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 2qzj_1_E DATA FIRST_RESID 4 DATA SEQUENCE QTKILIIDGD KDNCQKLKGF LEEKGISIDL AYNCEEAIGK IFSNKYDLIF DATA SEQUENCE LEIILSDGDG WTLCKKIRNV TTCPIVYXTY INEDQSILNA LNSGGDDYLI DATA SEQUENCE KPLNLEILYA KVKAILRRXN S 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.012 176.000 0.020 0.000 1.003 4 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 4 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 5 T N 3.267 117.844 114.554 0.038 0.000 2.752 5 T HA 0.250 4.600 4.350 0.000 0.000 0.295 5 T C -0.424 174.321 174.700 0.074 0.000 0.923 5 T CA 0.024 62.159 62.100 0.059 0.000 1.112 5 T CB 0.425 69.343 68.868 0.082 0.000 0.884 5 T HN 0.315 nan 8.240 nan 0.000 0.525 6 K N 4.195 124.645 120.400 0.084 0.000 2.235 6 K HA 0.584 4.904 4.320 0.000 0.000 0.266 6 K C -1.016 175.738 176.600 0.256 0.000 0.980 6 K CA -0.626 55.739 56.287 0.130 0.000 0.849 6 K CB 0.703 33.223 32.500 0.033 0.000 1.098 6 K HN 0.561 nan 8.250 nan 0.000 0.445 7 I N 4.863 125.597 120.570 0.274 0.000 2.545 7 I HA 0.269 4.439 4.170 0.000 0.000 0.292 7 I C -1.035 175.136 176.117 0.090 0.000 1.040 7 I CA -1.290 60.145 61.300 0.226 0.000 1.068 7 I CB 1.890 40.016 38.000 0.209 0.000 1.251 7 I HN 0.479 nan 8.210 nan 0.000 0.424 8 L N 7.649 128.731 121.223 -0.236 0.000 2.309 8 L HA 0.606 4.946 4.340 0.000 0.000 0.282 8 L C -0.930 175.828 176.870 -0.187 0.000 1.036 8 L CA 0.041 54.580 54.840 -0.502 0.000 0.806 8 L CB 1.130 42.427 42.059 -1.270 0.000 1.220 8 L HN 0.390 nan 8.230 nan 0.000 0.429 9 I N 6.622 127.104 120.570 -0.146 0.000 2.382 9 I HA 0.342 4.512 4.170 0.000 0.000 0.285 9 I C -0.668 175.370 176.117 -0.133 0.000 1.007 9 I CA -0.330 60.926 61.300 -0.074 0.000 1.142 9 I CB 1.356 39.304 38.000 -0.086 0.000 1.289 9 I HN 0.500 nan 8.210 nan 0.000 0.453 10 I N 5.762 126.268 120.570 -0.106 0.000 2.307 10 I HA 0.341 4.511 4.170 0.000 0.000 0.287 10 I C -0.721 175.358 176.117 -0.063 0.000 1.054 10 I CA 0.093 61.328 61.300 -0.108 0.000 1.218 10 I CB 0.490 38.423 38.000 -0.112 0.000 1.398 10 I HN 0.490 nan 8.210 nan 0.000 0.475 11 D N 3.753 124.133 120.400 -0.034 0.000 2.937 11 D HA 0.232 4.872 4.640 0.000 0.000 0.215 11 D C 0.674 177.052 176.300 0.131 0.000 1.274 11 D CA -0.419 53.594 54.000 0.021 0.000 0.869 11 D CB 2.187 42.985 40.800 -0.005 0.000 1.675 11 D HN 0.471 nan 8.370 nan 0.000 0.538 12 G N 1.921 110.788 108.800 0.111 0.000 2.679 12 G HA2 -0.090 3.870 3.960 0.000 0.000 0.212 12 G HA3 -0.090 3.870 3.960 0.000 0.000 0.212 12 G C 0.571 175.524 174.900 0.089 0.000 1.137 12 G CA 0.072 45.250 45.100 0.131 0.000 0.787 12 G HN 0.404 nan 8.290 nan 0.000 0.534 13 D N 0.596 121.047 120.400 0.084 0.000 2.422 13 D HA 0.164 4.804 4.640 0.000 0.000 0.227 13 D C 1.371 177.721 176.300 0.083 0.000 1.190 13 D CA -0.210 53.825 54.000 0.058 0.000 0.905 13 D CB 0.515 41.346 40.800 0.052 0.000 1.034 13 D HN 0.160 nan 8.370 nan 0.000 0.507 14 K N 2.041 122.480 120.400 0.066 0.000 2.147 14 K HA -0.131 4.189 4.320 0.000 0.000 0.205 14 K C 1.010 177.652 176.600 0.069 0.000 1.049 14 K CA 0.707 57.062 56.287 0.114 0.000 0.936 14 K CB 0.348 32.843 32.500 -0.009 0.000 0.722 14 K HN 0.372 nan 8.250 nan 0.000 0.446 15 D N 1.031 121.450 120.400 0.031 0.000 2.117 15 D HA -0.148 4.492 4.640 0.000 0.000 0.197 15 D C 1.733 178.040 176.300 0.012 0.000 0.987 15 D CA 1.124 55.136 54.000 0.019 0.000 0.829 15 D CB -0.236 40.572 40.800 0.013 0.000 0.961 15 D HN 0.163 nan 8.370 nan 0.000 0.460 16 N N 0.157 118.864 118.700 0.010 0.000 2.106 16 N HA -0.118 4.622 4.740 0.000 0.000 0.188 16 N C 1.817 177.305 175.510 -0.036 0.000 1.029 16 N CA 1.163 54.198 53.050 -0.024 0.000 0.848 16 N CB -0.318 38.150 38.487 -0.032 0.000 1.007 16 N HN 0.068 nan 8.380 nan 0.000 0.423 17 C N -0.004 119.298 119.300 0.003 0.000 2.413 17 C HA -0.079 4.381 4.460 0.000 0.000 0.277 17 C C 2.680 177.667 174.990 -0.006 0.000 1.228 17 C CA 0.700 59.715 59.018 -0.004 0.000 1.731 17 C CB -1.249 26.532 27.740 0.068 0.000 2.042 17 C HN 0.531 nan 