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_A 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 0.000 176.016 176.000 0.027 0.000 1.003 4 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 4 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 5 T N 3.465 118.042 114.554 0.038 0.000 2.946 5 T HA 0.132 4.483 4.350 0.001 0.000 0.311 5 T C -0.470 174.277 174.700 0.077 0.000 1.063 5 T CA 0.492 62.625 62.100 0.056 0.000 1.139 5 T CB 0.400 69.307 68.868 0.065 0.000 0.994 5 T HN 0.332 nan 8.240 nan 0.000 0.547 6 K N 3.434 123.901 120.400 0.111 0.000 2.463 6 K HA 0.573 4.894 4.320 0.001 0.000 0.255 6 K C -1.118 175.657 176.600 0.291 0.000 0.942 6 K CA -0.541 55.856 56.287 0.184 0.000 0.814 6 K CB 0.922 33.513 32.500 0.151 0.000 1.122 6 K HN 0.516 nan 8.250 nan 0.000 0.425 7 I N 4.430 125.134 120.570 0.222 0.000 2.569 7 I HA 0.344 4.515 4.170 0.001 0.000 0.296 7 I C -1.011 175.029 176.117 -0.128 0.000 1.028 7 I CA -1.337 60.029 61.300 0.110 0.000 1.082 7 I CB 1.883 39.982 38.000 0.165 0.000 1.264 7 I HN 0.451 nan 8.210 nan 0.000 0.429 8 L N 7.254 128.193 121.223 -0.472 0.000 2.329 8 L HA 0.620 4.961 4.340 0.001 0.000 0.279 8 L C -1.049 175.690 176.870 -0.220 0.000 1.014 8 L CA -0.040 54.422 54.840 -0.630 0.000 0.814 8 L CB 1.329 42.628 42.059 -1.266 0.000 1.257 8 L HN 0.383 nan 8.230 nan 0.000 0.424 9 I N 6.412 126.901 120.570 -0.135 0.000 2.382 9 I HA 0.375 4.546 4.170 0.001 0.000 0.286 9 I C -0.685 175.395 176.117 -0.061 0.000 1.002 9 I CA -0.346 60.935 61.300 -0.031 0.000 1.135 9 I CB 1.462 39.443 38.000 -0.031 0.000 1.288 9 I HN 0.497 nan 8.210 nan 0.000 0.448 10 I N 5.735 126.275 120.570 -0.050 0.000 2.337 10 I HA 0.400 4.570 4.170 0.001 0.000 0.285 10 I C -0.778 175.328 176.117 -0.017 0.000 1.041 10 I CA -0.091 61.176 61.300 -0.055 0.000 1.199 10 I CB 0.732 38.672 38.000 -0.099 0.000 1.370 10 I HN 0.495 nan 8.210 nan 0.000 0.470 11 D N 3.493 123.917 120.400 0.040 0.000 2.837 11 D HA 0.298 4.938 4.640 0.001 0.000 0.220 11 D C 0.577 176.937 176.300 0.099 0.000 1.236 11 D CA -0.393 53.633 54.000 0.043 0.000 0.838 11 D CB 2.523 43.337 40.800 0.022 0.000 1.647 11 D HN 0.471 nan 8.370 nan 0.000 0.486 12 G N 1.211 110.031 108.800 0.033 0.000 2.494 12 G HA2 -0.074 3.886 3.960 0.001 0.000 0.216 12 G HA3 -0.074 3.886 3.960 0.001 0.000 0.216 12 G C 0.598 175.441 174.900 -0.096 0.000 1.140 12 G CA 0.095 45.188 45.100 -0.011 0.000 0.801 12 G HN 0.455 nan 8.290 nan 0.000 0.536 13 D N 0.761 121.131 120.400 -0.050 0.000 2.342 13 D HA 0.100 4.740 4.640 0.001 0.000 0.260 13 D C 1.269 177.518 176.300 -0.084 0.000 1.278 13 D CA 0.010 53.973 54.000 -0.063 0.000 0.910 13 D CB 0.672 41.465 40.800 -0.012 0.000 1.079 13 D HN 0.202 nan 8.370 nan 0.000 0.496 14 K N 2.588 122.886 120.400 -0.171 0.000 2.288 14 K HA -0.069 4.252 4.320 0.001 0.000 0.201 14 K C 0.937 177.498 176.600 -0.065 0.000 1.048 14 K CA 0.423 56.607 56.287 -0.171 0.000 0.956 14 K CB 0.458 32.761 32.500 -0.329 0.000 0.746 14 K HN 0.397 nan 8.250 nan 0.000 0.461 15 D N 1.219 121.583 120.400 -0.060 0.000 2.117 15 D HA -0.147 4.494 4.640 0.001 0.000 0.198 15 D C 1.691 177.975 176.300 -0.027 0.000 0.982 15 D CA 1.166 55.145 54.000 -0.036 0.000 0.828 15 D CB -0.239 40.543 40.800 -0.031 0.000 0.967 15 D HN 0.135 nan 8.370 nan 0.000 0.464 16 N N 0.381 119.064 118.700 -0.028 0.000 2.058 16 N HA -0.129 4.611 4.740 0.001 0.000 0.191 16 N C 1.820 177.309 175.510 -0.036 0.000 1.037 16 N CA 1.306 54.333 53.050 -0.039 0.000 0.848 16 N CB -0.333 38.131 38.487 -0.038 0.000 1.021 16 N HN 0.063 nan 8.380 nan 0.000 0.422 17 C N -0.041 119.256 119.300 -0.005 0.000 2.391 17 C HA -0.106 4.354 4.460 0.001 0.000 0.276 17 C C 2.675 177.677 174.990 0.020 0.000 1.217 17 C CA 0.783 59.818 59.018 0.027 0.000 1.766 17 C CB -1.276 26.547 27.740 0.139 0.000 2.046 17 C HN 0.554 nan 8.230 nan 0.000 0.475 18 Q N 1.414 121.226 119.800 0.019 0.000 2.049 18 Q HA -0.136 4.204 4.340 0.001 0.000 0.198 18 Q C 2.287 178.289 176.000 0.005 