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 1hxl_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 16 G C 0.000 174.804 174.900 -0.160 0.000 0.946 16 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 17 I N 1.873 122.203 120.570 -0.400 0.000 2.480 17 I HA 0.067 4.238 4.170 0.001 0.000 0.251 17 I C 1.149 177.245 176.117 -0.035 0.000 1.124 17 I CA 0.833 61.932 61.300 -0.335 0.000 1.444 17 I CB -0.128 37.487 38.000 -0.641 0.000 1.098 17 I HN -0.045 nan 8.210 nan 0.000 0.428 18 T N 1.987 116.449 114.554 -0.154 0.000 2.908 18 T HA 0.391 4.742 4.350 0.001 0.000 0.301 18 T C 0.311 174.932 174.700 -0.131 0.000 1.019 18 T CA 0.853 62.863 62.100 -0.150 0.000 1.152 18 T CB 0.540 69.318 68.868 -0.150 0.000 0.966 18 T HN 0.676 nan 8.240 nan 0.000 0.540 19 G N 2.570 111.255 108.800 -0.191 0.000 2.320 19 G HA2 0.210 4.170 3.960 0.001 0.000 0.274 19 G HA3 0.210 4.170 3.960 0.001 0.000 0.274 19 G C -0.857 173.820 174.900 -0.372 0.000 1.324 19 G CA -0.957 43.976 45.100 -0.278 0.000 0.957 19 G HN 0.687 nan 8.290 nan 0.000 0.481 20 T N 0.697 114.968 114.554 -0.471 0.000 2.799 20 T HA 0.603 4.954 4.350 0.001 0.000 0.286 20 T C -1.021 173.245 174.700 -0.724 0.000 0.973 20 T CA 0.274 62.062 62.100 -0.520 0.000 1.035 20 T CB 0.837 69.445 68.868 -0.434 0.000 0.932 20 T HN 0.458 nan 8.240 nan 0.000 0.469 21 W N 1.841 122.852 121.300 -0.482 0.000 2.781 21 W HA 0.638 5.299 4.660 0.001 0.000 0.345 21 W C -1.170 175.161 176.519 -0.314 0.000 1.085 21 W CA -0.917 56.301 57.345 -0.212 0.000 1.198 21 W CB 1.235 30.774 29.460 0.133 0.000 1.423 21 W HN 0.561 nan 8.180 nan 0.000 0.532 22 Y N 2.373 122.985 120.300 0.520 0.000 2.425 22 Y HA 0.319 4.870 4.550 0.001 0.000 0.344 22 Y C 0.466 176.554 175.900 0.313 0.000 0.969 22 Y CA -1.294 57.015 58.100 0.348 0.000 1.052 22 Y CB 1.301 39.860 38.460 0.166 0.000 1.215 22 Y HN 0.415 nan 8.280 nan 0.000 0.451 23 N N 0.568 119.418 118.700 0.250 0.000 2.604 23 N HA 0.201 4.941 4.740 0.001 0.000 0.297 23 N C 0.049 175.569 175.510 0.017 0.000 1.266 23 N CA -0.651 52.308 53.050 -0.152 0.000 0.961 23 N CB 0.686 38.849 38.487 -0.540 0.000 1.166 23 N HN 0.550 nan 8.380 nan 0.000 0.601 24 Q N -0.645 119.142 119.800 -0.022 0.000 2.403 24 Q HA 0.372 4.712 4.340 0.001 0.000 0.203 24 Q C 0.955 176.978 176.000 0.038 0.000 0.932 24 Q CA 0.464 56.285 55.803 0.030 0.000 0.945 24 Q CB -0.119 28.641 28.738 0.036 0.000 1.045 24 Q HN 0.555 nan 8.270 nan 0.000 0.511 25 L N -1.429 119.819 121.223 0.043 0.000 2.607 25 L HA 0.265 4.606 4.340 0.001 0.000 0.228 25 L C 0.640 177.550 176.870 0.066 0.000 1.123 25 L CA 0.368 55.240 54.840 0.054 0.000 0.890 25 L CB 0.199 42.295 42.059 0.062 0.000 1.103 25 L HN 0.381 nan 8.230 nan 0.000 0.468 26 G N -0.080 108.770 108.800 0.084 0.000 2.140 26 G HA2 -0.212 3.749 3.960 0.001 0.000 0.211 26 G HA3 -0.212 3.749 3.960 0.001 0.000 0.211 26 G C 0.000 174.971 174.900 0.118 0.000 1.013 26 G CA 0.043 45.197 45.100 0.091 0.000 0.705 26 G HN 0.249 nan 8.290 nan 0.000 0.508 27 S N -0.406 115.380 115.700 0.143 0.000 2.578 27 S HA 0.837 5.308 4.470 0.001 0.000 0.301 27 S C 0.078 174.722 174.600 0.072 0.000 1.091 27 S CA -0.259 58.004 58.200 0.104 0.000 1.032 27 S CB 2.012 65.311 63.200 0.165 0.000 1.064 27 S HN 0.414 nan 8.310 nan 0.000 0.508 28 T N 2.632 117.136 114.554 -0.083 0.000 2.807 28 T HA 0.532 4.883 4.350 0.001 0.000 0.279 28 T C -1.348 173.173 174.700 -0.298 0.000 0.993 28 T CA -0.320 61.703 62.100 -0.129 0.000 0.970 28 T CB 0.589 69.417 68.868 -0.067 0.000 0.950 28 T HN 0.435 nan 8.240 nan 0.000 0.441 29 F N 4.559 124.251 119.950 -0.430 0.000 2.445 29 F HA 0.657 5.185 4.527 0.001 0.000 0.348 29 F C -1.314 174.292 175.800 -0.323 0.000 1.125 29 F CA -1.563 56.152 58.000 -0.474 0.000 0.983 29 F CB 0.466 39.108 39.000 -0.597 0.000 1.198 29 F HN 0.435 nan 8.300 nan 0.000 0.436 30 I N 7.669 127.865 120.570 -0.623 0.000 2.362 30 I HA 0.530 4.701 4.170 0.001 0.000 0.289 30 I C -1.015 174.631 176.117 -0.785 0.000 0.994 30 I CA -1.010 59.931 61.300 -0.598 0.000 1.158 30 I CB 1.634 39.433 38.000 -0.336 0.000 1.315 30 I HN 0.451 nan 8.210 nan 0.000 0.451 31 V N 5.307 