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 3kh2_1_A DATA FIRST_RESID 2 DATA SEQUENCE RHISPEELIA LHDANISRYG GLPGXSDPGR AEAIIGRVQA RVAYEEITDL DATA SEQUENCE FEVSATYLVA TARGHISNDA NKRTALNSAL LFLRRNGVQV FDSPELADLT DATA SEQUENCE VGAATGEISV SSVADTLRRL YGS 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.201 176.300 -0.165 0.000 0.893 2 R CA 0.000 56.002 56.100 -0.164 0.000 0.921 2 R CB 0.000 30.196 30.300 -0.174 0.000 0.687 3 H N 2.225 121.408 119.070 0.189 0.000 2.713 3 H HA 0.573 5.129 4.556 -0.000 0.000 0.340 3 H C -0.064 175.378 175.328 0.189 0.000 1.271 3 H CA -0.751 55.496 56.048 0.331 0.000 1.306 3 H CB 1.787 31.735 29.762 0.311 0.000 1.839 3 H HN 0.337 nan 8.280 nan 0.000 0.627 4 I N 1.431 122.222 120.570 0.368 0.000 2.378 4 I HA 0.107 4.277 4.170 -0.001 0.000 0.291 4 I C 0.589 176.829 176.117 0.205 0.000 0.992 4 I CA -0.587 60.829 61.300 0.193 0.000 1.154 4 I CB 1.577 39.626 38.000 0.083 0.000 1.315 4 I HN 0.443 nan 8.210 nan 0.000 0.448 5 S N 5.515 121.291 115.700 0.125 0.000 2.617 5 S HA 0.381 4.851 4.470 -0.001 0.000 0.269 5 S C -1.981 172.662 174.600 0.071 0.000 1.292 5 S CA -1.146 57.108 58.200 0.089 0.000 1.010 5 S CB 1.305 64.542 63.200 0.062 0.000 0.944 5 S HN 0.363 nan 8.310 nan 0.000 0.536 6 P HA -0.158 nan 4.420 nan 0.000 0.216 6 P C 1.442 178.757 177.300 0.025 0.000 1.150 6 P CA 1.308 64.424 63.100 0.027 0.000 0.837 6 P CB -0.033 31.670 31.700 0.005 0.000 0.786 7 E N 0.285 120.501 120.200 0.026 0.000 2.152 7 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 7 E C 1.748 178.368 176.600 0.033 0.000 0.983 7 E CA 1.091 57.505 56.400 0.024 0.000 0.818 7 E CB -0.946 28.766 29.700 0.019 0.000 0.758 7 E HN 0.379 nan 8.360 nan 0.000 0.467 8 E N 0.708 120.932 120.200 0.040 0.000 2.072 8 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 8 E C 2.130 178.761 176.600 0.052 0.000 0.985 8 E CA 0.714 57.140 56.400 0.043 0.000 0.801 8 E CB -0.136 29.591 29.700 0.045 0.000 0.750 8 E HN 0.071 nan 8.360 nan 0.000 0.452 9 L N 1.195 122.455 121.223 0.061 0.000 2.046 9 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 9 L C 2.037 178.952 176.870 0.074 0.000 1.077 9 L CA 1.506 56.389 54.840 0.070 0.000 0.747 9 L CB -0.204 41.900 42.059 0.075 0.000 0.896 9 L HN 0.147 nan 8.230 nan 0.000 0.432 10 I N -0.825 119.776 120.570 0.052 0.000 2.179 10 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 10 I C 2.561 178.736 176.117 0.097 0.000 1.088 10 I CA 1.161 62.497 61.300 0.059 0.000 1.357 10 I CB -0.680 37.335 38.000 0.025 0.000 1.051 10 I HN 0.350 nan 8.210 nan 0.000 0.409 11 A N 0.821 123.682 122.820 0.068 0.000 1.908 11 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 11 A C 2.258 179.886 177.584 0.072 0.000 1.181 11 A CA 1.683 53.757 52.037 0.061 0.000 0.627 11 A CB -0.827 18.198 19.000 0.042 0.000 0.818 11 A HN 0.402 nan 8.150 nan 0.000 0.445 12 L N -0.888 120.382 121.223 0.079 0.000 2.017 12 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 12 L C 2.331 179.259 176.870 0.096 