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 1z6j_1_L DATA FIRST_RESID 1 DATA SEQUENCE ANAFLXXLRP GSLXRXcKXX QcSFXXARXI FKDAXRTKLF WISYSDGDQc DATA SEQUENCE ASSPcQNGGS cKDQLQSYIc FcLPAFEGRN cETHKDDQLI cVNENGGcEQ DATA SEQUENCE YcSDHTGTKR ScRcHEGYSL LADGVScTPT VEYPCGKIPI LE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.613 177.584 0.049 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 N N 1.673 120.405 118.700 0.053 0.000 2.558 2 N HA 0.592 5.331 4.740 -0.001 0.000 0.242 2 N C -0.534 175.013 175.510 0.061 0.000 0.979 2 N CA 0.205 53.285 53.050 0.051 0.000 0.931 2 N CB 1.838 40.356 38.487 0.052 0.000 1.122 2 N HN 0.955 nan 8.380 nan 0.000 0.508 3 A N 2.610 125.463 122.820 0.056 0.000 2.409 3 A HA 0.318 4.637 4.320 -0.001 0.000 0.300 3 A C -0.156 177.477 177.584 0.081 0.000 1.273 3 A CA -0.924 51.156 52.037 0.073 0.000 0.774 3 A CB -0.023 18.999 19.000 0.037 0.000 1.144 3 A HN 0.666 nan 8.150 nan 0.000 0.472 4 F N 3.862 123.815 119.950 0.006 0.000 1.991 4 F HA 0.034 4.560 4.527 -0.002 0.000 0.466 4 F C -0.327 175.474 175.800 0.002 0.000 0.832 4 F CA 1.322 59.324 58.000 0.003 0.000 1.007 4 F CB -0.191 38.811 39.000 0.003 0.000 0.782 4 F HN 0.887 nan 8.300 nan 0.000 0.503 9 R N 2.676 123.169 120.500 -0.011 0.000 2.623 9 R HA 0.304 4.643 4.340 -0.001 0.000 0.271 9 R C -1.930 174.354 176.300 -0.025 0.000 1.043 9 R CA -1.208 54.880 56.100 -0.020 0.000 1.083 9 R CB -0.188 30.097 30.300 -0.025 0.000 0.974 9 R HN 0.041 nan 8.270 nan 0.000 0.436 10 P HA -0.010 nan 4.420 nan 0.000 0.268 10 P C -0.135 177.130 177.300 -0.058 0.000 1.205 10 P CA -0.247 62.828 63.100 -0.042 0.000 0.771 10 P CB 0.462 32.136 31.700 -0.043 0.000 0.858 11 G N 1.474 110.231 108.800 -0.071 0.000 2.192 11 G HA2 0.254 4.214 3.960 -0.001 0.000 0.258 11 G HA3 0.254 4.214 3.960 -0.001 0.000 0.258 11 G C 0.019 174.845 174.900 -0.124 0.000 1.185 11 G CA -0.055 44.985 45.100 -0.100 0.000 0.976 11 G HN 0.592 nan 8.290 nan 0.000 0.446 12 S N 3.037 118.663 115.700 -0.124 0.000 2.647 12 S HA 0.447 4.916 4.470 -0.001 0.000 0.300 12 S C 0.012 174.513 174.600 -0.166 0.000 1.129 12 S CA -0.953 57.165 58.200 -0.136 0.000 1.029 12 S CB 1.135 64.282 63.200 -0.088 0.000 1.007 12 S HN 0.786 nan 8.310 nan 0.000 0.484 22 c N 1.136 120.028 118.600 0.486 0.000 2.345 22 c HA 1.032 5.601 4.570 -0.001 0.000 0.370 22 c C 0.670 175.082 174.090 0.538 0.000 1.209 22 c CA 0.025 56.579 56.329 0.373 0.000 2.133 22 c CB 1.106 43.747 42.510 0.217 0.000 2.293 22 c HN 0.969 nan 8.230 nan 0.000 0.544 23 S N 0.176 116.072 115.700 0.327 0.000 2.718 23 S HA 0.698 5.167 4.470 -0.001 0.000 0.300 23 S C -0.641 173.935 174.600 -0.040 0.000 1.117 23 S CA -0.488 57.888 58.200 0.292 0.000 1.002 23 S CB 0.923 64.234 63.200 0.184 0.000 1.092 23 S HN 0.865 nan 8.310 nan 0.000 0.542 31 F N 1.490 121.313 119.950 -0.212 0.000 2.387 31 F HA 0.127 4.654 4.527 -0.001 0.000 0.294 31 F C 1.884 177.618 175.800 -0.110 0.000 1.093 31 F CA 1.462 59.360 58.000 -0.170 0.000 1.420 31 F CB 0.121 39.002 39.000 -0.199 0.000 1.086 31 F HN -0.090 nan 8.300 nan 0.000 0.531 32 K N -0.581 119.853 120.400 0.057 0.000 4.018 32 K HA -0.285 4.035 4.320 -0.001 0.000 0.416 32 K C -0.114 176.512 176.600 0.045 0.000 0.464 32 K CA 1.614 57.916 56.287 0.026 0.000 1.816 32 K CB -1.313 31.192 32.500 0.009 0.000 0.928 32 K HN 0.217 nan 8.250 nan 0.000 0.497 33 D N 0.123 120.564 120.400 0.069 0.000 2.264 33 D HA 0.532 5.171 4.640 -0.001 0.000 0.250 33 D C 0.095 176.424 176.300 0.047 0.000 1.113 33 D CA 0.556 54.587 54.000 0.052 0.000 0.871 33 D CB 1.326 42.156 40.800 0.049 0.000 1.167 33 D HN 0.403 nan 8.370 nan 0.000 0.447 37 T N 1.986 116.378 114.554 -0.269 0.000 2.746 37 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 37 T C 1.422 176.143 174.700 0.035 0.000 1.039 37 T CA 1.556 63.471 62.100 -0.308 0.000 1.142 37 T CB -0.074 68.578 68.868 -0.360 0.000 0.866 37 T HN 0.181 nan 8.240 nan 0.000 0.444 38 K N 1.042 121.557 120.400 0.192 0.000 1.977 38 K HA -0.031 4.288 4.320 -0.001 0.000 0.218 38 K C 2.200 178.938 176.600 0.230 0.000 1.051 38 K CA 1.201 57.686 56.287 0.330 0.000 0.953 38 K CB -0.755 31.871 32.500 0.210 0.000 0.727 