124.731 119.914 -0.816 0.000 3.007 31 V HA 0.586 4.707 4.120 0.001 0.000 0.311 31 V C -0.696 175.156 176.094 -0.402 0.000 1.120 31 V CA -0.059 61.818 62.300 -0.707 0.000 0.980 31 V CB 2.869 34.044 31.823 -1.081 0.000 1.033 31 V HN 0.740 nan 8.190 nan 0.000 0.429 32 T N 4.612 118.992 114.554 -0.290 0.000 2.809 32 T HA 0.708 5.058 4.350 0.001 0.000 0.284 32 T C -0.376 174.221 174.700 -0.172 0.000 0.992 32 T CA 0.094 62.075 62.100 -0.199 0.000 0.957 32 T CB 1.338 70.123 68.868 -0.138 0.000 0.942 32 T HN 1.116 nan 8.240 nan 0.000 0.439 33 A N 2.921 125.624 122.820 -0.195 0.000 2.252 33 A HA 0.726 5.047 4.320 0.001 0.000 0.309 33 A C 0.814 178.402 177.584 0.006 0.000 1.285 33 A CA -0.584 51.331 52.037 -0.203 0.000 0.900 33 A CB 0.124 18.784 19.000 -0.567 0.000 1.157 33 A HN 0.921 nan 8.150 nan 0.000 0.536 34 G N 0.490 109.375 108.800 0.142 0.000 2.507 34 G HA2 0.472 4.432 3.960 0.001 0.000 0.271 34 G HA3 0.472 4.432 3.960 0.001 0.000 0.271 34 G C 1.034 176.042 174.900 0.181 0.000 1.189 34 G CA 0.095 45.268 45.100 0.122 0.000 0.859 34 G HN 1.255 nan 8.290 nan 0.000 0.542 35 A N 0.470 123.346 122.820 0.094 0.000 2.067 35 A HA -0.037 4.284 4.320 0.001 0.000 0.219 35 A C 1.829 179.424 177.584 0.018 0.000 1.158 35 A CA 1.944 54.024 52.037 0.072 0.000 0.661 35 A CB -0.215 18.808 19.000 0.037 0.000 0.801 35 A HN 0.640 nan 8.150 nan 0.000 0.452 36 D N -2.124 118.282 120.400 0.009 0.000 2.349 36 D HA 0.258 4.898 4.640 0.001 0.000 0.224 36 D C 1.146 177.385 176.300 -0.101 0.000 1.029 36 D CA 0.886 54.865 54.000 -0.035 0.000 0.879 36 D CB -0.545 40.247 40.800 -0.012 0.000 0.906 36 D HN 0.749 nan 8.370 nan 0.000 0.528 37 G N -0.686 108.011 108.800 -0.172 0.000 2.159 37 G HA2 -0.087 3.873 3.960 0.001 0.000 0.227 37 G HA3 -0.087 3.873 3.960 0.001 0.000 0.227 37 G C 0.379 175.248 174.900 -0.051 0.000 0.986 37 G CA 0.010 44.841 45.100 -0.448 0.000 0.651 37 G HN 0.789 nan 8.290 nan 0.000 0.523 38 A N 0.097 122.988 122.820 0.118 0.000 2.316 38 A HA 0.820 5.140 4.320 0.001 0.000 0.284 38 A C 0.106 177.818 177.584 0.214 0.000 1.115 38 A CA -0.136 51.990 52.037 0.148 0.000 0.812 38 A CB 0.669 19.715 19.000 0.076 0.000 1.064 38 A HN 0.823 nan 8.150 nan 0.000 0.489 39 L N 2.178 123.493 121.223 0.153 0.000 2.356 39 L HA 0.605 4.946 4.340 0.001 0.000 0.277 39 L C -0.040 176.841 176.870 0.018 0.000 0.996 39 L CA -0.417 54.463 54.840 0.066 0.000 0.822 39 L CB 2.259 44.377 42.059 0.097 0.000 1.256 39 L HN 0.917 nan 8.230 nan 0.000 0.413 40 T N -0.455 114.067 114.554 -0.053 0.000 2.912 40 T HA 0.926 5.276 4.350 0.001 0.000 0.299 40 T C -0.243 174.376 174.700 -0.135 0.000 1.052 40 T CA -0.372 61.693 62.100 -0.059 0.000 0.996 40 T CB 2.599 71.444 68.868 -0.038 0.000 1.070 40 T HN 0.872 nan 8.240 nan 0.000 0.465 41 G N 1.045 109.775 108.800 -0.117 0.000 2.356 41 G HA2 0.611 4.571 3.960 0.001 0.000 0.281 41 G HA3 0.611 4.571 3.960 0.001 0.000 0.281 41 G C -0.919 173.925 174.900 -0.092 0.000 1.246 41 G CA -0.129 44.866 45.100 -0.174 0.000 0.889 41 G HN 1.556 nan 8.290 nan 0.000 0.486 42 T N -2.644 111.844 114.554 -0.110 0.000 2.912 42 T HA 0.663 5.014 4.350 0.001 0.000 0.299 42 T C -1.717 173.033 174.700 0.084 0.000 1.052 42 T CA -0.549 61.557 62.100 0.011 0.000 0.996 42 T CB 2.229 71.090 68.868 -0.012 0.000 1.070 42 T HN 0.904 nan 8.240 nan 0.000 0.465 43 Y N 2.101 122.466 120.300 0.108 0.000 2.335 43 Y HA 0.563 5.113 4.550 0.001 0.000 0.338 43 Y C 0.129 176.204 175.900 0.292 0.000 0.977 43 Y CA -0.448 57.770 58.100 0.197 0.000 1.114 43 Y CB 1.129 39.712 38.460 0.205 0.000 1.182 43 Y HN 1.004 nan 8.280 nan 0.000 0.463 44 E N 1.966 122.223 120.200 0.094 0.000 2.459 44 E HA 0.564 4.915 4.350 0.001 0.000 0.275 44 E C -1.226 175.449 176.600 0.125 0.000 0.987 44 E CA -1.151 55.365 56.400 0.193 0.000 0.828 44 E CB 1.346 31.102 29.700 0.094 0.000 1.428 44 E HN 0.494 nan 8.360 nan 0.000 0.457 45 S N -0.344 115.447 115.700 0.152 0.000 2.624 45 S HA 0.430 4.901 4.470 0.001 0.000 0.263 45 S C 1.257 175.906 174.600 0.083 0.000 1.287 45 S CA -0.120 58.150 58.200 0.118 0.000 0.990 45 S CB 1.198 64.462 63.200 0.107 0.000 0.950 45 S HN 0.787 nan 8.310 