8.230 nan 0.000 0.468 18 Q N 1.027 120.841 119.800 0.024 0.000 2.020 18 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 18 Q C 2.277 178.280 176.000 0.004 0.000 0.982 18 Q CA 1.637 57.452 55.803 0.019 0.000 0.838 18 Q CB -0.450 28.305 28.738 0.029 0.000 0.899 18 Q HN 0.598 nan 8.270 nan 0.000 0.423 19 K N -0.277 120.119 120.400 -0.006 0.000 2.044 19 K HA -0.181 4.139 4.320 0.000 0.000 0.210 19 K C 2.078 178.672 176.600 -0.011 0.000 1.049 19 K CA 1.300 57.580 56.287 -0.011 0.000 0.927 19 K CB -0.323 32.155 32.500 -0.035 0.000 0.713 19 K HN 0.248 nan 8.250 nan 0.000 0.443 20 L N 0.993 122.183 121.223 -0.055 0.000 1.988 20 L HA -0.223 4.117 4.340 0.000 0.000 0.207 20 L C 2.737 179.600 176.870 -0.011 0.000 1.071 20 L CA 1.497 56.287 54.840 -0.083 0.000 0.744 20 L CB -0.427 41.520 42.059 -0.188 0.000 0.893 20 L HN 0.260 nan 8.230 nan 0.000 0.433 21 K N -0.252 120.134 120.400 -0.023 0.000 2.015 21 K HA -0.241 4.079 4.320 0.000 0.000 0.216 21 K C 1.863 178.468 176.600 0.008 0.000 1.052 21 K CA 1.973 58.255 56.287 -0.008 0.000 0.937 21 K CB -0.549 31.946 32.500 -0.009 0.000 0.719 21 K HN 0.452 nan 8.250 nan 0.000 0.446 22 G N 0.644 109.454 108.800 0.017 0.000 2.446 22 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 22 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 22 G C 1.395 176.297 174.900 0.003 0.000 1.168 22 G CA 0.908 46.013 45.100 0.009 0.000 0.771 22 G HN 0.437 nan 8.290 nan 0.000 0.551 23 F N 1.260 121.152 119.950 -0.097 0.000 2.046 23 F HA -0.023 4.504 4.527 0.000 0.000 0.297 23 F C 2.508 178.205 175.800 -0.170 0.000 1.123 23 F CA 1.505 59.427 58.000 -0.130 0.000 1.199 23 F CB -0.252 38.668 39.000 -0.133 0.000 0.972 23 F HN 0.036 nan 8.300 nan 0.000 0.474 24 L N -0.167 121.051 121.223 -0.009 0.000 2.201 24 L HA -0.162 4.178 4.340 0.000 0.000 0.212 24 L C 2.345 179.126 176.870 -0.148 0.000 1.105 24 L CA 1.455 56.232 54.840 -0.105 0.000 0.775 24 L CB -0.802 41.308 42.059 0.085 0.000 0.913 24 L HN 0.276 nan 8.230 nan 0.000 0.440 25 E N 0.829 120.967 120.200 -0.105 0.000 2.106 25 E HA -0.256 4.094 4.350 0.000 0.000 0.192 25 E C 1.910 178.431 176.600 -0.131 0.000 0.984 25 E CA 1.258 57.610 56.400 -0.082 0.000 0.806 25 E CB 0.209 29.880 29.700 -0.047 0.000 0.750 25 E HN 0.533 nan 8.360 nan 0.000 0.458 26 E N 0.306 120.383 120.200 -0.205 0.000 2.418 26 E HA -0.118 4.232 4.350 0.000 0.000 0.197 26 E C 1.073 177.503 176.600 -0.282 0.000 1.026 26 E CA 0.832 57.098 56.400 -0.223 0.000 0.862 26 E CB 0.175 29.726 29.700 -0.247 0.000 0.799 26 E HN -0.057 nan 8.360 nan 0.000 0.518 27 K N 0.180 120.363 120.400 -0.362 0.000 2.437 27 K HA 0.213 4.533 4.320 0.000 0.000 0.198 27 K C 0.931 177.457 176.600 -0.124 0.000 1.024 27 K CA 0.500 56.577 56.287 -0.349 0.000 1.148 27 K CB 0.523 32.627 32.500 -0.661 0.000 0.860 27 K HN 0.353 nan 8.250 nan 0.000 0.515 28 G N 1.643 110.385 108.800 -0.097 0.000 2.159 28 G HA2 -0.260 3.700 3.960 0.000 0.000 0.256 28 G HA3 -0.260 3.700 3.960 0.000 0.000 0.256 28 G C 0.189 175.087 174.900 -0.003 0.000 0.977 28 G CA -0.089 44.990 45.100 -0.035 0.000 0.652 28 G HN 0.312 nan 8.290 nan 0.000 0.531 29 I N 1.491 122.062 120.570 0.002 0.000 2.396 29 I HA 0.415 4.585 4.170 0.000 0.000 0.292 29 I C 0.990 177.128 176.117 0.036 0.000 0.999 29 I CA -0.372 60.954 61.300 0.043 0.000 1.310 29 I CB 1.696 39.748 38.000 0.088 0.000 1.404 29 I HN 0.161 nan 8.210 nan 0.000 0.496 30 S N 7.047 122.777 115.700 0.049 0.000 2.528 30 S HA 0.508 4.979 4.470 0.000 0.000 0.277 30 S C -0.511 174.138 174.600 0.082 0.000 1.297 30 S CA -0.373 57.856 58.200 0.050 0.000 1.052 30 S CB 0.198 63.423 63.200 0.042 0.000 0.917 30 S HN 0.416 nan 8.310 nan 0.000 0.492 31 I N 3.964 124.574 120.570 0.068 0.000 2.466 31 I HA 0.372 4.542 4.170 0.000 0.000 0.289 31 I C -0.938 175.218 176.117 0.065 0.000 1.026 31 I CA -0.798 60.546 61.300 0.074 0.000 1.078 31 I CB 2.095 40.117 38.000 0.037 0.000 1.249 31 I HN 0.546 nan 8.210 nan 0.000 0.429 32 D N 6.555 127.010 120.400 0.091 0.000 2.269 32 D HA 