0.000 0.971 18 Q CA 2.043 57.855 55.803 0.016 0.000 0.833 18 Q CB -0.314 28.431 28.738 0.011 0.000 0.896 18 Q HN 0.823 nan 8.270 nan 0.000 0.434 19 K N -0.410 119.983 120.400 -0.011 0.000 2.026 19 K HA -0.124 4.197 4.320 0.001 0.000 0.208 19 K C 2.090 178.694 176.600 0.007 0.000 1.048 19 K CA 1.419 57.699 56.287 -0.012 0.000 0.929 19 K CB -0.760 31.713 32.500 -0.045 0.000 0.713 19 K HN 0.213 nan 8.250 nan 0.000 0.439 20 L N 1.314 122.519 121.223 -0.030 0.000 2.042 20 L HA -0.206 4.134 4.340 0.001 0.000 0.210 20 L C 2.955 179.824 176.870 -0.002 0.000 1.076 20 L CA 1.792 56.606 54.840 -0.044 0.000 0.749 20 L CB -0.331 41.638 42.059 -0.151 0.000 0.893 20 L HN 0.414 nan 8.230 nan 0.000 0.432 21 K N -0.449 119.945 120.400 -0.010 0.000 1.985 21 K HA -0.171 4.149 4.320 0.001 0.000 0.210 21 K C 1.953 178.556 176.600 0.005 0.000 1.047 21 K CA 1.571 57.855 56.287 -0.005 0.000 0.932 21 K CB -0.469 32.032 32.500 0.003 0.000 0.716 21 K HN 0.364 nan 8.250 nan 0.000 0.439 22 G N 0.825 109.638 108.800 0.022 0.000 2.469 22 G HA2 -0.312 3.649 3.960 0.001 0.000 0.219 22 G HA3 -0.312 3.649 3.960 0.001 0.000 0.219 22 G C 1.360 176.282 174.900 0.036 0.000 1.150 22 G CA 0.989 46.103 45.100 0.024 0.000 0.763 22 G HN 0.437 nan 8.290 nan 0.000 0.561 23 F N 1.202 121.102 119.950 -0.083 0.000 2.102 23 F HA 0.071 4.599 4.527 0.001 0.000 0.298 23 F C 2.384 178.102 175.800 -0.136 0.000 1.105 23 F CA 1.187 59.121 58.000 -0.109 0.000 1.239 23 F CB -0.264 38.666 39.000 -0.115 0.000 0.991 23 F HN 0.057 nan 8.300 nan 0.000 0.474 24 L N -0.270 120.775 121.223 -0.297 0.000 2.313 24 L HA -0.097 4.244 4.340 0.001 0.000 0.214 24 L C 2.288 179.015 176.870 -0.239 0.000 1.119 24 L CA 1.071 55.698 54.840 -0.355 0.000 0.809 24 L CB -0.680 41.322 42.059 -0.096 0.000 0.933 24 L HN 0.171 nan 8.230 nan 0.000 0.449 25 E N 0.056 120.165 120.200 -0.151 0.000 2.150 25 E HA -0.220 4.131 4.350 0.001 0.000 0.193 25 E C 2.056 178.575 176.600 -0.134 0.000 0.985 25 E CA 0.582 56.923 56.400 -0.097 0.000 0.814 25 E CB 0.192 29.861 29.700 -0.051 0.000 0.752 25 E HN 0.259 nan 8.360 nan 0.000 0.466 26 E N 0.333 120.412 120.200 -0.201 0.000 2.418 26 E HA -0.121 4.229 4.350 0.001 0.000 0.197 26 E C 0.814 177.250 176.600 -0.273 0.000 1.026 26 E CA 0.600 56.877 56.400 -0.205 0.000 0.862 26 E CB 0.296 29.881 29.700 -0.193 0.000 0.799 26 E HN 0.031 nan 8.360 nan 0.000 0.518 27 K N -0.736 119.440 120.400 -0.372 0.000 2.387 27 K HA 0.137 4.457 4.320 0.001 0.000 0.198 27 K C 1.048 177.568 176.600 -0.133 0.000 1.022 27 K CA 0.578 56.653 56.287 -0.354 0.000 1.128 27 K CB 0.855 32.958 32.500 -0.663 0.000 0.853 27 K HN 0.205 nan 8.250 nan 0.000 0.523 28 G N 1.496 110.235 108.800 -0.102 0.000 2.176 28 G HA2 -0.229 3.731 3.960 0.001 0.000 0.232 28 G HA3 -0.229 3.731 3.960 0.001 0.000 0.232 28 G C 0.142 175.034 174.900 -0.013 0.000 0.986 28 G CA -0.297 44.779 45.100 -0.040 0.000 0.643 28 G HN 0.268 nan 8.290 nan 0.000 0.522 29 I N 1.803 122.362 120.570 -0.018 0.000 2.395 29 I HA 0.434 4.605 4.170 0.001 0.000 0.289 29 I C 0.859 176.986 176.117 0.015 0.000 1.023 29 I CA -0.365 60.947 61.300 0.019 0.000 1.350 29 I CB 1.708 39.734 38.000 0.044 0.000 1.409 29 I HN 0.126 nan 8.210 nan 0.000 0.507 30 S N 7.007 122.730 115.700 0.038 0.000 2.499 30 S HA 0.456 4.926 4.470 0.001 0.000 0.275 30 S C -0.365 174.275 174.600 0.067 0.000 1.257 30 S CA -0.581 57.645 58.200 0.043 0.000 1.050 30 S CB 0.095 63.324 63.200 0.048 0.000 0.937 30 S HN 0.326 nan 8.310 nan 0.000 0.490 31 I N 4.503 125.101 120.570 0.047 0.000 2.406 31 I HA 0.430 4.600 4.170 0.001 0.000 0.290 31 I C -0.209 175.929 176.117 0.034 0.000 0.999 31 I CA -0.671 60.654 61.300 0.042 0.000 1.124 31 I CB 1.857 39.865 38.000 0.013 0.000 1.289 31 I HN 0.567 nan 8.210 nan 0.000 0.441 32 D N 6.136 126.553 120.400 0.028 0.000 2.228 32 D HA 0.641 5.282 4.640 0.001 0.000 0.247 32 D C -0.192 176.059 176.300 -0.082 0.000 0.995 32 D CA -0.268 53.735 54.000 0.005 0.000 0.903 32 D CB 2.558 43.418 