38 K HN 0.126 nan 8.250 nan 0.000 0.445 39 L N 0.441 121.721 121.223 0.094 0.000 2.058 39 L HA -0.312 4.027 4.340 -0.001 0.000 0.226 39 L C 2.401 179.305 176.870 0.056 0.000 1.089 39 L CA 1.841 56.707 54.840 0.044 0.000 0.799 39 L CB -0.314 41.735 42.059 -0.016 0.000 0.900 39 L HN 0.247 nan 8.230 nan 0.000 0.442 40 F N -1.154 118.714 119.950 -0.137 0.000 2.113 40 F HA -0.271 4.255 4.527 -0.001 0.000 0.297 40 F C 2.224 178.119 175.800 0.157 0.000 1.103 40 F CA 1.570 59.514 58.000 -0.094 0.000 1.248 40 F CB -0.676 38.088 39.000 -0.394 0.000 0.999 40 F HN 0.206 nan 8.300 nan 0.000 0.475 41 W N 1.835 123.094 121.300 -0.069 0.000 2.374 41 W HA -0.213 4.446 4.660 -0.001 0.000 0.288 41 W C 2.089 178.600 176.519 -0.012 0.000 1.218 41 W CA 1.845 59.194 57.345 0.008 0.000 1.245 41 W CB -0.240 29.437 29.460 0.362 0.000 1.126 41 W HN 0.126 nan 8.180 nan 0.000 0.545 42 I N -0.025 120.593 120.570 0.081 0.000 2.151 42 I HA -0.389 3.780 4.170 -0.001 0.000 0.243 42 I C 2.388 178.419 176.117 -0.145 0.000 1.080 42 I CA 1.680 62.967 61.300 -0.023 0.000 1.339 42 I CB -1.210 36.802 38.000 0.020 0.000 1.039 42 I HN -0.191 nan 8.210 nan 0.000 0.409 43 S N -0.394 115.209 115.700 -0.162 0.000 2.341 43 S HA -0.128 4.341 4.470 -0.001 0.000 0.216 43 S C 1.969 176.416 174.600 -0.256 0.000 1.034 43 S CA 0.611 58.708 58.200 -0.171 0.000 0.964 43 S CB -0.517 62.614 63.200 -0.114 0.000 0.882 43 S HN 0.408 nan 8.310 nan 0.000 0.469 44 Y N 3.126 123.112 120.300 -0.523 0.000 2.096 44 Y HA -0.251 4.298 4.550 -0.002 0.000 0.278 44 Y C 2.312 177.859 175.900 -0.588 0.000 1.192 44 Y CA 1.746 59.494 58.100 -0.586 0.000 1.143 44 Y CB -0.496 37.371 38.460 -0.989 0.000 0.963 44 Y HN 0.341 nan 8.280 nan 0.000 0.505 45 S N -1.462 113.741 115.700 -0.828 0.000 2.679 45 S HA 0.059 4.528 4.470 -0.001 0.000 0.233 45 S C 1.074 175.356 174.600 -0.529 0.000 0.951 45 S CA 0.372 58.001 58.200 -0.952 0.000 0.973 45 S CB -0.264 61.911 63.200 -1.708 0.000 0.778 45 S HN 0.606 nan 8.310 nan 0.000 0.477 46 D N 1.378 121.549 120.400 -0.382 0.000 2.262 46 D HA 0.350 4.989 4.640 -0.001 0.000 0.212 46 D C 0.894 177.085 176.300 -0.181 0.000 0.964 46 D CA 1.297 55.161 54.000 -0.227 0.000 0.875 46 D CB 0.188 40.890 40.800 -0.163 0.000 0.996 46 D HN 0.678 nan 8.370 nan 0.000 0.497 47 G N 0.425 109.100 108.800 -0.208 0.000 2.788 47 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.686 47 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.686 47 G C -0.991 173.846 174.900 -0.104 0.000 1.147 47 G CA -0.337 44.669 45.100 -0.156 0.000 0.755 47 G HN 0.163 nan 8.290 nan 0.000 0.634 48 D N 1.428 121.772 120.400 -0.092 0.000 2.494 48 D HA 0.425 5.064 4.640 -0.001 0.000 0.217 48 D C 1.769 178.038 176.300 -0.051 0.000 1.153 48 D CA -0.446 53.516 54.000 -0.063 0.000 0.954 48 D CB 0.900 41.659 40.800 -0.068 0.000 1.034 48 D HN 0.375 nan 8.370 nan 0.000 0.518 49 Q N 0.935 120.726 119.800 -0.015 0.000 2.297 49 Q HA -0.096 4.243 4.340 -0.001 0.000 0.208 49 Q C 1.771 177.689 176.000 -0.135 0.000 0.981 49 Q CA 0.921 56.721 55.803 -0.005 0.000 0.876 49 Q CB -0.218 28.620 28.738 0.168 0.000 0.921 49 Q HN 0.523 nan 8.270 nan 0.000 0.446 50 c N -0.097 118.428 118.600 -0.125 0.000 2.511 50 c HA 0.161 4.730 4.570 -0.001 0.000 0.277 50 c C 2.371 176.370 174.090 -0.152 0.000 1.451 50 c CA 0.071 56.285 56.329 -0.191 0.000 1.735 50 c CB -1.541 40.909 42.510 -0.099 0.000 1.704 50 c HN 0.584 nan 8.230 nan 0.000 0.571 51 A N 1.408 124.157 122.820 -0.118 0.000 1.969 51 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 51 A C 2.183 179.709 177.584 -0.098 0.000 1.169 51 A CA 1.993 53.975 52.037 -0.092 0.000 0.635 51 A CB -0.586 18.370 19.000 -0.073 0.000 0.810 51 A HN 0.668 nan 8.150 nan 0.000 0.445 52 S N -0.777 114.849 115.700 -0.123 0.000 2.660 52 S HA 0.159 4.628 4.470 -0.001 0.000 0.223 52 S C 0.629 175.150 174.600 -0.131 0.000 0.963 52 S CA 0.547 58.680 58.200 -0.111 0.000 0.932 52 S CB -0.638 62.499 63.200 -0.105 0.000 0.775 52 S HN 0.557 nan 8.310 nan 0.000 0.531 53 S N 3.059 118.668 115.700 -0.150 0.000 3.336 53 S HA -0.072 4.398 4.470 -0.001 0.000 0.362 53 S C -0.833 173.673 174.600 -0.155 0.000 0.941 53 