0.692 5.332 4.640 0.000 0.000 0.244 32 D C -0.628 175.634 176.300 -0.064 0.000 0.992 32 D CA -0.202 53.833 54.000 0.059 0.000 0.894 32 D CB 2.550 43.475 40.800 0.208 0.000 1.248 32 D HN 0.235 nan 8.370 nan 0.000 0.468 33 L N 0.691 121.838 121.223 -0.128 0.000 2.354 33 L HA 0.822 5.162 4.340 0.000 0.000 0.269 33 L C -0.417 176.236 176.870 -0.362 0.000 1.005 33 L CA -0.893 53.787 54.840 -0.267 0.000 0.819 33 L CB 1.997 43.854 42.059 -0.338 0.000 1.311 33 L HN 0.387 nan 8.230 nan 0.000 0.423 34 A N 1.039 123.611 122.820 -0.413 0.000 2.475 34 A HA 0.636 4.956 4.320 0.000 0.000 0.301 34 A C -1.037 176.317 177.584 -0.383 0.000 1.059 34 A CA -0.340 51.493 52.037 -0.341 0.000 0.710 34 A CB 0.936 19.830 19.000 -0.177 0.000 1.288 34 A HN 0.751 nan 8.150 nan 0.000 0.408 35 Y N 0.785 121.071 120.300 -0.023 0.000 2.442 35 Y HA 0.169 4.719 4.550 0.000 0.000 0.250 35 Y C 0.758 176.644 175.900 -0.023 0.000 1.113 35 Y CA 0.419 58.505 58.100 -0.023 0.000 1.273 35 Y CB 0.596 39.046 38.460 -0.016 0.000 1.138 35 Y HN 0.907 nan 8.280 nan 0.000 0.522 36 N N -3.457 115.302 118.700 0.097 0.000 3.179 36 N HA 0.122 4.863 4.740 0.000 0.000 0.250 36 N C -0.210 175.309 175.510 0.014 0.000 1.507 36 N CA -0.535 52.546 53.050 0.051 0.000 0.883 36 N CB 0.272 38.793 38.487 0.058 0.000 1.435 36 N HN -0.137 nan 8.380 nan 0.000 0.532 37 C N -0.497 118.807 119.300 0.007 0.000 2.413 37 C HA -0.104 4.356 4.460 0.000 0.000 0.277 37 C C 2.366 177.353 174.990 -0.006 0.000 1.228 37 C CA 1.365 60.382 59.018 -0.002 0.000 1.731 37 C CB -1.289 26.454 27.740 0.005 0.000 2.042 37 C HN 0.875 nan 8.230 nan 0.000 0.468 38 E N 1.018 121.218 120.200 -0.001 0.000 2.035 38 E HA -0.295 4.055 4.350 0.000 0.000 0.204 38 E C 2.033 178.626 176.600 -0.012 0.000 1.025 38 E CA 1.841 58.234 56.400 -0.011 0.000 0.835 38 E CB -0.286 29.413 29.700 -0.002 0.000 0.764 38 E HN 0.654 nan 8.360 nan 0.000 0.457 39 E N -0.230 119.972 120.200 0.004 0.000 2.130 39 E HA -0.239 4.111 4.350 0.000 0.000 0.196 39 E C 1.926 178.517 176.600 -0.015 0.000 0.998 39 E CA 0.961 57.361 56.400 0.001 0.000 0.806 39 E CB -0.143 29.564 29.700 0.013 0.000 0.738 39 E HN 0.373 nan 8.360 nan 0.000 0.459 40 A N 1.283 124.089 122.820 -0.024 0.000 1.841 40 A HA -0.160 4.160 4.320 0.000 0.000 0.214 40 A C 2.169 179.762 177.584 0.015 0.000 1.195 40 A CA 1.053 53.072 52.037 -0.031 0.000 0.611 40 A CB -0.667 18.305 19.000 -0.048 0.000 0.835 40 A HN 0.148 nan 8.150 nan 0.000 0.443 41 I N 0.021 120.596 120.570 0.008 0.000 2.300 41 I HA -0.297 3.873 4.170 0.000 0.000 0.252 41 I C 2.507 178.628 176.117 0.008 0.000 1.119 41 I CA 1.229 62.538 61.300 0.014 0.000 1.384 41 I CB -0.584 37.383 38.000 -0.055 0.000 1.062 41 I HN 0.450 nan 8.210 nan 0.000 0.426 42 G N 0.414 109.211 108.800 -0.006 0.000 2.396 42 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 42 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 42 G C 1.755 176.724 174.900 0.116 0.000 1.166 42 G CA 0.177 45.285 45.100 0.012 0.000 0.793 42 G HN 0.146 nan 8.290 nan 0.000 0.533 43 K N 0.402 120.873 120.400 0.118 0.000 2.057 43 K HA 0.033 4.353 4.320 0.000 0.000 0.206 43 K C 2.426 179.224 176.600 0.330 0.000 1.050 43 K CA 0.439 56.844 56.287 0.197 0.000 0.935 43 K CB -0.363 32.218 32.500 0.135 0.000 0.715 43 K HN 0.238 nan 8.250 nan 0.000 0.439 44 I N 0.265 121.015 120.570 0.300 0.000 2.286 44 I HA -0.218 3.952 4.170 0.000 0.000 0.248 44 I C 2.145 178.431 176.117 0.282 0.000 1.115 44 I CA 1.189 62.685 61.300 0.327 0.000 1.392 44 I CB -0.999 37.157 38.000 0.260 0.000 1.065 44 I HN -0.050 nan 8.210 nan 0.000 0.418 45 F N 1.224 121.213 119.950 0.064 0.000 2.259 45 F HA -0.087 4.440 4.527 0.000 0.000 0.298 45 F C 2.661 178.470 175.800 0.015 0.000 1.088 45 F CA 0.967 58.987 58.000 0.032 0.000 1.358 45 F CB -0.395 38.620 39.000 0.025 0.000 1.040 45 F HN -0.007 nan 8.300 nan 0.000 0.505 46 S N -0.688 115.128 115.700 0.192 0.000 2.355 46 S HA 0.031 4.501 4.470 0.000 0.000 0.216 46 S C 0.802 175.394 174.600 -0.013 0.000 1.037 46 S CA 