40.800 0.100 0.000 1.205 32 D HN 0.253 nan 8.370 nan 0.000 0.459 33 L N 0.289 121.446 121.223 -0.110 0.000 2.271 33 L HA 0.879 5.219 4.340 0.001 0.000 0.265 33 L C -0.417 176.291 176.870 -0.269 0.000 1.013 33 L CA -1.021 53.716 54.840 -0.172 0.000 0.820 33 L CB 1.752 43.708 42.059 -0.173 0.000 1.352 33 L HN 0.446 nan 8.230 nan 0.000 0.443 34 A N -0.331 122.295 122.820 -0.323 0.000 2.547 34 A HA 0.387 4.708 4.320 0.001 0.000 0.300 34 A C -1.125 176.365 177.584 -0.157 0.000 1.061 34 A CA -0.511 51.339 52.037 -0.313 0.000 0.808 34 A CB 0.291 19.186 19.000 -0.175 0.000 1.304 34 A HN 0.716 nan 8.150 nan 0.000 0.393 35 Y N 2.129 122.405 120.300 -0.041 0.000 2.457 35 Y HA 0.178 4.728 4.550 0.001 0.000 0.263 35 Y C 1.153 177.028 175.900 -0.042 0.000 1.164 35 Y CA 0.472 58.549 58.100 -0.039 0.000 1.274 35 Y CB 0.384 38.827 38.460 -0.028 0.000 1.097 35 Y HN 0.841 nan 8.280 nan 0.000 0.523 36 N N -2.851 115.891 118.700 0.071 0.000 3.185 36 N HA 0.059 4.799 4.740 0.001 0.000 0.238 36 N C -0.304 175.190 175.510 -0.026 0.000 1.451 36 N CA -0.557 52.505 53.050 0.021 0.000 0.888 36 N CB 0.778 39.285 38.487 0.033 0.000 1.413 36 N HN -0.114 nan 8.380 nan 0.000 0.511 37 C N 0.424 119.703 119.300 -0.035 0.000 2.359 37 C HA -0.175 4.286 4.460 0.001 0.000 0.277 37 C C 2.539 177.487 174.990 -0.070 0.000 1.192 37 C CA 1.411 60.396 59.018 -0.056 0.000 1.759 37 C CB -1.507 26.208 27.740 -0.041 0.000 2.038 37 C HN 0.889 nan 8.230 nan 0.000 0.448 38 E N 0.660 120.831 120.200 -0.048 0.000 2.065 38 E HA -0.287 4.064 4.350 0.001 0.000 0.201 38 E C 2.096 178.655 176.600 -0.068 0.000 1.016 38 E CA 1.763 58.133 56.400 -0.050 0.000 0.818 38 E CB -0.276 29.413 29.700 -0.019 0.000 0.749 38 E HN 0.660 nan 8.360 nan 0.000 0.453 39 E N -0.508 119.657 120.200 -0.058 0.000 2.153 39 E HA -0.200 4.150 4.350 0.001 0.000 0.194 39 E C 1.914 178.453 176.600 -0.101 0.000 0.988 39 E CA 0.752 57.106 56.400 -0.076 0.000 0.811 39 E CB -0.077 29.567 29.700 -0.093 0.000 0.746 39 E HN 0.329 nan 8.360 nan 0.000 0.466 40 A N 1.161 123.915 122.820 -0.109 0.000 1.873 40 A HA -0.155 4.165 4.320 0.001 0.000 0.215 40 A C 2.135 179.622 177.584 -0.162 0.000 1.186 40 A CA 1.009 52.971 52.037 -0.125 0.000 0.616 40 A CB -0.571 18.357 19.000 -0.121 0.000 0.823 40 A HN 0.151 nan 8.150 nan 0.000 0.442 41 I N 0.038 120.470 120.570 -0.230 0.000 2.335 41 I HA -0.213 3.957 4.170 0.001 0.000 0.251 41 I C 2.602 178.403 176.117 -0.527 0.000 1.129 41 I CA 1.023 62.046 61.300 -0.461 0.000 1.402 41 I CB -0.708 36.985 38.000 -0.512 0.000 1.069 41 I HN 0.381 nan 8.210 nan 0.000 0.424 42 G N 1.147 109.806 108.800 -0.235 0.000 2.433 42 G HA2 -0.198 3.763 3.960 0.001 0.000 0.216 42 G HA3 -0.198 3.763 3.960 0.001 0.000 0.216 42 G C 1.737 176.635 174.900 -0.004 0.000 1.186 42 G CA 0.429 45.487 45.100 -0.071 0.000 0.779 42 G HN 0.162 nan 8.290 nan 0.000 0.543 43 K N 0.243 120.641 120.400 -0.003 0.000 2.103 43 K HA -0.022 4.298 4.320 0.001 0.000 0.207 43 K C 2.416 179.122 176.600 0.176 0.000 1.048 43 K CA 0.613 56.962 56.287 0.103 0.000 0.930 43 K CB -0.371 32.193 32.500 0.108 0.000 0.716 43 K HN 0.279 nan 8.250 nan 0.000 0.444 44 I N 0.041 120.661 120.570 0.082 0.000 2.315 44 I HA -0.194 3.977 4.170 0.001 0.000 0.248 44 I C 2.264 178.472 176.117 0.151 0.000 1.117 44 I CA 1.226 62.584 61.300 0.096 0.000 1.404 44 I CB -0.981 36.983 38.000 -0.059 0.000 1.071 44 I HN 0.055 nan 8.210 nan 0.000 0.419 45 F N 0.867 120.836 119.950 0.032 0.000 2.325 45 F HA -0.128 4.399 4.527 0.001 0.000 0.299 45 F C 2.406 178.199 175.800 -0.012 0.000 1.090 45 F CA 0.514 58.518 58.000 0.007 0.000 1.392 45 F CB 0.065 39.069 39.000 0.008 0.000 1.053 45 F HN 0.043 nan 8.300 nan 0.000 0.521 46 S N -1.103 114.703 115.700 0.177 0.000 2.503 46 S HA 0.094 4.564 4.470 0.001 0.000 0.217 46 S C 0.215 174.801 174.600 -0.024 0.000 0.999 46 S CA -0.030 58.212 58.200 0.070 0.000 0.914 46 S CB 0.018 63.257 63.200 0.065 0.000 0.782 46 S HN 0.224 nan 8.310 nan 0.000 0.520 47 N