S CA 0.699 58.814 58.200 -0.142 0.000 1.297 53 S CB -0.750 62.394 63.200 -0.094 0.000 0.915 53 S HN 0.677 nan 8.310 nan 0.000 0.527 54 P HA 0.061 nan 4.420 nan 0.000 0.222 54 P C 0.151 177.385 177.300 -0.111 0.000 1.153 54 P CA 0.372 63.345 63.100 -0.212 0.000 0.798 54 P CB -0.229 31.203 31.700 -0.446 0.000 0.796 55 c N 2.265 120.800 118.600 -0.108 0.000 2.624 55 c HA 0.248 4.817 4.570 -0.001 0.000 0.397 55 c C 0.964 175.009 174.090 -0.076 0.000 1.331 55 c CA -0.475 55.830 56.329 -0.041 0.000 1.716 55 c CB -1.396 41.112 42.510 -0.002 0.000 2.452 55 c HN 0.324 nan 8.230 nan 0.000 0.586 56 Q N 1.773 121.518 119.800 -0.090 0.000 2.166 56 Q HA 0.322 4.661 4.340 -0.001 0.000 0.226 56 Q C 0.327 176.153 176.000 -0.290 0.000 0.989 56 Q CA -0.737 54.979 55.803 -0.146 0.000 0.966 56 Q CB 0.424 29.097 28.738 -0.108 0.000 1.173 56 Q HN 0.692 nan 8.270 nan 0.000 0.509 57 N N -0.172 118.308 118.700 -0.368 0.000 2.716 57 N HA -0.231 4.508 4.740 -0.001 0.000 0.250 57 N C 0.311 175.513 175.510 -0.514 0.000 1.033 57 N CA 1.157 53.824 53.050 -0.639 0.000 0.727 57 N CB -1.323 36.246 38.487 -1.530 0.000 0.950 57 N HN 1.055 nan 8.380 nan 0.000 0.541 58 G N -2.268 106.375 108.800 -0.262 0.000 2.143 58 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.249 58 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.249 58 G C 0.610 175.446 174.900 -0.106 0.000 0.981 58 G CA 0.703 45.710 45.100 -0.155 0.000 0.665 58 G HN 0.881 nan 8.290 nan 0.000 0.528 59 G N -0.519 108.211 108.800 -0.116 0.000 2.634 59 G HA2 0.524 4.483 3.960 -0.001 0.000 0.255 59 G HA3 0.524 4.483 3.960 -0.001 0.000 0.255 59 G C 0.070 174.978 174.900 0.013 0.000 1.205 59 G CA 0.672 45.757 45.100 -0.026 0.000 0.884 59 G HN 0.926 nan 8.290 nan 0.000 0.549 60 S N -1.082 114.674 115.700 0.093 0.000 2.552 60 S HA 0.332 4.801 4.470 -0.001 0.000 0.314 60 S C -0.425 174.272 174.600 0.163 0.000 1.099 60 S CA -0.535 57.707 58.200 0.071 0.000 1.070 60 S CB 1.254 64.456 63.200 0.003 0.000 0.998 60 S HN 0.759 nan 8.310 nan 0.000 0.474 61 c N 4.539 123.186 118.600 0.078 0.000 2.452 61 c HA 0.624 5.193 4.570 -0.001 0.000 0.379 61 c C -0.149 174.008 174.090 0.111 0.000 1.275 61 c CA -0.406 55.988 56.329 0.108 0.000 2.056 61 c CB -0.177 42.314 42.510 -0.032 0.000 2.506 61 c HN 0.795 nan 8.230 nan 0.000 0.560 62 K N 4.570 125.097 120.400 0.213 0.000 2.507 62 K HA 0.300 4.619 4.320 -0.001 0.000 0.252 62 K C -0.833 175.872 176.600 0.174 0.000 0.943 62 K CA -0.229 56.157 56.287 0.164 0.000 0.808 62 K CB 1.337 33.982 32.500 0.243 0.000 1.142 62 K HN 0.864 nan 8.250 nan 0.000 0.426 63 D N 1.952 122.414 120.400 0.103 0.000 2.368 63 D HA 0.097 4.736 4.640 -0.001 0.000 0.240 63 D C -0.049 176.302 176.300 0.085 0.000 1.169 63 D CA 0.756 54.813 54.000 0.096 0.000 0.906 63 D CB 0.750 41.573 40.800 0.038 0.000 1.187 63 D HN 0.287 nan 8.370 nan 0.000 0.435 64 Q N 0.255 120.098 119.800 0.071 0.000 2.893 64 Q HA 0.365 4.704 4.340 -0.001 0.000 0.331 64 Q C -0.933 175.075 176.000 0.013 0.000 0.893 64 Q CA -0.779 55.046 55.803 0.037 0.000 0.783 64 Q CB 0.566 29.321 28.738 0.028 0.000 1.440 64 Q HN 0.383 nan 8.270 nan 0.000 0.508 65 L N 2.436 123.657 121.223 -0.005 0.000 2.315 65 L HA 0.128 4.467 4.340 -0.001 0.000 0.283 65 L C 0.208 177.066 176.870 -0.019 0.000 1.089 65 L CA 0.681 55.510 54.840 -0.019 0.000 0.833 65 L CB 0.108 42.155 42.059 -0.020 0.000 1.170 65 L HN 0.714 nan 8.230 nan 0.000 0.442 66 Q N 0.939 120.727 119.800 -0.019 0.000 2.439 66 Q HA -0.250 4.089 4.340 -0.001 0.000 0.247 66 Q C -0.127 175.873 176.000 0.000 0.000 0.899 66 Q CA 1.141 56.936 55.803 -0.013 0.000 1.201 66 Q CB -1.088 27.637 28.738 -0.022 0.000 1.608 66 Q HN 0.870 nan 8.270 nan 0.000 0.563 67 S N -1.929 113.779 115.700 0.013 0.000 2.757 67 S HA 0.844 5.313 4.470 -0.001 0.000 0.285 67 S C -1.124 173.534 174.600 0.096 0.000 1.196 67 S CA -0.586 57.605 58.200 -0.015 0.000 0.856 67 S CB 1.454 64.576 63.200 -0.130 0.000 1.212 67 S HN 0.559 nan 8.310 nan 0.000 0.516 68 Y N -1.517 118.780 120.300 -0.005 0.000 2.689 68 Y HA 0.873 5.422 4.550 -0.001 0.000 0.333 68 Y C -1.906 174.001 175.900 0.011 0.000 1.208 68 Y CA -1.557 56.550 58.100 0.011 