0.289 58.539 58.200 0.084 0.000 0.955 46 S CB -0.243 63.008 63.200 0.085 0.000 0.877 46 S HN 0.217 nan 8.310 nan 0.000 0.488 47 N N 1.211 119.873 118.700 -0.062 0.000 2.491 47 N HA 0.358 5.098 4.740 0.000 0.000 0.279 47 N C -0.792 174.493 175.510 -0.375 0.000 1.236 47 N CA -0.318 52.565 53.050 -0.279 0.000 0.982 47 N CB 0.728 38.913 38.487 -0.503 0.000 1.194 47 N HN 0.108 nan 8.380 nan 0.000 0.582 48 K N 0.700 120.794 120.400 -0.510 0.000 2.324 48 K HA 0.411 4.731 4.320 0.000 0.000 0.253 48 K C -1.330 174.950 176.600 -0.533 0.000 0.932 48 K CA -0.456 55.619 56.287 -0.353 0.000 0.799 48 K CB 1.540 33.928 32.500 -0.186 0.000 1.154 48 K HN 0.480 nan 8.250 nan 0.000 0.425 49 Y N 0.204 120.492 120.300 -0.019 0.000 2.549 49 Y HA 0.177 4.727 4.550 0.000 0.000 0.339 49 Y C 1.014 176.901 175.900 -0.022 0.000 1.053 49 Y CA -0.664 57.427 58.100 -0.015 0.000 1.105 49 Y CB 1.558 40.009 38.460 -0.015 0.000 1.258 49 Y HN 0.592 nan 8.280 nan 0.000 0.478 50 D N 0.688 121.180 120.400 0.153 0.000 2.301 50 D HA 0.086 4.726 4.640 0.000 0.000 0.206 50 D C -0.537 175.787 176.300 0.041 0.000 0.979 50 D CA 1.005 55.047 54.000 0.070 0.000 0.874 50 D CB 0.828 41.662 40.800 0.056 0.000 0.968 50 D HN 0.252 nan 8.370 nan 0.000 0.510 51 L N 0.260 121.512 121.223 0.050 0.000 2.556 51 L HA 0.425 4.765 4.340 0.000 0.000 0.257 51 L C -2.070 174.737 176.870 -0.104 0.000 0.955 51 L CA -0.574 54.226 54.840 -0.066 0.000 0.850 51 L CB 2.377 44.381 42.059 -0.092 0.000 1.398 51 L HN -0.249 nan 8.230 nan 0.000 0.412 52 I N 3.734 124.164 120.570 -0.233 0.000 2.498 52 I HA 0.410 4.580 4.170 0.000 0.000 0.290 52 I C -1.225 174.677 176.117 -0.358 0.000 1.032 52 I CA -0.347 60.804 61.300 -0.248 0.000 1.073 52 I CB 1.887 39.750 38.000 -0.228 0.000 1.251 52 I HN 0.446 nan 8.210 nan 0.000 0.426 53 F N 6.349 126.187 119.950 -0.186 0.000 2.408 53 F HA 0.513 5.040 4.527 0.000 0.000 0.344 53 F C -0.272 175.390 175.800 -0.230 0.000 1.112 53 F CA -0.563 57.327 58.000 -0.184 0.000 1.096 53 F CB 1.536 40.456 39.000 -0.134 0.000 1.129 53 F HN 0.214 nan 8.300 nan 0.000 0.486 54 L N 4.064 125.197 121.223 -0.150 0.000 2.381 54 L HA 0.477 4.817 4.340 0.000 0.000 0.274 54 L C -0.554 176.230 176.870 -0.143 0.000 0.988 54 L CA -0.351 54.350 54.840 -0.231 0.000 0.824 54 L CB 1.321 43.086 42.059 -0.489 0.000 1.263 54 L HN 0.423 nan 8.230 nan 0.000 0.410 55 E N 3.435 123.580 120.200 -0.092 0.000 2.319 55 E HA 0.221 4.571 4.350 0.000 0.000 0.268 55 E C 0.648 177.190 176.600 -0.097 0.000 1.050 55 E CA -0.346 56.008 56.400 -0.077 0.000 0.878 55 E CB 1.516 31.178 29.700 -0.063 0.000 1.066 55 E HN 0.596 nan 8.360 nan 0.000 0.406 56 I N 2.122 122.589 120.570 -0.171 0.000 2.333 56 I HA -0.049 4.121 4.170 0.000 0.000 0.246 56 I C 1.259 177.181 176.117 -0.325 0.000 1.106 56 I CA 0.751 61.806 61.300 -0.409 0.000 1.411 56 I CB -0.156 37.472 38.000 -0.620 0.000 1.082 56 I HN 0.418 nan 8.210 nan 0.000 0.420 57 I N 3.265 123.732 120.570 -0.172 0.000 2.363 57 I HA 0.117 4.287 4.170 0.000 0.000 0.292 57 I C -0.413 175.679 176.117 -0.043 0.000 1.075 57 I CA 0.288 61.541 61.300 -0.078 0.000 1.333 57 I CB 0.164 38.156 38.000 -0.012 0.000 1.415 57 I HN -0.005 nan 8.210 nan 0.000 0.502 58 L N 4.844 126.049 121.223 -0.031 0.000 2.371 58 L HA 0.325 4.665 4.340 0.000 0.000 0.262 58 L C 1.209 178.085 176.870 0.010 0.000 1.006 58 L CA -0.458 54.378 54.840 -0.007 0.000 0.818 58 L CB 2.306 44.356 42.059 -0.014 0.000 1.354 58 L HN 0.618 nan 8.230 nan 0.000 0.415 59 S N -0.624 115.086 115.700 0.017 0.000 2.368 59 S HA -0.142 4.328 4.470 0.000 0.000 0.224 59 S C 0.726 175.339 174.600 0.021 0.000 1.029 59 S CA 1.334 59.545 58.200 0.018 0.000 0.988 59 S CB -0.388 62.821 63.200 0.016 0.000 0.838 59 S HN 0.820 nan 8.310 nan 0.000 0.462 60 D N 0.641 121.053 120.400 0.021 0.000 2.587 60 D HA 0.563 5.203 4.640 0.000 0.000 0.233 60 D C 0.664 176.981 176.300 0.027 0.000 1.213 60 D CA 0.108 54.121 54.000 0.022 0.000 0.827 60 D CB 0.070 40.881 40.800 0.018 0.000 1.006 60 D HN 0.636 nan 