nan 0.000 0.561 46 A N 0.743 123.614 122.820 0.085 0.000 1.940 46 A HA -0.022 4.298 4.320 0.001 0.000 0.219 46 A C 2.120 179.745 177.584 0.067 0.000 1.176 46 A CA 1.799 53.891 52.037 0.092 0.000 0.631 46 A CB -1.386 17.659 19.000 0.075 0.000 0.814 46 A HN 0.813 nan 8.150 nan 0.000 0.446 47 V N -0.980 118.962 119.914 0.047 0.000 2.427 47 V HA 0.103 4.224 4.120 0.001 0.000 0.248 47 V C 2.082 178.190 176.094 0.023 0.000 1.051 47 V CA 1.538 63.855 62.300 0.028 0.000 1.048 47 V CB -1.474 30.358 31.823 0.016 0.000 0.666 47 V HN 1.257 nan 8.190 nan 0.000 0.456 48 G N 1.515 110.332 108.800 0.028 0.000 2.136 48 G HA2 -0.288 3.673 3.960 0.001 0.000 0.242 48 G HA3 -0.288 3.673 3.960 0.001 0.000 0.242 48 G C -0.015 174.882 174.900 -0.006 0.000 0.989 48 G CA 0.277 45.387 45.100 0.016 0.000 0.682 48 G HN 0.879 nan 8.290 nan 0.000 0.522 49 N N -0.484 118.207 118.700 -0.016 0.000 2.441 49 N HA 0.529 5.270 4.740 0.001 0.000 0.251 49 N C 1.632 177.089 175.510 -0.088 0.000 1.242 49 N CA 0.524 53.541 53.050 -0.056 0.000 0.898 49 N CB 0.935 39.381 38.487 -0.068 0.000 1.100 49 N HN 0.592 nan 8.380 nan 0.000 0.443 50 A N 1.485 124.224 122.820 -0.135 0.000 1.948 50 A HA -0.264 4.057 4.320 0.001 0.000 0.220 50 A C 1.682 179.099 177.584 -0.279 0.000 1.177 50 A CA 1.732 53.672 52.037 -0.161 0.000 0.636 50 A CB -0.784 18.120 19.000 -0.160 0.000 0.815 50 A HN 0.878 nan 8.150 nan 0.000 0.449 51 E N 0.400 120.327 120.200 -0.456 0.000 2.418 51 E HA -0.043 4.307 4.350 0.001 0.000 0.197 51 E C 1.683 178.195 176.600 -0.148 0.000 1.026 51 E CA 1.002 57.151 56.400 -0.418 0.000 0.862 51 E CB -0.181 29.281 29.700 -0.396 0.000 0.799 51 E HN 0.734 nan 8.360 nan 0.000 0.518 52 S N -0.238 115.413 115.700 -0.082 0.000 2.568 52 S HA 0.231 4.702 4.470 0.001 0.000 0.232 52 S C 0.498 175.154 174.600 0.094 0.000 0.975 52 S CA -0.650 57.603 58.200 0.089 0.000 0.949 52 S CB 0.197 63.477 63.200 0.134 0.000 0.829 52 S HN -0.047 nan 8.310 nan 0.000 0.479 53 R N 0.875 121.297 120.500 -0.129 0.000 2.312 53 R HA 0.574 4.914 4.340 0.001 0.000 0.311 53 R C -1.551 174.575 176.300 -0.290 0.000 1.004 53 R CA -0.378 55.692 56.100 -0.050 0.000 0.902 53 R CB 0.757 31.043 30.300 -0.024 0.000 1.073 53 R HN 0.336 nan 8.270 nan 0.000 0.457 54 Y N 0.249 120.668 120.300 0.198 0.000 2.512 54 Y HA 0.273 4.824 4.550 0.001 0.000 0.348 54 Y C 0.127 176.076 175.900 0.081 0.000 0.990 54 Y CA -1.116 57.070 58.100 0.143 0.000 1.033 54 Y CB 1.564 40.109 38.460 0.141 0.000 1.259 54 Y HN 0.188 nan 8.280 nan 0.000 0.461 55 V N 4.461 124.476 119.914 0.168 0.000 2.715 55 V HA 0.240 4.361 4.120 0.001 0.000 0.299 55 V C -0.260 175.884 176.094 0.082 0.000 1.054 55 V CA -0.196 62.159 62.300 0.091 0.000 1.077 55 V CB 0.572 32.427 31.823 0.054 0.000 0.972 55 V HN 0.579 nan 8.190 nan 0.000 0.484 56 L N 2.919 124.184 121.223 0.071 0.000 2.401 56 L HA 0.982 5.323 4.340 0.001 0.000 0.266 56 L C -0.543 176.373 176.870 0.078 0.000 0.991 56 L CA -0.166 54.730 54.840 0.093 0.000 0.818 56 L CB 2.356 44.481 42.059 0.109 0.000 1.321 56 L HN 0.539 nan 8.230 nan 0.000 0.413 57 T N 1.112 115.743 114.554 0.128 0.000 2.933 57 T HA 0.909 5.260 4.350 0.001 0.000 0.305 57 T C -0.455 174.359 174.700 0.191 0.000 1.092 57 T CA 0.195 62.364 62.100 0.114 0.000 1.008 57 T CB 1.387 70.301 68.868 0.076 0.000 1.102 57 T HN 1.335 nan 8.240 nan 0.000 0.469 58 G N 2.835 111.745 108.800 0.184 0.000 2.634 58 G HA2 0.734 4.695 3.960 0.001 0.000 0.309 58 G HA3 0.734 4.695 3.960 0.001 0.000 0.309 58 G C -1.935 173.081 174.900 0.193 0.000 1.299 58 G CA -0.759 44.481 45.100 0.235 0.000 0.798 58 G HN 0.708 nan 8.290 nan 0.000 0.490 59 R N -1.201 119.428 120.500 0.215 0.000 2.774 59 R HA 0.603 4.944 4.340 0.001 0.000 0.272 59 R C -1.661 174.800 176.300 0.268 0.000 1.000 59 R CA -0.650 55.564 56.100 0.189 0.000 0.906 59 R CB 1.706 32.062 30.300 0.093 0.000 1.227 59 R HN 0.898 nan 8.270 nan 0.000 0.468 60 Y N -2.247 118.088 120.300 0.058 0.000 2.625 60 Y HA 0.449 4.999 4.550 0.001 0.000 0.338 60 Y C -0.919 175.008 175.900 0.044 0.000 1.123 60 Y CA -1.526 56.609 58.100 0.058 0.000 1.046 60 Y CB 1.043 39.530 38.460 0.044 0.000 