0.000 1.055 68 Y CB 0.697 39.164 38.460 0.011 0.000 1.304 68 Y HN 0.634 nan 8.280 nan 0.000 0.455 69 I N 1.721 122.444 120.570 0.255 0.000 2.582 69 I HA 0.394 4.563 4.170 -0.001 0.000 0.292 69 I C -0.945 175.317 176.117 0.242 0.000 1.066 69 I CA -1.083 60.286 61.300 0.115 0.000 1.053 69 I CB 1.530 39.551 38.000 0.035 0.000 1.241 69 I HN 0.828 nan 8.210 nan 0.000 0.421 70 c N 5.984 124.653 118.600 0.115 0.000 2.329 70 c HA 0.556 5.125 4.570 -0.001 0.000 0.329 70 c C -0.155 173.930 174.090 -0.008 0.000 1.275 70 c CA -0.479 55.948 56.329 0.162 0.000 1.726 70 c CB 0.255 42.857 42.510 0.152 0.000 2.291 70 c HN 0.431 nan 8.230 nan 0.000 0.514 71 F N 2.330 122.303 119.950 0.038 0.000 2.385 71 F HA 0.411 4.937 4.527 -0.001 0.000 0.360 71 F C 0.679 176.492 175.800 0.022 0.000 1.122 71 F CA -0.424 57.593 58.000 0.028 0.000 1.090 71 F CB 0.554 39.566 39.000 0.019 0.000 1.150 71 F HN 0.513 nan 8.300 nan 0.000 0.472 72 c N 4.093 122.769 118.600 0.127 0.000 2.351 72 c HA 0.597 5.166 4.570 -0.001 0.000 0.359 72 c C 0.594 174.768 174.090 0.140 0.000 1.193 72 c CA -1.249 55.149 56.329 0.115 0.000 2.270 72 c CB 0.892 43.473 42.510 0.117 0.000 2.369 72 c HN 0.656 nan 8.230 nan 0.000 0.553 73 L N 2.351 123.669 121.223 0.158 0.000 2.453 73 L HA 0.205 4.545 4.340 -0.001 0.000 0.261 73 L C -1.145 175.845 176.870 0.199 0.000 1.179 73 L CA -0.993 53.952 54.840 0.175 0.000 0.813 73 L CB 0.419 42.596 42.059 0.196 0.000 1.110 73 L HN 0.481 nan 8.230 nan 0.000 0.466 74 P HA -0.259 nan 4.420 nan 0.000 0.217 74 P C 0.761 178.060 177.300 -0.002 0.000 1.158 74 P CA 1.659 64.794 63.100 0.059 0.000 0.887 74 P CB 0.097 31.818 31.700 0.035 0.000 0.792 75 A N -2.833 119.949 122.820 -0.064 0.000 2.261 75 A HA 0.164 4.483 4.320 -0.001 0.000 0.208 75 A C 0.231 177.321 177.584 -0.823 0.000 1.223 75 A CA 0.433 52.225 52.037 -0.408 0.000 0.833 75 A CB -1.096 17.585 19.000 -0.531 0.000 0.830 75 A HN 0.103 nan 8.150 nan 0.000 0.483 76 F N -1.168 118.758 119.950 -0.041 0.000 2.629 76 F HA 0.564 5.090 4.527 -0.001 0.000 0.316 76 F C 0.175 175.960 175.800 -0.025 0.000 1.081 76 F CA -0.835 57.135 58.000 -0.051 0.000 0.954 76 F CB 1.624 40.569 39.000 -0.093 0.000 1.337 76 F HN 0.338 nan 8.300 nan 0.000 0.474 77 E N -0.063 120.249 120.200 0.186 0.000 2.435 77 E HA 0.764 5.113 4.350 -0.001 0.000 0.272 77 E C -0.825 175.834 176.600 0.098 0.000 1.031 77 E CA -1.438 55.022 56.400 0.099 0.000 0.872 77 E CB 2.092 31.820 29.700 0.047 0.000 1.588 77 E HN 1.115 nan 8.360 nan 0.000 0.460 78 G N 0.162 108.995 108.800 0.055 0.000 2.617 78 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.686 78 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.686 78 G C 0.089 175.010 174.900 0.034 0.000 1.214 78 G CA -0.070 45.060 45.100 0.049 0.000 0.796 78 G HN 0.635 nan 8.290 nan 0.000 0.654 79 R N 0.352 120.865 120.500 0.022 0.000 2.139 79 R HA -0.109 4.230 4.340 -0.001 0.000 0.243 79 R C 1.442 177.788 176.300 0.077 0.000 1.145 79 R CA 2.120 58.227 56.100 0.011 0.000 0.976 79 R CB -0.200 30.093 30.300 -0.011 0.000 0.866 79 R HN 0.592 nan 8.270 nan 0.000 0.449 80 N N -1.295 117.459 118.700 0.090 0.000 2.282 80 N HA 0.148 4.887 4.740 -0.001 0.000 0.240 80 N C -0.675 174.864 175.510 0.047 0.000 1.182 80 N CA -0.013 53.100 53.050 0.104 0.000 0.874 80 N CB 0.859 39.406 38.487 0.100 0.000 1.126 80 N HN 0.136 nan 8.380 nan 0.000 0.516 81 c N 1.922 120.553 118.600 0.050 0.000 4.356 81 c HA -0.129 4.440 4.570 -0.001 0.000 0.296 81 c C 2.133 176.246 174.090 0.038 0.000 1.424 81 c CA 0.954 57.308 56.329 0.041 0.000 2.000 81 c CB -1.985 40.499 42.510 -0.043 0.000 1.262 81 c HN 0.640 nan 8.230 nan 0.000 0.789 82 E N 0.043 120.296 120.200 0.089 0.000 2.299 82 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 82 E C 0.388 177.154 176.600 0.276 0.000 0.998 82 E CA 0.859 57.342 56.400 0.138 0.000 0.851 82 E CB -0.191 29.574 29.700 0.108 0.000 0.795 82 E HN 0.660 nan 8.360 nan 0.000 0.492 83 T N 2.387 117.089 114.554 0.247 0.000 2.761 83 T HA 0.191 4.540 4.350 -0.001 0.000 0.296 83 T C -0.884 174.009 174.700 0.322 0.000 0.934 83 T CA -0.217 62.041 62.100 0.263 0.000 1.091 83 T CB 0.225 69.176 68.868 0.139 