8.370 nan 0.000 0.490 61 G N 0.178 108.997 108.800 0.032 0.000 2.362 61 G HA2 0.340 4.301 3.960 0.000 0.000 0.288 61 G HA3 0.340 4.301 3.960 0.000 0.000 0.288 61 G C -2.074 172.849 174.900 0.039 0.000 1.305 61 G CA -0.502 44.625 45.100 0.046 0.000 0.910 61 G HN 0.348 nan 8.290 nan 0.000 0.518 62 D N -1.473 118.964 120.400 0.062 0.000 2.419 62 D HA 0.588 5.228 4.640 0.000 0.000 0.234 62 D C 1.277 177.559 176.300 -0.030 0.000 1.014 62 D CA 0.161 54.162 54.000 0.002 0.000 0.919 62 D CB 1.412 42.292 40.800 0.135 0.000 1.366 62 D HN 0.889 nan 8.370 nan 0.000 0.490 63 G N -0.294 108.385 108.800 -0.203 0.000 2.432 63 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 63 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 63 G C 0.575 175.523 174.900 0.081 0.000 1.135 63 G CA 0.118 45.161 45.100 -0.094 0.000 0.767 63 G HN 0.584 nan 8.290 nan 0.000 0.550 64 W N 1.208 122.635 121.300 0.212 0.000 2.358 64 W HA -0.061 4.599 4.660 0.000 0.000 0.303 64 W C 2.562 179.160 176.519 0.131 0.000 1.208 64 W CA 1.555 59.004 57.345 0.173 0.000 1.274 64 W CB -1.364 28.150 29.460 0.090 0.000 1.138 64 W HN 0.165 nan 8.180 nan 0.000 0.515 65 T N 1.334 116.084 114.554 0.327 0.000 2.732 65 T HA -0.155 4.195 4.350 0.000 0.000 0.261 65 T C 1.920 176.702 174.700 0.136 0.000 1.040 65 T CA 1.187 63.409 62.100 0.203 0.000 1.145 65 T CB -0.787 68.182 68.868 0.169 0.000 0.866 65 T HN -0.075 nan 8.240 nan 0.000 0.427 66 L N 1.145 122.429 121.223 0.100 0.000 2.127 66 L HA -0.073 4.267 4.340 0.000 0.000 0.211 66 L C 2.623 179.521 176.870 0.047 0.000 1.089 66 L CA 1.333 56.205 54.840 0.053 0.000 0.757 66 L CB -1.016 41.050 42.059 0.011 0.000 0.899 66 L HN 0.412 nan 8.230 nan 0.000 0.434 67 C N -0.183 119.162 119.300 0.075 0.000 2.413 67 C HA -0.209 4.251 4.460 0.000 0.000 0.276 67 C C 2.826 177.862 174.990 0.077 0.000 1.236 67 C CA 1.354 60.408 59.018 0.060 0.000 1.735 67 C CB -0.807 27.039 27.740 0.177 0.000 2.031 67 C HN 0.587 nan 8.230 nan 0.000 0.474 68 K N 0.353 120.820 120.400 0.111 0.000 2.044 68 K HA -0.197 4.123 4.320 0.000 0.000 0.210 68 K C 2.183 178.824 176.600 0.069 0.000 1.049 68 K CA 1.846 58.188 56.287 0.092 0.000 0.927 68 K CB -0.205 32.354 32.500 0.098 0.000 0.713 68 K HN 0.577 nan 8.250 nan 0.000 0.443 69 K N 0.722 121.163 120.400 0.068 0.000 2.002 69 K HA -0.093 4.227 4.320 0.000 0.000 0.209 69 K C 2.199 178.837 176.600 0.063 0.000 1.048 69 K CA 1.374 57.701 56.287 0.066 0.000 0.930 69 K CB -0.233 32.307 32.500 0.067 0.000 0.714 69 K HN 0.083 nan 8.250 nan 0.000 0.438 70 I N 0.979 121.578 120.570 0.048 0.000 2.151 70 I HA -0.315 3.855 4.170 0.000 0.000 0.243 70 I C 2.585 178.719 176.117 0.028 0.000 1.080 70 I CA 1.178 62.500 61.300 0.037 0.000 1.339 70 I CB -0.218 37.779 38.000 -0.005 0.000 1.039 70 I HN 0.118 nan 8.210 nan 0.000 0.409 71 R N 1.703 122.217 120.500 0.022 0.000 2.159 71 R HA -0.198 4.142 4.340 0.000 0.000 0.237 71 R C 1.859 178.174 176.300 0.025 0.000 1.131 71 R CA 1.625 57.737 56.100 0.020 0.000 0.982 71 R CB -0.857 29.461 30.300 0.031 0.000 0.868 71 R HN 0.427 nan 8.270 nan 0.000 0.453 72 N N -0.336 118.385 118.700 0.036 0.000 2.494 72 N HA -0.068 4.672 4.740 0.000 0.000 0.182 72 N C 0.430 175.956 175.510 0.027 0.000 1.076 72 N CA 0.961 54.032 53.050 0.034 0.000 0.908 72 N CB 0.392 38.906 38.487 0.046 0.000 0.967 72 N HN 0.203 nan 8.380 nan 0.000 0.449 73 V N -0.695 119.235 119.914 0.027 0.000 3.604 73 V HA 0.159 4.279 4.120 0.000 0.000 0.277 73 V C 0.360 176.444 176.094 -0.016 0.000 1.399 73 V CA 0.373 62.675 62.300 0.004 0.000 1.034 73 V CB 0.868 32.713 31.823 0.037 0.000 0.824 73 V HN 0.304 nan 8.190 nan 0.000 0.439 74 T N -0.735 113.819 114.554 0.000 0.000 2.942 74 T HA 0.301 4.651 4.350 0.000 0.000 0.327 74 T C 0.257 174.956 174.700 -0.001 0.000 1.360 74 T CA 0.405 62.503 62.100 -0.003 0.000 1.055 74 T CB 1.871 70.748 68.868 0.014 0.000 1.261 74 T HN 0.171 nan 8.240 nan 0.000 0.485 75 T N 0.401 114.952 114.554 -0.006 0.000 3.243 75 T HA 0.305 4.655 4.350 0.000 0.000 0.264 75 