1.299 60 Y HN 0.404 nan 8.280 nan 0.000 0.464 61 D N 1.366 121.764 120.400 -0.005 0.000 2.344 61 D HA 0.136 4.776 4.640 0.001 0.000 0.253 61 D C 0.678 176.866 176.300 -0.185 0.000 1.255 61 D CA 0.477 54.421 54.000 -0.093 0.000 0.894 61 D CB 0.965 41.793 40.800 0.047 0.000 1.067 61 D HN 0.688 nan 8.370 nan 0.000 0.492 62 S N 2.301 117.755 115.700 -0.409 0.000 2.603 62 S HA 0.221 4.691 4.470 0.001 0.000 0.220 62 S C 0.815 175.392 174.600 -0.038 0.000 0.967 62 S CA -0.099 57.930 58.200 -0.286 0.000 0.920 62 S CB 0.290 63.272 63.200 -0.364 0.000 0.773 62 S HN 0.451 nan 8.310 nan 0.000 0.529 63 A N 2.368 125.177 122.820 -0.018 0.000 3.453 63 A HA 0.532 4.852 4.320 0.001 0.000 0.262 63 A C -2.470 175.138 177.584 0.039 0.000 1.026 63 A CA -1.185 50.864 52.037 0.019 0.000 0.938 63 A CB 0.330 19.330 19.000 -0.001 0.000 1.246 63 A HN 0.391 nan 8.150 nan 0.000 0.546 64 P HA 0.379 nan 4.420 nan 0.000 0.271 64 P C 0.419 177.758 177.300 0.064 0.000 1.244 64 P CA 0.090 63.239 63.100 0.081 0.000 0.793 64 P CB 0.756 32.532 31.700 0.127 0.000 0.984 65 A N 0.806 123.661 122.820 0.058 0.000 2.406 65 A HA 0.320 4.640 4.320 0.001 0.000 0.243 65 A C 1.210 178.824 177.584 0.050 0.000 1.082 65 A CA 0.385 52.449 52.037 0.046 0.000 0.786 65 A CB -0.570 18.454 19.000 0.039 0.000 1.029 65 A HN 0.654 nan 8.150 nan 0.000 0.495 66 T N -2.260 112.319 114.554 0.041 0.000 3.176 66 T HA 0.184 4.534 4.350 0.001 0.000 0.263 66 T C 0.064 174.784 174.700 0.034 0.000 1.021 66 T CA 0.515 62.639 62.100 0.041 0.000 0.905 66 T CB -0.384 68.506 68.868 0.037 0.000 1.057 66 T HN 0.689 nan 8.240 nan 0.000 0.558 67 D N 0.671 121.090 120.400 0.032 0.000 2.336 67 D HA 0.351 4.992 4.640 0.001 0.000 0.228 67 D C 1.588 177.903 176.300 0.025 0.000 1.120 67 D CA 0.176 54.191 54.000 0.026 0.000 0.839 67 D CB -0.542 40.272 40.800 0.023 0.000 0.932 67 D HN 0.439 nan 8.370 nan 0.000 0.509 68 G N -0.841 107.977 108.800 0.030 0.000 2.157 68 G HA2 -0.263 3.698 3.960 0.001 0.000 0.239 68 G HA3 -0.263 3.698 3.960 0.001 0.000 0.239 68 G C 0.355 175.270 174.900 0.025 0.000 0.982 68 G CA 0.074 45.190 45.100 0.026 0.000 0.650 68 G HN 0.391 nan 8.290 nan 0.000 0.527 69 S N 0.177 115.897 115.700 0.033 0.000 2.603 69 S HA 0.617 5.087 4.470 0.001 0.000 0.268 69 S C 1.184 175.810 174.600 0.045 0.000 1.317 69 S CA 0.131 58.352 58.200 0.035 0.000 1.012 69 S CB 1.324 64.547 63.200 0.039 0.000 0.926 69 S HN 1.208 nan 8.310 nan 0.000 0.539 70 G N 0.553 109.379 108.800 0.044 0.000 2.621 70 G HA2 0.411 4.372 3.960 0.001 0.000 0.271 70 G HA3 0.411 4.372 3.960 0.001 0.000 0.271 70 G C -0.714 174.254 174.900 0.113 0.000 1.236 70 G CA -0.428 44.705 45.100 0.056 0.000 0.958 70 G HN 0.573 nan 8.290 nan 0.000 0.512 71 T N 0.772 115.436 114.554 0.183 0.000 2.756 71 T HA 0.554 4.905 4.350 0.001 0.000 0.290 71 T C 0.548 175.376 174.700 0.214 0.000 0.985 71 T CA -0.022 62.219 62.100 0.234 0.000 0.955 71 T CB 1.109 70.194 68.868 0.362 0.000 0.930 71 T HN 0.813 nan 8.240 nan 0.000 0.451 72 A N 4.021 126.939 122.820 0.164 0.000 2.462 72 A HA 0.651 4.972 4.320 0.001 0.000 0.243 72 A C -0.174 177.521 177.584 0.184 0.000 1.076 72 A CA -0.206 51.917 52.037 0.143 0.000 0.773 72 A CB -0.343 18.715 19.000 0.097 0.000 1.010 72 A HN 0.817 nan 8.150 nan 0.000 0.493 73 L N -0.923 120.407 121.223 0.179 0.000 2.765 73 L HA 1.028 5.369 4.340 0.001 0.000 0.263 73 L C -0.203 176.778 176.870 0.186 0.000 1.068 73 L CA -0.031 54.944 54.840 0.225 0.000 0.903 73 L CB 1.110 43.334 42.059 0.275 0.000 1.512 73 L HN 1.336 nan 8.230 nan 0.000 0.404 74 G N -1.290 107.652 108.800 0.236 0.000 2.667 74 G HA2 0.619 4.580 3.960 0.001 0.000 0.294 74 G HA3 0.619 4.580 3.960 0.001 0.000 0.294 74 G C -2.456 172.625 174.900 0.302 0.000 1.467 74 G CA -0.042 45.146 45.100 0.147 0.000 0.852 74 G HN 1.541 nan 8.290 nan 0.000 0.521 75 W N -0.266 121.090 121.300 0.094 0.000 3.025 75 W HA 0.833 5.493 4.660 0.000 0.000 0.343 75 W C -1.018 175.584 176.519 0.138 0.000 1.246 75 W CA -1.278 56.113 57.345 0.076 0.000 1.178 75 W CB 1.083 30.548 29.460 0.009 0.000 1.463 75 W HN 0.609 nan 8.180 nan 0.000 0.578 76 T N 1.620 116.367 114.554 0.321 