0.000 0.896 83 T HN 0.149 nan 8.240 nan 0.000 0.515 84 H N 2.518 121.655 119.070 0.112 0.000 2.705 84 H HA 0.258 4.813 4.556 -0.002 0.000 0.291 84 H C 1.125 176.365 175.328 -0.145 0.000 1.085 84 H CA -0.460 55.545 56.048 -0.072 0.000 1.357 84 H CB 0.953 30.719 29.762 0.006 0.000 1.419 84 H HN 0.562 nan 8.280 nan 0.000 0.462 85 K N 1.600 121.901 120.400 -0.165 0.000 2.147 85 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 85 K C 0.694 177.249 176.600 -0.075 0.000 1.049 85 K CA 1.276 57.500 56.287 -0.104 0.000 0.936 85 K CB 0.250 32.666 32.500 -0.139 0.000 0.722 85 K HN 0.535 nan 8.250 nan 0.000 0.446 86 D N 0.824 121.165 120.400 -0.099 0.000 2.378 86 D HA -0.100 4.539 4.640 -0.001 0.000 0.222 86 D C 0.485 176.777 176.300 -0.013 0.000 0.980 86 D CA 0.978 54.947 54.000 -0.052 0.000 0.907 86 D CB 0.006 40.773 40.800 -0.055 0.000 0.899 86 D HN 0.132 nan 8.370 nan 0.000 0.527 87 D N -0.285 120.117 120.400 0.004 0.000 2.363 87 D HA 0.026 4.666 4.640 -0.001 0.000 0.214 87 D C 0.897 177.195 176.300 -0.005 0.000 1.093 87 D CA 0.138 54.135 54.000 -0.005 0.000 0.837 87 D CB 0.390 41.174 40.800 -0.026 0.000 0.948 87 D HN 0.119 nan 8.370 nan 0.000 0.507 88 Q N 0.224 120.021 119.800 -0.005 0.000 2.189 88 Q HA 0.173 4.512 4.340 -0.001 0.000 0.221 88 Q C 0.639 176.635 176.000 -0.007 0.000 0.848 88 Q CA -0.190 55.610 55.803 -0.005 0.000 1.007 88 Q CB 0.932 29.668 28.738 -0.004 0.000 1.116 88 Q HN 0.270 nan 8.270 nan 0.000 0.481 89 L N 2.988 124.207 121.223 -0.006 0.000 2.382 89 L HA 0.262 4.601 4.340 -0.001 0.000 0.259 89 L C -0.270 176.599 176.870 -0.002 0.000 1.291 89 L CA 0.122 54.960 54.840 -0.004 0.000 1.176 89 L CB -0.445 41.613 42.059 -0.000 0.000 1.373 89 L HN 0.148 nan 8.230 nan 0.000 0.426 90 I N -2.264 118.302 120.570 -0.007 0.000 2.785 90 I HA 0.298 4.467 4.170 -0.001 0.000 0.302 90 I C 1.220 177.328 176.117 -0.015 0.000 1.069 90 I CA -1.064 60.228 61.300 -0.012 0.000 1.045 90 I CB 1.605 39.597 38.000 -0.013 0.000 1.236 90 I HN 0.062 nan 8.210 nan 0.000 0.429 91 c N 1.870 120.456 118.600 -0.023 0.000 2.403 91 c HA -0.151 4.418 4.570 -0.001 0.000 0.277 91 c C 2.581 176.663 174.090 -0.015 0.000 1.248 91 c CA 1.108 57.425 56.329 -0.020 0.000 1.762 91 c CB -0.876 41.613 42.510 -0.035 0.000 2.014 91 c HN 0.766 nan 8.230 nan 0.000 0.486 92 V N 1.819 121.723 119.914 -0.016 0.000 3.305 92 V HA 0.014 4.133 4.120 -0.001 0.000 0.269 92 V C 0.690 176.779 176.094 -0.009 0.000 1.157 92 V CA 1.412 63.705 62.300 -0.012 0.000 1.157 92 V CB -0.705 31.110 31.823 -0.013 0.000 0.772 92 V HN 0.612 nan 8.190 nan 0.000 0.498 93 N N 1.955 120.650 118.700 -0.009 0.000 2.678 93 N HA 0.135 4.874 4.740 -0.001 0.000 0.231 93 N C 0.027 175.533 175.510 -0.007 0.000 1.038 93 N CA -0.060 52.985 53.050 -0.008 0.000 0.932 93 N CB -0.095 38.387 38.487 -0.008 0.000 1.176 93 N HN 0.324 nan 8.380 nan 0.000 0.511 94 E N 1.915 122.111 120.200 -0.006 0.000 2.297 94 E HA -0.316 4.033 4.350 -0.001 0.000 0.228 94 E C -0.250 176.347 176.600 -0.004 0.000 1.213 94 E CA 0.408 56.805 56.400 -0.006 0.000 0.712 94 E CB -1.614 28.081 29.700 -0.008 0.000 1.202 94 E HN 0.806 nan 8.360 nan 0.000 0.376 95 N N -0.816 117.883 118.700 -0.002 0.000 2.708 95 N HA -0.263 4.476 4.740 -0.001 0.000 0.249 95 N C 0.720 176.231 175.510 0.002 0.000 1.097 95 N CA 2.400 55.452 53.050 0.004 0.000 0.710 95 N CB -1.192 37.300 38.487 0.007 0.000 1.032 95 N HN 0.823 nan 8.380 nan 0.000 0.551 96 G N -1.588 107.211 108.800 -0.002 0.000 2.233 96 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.270 96 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.270 96 G C 1.482 176.382 174.900 0.000 0.000 1.011 96 G CA 1.179 46.279 45.100 -0.001 0.000 0.762 96 G HN 1.755 nan 8.290 nan 0.000 0.511 97 G N -2.550 106.248 108.800 -0.003 0.000 2.184 97 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.264 97 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.264 97 G C 0.716 175.612 174.900 -0.006 0.000 0.975 97 G CA 0.771 45.868 45.100 -0.005 0.000 0.642 97 G HN 1.551 nan 8.290 nan 0.000 0.536 98 c N 0.411 119.009 118.600 -0.002 0.000 2.601 98 c HA 0.450 5.019 4.570 -0.001 0.000 0.409 98 c C 1.952 