T C 1.067 175.761 174.700 -0.010 0.000 1.000 75 T CA -0.315 61.781 62.100 -0.006 0.000 0.901 75 T CB -1.531 67.333 68.868 -0.006 0.000 1.083 75 T HN 0.846 nan 8.240 nan 0.000 0.559 76 C N 2.221 121.515 119.300 -0.009 0.000 2.539 76 C HA 0.642 5.102 4.460 0.000 0.000 0.392 76 C C -2.076 172.891 174.990 -0.039 0.000 1.269 76 C CA -2.413 56.597 59.018 -0.014 0.000 2.250 76 C CB 0.710 28.456 27.740 0.010 0.000 2.584 76 C HN 0.342 nan 8.230 nan 0.000 0.589 77 P HA 0.195 nan 4.420 nan 0.000 0.264 77 P C -0.783 176.426 177.300 -0.151 0.000 1.193 77 P CA 0.746 63.794 63.100 -0.087 0.000 0.763 77 P CB 0.284 31.932 31.700 -0.087 0.000 0.810 78 I N 3.174 123.646 120.570 -0.164 0.000 2.404 78 I HA 0.347 4.517 4.170 0.000 0.000 0.293 78 I C -0.079 175.864 176.117 -0.289 0.000 0.992 78 I CA -1.098 60.044 61.300 -0.263 0.000 1.149 78 I CB 2.203 40.045 38.000 -0.263 0.000 1.315 78 I HN 0.031 nan 8.210 nan 0.000 0.446 79 V N 6.458 126.118 119.914 -0.424 0.000 2.483 79 V HA 0.362 4.482 4.120 0.000 0.000 0.297 79 V C -0.500 175.460 176.094 -0.222 0.000 1.027 79 V CA -0.663 61.451 62.300 -0.310 0.000 0.855 79 V CB 1.357 32.880 31.823 -0.499 0.000 0.995 79 V HN 0.444 nan 8.190 nan 0.000 0.424 83 Y N 1.352 121.648 120.300 -0.007 0.000 2.490 83 Y HA 0.463 5.013 4.550 0.000 0.000 0.285 83 Y C 1.402 177.349 175.900 0.078 0.000 1.117 83 Y CA -0.050 58.068 58.100 0.031 0.000 1.262 83 Y CB 0.249 38.721 38.460 0.021 0.000 1.043 83 Y HN 0.455 nan 8.280 nan 0.000 0.553 84 I N 1.981 122.693 120.570 0.237 0.000 2.769 84 I HA -0.211 3.959 4.170 0.000 0.000 0.285 84 I C 0.805 177.100 176.117 0.298 0.000 1.173 84 I CA 1.142 62.592 61.300 0.250 0.000 1.389 84 I CB -0.032 38.135 38.000 0.278 0.000 1.404 84 I HN 0.348 nan 8.210 nan 0.000 0.544 85 N N 5.008 123.832 118.700 0.207 0.000 2.275 85 N HA 0.045 4.785 4.740 0.000 0.000 0.236 85 N C -0.162 175.390 175.510 0.069 0.000 1.154 85 N CA -0.271 52.873 53.050 0.157 0.000 0.866 85 N CB 0.465 39.028 38.487 0.127 0.000 1.093 85 N HN 0.512 nan 8.380 nan 0.000 0.515 86 E N 0.614 120.853 120.200 0.065 0.000 2.349 86 E HA 0.030 4.380 4.350 0.000 0.000 0.265 86 E C 0.292 176.850 176.600 -0.070 0.000 1.064 86 E CA -0.197 56.209 56.400 0.009 0.000 0.886 86 E CB 1.085 30.803 29.700 0.030 0.000 1.036 86 E HN 0.185 nan 8.360 nan 0.000 0.413 87 D N 1.031 121.384 120.400 -0.078 0.000 2.149 87 D HA -0.125 4.515 4.640 0.000 0.000 0.201 87 D C 1.518 177.739 176.300 -0.131 0.000 0.972 87 D CA 0.915 54.845 54.000 -0.118 0.000 0.835 87 D CB 0.296 41.047 40.800 -0.082 0.000 0.966 87 D HN 0.256 nan 8.370 nan 0.000 0.476 88 Q N 0.408 120.146 119.800 -0.104 0.000 2.170 88 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 88 Q C 2.140 178.048 176.000 -0.154 0.000 0.976 88 Q CA 0.606 56.332 55.803 -0.128 0.000 0.858 88 Q CB -0.658 28.001 28.738 -0.131 0.000 0.907 88 Q HN 0.161 nan 8.270 nan 0.000 0.433 89 S N 0.034 115.681 115.700 -0.089 0.000 2.345 89 S HA -0.057 4.413 4.470 0.000 0.000 0.220 89 S C 1.981 176.551 174.600 -0.050 0.000 1.031 89 S CA 0.628 58.885 58.200 0.095 0.000 0.996 89 S CB -0.146 63.250 63.200 0.328 0.000 0.882 89 S HN 0.318 nan 8.310 nan 0.000 0.445 90 I N 1.390 121.676 120.570 -0.473 0.000 2.127 90 I HA -0.212 3.958 4.170 0.000 0.000 0.241 90 I C 2.469 178.413 176.117 -0.288 0.000 1.075 90 I CA 1.322 62.152 61.300 -0.782 0.000 1.334 90 I CB -0.456 37.105 38.000 -0.731 0.000 1.040 90 I HN 0.326 nan 8.210 nan 0.000 0.405 91 L N 0.621 121.728 121.223 -0.193 0.000 2.021 91 L HA -0.305 4.035 4.340 0.000 0.000 0.215 91 L C 2.430 179.263 176.870 -0.061 0.000 1.074 91 L CA 1.709 56.486 54.840 -0.106 0.000 0.760 91 L CB -0.503 41.496 42.059 -0.100 0.000 0.889 91 L HN 0.389 nan 8.230 nan 0.000 0.433 92 N N -0.369 118.285 118.700 -0.076 0.000 2.188 92 N HA -0.121 4.619 4.740 0.000 0.000 0.184 92 N C 1.772 177.359 175.510 0.129 0.000 1.018 92 N CA 1.354 54.375 53.050 -0.047 0.000 0.858 92 N CB -0.241 38.084 38.487 -0.271 0.000 0.989 92 N HN 0.374 nan 8.380 nan 0.000 0.426 93 A N 