0.000 2.900 76 T HA 0.653 5.004 4.350 0.001 0.000 0.295 76 T C -1.550 173.239 174.700 0.149 0.000 1.044 76 T CA -0.675 61.519 62.100 0.157 0.000 0.995 76 T CB 1.902 70.800 68.868 0.050 0.000 1.072 76 T HN 0.463 nan 8.240 nan 0.000 0.473 77 V N 1.899 121.785 119.914 -0.048 0.000 2.569 77 V HA 0.719 4.840 4.120 0.001 0.000 0.301 77 V C -0.207 175.486 176.094 -0.667 0.000 1.044 77 V CA -0.994 61.097 62.300 -0.348 0.000 0.874 77 V CB 1.593 33.032 31.823 -0.640 0.000 1.002 77 V HN 1.124 nan 8.190 nan 0.000 0.424 78 A N 3.876 126.437 122.820 -0.431 0.000 2.301 78 A HA 0.585 4.905 4.320 0.001 0.000 0.298 78 A C -0.448 176.907 177.584 -0.383 0.000 1.185 78 A CA -0.426 51.405 52.037 -0.342 0.000 0.830 78 A CB 0.249 19.189 19.000 -0.099 0.000 1.112 78 A HN 0.942 nan 8.150 nan 0.000 0.508 79 W N 2.598 123.847 121.300 -0.084 0.000 1.435 79 W HA 0.315 4.976 4.660 0.001 0.000 0.471 79 W C 0.776 177.321 176.519 0.042 0.000 0.590 79 W CA 0.081 57.287 57.345 -0.231 0.000 2.419 79 W CB 0.017 29.289 29.460 -0.313 0.000 1.251 79 W HN 0.601 nan 8.180 nan 0.000 0.338 80 K N 2.438 123.067 120.400 0.381 0.000 2.482 80 K HA 0.245 4.565 4.320 0.001 0.000 0.251 80 K C -0.561 176.243 176.600 0.339 0.000 0.936 80 K CA -0.570 55.923 56.287 0.343 0.000 0.791 80 K CB 1.073 33.667 32.500 0.157 0.000 1.213 80 K HN 0.154 nan 8.250 nan 0.000 0.428 81 N N 1.242 120.069 118.700 0.212 0.000 3.343 81 N HA 0.242 4.982 4.740 0.001 0.000 0.330 81 N C -0.131 175.370 175.510 -0.015 0.000 1.560 81 N CA -0.757 52.311 53.050 0.030 0.000 0.752 81 N CB 0.064 38.441 38.487 -0.183 0.000 1.863 81 N HN 0.394 nan 8.380 nan 0.000 0.636 82 N N -1.155 117.466 118.700 -0.131 0.000 2.571 82 N HA 0.022 4.762 4.740 0.001 0.000 0.189 82 N C -0.064 175.196 175.510 -0.417 0.000 1.154 82 N CA 0.742 53.611 53.050 -0.302 0.000 0.907 82 N CB -0.110 38.104 38.487 -0.455 0.000 0.977 82 N HN 0.500 nan 8.380 nan 0.000 0.449 83 Y N -0.242 120.045 120.300 -0.022 0.000 2.589 83 Y HA 0.337 4.888 4.550 0.002 0.000 0.271 83 Y C 0.746 176.657 175.900 0.019 0.000 1.107 83 Y CA -0.163 57.932 58.100 -0.008 0.000 1.273 83 Y CB 0.711 39.156 38.460 -0.024 0.000 1.266 83 Y HN -0.208 nan 8.280 nan 0.000 0.504 84 R N -0.058 120.561 120.500 0.199 0.000 2.799 84 R HA 0.448 4.788 4.340 0.001 0.000 0.270 84 R C -1.618 174.776 176.300 0.156 0.000 1.010 84 R CA -1.001 55.200 56.100 0.168 0.000 0.916 84 R CB 1.529 31.956 30.300 0.212 0.000 1.228 84 R HN -0.170 nan 8.270 nan 0.000 0.469 85 N N -0.085 118.650 118.700 0.057 0.000 2.519 85 N HA 0.316 5.057 4.740 0.001 0.000 0.291 85 N C -1.244 174.142 175.510 -0.207 0.000 1.107 85 N CA -0.288 52.723 53.050 -0.064 0.000 0.904 85 N CB 2.214 40.579 38.487 -0.203 0.000 1.500 85 N HN 0.729 nan 8.380 nan 0.000 0.510 86 A N 2.271 125.039 122.820 -0.086 0.000 2.387 86 A HA 0.198 4.519 4.320 0.001 0.000 0.234 86 A C -0.077 177.504 177.584 -0.004 0.000 1.253 86 A CA -0.057 51.939 52.037 -0.068 0.000 0.894 86 A CB -0.480 18.500 19.000 -0.033 0.000 0.963 86 A HN 0.776 nan 8.150 nan 0.000 0.508 87 H N 0.766 119.898 119.070 0.102 0.000 2.506 87 H HA -0.159 4.398 4.556 0.001 0.000 0.323 87 H C 0.100 175.473 175.328 0.075 0.000 1.076 87 H CA 0.996 57.090 56.048 0.075 0.000 1.108 87 H CB -2.007 27.782 29.762 0.045 0.000 1.569 87 H HN 0.814 nan 8.280 nan 0.000 0.399 88 S N -1.903 113.921 115.700 0.207 0.000 2.611 88 S HA 0.896 5.367 4.470 0.001 0.000 0.268 88 S C -0.840 173.900 174.600 0.233 0.000 1.156 88 S CA -0.550 57.770 58.200 0.199 0.000 0.817 88 S CB 2.733 66.042 63.200 0.181 0.000 1.122 88 S HN 0.957 nan 8.310 nan 0.000 0.466 89 A N 0.525 123.434 122.820 0.148 0.000 2.520 89 A HA 0.861 5.182 4.320 0.001 0.000 0.298 89 A C -0.710 176.851 177.584 -0.037 0.000 1.051 89 A CA -0.716 51.291 52.037 -0.050 0.000 0.690 89 A CB 1.725 20.677 19.000 -0.080 0.000 1.281 89 A HN 0.883 nan 8.150 nan 0.000 0.402 90 T N 1.844 116.285 114.554 -0.188 0.000 2.863 90 T HA 0.741 5.092 4.350 0.001 0.000 0.285 90 T C -0.185 174.276 174.700 -0.398 0.000 1.009 90 T CA -0.126 61.783 62.100 -0.318 0.000 0.989 90 T CB 1.539 70.079 68.868 -0.548 0.000 1.004 90 T HN 1.086 nan 8.240 