176.027 174.090 -0.026 0.000 1.293 98 c CA 0.375 56.701 56.329 -0.005 0.000 2.101 98 c CB 1.185 43.703 42.510 0.014 0.000 2.639 98 c HN 0.646 nan 8.230 nan 0.000 0.592 99 E N 0.983 121.154 120.200 -0.049 0.000 2.072 99 E HA -0.144 4.205 4.350 -0.001 0.000 0.190 99 E C 1.371 177.896 176.600 -0.124 0.000 0.982 99 E CA 1.442 57.794 56.400 -0.080 0.000 0.803 99 E CB 0.251 29.895 29.700 -0.094 0.000 0.755 99 E HN 0.794 nan 8.360 nan 0.000 0.453 100 Q N -1.324 118.381 119.800 -0.157 0.000 2.362 100 Q HA 0.154 4.493 4.340 -0.001 0.000 0.190 100 Q C -0.412 175.546 176.000 -0.070 0.000 0.763 100 Q CA -0.496 55.154 55.803 -0.255 0.000 0.681 100 Q CB 0.384 28.798 28.738 -0.540 0.000 2.020 100 Q HN 0.083 nan 8.270 nan 0.000 0.483 101 Y N 0.190 120.471 120.300 -0.032 0.000 2.299 101 Y HA 0.343 4.892 4.550 -0.002 0.000 0.326 101 Y C -0.153 175.735 175.900 -0.020 0.000 1.164 101 Y CA -1.782 56.307 58.100 -0.018 0.000 1.234 101 Y CB 1.028 39.485 38.460 -0.005 0.000 1.219 101 Y HN 0.289 nan 8.280 nan 0.000 0.497 102 c N 2.120 120.808 118.600 0.147 0.000 2.441 102 c HA 0.793 5.362 4.570 -0.001 0.000 0.318 102 c C -0.614 173.468 174.090 -0.013 0.000 1.222 102 c CA -0.352 56.008 56.329 0.051 0.000 1.474 102 c CB 0.081 42.605 42.510 0.024 0.000 2.125 102 c HN 0.810 nan 8.230 nan 0.000 0.479 103 S N 4.527 120.190 115.700 -0.061 0.000 2.552 103 S HA 0.392 4.861 4.470 -0.001 0.000 0.314 103 S C -0.965 173.394 174.600 -0.401 0.000 1.099 103 S CA -0.405 57.670 58.200 -0.209 0.000 1.070 103 S CB 0.937 64.025 63.200 -0.187 0.000 0.998 103 S HN 0.815 nan 8.310 nan 0.000 0.474 104 D N 2.155 122.345 120.400 -0.350 0.000 2.341 104 D HA 0.213 4.852 4.640 -0.001 0.000 0.245 104 D C -0.262 175.751 176.300 -0.478 0.000 1.106 104 D CA 0.271 54.100 54.000 -0.285 0.000 0.905 104 D CB 0.478 41.194 40.800 -0.140 0.000 1.202 104 D HN 0.511 nan 8.370 nan 0.000 0.426 105 H N 0.593 119.662 119.070 -0.002 0.000 2.808 105 H HA 0.120 4.675 4.556 -0.002 0.000 0.268 105 H C 0.050 175.376 175.328 -0.004 0.000 1.306 105 H CA -0.459 55.588 56.048 -0.002 0.000 1.565 105 H CB 0.574 30.336 29.762 -0.000 0.000 1.632 105 H HN 0.302 nan 8.280 nan 0.000 0.525 106 T N -1.096 113.505 114.554 0.079 0.000 2.939 106 T HA 0.192 4.541 4.350 -0.001 0.000 0.319 106 T C 1.494 176.225 174.700 0.051 0.000 1.082 106 T CA 1.170 63.298 62.100 0.046 0.000 1.133 106 T CB 0.833 69.716 68.868 0.025 0.000 1.019 106 T HN 0.824 nan 8.240 nan 0.000 0.548 107 G N 1.721 110.540 108.800 0.032 0.000 2.320 107 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.242 107 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.242 107 G C 0.410 175.324 174.900 0.024 0.000 1.033 107 G CA 0.616 45.730 45.100 0.022 0.000 0.620 107 G HN 1.261 nan 8.290 nan 0.000 0.517 108 T N -0.794 113.785 114.554 0.043 0.000 2.778 108 T HA 0.549 4.898 4.350 -0.001 0.000 0.293 108 T C -0.535 174.205 174.700 0.066 0.000 1.144 108 T CA 0.166 62.289 62.100 0.038 0.000 1.010 108 T CB 1.546 70.420 68.868 0.011 0.000 1.325 108 T HN 0.542 nan 8.240 nan 0.000 0.515 109 K N 1.303 121.735 120.400 0.053 0.000 2.382 109 K HA 0.324 4.643 4.320 -0.001 0.000 0.275 109 K C 0.372 177.057 176.600 0.142 0.000 1.009 109 K CA -0.460 55.868 56.287 0.068 0.000 0.970 109 K CB 0.479 33.004 32.500 0.042 0.000 0.934 109 K HN 0.515 nan 8.250 nan 0.000 0.479 110 R N 1.435 122.006 120.500 0.117 0.000 2.738 110 R HA 0.203 4.542 4.340 -0.001 0.000 0.268 110 R C -0.838 175.566 176.300 0.174 0.000 1.062 110 R CA -0.248 55.932 56.100 0.135 0.000 1.158 110 R CB 0.696 31.013 30.300 0.028 0.000 1.046 110 R HN 0.608 nan 8.270 nan 0.000 0.493 111 S N -0.084 115.739 115.700 0.205 0.000 2.599 111 S HA 0.671 5.140 4.470 -0.001 0.000 0.294 111 S C -0.612 174.047 174.600 0.100 0.000 1.094 111 S CA -1.028 57.268 58.200 0.160 0.000 0.931 111 S CB 1.106 64.439 63.200 0.221 0.000 1.093 111 S HN 0.684 nan 8.310 nan 0.000 0.488 112 c N 1.112 119.759 118.600 0.078 0.000 2.397 112 c HA 0.832 5.401 4.570 -0.001 0.000 0.343 112 c C 0.543 174.680 174.090 0.078 0.000 1.188 112 c CA -0.684 55.685 56.329 0.065 0.000 1.992 112 c CB 0.935 43.466 42.510 0.035 0.000 2.358 112 c HN 0.953 nan 8.230 