1.475 124.406 122.820 0.186 0.000 1.883 93 A HA -0.093 4.227 4.320 0.000 0.000 0.217 93 A C 2.368 180.079 177.584 0.212 0.000 1.186 93 A CA 1.051 53.142 52.037 0.089 0.000 0.624 93 A CB -0.773 17.928 19.000 -0.500 0.000 0.822 93 A HN 0.222 nan 8.150 nan 0.000 0.444 94 L N -0.957 120.344 121.223 0.130 0.000 2.141 94 L HA -0.156 4.184 4.340 0.000 0.000 0.209 94 L C 2.183 179.127 176.870 0.123 0.000 1.094 94 L CA 1.356 56.284 54.840 0.148 0.000 0.763 94 L CB -0.552 41.554 42.059 0.078 0.000 0.908 94 L HN 0.368 nan 8.230 nan 0.000 0.437 95 N N -0.616 118.140 118.700 0.093 0.000 2.331 95 N HA -0.110 4.630 4.740 0.000 0.000 0.180 95 N C 1.637 177.208 175.510 0.102 0.000 1.019 95 N CA 0.829 53.923 53.050 0.073 0.000 0.881 95 N CB 0.027 38.537 38.487 0.038 0.000 0.972 95 N HN 0.058 nan 8.380 nan 0.000 0.435 96 S N -1.064 114.732 115.700 0.160 0.000 2.660 96 S HA 0.205 4.675 4.470 0.000 0.000 0.223 96 S C 1.369 176.067 174.600 0.164 0.000 0.963 96 S CA 0.625 58.934 58.200 0.182 0.000 0.932 96 S CB -0.022 63.346 63.200 0.280 0.000 0.775 96 S HN 0.610 nan 8.310 nan 0.000 0.531 97 G N 0.691 109.578 108.800 0.146 0.000 2.231 97 G HA2 -0.138 3.823 3.960 0.000 0.000 0.206 97 G HA3 -0.138 3.823 3.960 0.000 0.000 0.206 97 G C 0.388 175.357 174.900 0.114 0.000 0.996 97 G CA -0.398 44.766 45.100 0.106 0.000 0.645 97 G HN 0.780 nan 8.290 nan 0.000 0.498 98 G N -0.441 108.490 108.800 0.218 0.000 2.699 98 G HA2 0.412 4.372 3.960 0.000 0.000 0.246 98 G HA3 0.412 4.372 3.960 0.000 0.000 0.246 98 G C 0.410 175.401 174.900 0.152 0.000 1.219 98 G CA 0.703 45.944 45.100 0.236 0.000 0.866 98 G HN 0.148 nan 8.290 nan 0.000 0.572 99 D N -1.551 118.912 120.400 0.106 0.000 2.469 99 D HA 0.124 4.764 4.640 0.000 0.000 0.240 99 D C -0.082 176.272 176.300 0.090 0.000 1.087 99 D CA 0.403 54.442 54.000 0.065 0.000 0.876 99 D CB 1.024 41.825 40.800 0.001 0.000 1.160 99 D HN 0.331 nan 8.370 nan 0.000 0.497 100 D N -1.029 119.454 120.400 0.138 0.000 2.622 100 D HA 0.178 4.818 4.640 0.000 0.000 0.255 100 D C -1.817 174.666 176.300 0.304 0.000 1.246 100 D CA -0.543 53.556 54.000 0.164 0.000 0.795 100 D CB 2.206 43.058 40.800 0.087 0.000 1.369 100 D HN -0.151 nan 8.370 nan 0.000 0.425 101 Y N 1.872 122.243 120.300 0.118 0.000 2.322 101 Y HA 0.477 5.027 4.550 0.000 0.000 0.324 101 Y C -1.264 174.684 175.900 0.081 0.000 1.027 101 Y CA -0.651 57.524 58.100 0.124 0.000 1.179 101 Y CB 0.905 39.382 38.460 0.029 0.000 1.136 101 Y HN 0.225 nan 8.280 nan 0.000 0.449 102 L N 6.681 127.952 121.223 0.081 0.000 2.317 102 L HA 0.516 4.856 4.340 0.000 0.000 0.281 102 L C -0.718 176.134 176.870 -0.029 0.000 1.024 102 L CA -1.097 53.782 54.840 0.065 0.000 0.810 102 L CB 1.467 43.559 42.059 0.054 0.000 1.240 102 L HN 0.504 nan 8.230 nan 0.000 0.427 103 I N 2.618 123.203 120.570 0.025 0.000 2.342 103 I HA 0.267 4.437 4.170 0.000 0.000 0.291 103 I C 0.414 176.449 176.117 -0.137 0.000 1.010 103 I CA -0.457 60.831 61.300 -0.020 0.000 1.308 103 I CB 1.043 39.086 38.000 0.072 0.000 1.400 103 I HN 0.595 nan 8.210 nan 0.000 0.488 104 K N 6.581 126.774 120.400 -0.345 0.000 2.168 104 K HA 0.334 4.654 4.320 0.000 0.000 0.258 104 K C -2.268 174.155 176.600 -0.296 0.000 1.010 104 K CA -1.311 54.651 56.287 -0.542 0.000 0.929 104 K CB 0.162 31.892 32.500 -1.283 0.000 0.998 104 K HN 0.308 nan 8.250 nan 0.000 0.479 105 P HA 0.048 nan 4.420 nan 0.000 0.271 105 P C -0.720 176.499 177.300 -0.136 0.000 1.218 105 P CA -0.059 62.969 63.100 -0.121 0.000 0.780 105 P CB 0.465 32.174 31.700 0.014 0.000 0.901 106 L N 2.676 123.800 121.223 -0.165 0.000 2.349 106 L HA 0.219 4.559 4.340 0.000 0.000 0.275 106 L C 0.994 177.777 176.870 -0.145 0.000 1.115 106 L CA -0.076 54.670 54.840 -0.157 0.000 0.820 106 L CB 0.188 42.126 42.059 -0.202 0.000 1.135 106 L HN 0.447 nan 8.230 nan 0.000 0.445 107 N N 3.088 121.716 118.700 -0.118 0.000 2.500 107 N HA 0.203 4.944 4.740 0.000 0.000 0.236 107 N C 1.065 176.469 175.510 -0.178 0.000 1.022 107 N CA -0.487 52.494 53.050 -0.115 0.000 