nan 0.000 0.455 91 T N 0.012 114.327 114.554 -0.397 0.000 2.841 91 T HA 0.625 4.976 4.350 0.001 0.000 0.283 91 T C -1.120 173.342 174.700 -0.397 0.000 1.000 91 T CA -0.852 61.085 62.100 -0.271 0.000 0.977 91 T CB 1.195 69.977 68.868 -0.144 0.000 0.979 91 T HN 0.543 nan 8.240 nan 0.000 0.446 92 W N 1.812 122.748 121.300 -0.607 0.000 2.529 92 W HA 0.595 5.255 4.660 0.000 0.000 0.321 92 W C 0.000 176.182 176.519 -0.563 0.000 1.047 92 W CA -0.810 56.124 57.345 -0.686 0.000 1.216 92 W CB 2.270 30.804 29.460 -1.543 0.000 1.357 92 W HN 0.726 nan 8.180 nan 0.000 0.489 93 S N 1.962 117.607 115.700 -0.092 0.000 2.532 93 S HA 0.877 5.348 4.470 0.001 0.000 0.299 93 S C -0.136 174.473 174.600 0.015 0.000 1.105 93 S CA 0.019 58.192 58.200 -0.045 0.000 1.018 93 S CB 1.386 64.567 63.200 -0.032 0.000 1.021 93 S HN 0.766 nan 8.310 nan 0.000 0.483 94 G N 2.787 111.616 108.800 0.049 0.000 2.450 94 G HA2 0.508 4.469 3.960 0.001 0.000 0.273 94 G HA3 0.508 4.469 3.960 0.001 0.000 0.273 94 G C -2.118 172.849 174.900 0.112 0.000 1.221 94 G CA -0.600 44.552 45.100 0.087 0.000 0.900 94 G HN 0.896 nan 8.290 nan 0.000 0.483 95 Q N -1.291 118.584 119.800 0.125 0.000 2.379 95 Q HA 0.628 4.969 4.340 0.001 0.000 0.278 95 Q C -1.912 174.180 176.000 0.154 0.000 1.068 95 Q CA -1.063 54.824 55.803 0.140 0.000 0.816 95 Q CB 2.687 31.487 28.738 0.104 0.000 1.387 95 Q HN 0.778 nan 8.270 nan 0.000 0.413 96 Y N 1.433 121.761 120.300 0.048 0.000 2.308 96 Y HA 0.572 5.122 4.550 0.001 0.000 0.329 96 Y C -1.451 174.492 175.900 0.072 0.000 1.111 96 Y CA -0.578 57.535 58.100 0.022 0.000 1.179 96 Y CB 1.455 39.910 38.460 -0.008 0.000 1.201 96 Y HN 0.494 nan 8.280 nan 0.000 0.483 97 V N 7.157 126.667 119.914 -0.674 0.000 2.443 97 V HA 0.533 4.654 4.120 0.001 0.000 0.293 97 V C 0.578 176.213 176.094 -0.764 0.000 1.021 97 V CA -0.452 61.526 62.300 -0.537 0.000 0.848 97 V CB 0.928 32.641 31.823 -0.183 0.000 0.998 97 V HN 1.091 nan 8.190 nan 0.000 0.424 98 G N 2.516 110.914 108.800 -0.671 0.000 2.553 98 G HA2 0.719 4.679 3.960 0.001 0.000 0.278 98 G HA3 0.719 4.679 3.960 0.001 0.000 0.278 98 G C 0.289 175.154 174.900 -0.060 0.000 1.349 98 G CA 0.242 45.182 45.100 -0.267 0.000 1.037 98 G HN 1.634 nan 8.290 nan 0.000 0.508 99 G N -2.755 106.068 108.800 0.039 0.000 2.462 99 G HA2 0.404 4.365 3.960 0.001 0.000 0.685 99 G HA3 0.404 4.365 3.960 0.001 0.000 0.685 99 G C 0.914 175.843 174.900 0.050 0.000 1.295 99 G CA 0.451 45.573 45.100 0.037 0.000 0.941 99 G HN 1.681 nan 8.290 nan 0.000 0.554 100 A N -0.906 121.936 122.820 0.038 0.000 1.948 100 A HA 0.111 4.431 4.320 0.001 0.000 0.220 100 A C 1.469 179.079 177.584 0.043 0.000 1.177 100 A CA 2.603 54.661 52.037 0.035 0.000 0.636 100 A CB -0.141 18.875 19.000 0.026 0.000 0.815 100 A HN 0.814 nan 8.150 nan 0.000 0.449 101 E N 0.261 120.491 120.200 0.050 0.000 2.989 101 E HA 0.519 4.869 4.350 0.001 0.000 0.224 101 E C -0.272 176.387 176.600 0.098 0.000 1.175 101 E CA -0.096 56.345 56.400 0.068 0.000 1.300 101 E CB -0.104 29.631 29.700 0.059 0.000 1.422 101 E HN 0.450 nan 8.360 nan 0.000 0.439 102 A N 2.929 125.825 122.820 0.126 0.000 2.483 102 A HA 0.409 4.730 4.320 0.001 0.000 0.238 102 A C 0.483 178.285 177.584 0.365 0.000 1.070 102 A CA 0.007 52.161 52.037 0.195 0.000 0.770 102 A CB 0.347 19.532 19.000 0.308 0.000 1.008 102 A HN 0.527 nan 8.150 nan 0.000 0.497 103 R N 0.757 121.462 120.500 0.342 0.000 2.712 103 R HA 0.557 4.897 4.340 0.001 0.000 0.272 103 R C -2.116 174.304 176.300 0.201 0.000 1.032 103 R CA -0.708 55.649 56.100 0.428 0.000 0.874 103 R CB 0.416 30.884 30.300 0.279 0.000 1.256 103 R HN 0.513 nan 8.270 nan 0.000 0.468 104 I N 1.665 122.334 120.570 0.166 0.000 2.411 104 I HA 0.342 4.513 4.170 0.001 0.000 0.284 104 I C -0.646 175.625 176.117 0.257 0.000 1.012 104 I CA -0.761 60.595 61.300 0.094 0.000 1.119 104 I CB 1.763 39.666 38.000 -0.162 0.000 1.261 104 I HN 0.502 nan 8.210 nan 0.000 0.448 105 N N 4.678 123.495 118.700 0.196 0.000 2.422 105 N HA 0.492 5.232 4.740 0.001 0.000 0.266 105 N C -0.403 175.234 175.510 0.212 0.000 1.007 105 N CA -0.395 52.774 53.050 0.198 0.000 0.941 105 N CB 1.551 