nan 0.000 0.518 113 R N 0.068 120.626 120.500 0.098 0.000 2.869 113 R HA 0.793 5.132 4.340 -0.001 0.000 0.263 113 R C -1.487 174.834 176.300 0.034 0.000 1.066 113 R CA -0.394 55.774 56.100 0.114 0.000 0.960 113 R CB 1.706 32.126 30.300 0.199 0.000 1.221 113 R HN 0.773 nan 8.270 nan 0.000 0.474 114 c N -0.367 118.243 118.600 0.016 0.000 2.971 114 c HA 0.440 5.009 4.570 -0.001 0.000 0.310 114 c C -0.105 173.944 174.090 -0.068 0.000 1.285 114 c CA -0.870 55.369 56.329 -0.150 0.000 1.593 114 c CB 1.489 43.974 42.510 -0.043 0.000 2.076 114 c HN 0.709 nan 8.230 nan 0.000 0.472 115 H N 1.187 120.061 119.070 -0.326 0.000 2.679 115 H HA 0.143 4.698 4.556 -0.001 0.000 0.369 115 H C 0.200 175.626 175.328 0.162 0.000 1.178 115 H CA 0.578 56.601 56.048 -0.042 0.000 1.419 115 H CB 0.715 30.393 29.762 -0.140 0.000 1.458 115 H HN 0.827 nan 8.280 nan 0.000 0.605 116 E N 0.685 120.862 120.200 -0.038 0.000 2.437 116 E HA 0.101 4.451 4.350 -0.001 0.000 0.263 116 E C 0.663 177.445 176.600 0.302 0.000 1.030 116 E CA 0.986 57.442 56.400 0.092 0.000 0.934 116 E CB 0.015 29.704 29.700 -0.019 0.000 0.943 116 E HN 0.874 nan 8.360 nan 0.000 0.444 117 G N 2.363 111.254 108.800 0.152 0.000 2.194 117 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.236 117 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.236 117 G C -0.601 174.206 174.900 -0.155 0.000 0.987 117 G CA 0.357 45.462 45.100 0.008 0.000 0.635 117 G HN 0.490 nan 8.290 nan 0.000 0.520 118 Y N 0.356 120.683 120.300 0.045 0.000 2.609 118 Y HA 0.702 5.251 4.550 -0.002 0.000 0.342 118 Y C 0.397 176.302 175.900 0.008 0.000 1.058 118 Y CA -0.361 57.748 58.100 0.014 0.000 1.055 118 Y CB 2.285 40.742 38.460 -0.004 0.000 1.292 118 Y HN 0.614 nan 8.280 nan 0.000 0.476 119 S N 0.638 116.448 115.700 0.184 0.000 2.564 119 S HA 0.611 5.080 4.470 -0.001 0.000 0.274 119 S C -1.737 172.908 174.600 0.076 0.000 1.124 119 S CA -0.858 57.401 58.200 0.099 0.000 0.869 119 S CB 1.691 64.927 63.200 0.061 0.000 1.105 119 S HN 0.608 nan 8.310 nan 0.000 0.472 120 L N 2.387 123.641 121.223 0.051 0.000 2.416 120 L HA 0.438 4.777 4.340 -0.001 0.000 0.272 120 L C -0.364 176.523 176.870 0.028 0.000 1.161 120 L CA -0.096 54.764 54.840 0.034 0.000 0.845 120 L CB 0.049 42.127 42.059 0.031 0.000 1.119 120 L HN 0.750 nan 8.230 nan 0.000 0.464 121 L N 4.291 125.527 121.223 0.022 0.000 2.454 121 L HA 0.330 4.669 4.340 -0.001 0.000 0.256 121 L C 1.656 178.534 176.870 0.014 0.000 1.136 121 L CA -0.082 54.769 54.840 0.018 0.000 0.804 121 L CB 0.899 42.966 42.059 0.015 0.000 1.181 121 L HN 0.860 nan 8.230 nan 0.000 0.469 122 A N 0.876 123.702 122.820 0.011 0.000 1.948 122 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 122 A C 1.585 179.174 177.584 0.008 0.000 1.177 122 A CA 1.940 53.983 52.037 0.009 0.000 0.636 122 A CB -0.751 18.253 19.000 0.007 0.000 0.815 122 A HN 0.947 nan 8.150 nan 0.000 0.449 123 D N -1.222 119.182 120.400 0.007 0.000 2.403 123 D HA 0.124 4.763 4.640 -0.001 0.000 0.227 123 D C 1.276 177.581 176.300 0.008 0.000 0.995 123 D CA 1.162 55.165 54.000 0.006 0.000 0.928 123 D CB -1.147 39.655 40.800 0.003 0.000 0.887 123 D HN 0.909 nan 8.370 nan 0.000 0.529 124 G N -0.325 108.481 108.800 0.011 0.000 2.196 124 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.268 124 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.268 124 G C 1.031 175.940 174.900 0.014 0.000 0.975 124 G CA 1.632 46.741 45.100 0.015 0.000 0.648 124 G HN 0.983 nan 8.290 nan 0.000 0.538 125 V N -4.017 115.901 119.914 0.007 0.000 3.371 125 V HA 0.533 4.652 4.120 -0.001 0.000 0.246 125 V C 1.196 177.282 176.094 -0.013 0.000 1.303 125 V CA 1.096 63.396 62.300 0.000 0.000 1.156 125 V CB 0.340 32.162 31.823 -0.002 0.000 0.929 125 V HN 0.341 nan 8.190 nan 0.000 0.459 126 S N 0.451 116.145 115.700 -0.010 0.000 2.601 126 S HA 0.560 5.029 4.470 -0.001 0.000 0.271 126 S C -0.234 174.357 174.600 -0.014 0.000 1.305 126 S CA -0.108 58.082 58.200 -0.017 0.000 1.022 126 S CB 1.220 64.417 63.200 -0.006 0.000 0.940 126 S HN 0.637 nan 8.310 nan 0.000 0.525 127 c N 1.702 120.287 118.600 -0.026 0.000 2.455 127 c HA 0.781 5.350 4.570 -0.001 0.000 0.320 