N 0.806 119.446 118.700 -0.100 0.000 2.647 47 N HA 0.368 5.108 4.740 0.001 0.000 0.266 47 N C -1.468 173.769 175.510 -0.455 0.000 1.373 47 N CA -0.606 52.250 53.050 -0.324 0.000 0.807 47 N CB 1.445 39.609 38.487 -0.538 0.000 1.513 47 N HN -0.026 nan 8.380 nan 0.000 0.505 48 K N 0.899 121.003 120.400 -0.493 0.000 2.244 48 K HA 0.459 4.780 4.320 0.001 0.000 0.260 48 K C -1.188 175.119 176.600 -0.489 0.000 0.951 48 K CA -0.371 55.706 56.287 -0.350 0.000 0.826 48 K CB 1.321 33.725 32.500 -0.160 0.000 1.108 48 K HN 0.441 nan 8.250 nan 0.000 0.433 49 Y N 0.396 120.696 120.300 -0.001 0.000 2.549 49 Y HA 0.171 4.721 4.550 0.001 0.000 0.339 49 Y C 0.965 176.859 175.900 -0.009 0.000 1.053 49 Y CA -0.675 57.423 58.100 -0.004 0.000 1.105 49 Y CB 1.666 40.119 38.460 -0.011 0.000 1.258 49 Y HN 0.621 nan 8.280 nan 0.000 0.478 50 D N 0.612 121.118 120.400 0.176 0.000 2.301 50 D HA 0.075 4.715 4.640 0.001 0.000 0.206 50 D C -0.566 175.763 176.300 0.048 0.000 0.979 50 D CA 1.063 55.113 54.000 0.083 0.000 0.874 50 D CB 0.863 41.703 40.800 0.068 0.000 0.968 50 D HN 0.160 nan 8.370 nan 0.000 0.510 51 L N 0.433 121.687 121.223 0.051 0.000 2.556 51 L HA 0.429 4.769 4.340 0.001 0.000 0.257 51 L C -1.975 174.821 176.870 -0.123 0.000 0.955 51 L CA -0.617 54.180 54.840 -0.072 0.000 0.850 51 L CB 2.406 44.398 42.059 -0.110 0.000 1.398 51 L HN -0.239 nan 8.230 nan 0.000 0.412 52 I N 3.743 124.170 120.570 -0.239 0.000 2.466 52 I HA 0.409 4.580 4.170 0.001 0.000 0.289 52 I C -1.185 174.717 176.117 -0.358 0.000 1.026 52 I CA -0.290 60.860 61.300 -0.250 0.000 1.078 52 I CB 1.732 39.609 38.000 -0.204 0.000 1.249 52 I HN 0.395 nan 8.210 nan 0.000 0.429 53 F N 6.748 126.599 119.950 -0.164 0.000 2.408 53 F HA 0.563 5.091 4.527 0.001 0.000 0.344 53 F C -0.273 175.405 175.800 -0.204 0.000 1.112 53 F CA -0.603 57.306 58.000 -0.152 0.000 1.096 53 F CB 1.548 40.487 39.000 -0.101 0.000 1.129 53 F HN 0.222 nan 8.300 nan 0.000 0.486 54 L N 3.682 124.829 121.223 -0.126 0.000 2.438 54 L HA 0.516 4.857 4.340 0.001 0.000 0.270 54 L C -0.645 176.111 176.870 -0.191 0.000 0.972 54 L CA -0.541 54.158 54.840 -0.234 0.000 0.831 54 L CB 1.552 43.328 42.059 -0.471 0.000 1.273 54 L HN 0.575 nan 8.230 nan 0.000 0.405 55 E N 3.484 123.615 120.200 -0.114 0.000 2.349 55 E HA 0.298 4.649 4.350 0.001 0.000 0.262 55 E C 0.401 176.942 176.600 -0.099 0.000 1.088 55 E CA 0.168 56.519 56.400 -0.082 0.000 0.899 55 E CB 0.959 30.625 29.700 -0.056 0.000 1.044 55 E HN 0.683 nan 8.360 nan 0.000 0.420 56 I N 1.566 122.068 120.570 -0.114 0.000 2.400 56 I HA 0.028 4.198 4.170 0.001 0.000 0.248 56 I C 0.559 176.493 176.117 -0.306 0.000 1.109 56 I CA 0.453 61.595 61.300 -0.264 0.000 1.425 56 I CB 0.108 37.901 38.000 -0.345 0.000 1.094 56 I HN 0.470 nan 8.210 nan 0.000 0.425 57 I N 2.133 122.593 120.570 -0.183 0.000 2.336 57 I HA 0.295 4.466 4.170 0.001 0.000 0.292 57 I C -0.786 175.280 176.117 -0.084 0.000 0.991 57 I CA -0.291 60.926 61.300 -0.138 0.000 1.227 57 I CB 1.260 39.208 38.000 -0.088 0.000 1.366 57 I HN -0.008 nan 8.210 nan 0.000 0.466 58 L N 4.416 125.595 121.223 -0.073 0.000 2.371 58 L HA 0.342 4.683 4.340 0.001 0.000 0.262 58 L C 1.219 178.072 176.870 -0.027 0.000 1.006 58 L CA -0.509 54.305 54.840 -0.043 0.000 0.818 58 L CB 2.185 44.217 42.059 -0.044 0.000 1.354 58 L HN 0.664 nan 8.230 nan 0.000 0.415 59 S N -0.775 114.918 115.700 -0.013 0.000 2.440 59 S HA -0.152 4.318 4.470 0.001 0.000 0.238 59 S C 0.715 175.314 174.600 -0.003 0.000 1.010 59 S CA 1.422 59.618 58.200 -0.007 0.000 0.972 59 S CB -0.328 62.872 63.200 -0.001 0.000 0.774 59 S HN 0.841 nan 8.310 nan 0.000 0.501 60 D N -0.713 119.685 120.400 -0.003 0.000 2.650 60 D HA 0.467 5.107 4.640 0.001 0.000 0.265 60 D C 0.583 176.883 176.300 -0.000 0.000 1.339 60 D CA 0.168 54.169 54.000 0.001 0.000 0.816 60 D CB 0.253 41.055 40.800 0.003 0.000 1.091 60 D HN 0.549 nan 8.370 nan 0.000 0.483 61 G N 0.538 109.333 108.800 -0.007 0.000 2.341 61 G HA2 0.259 4.220 