40.111 38.487 0.122 0.000 1.115 105 N HN 0.619 nan 8.380 nan 0.000 0.492 106 T N -0.741 113.981 114.554 0.281 0.000 2.865 106 T HA 0.439 4.789 4.350 0.001 0.000 0.294 106 T C -1.034 173.814 174.700 0.247 0.000 1.119 106 T CA -0.920 61.343 62.100 0.272 0.000 1.007 106 T CB 1.897 71.013 68.868 0.413 0.000 1.225 106 T HN 0.285 nan 8.240 nan 0.000 0.515 107 Q N 0.702 120.589 119.800 0.145 0.000 2.372 107 Q HA 0.507 4.847 4.340 0.001 0.000 0.273 107 Q C -1.277 174.699 176.000 -0.039 0.000 1.078 107 Q CA -0.945 54.852 55.803 -0.009 0.000 0.806 107 Q CB 2.661 31.358 28.738 -0.068 0.000 1.332 107 Q HN 0.853 nan 8.270 nan 0.000 0.435 108 W N 2.159 123.337 121.300 -0.204 0.000 2.902 108 W HA 0.771 5.431 4.660 0.001 0.000 0.346 108 W C -1.922 174.386 176.519 -0.352 0.000 1.139 108 W CA -1.098 55.974 57.345 -0.456 0.000 1.139 108 W CB 0.800 29.682 29.460 -0.963 0.000 1.439 108 W HN 0.430 nan 8.180 nan 0.000 0.558 109 L N 3.340 124.576 121.223 0.021 0.000 2.406 109 L HA 0.375 4.716 4.340 0.001 0.000 0.272 109 L C -0.980 175.928 176.870 0.063 0.000 0.980 109 L CA -0.960 53.893 54.840 0.022 0.000 0.831 109 L CB 1.870 43.889 42.059 -0.067 0.000 1.253 109 L HN 0.276 nan 8.230 nan 0.000 0.406 110 L N 3.301 124.626 121.223 0.171 0.000 2.294 110 L HA 0.586 4.926 4.340 0.001 0.000 0.283 110 L C -0.385 176.506 176.870 0.035 0.000 1.015 110 L CA 0.346 55.227 54.840 0.069 0.000 0.831 110 L CB 1.554 43.652 42.059 0.063 0.000 1.217 110 L HN 0.457 nan 8.230 nan 0.000 0.420 111 T N 3.284 117.847 114.554 0.015 0.000 2.794 111 T HA 0.581 4.931 4.350 0.001 0.000 0.280 111 T C -0.159 174.553 174.700 0.020 0.000 0.987 111 T CA -0.409 61.691 62.100 0.001 0.000 0.993 111 T CB 1.193 70.056 68.868 -0.009 0.000 0.939 111 T HN 0.651 nan 8.240 nan 0.000 0.449 112 S N 1.372 117.073 115.700 0.001 0.000 2.549 112 S HA 0.647 5.118 4.470 0.001 0.000 0.297 112 S C 0.691 175.298 174.600 0.011 0.000 1.115 112 S CA -0.906 57.306 58.200 0.019 0.000 1.059 112 S CB 1.437 64.633 63.200 -0.007 0.000 1.046 112 S HN 0.907 nan 8.310 nan 0.000 0.506 113 G N 2.002 110.825 108.800 0.037 0.000 2.361 113 G HA2 0.452 4.412 3.960 0.001 0.000 0.260 113 G HA3 0.452 4.412 3.960 0.001 0.000 0.260 113 G C 0.112 175.002 174.900 -0.017 0.000 1.261 113 G CA -0.182 44.923 45.100 0.007 0.000 0.897 113 G HN 0.704 nan 8.290 nan 0.000 0.499 114 T N -0.893 113.645 114.554 -0.026 0.000 2.864 114 T HA 0.753 5.104 4.350 0.001 0.000 0.289 114 T C 0.520 175.207 174.700 -0.020 0.000 1.082 114 T CA -0.186 61.895 62.100 -0.032 0.000 1.009 114 T CB 1.520 70.358 68.868 -0.050 0.000 1.234 114 T HN 0.746 nan 8.240 nan 0.000 0.526 115 T N -0.732 113.816 114.554 -0.011 0.000 2.788 115 T HA 0.365 4.715 4.350 0.001 0.000 0.280 115 T C 1.066 175.778 174.700 0.020 0.000 0.984 115 T CA -0.609 61.493 62.100 0.004 0.000 0.972 115 T CB 0.499 69.375 68.868 0.012 0.000 1.039 115 T HN 0.611 nan 8.240 nan 0.000 0.530 116 E N 0.540 120.757 120.200 0.028 0.000 2.110 116 E HA -0.112 4.238 4.350 0.001 0.000 0.193 116 E C 2.420 179.068 176.600 0.080 0.000 0.988 116 E CA 1.467 57.893 56.400 0.044 0.000 0.804 116 E CB -0.805 28.916 29.700 0.035 0.000 0.745 116 E HN 0.822 nan 8.360 nan 0.000 0.458 117 A N 1.400 124.270 122.820 0.083 0.000 2.015 117 A HA -0.128 4.192 4.320 0.001 0.000 0.219 117 A C 1.683 179.406 177.584 0.231 0.000 1.163 117 A CA 1.123 53.238 52.037 0.130 0.000 0.646 117 A CB -0.143 18.915 19.000 0.096 0.000 0.806 117 A HN 0.104 nan 8.150 nan 0.000 0.448 118 N N -0.493 118.289 118.700 0.137 0.000 2.236 118 N HA 0.220 4.960 4.740 0.001 0.000 0.196 118 N C 1.445 176.902 175.510 -0.088 0.000 1.114 118 N CA 0.757 53.834 53.050 0.045 0.000 0.859 118 N CB 0.167 38.635 38.487 -0.032 0.000 0.982 118 N HN 0.419 nan 8.380 nan 0.000 0.493 119 A N 1.464 124.308 122.820 0.040 0.000 1.978 119 A HA -0.145 4.175 4.320 0.001 0.000 0.220 119 A C 1.936 179.519 177.584 -0.003 0.000 1.170 119 A CA 0.999 53.042 52.037 0.010 0.000 0.636 119 A CB -0.959 18.076 19.000 0.058 0.000 0.810 119 A HN 0.637 nan 8.150 nan 0.000 0.448 120 W N 1.243 122.540 121.300 -0.005 0.000 2.392 120 W HA -0.109 4.551 4.660 0.001 0.000 