127 c C 0.591 174.747 174.090 0.110 0.000 1.226 127 c CA -0.657 55.675 56.329 0.005 0.000 1.569 127 c CB 1.206 43.636 42.510 -0.133 0.000 2.200 127 c HN 0.839 nan 8.230 nan 0.000 0.491 128 T N 3.584 118.241 114.554 0.172 0.000 2.863 128 T HA 0.572 4.921 4.350 -0.001 0.000 0.285 128 T C -2.832 171.967 174.700 0.165 0.000 1.009 128 T CA -1.380 60.822 62.100 0.170 0.000 0.989 128 T CB 1.412 70.321 68.868 0.069 0.000 1.004 128 T HN 0.382 nan 8.240 nan 0.000 0.455 129 P HA 0.181 nan 4.420 nan 0.000 0.268 129 P C 0.482 177.682 177.300 -0.166 0.000 1.204 129 P CA -0.053 62.869 63.100 -0.297 0.000 0.768 129 P CB 0.494 32.010 31.700 -0.307 0.000 0.842 130 T N -1.571 112.873 114.554 -0.183 0.000 3.010 130 T HA 0.289 4.638 4.350 -0.001 0.000 0.257 130 T C 0.560 175.197 174.700 -0.104 0.000 1.020 130 T CA -0.106 61.937 62.100 -0.096 0.000 0.938 130 T CB -0.370 68.470 68.868 -0.048 0.000 1.049 130 T HN 0.283 nan 8.240 nan 0.000 0.522 131 V N -1.732 118.089 119.914 -0.154 0.000 3.074 131 V HA 0.582 4.701 4.120 -0.001 0.000 0.314 131 V C 1.219 177.215 176.094 -0.164 0.000 1.117 131 V CA -1.052 61.176 62.300 -0.120 0.000 1.014 131 V CB 2.151 33.925 31.823 -0.082 0.000 1.057 131 V HN 0.120 nan 8.190 nan 0.000 0.438 132 E N 0.487 120.590 120.200 -0.162 0.000 2.110 132 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 132 E C -0.254 176.038 176.600 -0.513 0.000 0.988 132 E CA 1.455 57.659 56.400 -0.327 0.000 0.804 132 E CB 0.050 29.552 29.700 -0.331 0.000 0.745 132 E HN 0.774 nan 8.360 nan 0.000 0.458 133 Y N 1.331 121.589 120.300 -0.070 0.000 2.837 133 Y HA 0.303 4.853 4.550 -0.000 0.000 0.356 133 Y C -2.127 173.721 175.900 -0.088 0.000 1.035 133 Y CA -2.589 55.473 58.100 -0.063 0.000 1.165 133 Y CB 0.843 39.282 38.460 -0.036 0.000 1.147 133 Y HN 0.076 nan 8.280 nan 0.000 0.628 134 P HA 0.055 nan 4.420 nan 0.000 0.269 134 P C 0.207 177.505 177.300 -0.002 0.000 1.215 134 P CA -0.249 62.742 63.100 -0.182 0.000 0.780 134 P CB 0.938 32.296 31.700 -0.571 0.000 0.898 135 C N -0.613 118.720 119.300 0.055 0.000 2.689 135 C HA 0.574 5.033 4.460 -0.001 0.000 0.409 135 C C 1.656 176.697 174.990 0.086 0.000 1.293 135 C CA 0.502 59.560 59.018 0.066 0.000 2.136 135 C CB -0.894 26.857 27.740 0.019 0.000 2.719 135 C HN 1.005 nan 8.230 nan 0.000 0.644 136 G N 1.576 110.399 108.800 0.039 0.000 2.168 136 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.263 136 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.263 136 G C -0.147 174.786 174.900 0.055 0.000 0.977 136 G CA 0.616 45.733 45.100 0.028 0.000 0.659 136 G HN 0.874 nan 8.290 nan 0.000 0.533 137 K N -0.112 120.334 120.400 0.077 0.000 2.203 137 K HA 0.684 5.003 4.320 -0.001 0.000 0.251 137 K C 0.061 176.699 176.600 0.064 0.000 0.944 137 K CA -0.970 55.360 56.287 0.071 0.000 0.829 137 K CB 1.882 34.427 32.500 0.076 0.000 1.125 137 K HN 0.193 nan 8.250 nan 0.000 0.430 138 I N 4.728 125.328 120.570 0.051 0.000 2.337 138 I HA 0.134 4.303 4.170 -0.001 0.000 0.285 138 I C -1.302 174.850 176.117 0.058 0.000 1.041 138 I CA -2.076 59.253 61.300 0.049 0.000 1.199 138 I CB 1.357 39.375 38.000 0.031 0.000 1.370 138 I HN 0.267 nan 8.210 nan 0.000 0.470 139 P HA -0.237 nan 4.420 nan 0.000 0.216 139 P C 1.639 178.979 177.300 0.066 0.000 1.157 139 P CA 1.770 64.933 63.100 0.104 0.000 0.880 139 P CB -0.011 31.826 31.700 0.228 0.000 0.791 140 I N -4.662 115.942 120.570 0.056 0.000 2.756 140 I HA -0.110 4.059 4.170 -0.001 0.000 0.262 140 I C 2.044 178.176 176.117 0.025 0.000 1.225 140 I CA 1.290 62.612 61.300 0.037 0.000 1.472 140 I CB -0.785 37.232 38.000 0.029 0.000 1.094 140 I HN -0.141 nan 8.210 nan 0.000 0.454 141 L N 0.120 121.357 121.223 0.024 0.000 2.286 141 L HA 0.198 4.537 4.340 -0.001 0.000 0.203 141 L C 1.468 178.346 176.870 0.014 0.000 1.068 141 L CA 0.143 54.993 54.840 0.017 0.000 0.811 141 L CB -0.284 41.785 42.059 0.016 0.000 0.989 141 L HN 0.189 nan 8.230 nan 0.000 0.467 142 E N 0.000 120.210 120.200 0.017 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 142 E CA 0.000 56.406 56.400 0.010 0.000 0.976 142 E CB 0.000 29.706 29.700 0.009 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440