3.960 0.001 0.000 0.293 61 G HA3 0.259 4.220 3.960 0.001 0.000 0.293 61 G C -2.042 172.839 174.900 -0.031 0.000 1.298 61 G CA -0.493 44.606 45.100 -0.003 0.000 0.868 61 G HN 0.191 nan 8.290 nan 0.000 0.540 62 D N -0.774 119.608 120.400 -0.030 0.000 2.392 62 D HA 0.521 5.162 4.640 0.001 0.000 0.246 62 D C 1.229 177.454 176.300 -0.124 0.000 1.013 62 D CA -0.009 53.913 54.000 -0.130 0.000 0.993 62 D CB 1.622 42.330 40.800 -0.153 0.000 1.219 62 D HN 0.865 nan 8.370 nan 0.000 0.538 63 G N -0.489 108.159 108.800 -0.254 0.000 2.484 63 G HA2 -0.162 3.799 3.960 0.001 0.000 0.218 63 G HA3 -0.162 3.799 3.960 0.001 0.000 0.218 63 G C 0.789 175.754 174.900 0.108 0.000 1.130 63 G CA 0.001 45.032 45.100 -0.114 0.000 0.784 63 G HN 0.533 nan 8.290 nan 0.000 0.543 64 W N 1.354 122.789 121.300 0.226 0.000 2.379 64 W HA 0.006 4.667 4.660 0.001 0.000 0.307 64 W C 2.501 179.095 176.519 0.125 0.000 1.200 64 W CA 1.432 58.898 57.345 0.202 0.000 1.297 64 W CB -1.403 28.130 29.460 0.120 0.000 1.140 64 W HN 0.127 nan 8.180 nan 0.000 0.507 65 T N 1.569 116.313 114.554 0.318 0.000 2.737 65 T HA -0.168 4.182 4.350 0.001 0.000 0.265 65 T C 1.932 176.701 174.700 0.115 0.000 1.038 65 T CA 1.222 63.435 62.100 0.188 0.000 1.144 65 T CB -0.757 68.198 68.868 0.145 0.000 0.866 65 T HN -0.097 nan 8.240 nan 0.000 0.434 66 L N 1.012 122.277 121.223 0.070 0.000 2.127 66 L HA -0.040 4.301 4.340 0.001 0.000 0.211 66 L C 2.623 179.498 176.870 0.010 0.000 1.089 66 L CA 1.212 56.058 54.840 0.010 0.000 0.757 66 L CB -1.022 41.013 42.059 -0.040 0.000 0.899 66 L HN 0.418 nan 8.230 nan 0.000 0.434 67 C N -0.137 119.195 119.300 0.053 0.000 2.455 67 C HA -0.206 4.254 4.460 0.001 0.000 0.281 67 C C 2.821 177.855 174.990 0.072 0.000 1.237 67 C CA 1.310 60.358 59.018 0.051 0.000 1.726 67 C CB -0.793 27.059 27.740 0.186 0.000 2.068 67 C HN 0.577 nan 8.230 nan 0.000 0.466 68 K N 0.368 120.835 120.400 0.112 0.000 2.059 68 K HA -0.260 4.061 4.320 0.001 0.000 0.212 68 K C 2.302 178.941 176.600 0.064 0.000 1.050 68 K CA 2.017 58.358 56.287 0.091 0.000 0.927 68 K CB -0.355 32.204 32.500 0.099 0.000 0.714 68 K HN 0.554 nan 8.250 nan 0.000 0.447 69 K N 1.072 121.504 120.400 0.053 0.000 2.057 69 K HA -0.105 4.216 4.320 0.001 0.000 0.207 69 K C 2.087 178.705 176.600 0.029 0.000 1.049 69 K CA 1.163 57.474 56.287 0.040 0.000 0.931 69 K CB -0.056 32.456 32.500 0.019 0.000 0.714 69 K HN 0.090 nan 8.250 nan 0.000 0.440 70 I N 0.900 121.474 120.570 0.007 0.000 2.286 70 I HA -0.271 3.900 4.170 0.001 0.000 0.248 70 I C 2.214 178.350 176.117 0.033 0.000 1.115 70 I CA 0.900 62.200 61.300 -0.000 0.000 1.392 70 I CB -0.183 37.800 38.000 -0.028 0.000 1.065 70 I HN 0.098 nan 8.210 nan 0.000 0.418 71 R N 0.801 121.324 120.500 0.038 0.000 2.241 71 R HA -0.107 4.234 4.340 0.001 0.000 0.224 71 R C 1.574 177.906 176.300 0.054 0.000 1.101 71 R CA 0.844 56.971 56.100 0.045 0.000 0.995 71 R CB -0.952 29.377 30.300 0.049 0.000 0.870 71 R HN 0.404 nan 8.270 nan 0.000 0.463 72 N N -0.267 118.472 118.700 0.064 0.000 2.512 72 N HA -0.066 4.675 4.740 0.001 0.000 0.183 72 N C 1.353 176.918 175.510 0.092 0.000 1.073 72 N CA 0.572 53.667 53.050 0.075 0.000 0.911 72 N CB 0.330 38.872 38.487 0.090 0.000 0.964 72 N HN 0.009 nan 8.380 nan 0.000 0.447 73 V N -2.394 117.580 119.914 0.101 0.000 3.219 73 V HA 0.205 4.326 4.120 0.001 0.000 0.240 73 V C 0.653 176.796 176.094 0.082 0.000 1.222 73 V CA 0.496 62.868 62.300 0.120 0.000 1.181 73 V CB 0.908 32.851 31.823 0.201 0.000 0.941 73 V HN 0.186 nan 8.190 nan 0.000 0.471 74 T N -0.218 114.375 114.554 0.066 0.000 2.923 74 T HA 0.360 4.710 4.350 0.001 0.000 0.311 74 T C 0.404 175.127 174.700 0.038 0.000 1.183 74 T CA 0.444 62.574 62.100 0.051 0.000 1.020 74 T CB 1.961 70.865 68.868 0.060 0.000 1.165 74 T HN 0.300 nan 8.240 nan 0.000 0.482 75 T N 0.475 115.047 114.554 0.030 0.000 3.145 75 T HA 0.206 4.557 4.350 0.001 0.000 0.255 75 T C 1.278 175.989 174.700 0.017 0.000 1.039 75 T CA -0.190 61.924 62.100 0.024 