0.935 107 N CB 0.721 39.174 38.487 -0.057 0.000 1.147 107 N HN 0.653 nan 8.380 nan 0.000 0.512 108 L N 2.034 123.064 121.223 -0.322 0.000 2.043 108 L HA -0.204 4.136 4.340 0.000 0.000 0.212 108 L C 2.066 178.681 176.870 -0.426 0.000 1.075 108 L CA 1.090 55.551 54.840 -0.632 0.000 0.752 108 L CB -0.278 41.072 42.059 -1.183 0.000 0.891 108 L HN 0.640 nan 8.230 nan 0.000 0.432 109 E N 0.151 120.258 120.200 -0.155 0.000 2.072 109 E HA -0.149 4.201 4.350 0.000 0.000 0.191 109 E C 2.275 178.946 176.600 0.117 0.000 0.985 109 E CA 1.102 57.565 56.400 0.104 0.000 0.801 109 E CB -0.142 29.622 29.700 0.107 0.000 0.750 109 E HN 0.531 nan 8.360 nan 0.000 0.452 110 I N 0.870 121.463 120.570 0.039 0.000 2.226 110 I HA -0.256 3.914 4.170 0.000 0.000 0.245 110 I C 2.641 178.804 176.117 0.077 0.000 1.100 110 I CA 0.661 61.991 61.300 0.049 0.000 1.374 110 I CB -0.249 37.764 38.000 0.022 0.000 1.057 110 I HN 0.086 nan 8.210 nan 0.000 0.413 111 L N -0.090 121.167 121.223 0.056 0.000 2.012 111 L HA -0.305 4.035 4.340 0.000 0.000 0.210 111 L C 2.713 179.732 176.870 0.248 0.000 1.073 111 L CA 1.774 56.686 54.840 0.120 0.000 0.748 111 L CB -0.519 41.542 42.059 0.003 0.000 0.891 111 L HN 0.189 nan 8.230 nan 0.000 0.431 112 Y N 0.393 120.779 120.300 0.143 0.000 2.242 112 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 112 Y C 2.340 178.329 175.900 0.149 0.000 1.137 112 Y CA 0.959 59.198 58.100 0.231 0.000 1.181 112 Y CB -0.651 38.046 38.460 0.395 0.000 0.989 112 Y HN 0.307 nan 8.280 nan 0.000 0.527 113 A N 0.409 123.281 122.820 0.086 0.000 1.858 113 A HA -0.203 4.117 4.320 0.000 0.000 0.216 113 A C 2.300 179.861 177.584 -0.039 0.000 1.190 113 A CA 1.945 53.966 52.037 -0.027 0.000 0.617 113 A CB -0.570 18.449 19.000 0.032 0.000 0.827 113 A HN 0.413 nan 8.150 nan 0.000 0.443 114 K N -0.398 120.018 120.400 0.026 0.000 2.209 114 K HA -0.042 4.278 4.320 0.000 0.000 0.204 114 K C 1.878 178.486 176.600 0.013 0.000 1.048 114 K CA 1.204 57.507 56.287 0.026 0.000 0.940 114 K CB -0.266 32.270 32.500 0.060 0.000 0.729 114 K HN 0.367 nan 8.250 nan 0.000 0.451 115 V N 1.274 121.210 119.914 0.037 0.000 2.323 115 V HA -0.214 3.906 4.120 0.000 0.000 0.244 115 V C 2.003 178.055 176.094 -0.070 0.000 1.041 115 V CA 1.629 63.953 62.300 0.040 0.000 1.025 115 V CB -0.284 31.655 31.823 0.193 0.000 0.656 115 V HN 0.237 nan 8.190 nan 0.000 0.451 116 K N 0.291 120.558 120.400 -0.222 0.000 2.103 116 K HA -0.124 4.196 4.320 0.000 0.000 0.207 116 K C 2.232 178.762 176.600 -0.117 0.000 1.048 116 K CA 1.470 57.615 56.287 -0.237 0.000 0.930 116 K CB -0.442 31.834 32.500 -0.373 0.000 0.716 116 K HN 0.487 nan 8.250 nan 0.000 0.444 117 A N 1.191 123.958 122.820 -0.087 0.000 1.855 117 A HA -0.147 4.173 4.320 0.000 0.000 0.215 117 A C 2.114 179.675 177.584 -0.037 0.000 1.191 117 A CA 1.365 53.372 52.037 -0.049 0.000 0.613 117 A CB -0.633 18.348 19.000 -0.032 0.000 0.829 117 A HN 0.191 nan 8.150 nan 0.000 0.442 118 I N -0.213 120.337 120.570 -0.034 0.000 2.264 118 I HA -0.271 3.899 4.170 0.000 0.000 0.248 118 I C 2.334 178.434 176.117 -0.028 0.000 1.111 118 I CA 1.071 62.352 61.300 -0.031 0.000 1.382 118 I CB -0.329 37.647 38.000 -0.041 0.000 1.060 118 I HN 0.308 nan 8.210 nan 0.000 0.418 119 L N -0.166 121.040 121.223 -0.029 0.000 2.068 119 L HA -0.125 4.215 4.340 0.000 0.000 0.204 119 L C 2.737 179.594 176.870 -0.022 0.000 1.076 119 L CA 1.013 55.841 54.840 -0.020 0.000 0.753 119 L CB -0.581 41.469 42.059 -0.015 0.000 0.910 119 L HN 0.101 nan 8.230 nan 0.000 0.439 120 R N 0.036 120.518 120.500 -0.031 0.000 2.119 120 R HA -0.186 4.154 4.340 0.000 0.000 0.246 120 R C 1.617 177.905 176.300 -0.019 0.000 1.146 120 R CA 1.348 57.432 56.100 -0.027 0.000 0.962 120 R CB -0.096 30.184 30.300 -0.033 0.000 0.863 120 R HN 0.213 nan 8.270 nan 0.000 0.442 124 S N 0.000 115.695 115.700 -0.008 0.000 2.498 124 S HA 0.000 4.470 4.470 0.000 0.000 0.327 124 S CA 0.000 58.196 58.200 -0.008 0.000 1.107 124 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517