0.279 120 W C 0.811 177.326 176.519 -0.008 0.000 1.225 120 W CA 1.278 58.618 57.345 -0.008 0.000 1.233 120 W CB -0.501 28.954 29.460 -0.008 0.000 1.122 120 W HN 0.506 nan 8.180 nan 0.000 0.561 121 K N 1.360 121.136 120.400 -1.040 0.000 2.699 121 K HA 0.278 4.599 4.320 0.001 0.000 0.210 121 K C 1.092 177.405 176.600 -0.478 0.000 1.076 121 K CA 0.528 56.230 56.287 -0.975 0.000 1.109 121 K CB -0.041 31.515 32.500 -1.574 0.000 0.862 121 K HN -0.029 nan 8.250 nan 0.000 0.470 122 S N -0.503 115.023 115.700 -0.289 0.000 2.528 122 S HA 0.019 4.490 4.470 0.001 0.000 0.219 122 S C 0.364 174.899 174.600 -0.109 0.000 0.985 122 S CA -0.075 58.026 58.200 -0.165 0.000 0.914 122 S CB -0.054 63.085 63.200 -0.101 0.000 0.776 122 S HN 0.222 nan 8.310 nan 0.000 0.526 123 T N 2.519 117.008 114.554 -0.108 0.000 2.840 123 T HA 0.597 4.947 4.350 0.001 0.000 0.287 123 T C -0.696 173.967 174.700 -0.062 0.000 0.991 123 T CA -0.594 61.468 62.100 -0.064 0.000 0.964 123 T CB 1.532 70.370 68.868 -0.051 0.000 0.954 123 T HN 0.179 nan 8.240 nan 0.000 0.438 124 L N 2.765 123.979 121.223 -0.014 0.000 2.343 124 L HA 0.823 5.163 4.340 0.001 0.000 0.275 124 L C -0.200 176.617 176.870 -0.088 0.000 1.056 124 L CA -1.062 53.775 54.840 -0.006 0.000 0.804 124 L CB 1.648 43.782 42.059 0.125 0.000 1.203 124 L HN 0.341 nan 8.230 nan 0.000 0.440 125 V N 1.405 121.134 119.914 -0.307 0.000 2.735 125 V HA 0.982 5.102 4.120 0.001 0.000 0.310 125 V C -0.201 175.260 176.094 -1.056 0.000 1.061 125 V CA 0.165 62.103 62.300 -0.604 0.000 0.913 125 V CB 1.765 33.379 31.823 -0.348 0.000 1.005 125 V HN 0.871 nan 8.190 nan 0.000 0.428 126 G N 4.019 111.756 108.800 -1.771 0.000 2.634 126 G HA2 0.701 4.662 3.960 0.001 0.000 0.309 126 G HA3 0.701 4.662 3.960 0.001 0.000 0.309 126 G C -1.579 172.578 174.900 -1.238 0.000 1.299 126 G CA -0.124 44.009 45.100 -1.612 0.000 0.798 126 G HN 1.563 nan 8.290 nan 0.000 0.490 127 H N -1.584 117.170 119.070 -0.528 0.000 2.996 127 H HA 0.800 5.356 4.556 0.001 0.000 0.368 127 H C -1.987 173.512 175.328 0.286 0.000 1.185 127 H CA -0.942 55.052 56.048 -0.090 0.000 1.160 127 H CB 2.581 32.296 29.762 -0.078 0.000 1.820 127 H HN 0.332 nan 8.280 nan 0.000 0.547 128 D N 1.417 122.096 120.400 0.466 0.000 2.819 128 D HA 0.388 5.029 4.640 0.001 0.000 0.232 128 D C -0.748 175.659 176.300 0.178 0.000 1.160 128 D CA -0.482 53.687 54.000 0.281 0.000 0.858 128 D CB 2.699 43.670 40.800 0.285 0.000 1.610 128 D HN 0.639 nan 8.370 nan 0.000 0.481 129 T N 1.747 116.305 114.554 0.006 0.000 2.809 129 T HA 0.475 4.825 4.350 0.001 0.000 0.284 129 T C -0.520 174.166 174.700 -0.024 0.000 0.992 129 T CA -0.436 61.722 62.100 0.096 0.000 0.957 129 T CB 0.291 69.239 68.868 0.133 0.000 0.942 129 T HN 0.060 nan 8.240 nan 0.000 0.439 130 F N 2.446 122.551 119.950 0.258 0.000 2.443 130 F HA 0.629 5.157 4.527 0.001 0.000 0.335 130 F C 1.167 177.284 175.800 0.529 0.000 1.104 130 F CA -0.703 57.510 58.000 0.355 0.000 1.013 130 F CB 1.798 40.965 39.000 0.279 0.000 1.136 130 F HN 0.510 nan 8.300 nan 0.000 0.470 131 T N -1.618 113.375 114.554 0.732 0.000 2.907 131 T HA 0.416 4.767 4.350 0.001 0.000 0.290 131 T C 0.340 175.296 174.700 0.425 0.000 1.066 131 T CA -1.040 61.413 62.100 0.588 0.000 1.012 131 T CB 2.034 71.101 68.868 0.331 0.000 1.184 131 T HN 0.574 nan 8.240 nan 0.000 0.522 132 K N -0.096 120.342 120.400 0.064 0.000 2.459 132 K HA 0.304 4.625 4.320 0.001 0.000 0.193 132 K C -0.014 176.651 176.600 0.108 0.000 1.030 132 K CA 0.198 56.373 56.287 -0.186 0.000 1.026 132 K CB 0.226 32.494 32.500 -0.385 0.000 0.809 132 K HN 0.370 nan 8.250 nan 0.000 0.504 133 V N 1.652 121.652 119.914 0.143 0.000 2.769 133 V HA 0.179 4.299 4.120 0.001 0.000 0.312 133 V C 0.103 176.167 176.094 -0.050 0.000 1.061 133 V CA -1.196 61.121 62.300 0.029 0.000 0.931 133 V CB 1.992 33.813 31.823 -0.003 0.000 1.010 133 V HN 0.063 nan 8.190 nan 0.000 0.433 134 K N 0.000 120.190 120.400 -0.349 0.000 2.780 134 K HA 0.000 4.321 4.320 0.001 0.000 0.191 134 K CA 0.000 56.054 56.287 -0.388 0.000 0.838 134 K CB 0.000 32.201 32.500 -0.498 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543