0.000 0.928 75 T CB -1.370 67.511 68.868 0.021 0.000 1.029 75 T HN 0.824 nan 8.240 nan 0.000 0.554 76 C N 3.203 122.516 119.300 0.021 0.000 2.597 76 C HA 0.258 4.718 4.460 0.001 0.000 0.412 76 C C -2.177 172.806 174.990 -0.011 0.000 1.348 76 C CA -1.584 57.444 59.018 0.017 0.000 1.769 76 C CB -0.448 27.321 27.740 0.049 0.000 2.641 76 C HN 0.327 nan 8.230 nan 0.000 0.612 77 P HA 0.236 nan 4.420 nan 0.000 0.264 77 P C -0.551 176.679 177.300 -0.116 0.000 1.183 77 P CA 0.821 63.885 63.100 -0.060 0.000 0.763 77 P CB 0.145 31.804 31.700 -0.070 0.000 0.807 78 I N 3.005 123.507 120.570 -0.115 0.000 2.436 78 I HA 0.302 4.473 4.170 0.001 0.000 0.289 78 I C -0.637 175.369 176.117 -0.186 0.000 1.010 78 I CA -0.930 60.257 61.300 -0.189 0.000 1.098 78 I CB 2.140 40.040 38.000 -0.167 0.000 1.266 78 I HN -0.045 nan 8.210 nan 0.000 0.434 79 V N 6.723 126.443 119.914 -0.323 0.000 2.407 79 V HA 0.348 4.469 4.120 0.001 0.000 0.291 79 V C -0.433 175.577 176.094 -0.139 0.000 1.018 79 V CA -0.696 61.474 62.300 -0.216 0.000 0.842 79 V CB 1.074 32.640 31.823 -0.429 0.000 0.996 79 V HN 0.439 nan 8.190 nan 0.000 0.426 83 Y N 2.015 122.320 120.300 0.009 0.000 2.519 83 Y HA 0.418 4.969 4.550 0.001 0.000 0.287 83 Y C 1.362 177.306 175.900 0.073 0.000 1.128 83 Y CA 0.257 58.378 58.100 0.035 0.000 1.282 83 Y CB 0.236 38.706 38.460 0.017 0.000 1.027 83 Y HN 0.479 nan 8.280 nan 0.000 0.551 84 I N 1.840 122.548 120.570 0.231 0.000 2.494 84 I HA -0.104 4.067 4.170 0.001 0.000 0.289 84 I C 0.219 176.500 176.117 0.272 0.000 1.106 84 I CA 0.773 62.209 61.300 0.226 0.000 1.369 84 I CB -0.065 38.071 38.000 0.225 0.000 1.410 84 I HN 0.232 nan 8.210 nan 0.000 0.523 85 N N 7.252 126.066 118.700 0.190 0.000 2.898 85 N HA 0.183 4.923 4.740 0.001 0.000 0.245 85 N C -1.030 174.520 175.510 0.067 0.000 1.185 85 N CA -0.399 52.736 53.050 0.142 0.000 0.879 85 N CB 0.515 39.073 38.487 0.117 0.000 1.157 85 N HN 0.508 nan 8.380 nan 0.000 0.503 86 E N 1.351 121.572 120.200 0.036 0.000 2.314 86 E HA 0.126 4.476 4.350 0.001 0.000 0.272 86 E C -0.163 176.395 176.600 -0.069 0.000 0.884 86 E CA -0.614 55.787 56.400 0.002 0.000 0.753 86 E CB 1.682 31.406 29.700 0.041 0.000 1.213 86 E HN 0.307 nan 8.360 nan 0.000 0.432 87 D N 0.900 121.256 120.400 -0.073 0.000 2.133 87 D HA -0.182 4.459 4.640 0.001 0.000 0.195 87 D C 1.468 177.697 176.300 -0.118 0.000 0.997 87 D CA 1.457 55.394 54.000 -0.105 0.000 0.840 87 D CB 0.336 41.091 40.800 -0.075 0.000 0.947 87 D HN 0.297 nan 8.370 nan 0.000 0.452 88 Q N 0.142 119.890 119.800 -0.086 0.000 2.119 88 Q HA -0.061 4.280 4.340 0.001 0.000 0.201 88 Q C 2.217 178.140 176.000 -0.128 0.000 0.972 88 Q CA 0.650 56.389 55.803 -0.107 0.000 0.847 88 Q CB -0.714 27.971 28.738 -0.087 0.000 0.903 88 Q HN 0.199 nan 8.270 nan 0.000 0.433 89 S N 0.162 115.839 115.700 -0.039 0.000 2.368 89 S HA -0.055 4.416 4.470 0.001 0.000 0.224 89 S C 1.964 176.572 174.600 0.014 0.000 1.029 89 S CA 0.603 58.873 58.200 0.118 0.000 0.988 89 S CB -0.082 63.315 63.200 0.329 0.000 0.838 89 S HN 0.322 nan 8.310 nan 0.000 0.462 90 I N 1.199 121.597 120.570 -0.286 0.000 2.202 90 I HA -0.132 4.039 4.170 0.001 0.000 0.242 90 I C 2.211 178.175 176.117 -0.255 0.000 1.091 90 I CA 0.971 61.941 61.300 -0.550 0.000 1.368 90 I CB -0.421 37.148 38.000 -0.717 0.000 1.058 90 I HN 0.280 nan 8.210 nan 0.000 0.410 91 L N 0.505 121.611 121.223 -0.196 0.000 2.079 91 L HA -0.256 4.085 4.340 0.001 0.000 0.210 91 L C 2.333 179.120 176.870 -0.138 0.000 1.081 91 L CA 1.673 56.429 54.840 -0.140 0.000 0.752 91 L CB -0.807 41.176 42.059 -0.126 0.000 0.896 91 L HN 0.419 nan 8.230 nan 0.000 0.433 92 N N -0.223 118.358 118.700 -0.197 0.000 2.135 92 N HA -0.158 4.582 4.740 0.001 0.000 0.186 92 N C 1.977 177.408 175.510 -0.131 0.000 1.027 92 N CA 0.981 53.862 53.050 -0.281 0.000 0.849 92 N CB 0.058 38.151 38.487 -0.657 0.000 1.002 92 N HN 0.287 nan 8.380 nan 0.000 0.425 93 A N 1.550 124.343 122.820 -0.045 0.000 1.883 93 A HA -0.130 4.191 4.320 