.053 0.000 1.021 102 T CB 0.907 69.796 68.868 0.035 0.000 1.013 102 T HN -0.004 nan 8.240 nan 0.000 0.527 103 F N 1.286 121.218 119.950 -0.030 0.000 2.186 103 F HA 0.037 4.563 4.527 -0.000 0.000 0.299 103 F C 2.186 177.967 175.800 -0.032 0.000 1.090 103 F CA 1.362 59.344 58.000 -0.030 0.000 1.307 103 F CB -0.575 38.412 39.000 -0.021 0.000 1.019 103 F HN 0.615 nan 8.300 nan 0.000 0.489 104 E N 0.576 120.701 120.200 -0.125 0.000 2.051 104 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 104 E C 2.392 178.883 176.600 -0.183 0.000 0.991 104 E CA 1.329 57.600 56.400 -0.214 0.000 0.799 104 E CB -1.027 28.615 29.700 -0.097 0.000 0.748 104 E HN 0.416 nan 8.360 nan 0.000 0.449 105 A N 0.793 123.550 122.820 -0.104 0.000 2.172 105 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 105 A C 2.269 179.783 177.584 -0.117 0.000 1.154 105 A CA 1.546 53.528 52.037 -0.092 0.000 0.701 105 A CB -0.626 18.343 19.000 -0.052 0.000 0.789 105 A HN 0.303 nan 8.150 nan 0.000 0.465 106 G N -0.256 108.463 108.800 -0.135 0.000 2.417 106 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.212 106 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.212 106 G C 1.614 176.395 174.900 -0.198 0.000 1.187 106 G CA 0.705 45.727 45.100 -0.131 0.000 0.804 106 G HN 0.485 nan 8.290 nan 0.000 0.534 107 K N 0.045 120.261 120.400 -0.306 0.000 2.044 107 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 107 K C 2.596 179.051 176.600 -0.241 0.000 1.049 107 K CA 1.279 57.382 56.287 -0.308 0.000 0.927 107 K CB -0.152 32.099 32.500 -0.416 0.000 0.713 107 K HN 0.124 nan 8.250 nan 0.000 0.443 108 R N 0.774 121.148 120.500 -0.209 0.000 2.070 108 R HA -0.141 4.199 4.340 -0.000 0.000 0.233 108 R C 2.595 178.792 176.300 -0.172 0.000 1.137 108 R CA 2.161 58.164 56.100 -0.163 0.000 0.945 108 R CB -0.184 30.041 30.300 -0.126 0.000 0.845 108 R HN 0.286 nan 8.270 nan 0.000 0.430 109 S N -0.010 115.588 115.700 -0.169 0.000 2.383 109 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 109 S C 2.161 176.613 174.600 -0.247 0.000 1.026 109 S CA 0.895 58.992 58.200 -0.171 0.000 0.981 109 S CB -0.299 62.816 63.200 -0.142 0.000 0.818 109 S HN 0.430 nan 8.310 nan 0.000 0.472 110 A N 2.563 125.196 122.820 -0.311 0.000 1.883 110 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 110 A C 2.276 179.358 177.584 -0.837 0.000 1.186 110 A CA 1.787 53.512 52.037 -0.519 0.000 0.624 110 A CB -0.684 18.046 19.000 -0.451 0.000 0.822 110 A HN 0.603 nan 8.150 nan 0.000 0.444 111 K N -0.551 119.512 120.400 -0.563 0.000 2.002 111 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 111 K C 1.809 178.279 176.600 -0.217 0.000 1.048 111 K CA 1.646 57.691 56.287 -0.404 0.000 0.930 111 K CB -0.432 31.962 32.500 -0.177 0.000 0.714 111 K HN 0.526 nan 8.250 nan 0.000 0.438 112 I N 1.089 121.557 120.570 -0.170 0.000 2.335 112 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 112 I C 2.222 178.292 176.117 -0.078 0.000 1.129 112 I CA 1.012 62.257 61.300 -0.092 0.000 1.402 112 I CB -0.212 37.735 38.000 -0.088 0.000 1.069 112 I HN 0.085 nan 8.210 nan 0.000 0.424 113 S N 0.322 115.929 115.700 -0.155 0.000 2.368 113 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 113 S C 1.789 176.458 174.600 0.115 0.000 1.029 113 S CA 1.204 59.346 58.200 -0.096 0.000 0.988 113 S CB -0.225 62.856 63.200 -0.197 0.000 0.838 113 S HN 0.284 nan 8.310 nan 0.000 0.462 114 F N 1.290 121.255 119.950 0.026 0.000 2.146 114 F HA 0.000 4.527 4.527 -0.000 0.000 0.298 114 F C 2.388 178.224 175.800 0.061 0.000 1.096 114 F CA -0.229 57.820 58.000 0.083 0.000 1.275 114 F CB -1.493 37.562 39.000 0.091 0.000 1.008 114 F HN 0.013 nan 8.300 nan 0.000 0.480 115 V N 0.601 120.643 119.914 0.215 0.000 2.261 115 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 115 V C 2.470 178.624 176.094 0.100 0.000 1.047 115 V CA 1.753 64.131 