0.001 0.000 0.217 93 A C 2.188 179.805 177.584 0.056 0.000 1.186 93 A CA 1.079 53.043 52.037 -0.121 0.000 0.624 93 A CB -0.840 17.758 19.000 -0.669 0.000 0.822 93 A HN 0.316 nan 8.150 nan 0.000 0.444 94 L N -0.974 120.266 121.223 0.028 0.000 2.093 94 L HA -0.179 4.162 4.340 0.001 0.000 0.208 94 L C 2.110 179.023 176.870 0.072 0.000 1.085 94 L CA 1.568 56.456 54.840 0.078 0.000 0.755 94 L CB -0.580 41.493 42.059 0.024 0.000 0.904 94 L HN 0.393 nan 8.230 nan 0.000 0.435 95 N N -0.867 117.851 118.700 0.030 0.000 2.409 95 N HA -0.082 4.658 4.740 0.001 0.000 0.179 95 N C 1.592 177.135 175.510 0.054 0.000 1.032 95 N CA 0.552 53.616 53.050 0.023 0.000 0.898 95 N CB 0.125 38.600 38.487 -0.020 0.000 0.971 95 N HN 0.049 nan 8.380 nan 0.000 0.441 96 S N -0.907 114.854 115.700 0.102 0.000 2.607 96 S HA 0.204 4.674 4.470 0.001 0.000 0.224 96 S C 1.282 175.972 174.600 0.151 0.000 0.969 96 S CA 0.615 58.900 58.200 0.143 0.000 0.927 96 S CB 0.052 63.397 63.200 0.241 0.000 0.772 96 S HN 0.590 nan 8.310 nan 0.000 0.533 97 G N 0.626 109.508 108.800 0.136 0.000 2.175 97 G HA2 -0.096 3.864 3.960 0.001 0.000 0.182 97 G HA3 -0.096 3.864 3.960 0.001 0.000 0.182 97 G C 0.209 175.192 174.900 0.139 0.000 1.003 97 G CA -0.506 44.662 45.100 0.113 0.000 0.666 97 G HN 0.739 nan 8.290 nan 0.000 0.506 98 G N -0.499 108.439 108.800 0.229 0.000 2.476 98 G HA2 0.501 4.461 3.960 0.001 0.000 0.269 98 G HA3 0.501 4.461 3.960 0.001 0.000 0.269 98 G C 0.395 175.407 174.900 0.186 0.000 1.195 98 G CA 0.429 45.709 45.100 0.301 0.000 0.843 98 G HN 0.073 nan 8.290 nan 0.000 0.545 99 D N -0.543 119.943 120.400 0.145 0.000 2.566 99 D HA 0.059 4.699 4.640 0.001 0.000 0.253 99 D C -0.013 176.350 176.300 0.105 0.000 0.992 99 D CA 0.736 54.788 54.000 0.087 0.000 0.940 99 D CB 0.675 41.492 40.800 0.028 0.000 1.095 99 D HN 0.340 nan 8.370 nan 0.000 0.480 100 D N -1.497 118.984 120.400 0.135 0.000 2.559 100 D HA 0.263 4.903 4.640 0.001 0.000 0.250 100 D C -1.648 174.824 176.300 0.287 0.000 1.135 100 D CA -0.657 53.438 54.000 0.159 0.000 0.955 100 D CB 2.460 43.315 40.800 0.091 0.000 1.442 100 D HN -0.097 nan 8.370 nan 0.000 0.471 101 Y N 1.691 122.056 120.300 0.108 0.000 2.317 101 Y HA 0.402 4.953 4.550 0.001 0.000 0.325 101 Y C -1.292 174.665 175.900 0.095 0.000 1.066 101 Y CA -0.665 57.512 58.100 0.128 0.000 1.203 101 Y CB 0.735 39.225 38.460 0.049 0.000 1.127 101 Y HN 0.198 nan 8.280 nan 0.000 0.451 102 L N 6.394 127.714 121.223 0.163 0.000 2.334 102 L HA 0.525 4.865 4.340 0.001 0.000 0.275 102 L C -0.803 176.098 176.870 0.052 0.000 1.036 102 L CA -1.130 53.788 54.840 0.131 0.000 0.807 102 L CB 1.357 43.484 42.059 0.114 0.000 1.231 102 L HN 0.499 nan 8.230 nan 0.000 0.438 103 I N 2.185 122.792 120.570 0.061 0.000 2.392 103 I HA 0.265 4.435 4.170 0.001 0.000 0.295 103 I C 0.264 176.294 176.117 -0.145 0.000 0.985 103 I CA -0.269 61.027 61.300 -0.006 0.000 1.221 103 I CB 1.380 39.418 38.000 0.063 0.000 1.366 103 I HN 0.449 nan 8.210 nan 0.000 0.467 104 K N 6.677 126.861 120.400 -0.361 0.000 2.154 104 K HA 0.383 4.704 4.320 0.001 0.000 0.264 104 K C -2.261 174.026 176.600 -0.523 0.000 1.008 104 K CA -1.441 54.465 56.287 -0.635 0.000 0.937 104 K CB 0.301 32.003 32.500 -1.330 0.000 1.002 104 K HN 0.376 nan 8.250 nan 0.000 0.469 105 P HA 0.049 nan 4.420 nan 0.000 0.276 105 P C -0.389 176.810 177.300 -0.168 0.000 1.243 105 P CA -0.067 62.901 63.100 -0.220 0.000 0.768 105 P CB 0.440 32.112 31.700 -0.045 0.000 0.856 106 L N 3.179 124.294 121.223 -0.180 0.000 2.559 106 L HA -0.019 4.321 4.340 0.001 0.000 0.282 106 L C 1.475 178.276 176.870 -0.116 0.000 1.232 106 L CA 0.419 55.179 54.840 -0.133 0.000 0.885 106 L CB -0.257 41.715 42.059 -0.144 0.000 1.131 106 L HN 0.484 nan 8.230 nan 0.000 0.498 107 N N 4.284 122.936 118.700 -0.080 0.000 2.767 107 N HA 0.124 4.865 4.740 0.001 0.000 0.238 107 N C 0.996 176.453 175.510 -0.087 0.000 1.083 107 N CA -0.215 52.790 53.050 -0.075 0.000 0.964 107 N CB 0.687 39.156 38.487 -0.030 0.000 1.252 107 N HN 0.619 nan 8.380 nan 0.000 0.512 108 L N 1.101 122.205 121.223 -0.200 0.000 2.151 108 L HA -0.229 4.112 4.340 0.001 0.000 0.215 108 L C 1.831 178.641 176.870 -0.101 0.000 1.084 108 L CA 1.124 55.777 54.840 -0.311 0.000 0.764 108 L CB -0.195 41.326 42.059 -0.897 0.000 0.891 108 L HN 0.392 nan 8.230 nan 0.000 0.435 109 E N 0.469 120.636 120.200 -0.055 0.000 2.028 109 E HA -0.114 4.237 4.350 0.001 0.000 0.190 109 E C 2.284 178.976 176.600 0.154 0.000 0.984 109 E CA 1.191 57.652 56.400 0.101 0.000 0.800 109 E CB -0.283 29.448 29.700 0.052 0.000 0.758 109 E HN 0.522 nan 8.360 nan 0.000 0.448 110 I N 1.107 121.731 120.570 0.090 0.000 2.493 110 I HA -0.208 3.963 4.170 0.001 0.000 0.254 110 I C 2.574 178.766 176.117 0.126 0.000 1.160 110 I CA 0.447 61.801 61.300 0.091 0.000 1.445 110 I CB -0.223 37.812 38.000 0.059 0.000 1.086 110 I HN 0.038 nan 8.210 nan 0.000 0.433 111 L N 0.201 121.516 121.223 0.153 0.000 1.976 111 L HA -0.293 4.048 4.340 0.001 0.000 0.209 111 L C 2.721 179.766 176.870 0.292 0.000 1.071 111 L CA 1.759 56.730 54.840 0.218 0.000 0.746 111 L CB -0.548 41.621 42.059 0.184 0.000 0.890 111 L HN 0.157 nan 8.230 nan 0.000 0.432 112 Y N 0.423 120.856 120.300 0.223 0.000 2.333 112 Y HA -0.224 4.327 4.550 0.001 0.000 0.290 112 Y C 2.228 178.208 175.900 0.133 0.000 1.144 112 Y CA 1.013 59.236 58.100 0.206 0.000 1.228 112 Y CB -0.500 38.117 38.460 0.262 0.000 0.985 112 Y HN 0.321 nan 8.280 nan 0.000 0.542 113 A N 0.259 123.107 122.820 0.047 0.000 1.873 113 A HA -0.129 4.192 4.320 0.001 0.000 0.215 113 A C 2.314 179.860 177.584 -0.064 0.000 1.186 113 A CA 1.507 53.514 52.037 -0.050 0.000 0.616 113 A CB -0.390 18.628 19.000 0.030 0.000 0.823 113 A HN 0.282 nan 8.150 nan 0.000 0.442 114 K N -0.157 120.250 120.400 0.013 0.000 2.026 114 K HA -0.086 4.234 4.320 0.001 0.000 0.208 114 K C 2.028 178.622 176.600 -0.011 0.000 1.048 114 K CA 1.356 57.655 56.287 0.020 0.000 0.929 114 K CB -0.949 31.595 32.500 0.073 0.000 0.713 114 K HN 0.317 nan 8.250 nan 0.000 0.439 115 V N 2.153 122.076 119.914 0.015 0.000 2.282 115 V HA -0.289 3.831 4.120 0.001 0.000 0.249 115 V C 2.326 178.355 176.094 -0.107 0.000 1.057 115 V CA 1.887 64.190 62.300 0.004 0.000 1.032 115 V CB -0.379 31.517 31.823 0.122 0.000 0.645 115 V HN 0.375 nan 8.190 nan 0.000 0.447 116 K N -0.101 120.145 120.400 -0.257 0.000 2.057 116 K HA -0.074 4.247 4.320 0.001 0.000 0.206 116 K C 2.299 178.826 176.600 -0.123 0.000 1.050 116 K CA 1.347 57.487 56.287 -0.245 0.000 0.935 116 K CB -0.402 31.874 32.500 -0.373 0.000 0.715 116 K HN 0.480 nan 8.250 nan 0.000 0.439 117 A N 1.585 124.348 122.820 -0.096 0.000 1.933 117 A HA -0.142 4.178 4.320 0.001 0.000 0.218 117 A C 2.113 179.673 177.584 -0.040 0.000 1.175 117 A CA 1.269 53.275 52.037 -0.053 0.000 0.628 117 A CB -0.558 18.421 19.000 -0.034 0.000 0.814 117 A HN 0.166 nan 8.150 nan 0.000 0.444 118 I N -0.493 120.052 120.570 -0.041 0.000 2.252 118 I HA -0.223 3.948 4.170 0.001 0.000 0.245 118 I C 2.305 178.405 176.117 -0.029 0.000 1.102 118 I CA 1.017 62.298 61.300 -0.033 0.000 1.385 118 I CB -0.279 37.696 38.000 -0.041 0.000 1.064 118 I HN 0.286 nan 8.210 nan 0.000 0.414 119 L N 0.151 121.354 121.223 -0.033 0.000 2.109 119 L HA -0.157 4.183 4.340 0.001 0.000 0.207 119 L C 2.744 179.602 176.870 -0.020 0.000 1.086 119 L CA 0.999 55.827 54.840 -0.021 0.000 0.760 119 L CB -0.597 41.451 42.059 -0.018 0.000 0.910 119 L HN 0.218 nan 8.230 nan 0.000 0.437 120 R N 0.799 121.281 120.500 -0.029 0.000 2.094 120 R HA -0.180 4.161 4.340 0.001 0.000 0.239 120 R C 1.673 177.964 176.300 -0.015 0.000 1.137 120 R CA 1.092 57.178 56.100 -0.023 0.000 0.943 120 R CB -0.090 30.193 30.300 -0.029 0.000 0.850 120 R HN 0.167 nan 8.270 nan 0.000 0.433 124 S N 0.000 115.697 115.700 -0.004 0.000 2.498 124 S HA 0.000 4.470 4.470 0.001 0.000 0.327 124 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 124 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517