62.300 0.129 0.000 1.015 115 V CB -0.701 31.167 31.823 0.075 0.000 0.642 115 V HN 0.221 nan 8.190 nan 0.000 0.446 116 I N -0.044 120.568 120.570 0.070 0.000 2.335 116 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 116 I C 2.470 178.626 176.117 0.066 0.000 1.129 116 I CA 1.779 63.108 61.300 0.048 0.000 1.402 116 I CB -0.590 37.419 38.000 0.014 0.000 1.069 116 I HN 0.350 nan 8.210 nan 0.000 0.424 117 T N 0.235 114.851 114.554 0.103 0.000 2.701 117 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 117 T C 2.062 176.828 174.700 0.111 0.000 1.040 117 T CA 1.242 63.413 62.100 0.119 0.000 1.147 117 T CB -0.289 68.705 68.868 0.210 0.000 0.865 117 T HN 0.080 nan 8.240 nan 0.000 0.426 118 V N 1.512 121.504 119.914 0.129 0.000 2.282 118 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 118 V C 2.677 178.838 176.094 0.111 0.000 1.057 118 V CA 1.555 63.928 62.300 0.123 0.000 1.032 118 V CB -0.829 31.066 31.823 0.121 0.000 0.645 118 V HN 0.306 nan 8.190 nan 0.000 0.447 119 V N -0.385 119.584 119.914 0.091 0.000 2.282 119 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 119 V C 2.274 178.413 176.094 0.075 0.000 1.057 119 V CA 2.292 64.637 62.300 0.075 0.000 1.032 119 V CB -0.542 31.315 31.823 0.057 0.000 0.645 119 V HN 0.466 nan 8.190 nan 0.000 0.447 120 L N -0.361 120.902 121.223 0.066 0.000 2.141 120 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 120 L C 2.663 179.572 176.870 0.066 0.000 1.094 120 L CA 1.628 56.501 54.840 0.054 0.000 0.763 120 L CB -0.563 41.517 42.059 0.035 0.000 0.908 120 L HN 0.389 nan 8.230 nan 0.000 0.437 121 S N 0.045 115.796 115.700 0.085 0.000 2.383 121 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 121 S C 1.971 176.766 174.600 0.325 0.000 1.026 121 S CA 0.931 59.208 58.200 0.128 0.000 0.981 121 S CB -0.053 63.226 63.200 0.131 0.000 0.818 121 S HN 0.289 nan 8.310 nan 0.000 0.472 122 L N 0.688 122.048 121.223 0.228 0.000 2.027 122 L HA -0.033 4.306 4.340 -0.000 0.000 0.206 122 L C 2.437 179.395 176.870 0.146 0.000 1.074 122 L CA 1.087 56.037 54.840 0.184 0.000 0.745 122 L CB -0.570 41.559 42.059 0.116 0.000 0.898 122 L HN 0.311 nan 8.230 nan 0.000 0.433 123 L N -0.230 121.060 121.223 0.111 0.000 2.127 123 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 123 L C 2.799 179.727 176.870 0.097 0.000 1.089 123 L CA 1.147 56.038 54.840 0.085 0.000 0.757 123 L CB -0.633 41.462 42.059 0.061 0.000 0.899 123 L HN 0.253 nan 8.230 nan 0.000 0.434 124 A N -0.038 122.856 122.820 0.125 0.000 1.930 124 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 124 A C 2.411 180.138 177.584 0.238 0.000 1.175 124 A CA 1.496 53.616 52.037 0.139 0.000 0.627 124 A CB -1.124 17.918 19.000 0.070 0.000 0.815 124 A HN 0.432 nan 8.150 nan 0.000 0.443 125 G N -0.462 108.532 108.800 0.323 0.000 2.421 125 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 125 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 125 G C 1.522 176.477 174.900 0.091 0.000 1.171 125 G CA 1.213 46.423 45.100 0.184 0.000 0.775 125 G HN 0.293 nan 8.290 nan 0.000 0.543 126 V N 0.682 120.646 119.914 0.082 0.000 2.343 126 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 126 V C 2.718 178.845 176.094 0.055 0.000 1.051 126 V CA 1.643 63.976 62.300 0.056 0.000 1.036 126 V CB -0.327 31.526 31.823 0.050 0.000 0.654 126 V HN 0.376 nan 8.190 nan 0.000 0.451 127 L N -0.873 120.389 121.223 0.064 0.000 2.353 127 L HA -0.028 4.312 4.340 -0.000 0.000 0.220 127 L C 0.730 177.632 176.870 0.053 0.000 1.133 127 L CA 0.821 55.693 54.840 0.054 0.000 0.798 127 L CB 0.223 42.314 42.059 0.052 0.000 0.922 127 L HN 0.141 nan 8.230 nan 0.000 0.445 128 V N 0.000 119.954 119.914 0.067 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.338 62.300 0.064 0.000 1.235 128 V CB 0.000 31.875 31.823 0.087 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556