0.000 1.073 12 L CA 2.913 57.798 54.840 0.075 0.000 0.745 12 L CB -0.931 41.169 42.059 0.068 0.000 0.894 12 L HN 0.622 nan 8.230 nan 0.000 0.432 13 H N -0.681 118.408 119.070 0.032 0.000 2.290 13 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 13 H C 1.854 177.207 175.328 0.041 0.000 1.087 13 H CA 2.282 58.351 56.048 0.035 0.000 1.291 13 H CB -0.108 29.671 29.762 0.027 0.000 1.369 13 H HN 0.403 nan 8.280 nan 0.000 0.492 14 D N 0.067 120.552 120.400 0.141 0.000 2.104 14 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 14 D C 2.255 178.565 176.300 0.016 0.000 0.994 14 D CA 1.527 55.571 54.000 0.073 0.000 0.830 14 D CB -0.759 40.092 40.800 0.085 0.000 0.959 14 D HN 0.562 nan 8.370 nan 0.000 0.452 15 A N 0.779 123.617 122.820 0.029 0.000 1.933 15 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 15 A C 2.031 179.634 177.584 0.032 0.000 1.175 15 A CA 1.599 53.651 52.037 0.024 0.000 0.628 15 A CB -0.614 18.406 19.000 0.033 0.000 0.814 15 A HN 0.218 nan 8.150 nan 0.000 0.444 16 N N 0.163 118.884 118.700 0.036 0.000 2.106 16 N HA -0.128 4.612 4.740 -0.001 0.000 0.188 16 N C 1.697 177.259 175.510 0.087 0.000 1.029 16 N CA 1.488 54.605 53.050 0.111 0.000 0.848 16 N CB -0.200 38.302 38.487 0.025 0.000 1.007 16 N HN 0.328 nan 8.380 nan 0.000 0.423 17 I N 1.297 121.832 120.570 -0.057 0.000 2.118 17 I HA -0.243 3.927 4.170 -0.001 0.000 0.241 17 I C 2.396 178.513 176.117 -0.001 0.000 1.070 17 I CA 1.004 62.276 61.300 -0.047 0.000 1.327 17 I CB -1.410 36.542 38.000 -0.081 0.000 1.034 17 I HN 0.113 nan 8.210 nan 0.000 0.405 18 S N -0.069 115.625 115.700 -0.010 0.000 2.365 18 S HA -0.254 4.216 4.470 -0.001 0.000 0.225 18 S C 2.151 176.716 174.600 -0.058 0.000 1.039 18 S CA 1.856 60.042 58.200 -0.023 0.000 1.033 18 S CB -0.257 62.930 63.200 -0.022 0.000 0.887 18 S HN 0.375 nan 8.310 nan 0.000 0.447 19 R N -0.923 119.521 120.500 -0.092 0.000 2.075 19 R HA -0.009 4.330 4.340 -0.001 0.000 0.226 19 R C 1.442 177.516 176.300 -0.376 0.000 1.114 19 R CA 1.416 57.343 56.100 -0.289 0.000 0.972 19 R CB -0.115 29.913 30.300 -0.454 0.000 0.869 19 R HN 0.455 nan 8.270 nan 0.000 0.437 20 Y N -1.480 118.804 120.300 -0.028 0.000 2.483 20 Y HA 0.429 4.979 4.550 -0.001 0.000 0.258 20 Y C 0.621 176.509 175.900 -0.022 0.000 1.083 20 Y CA 0.402 58.489 58.100 -0.023 0.000 1.283 20 Y CB 1.629 40.074 38.460 -0.025 0.000 1.178 20 Y HN 0.292 nan 8.280 nan 0.000 0.515 21 G N -0.923 107.939 108.800 0.103 0.000 2.375 21 G HA2 0.444 4.404 3.960 -0.001 0.000 0.663 21 G HA3 0.444 4.404 3.960 -0.001 0.000 0.663 21 G C -0.486 174.435 174.900 0.035 0.000 1.391 21 G CA -0.289 44.843 45.100 0.054 0.000 0.949 21 G HN 0.797 nan 8.290 nan 0.000 0.646 22 G N -1.466 107.348 108.800 0.025 0.000 2.347 22 G HA2 0.504 4.464 3.960 -0.001 0.000 0.477 22 G HA3 0.504 4.464 3.960 -0.001 0.000 0.477 22 G C -1.208 173.707 174.900 0.026 0.000 1.349 22 G CA 0.060 45.173 45.100 0.023 0.000 1.000 22 G HN 2.098 nan 8.290 nan 0.000 0.605 23 L N 2.749 123.995 121.223 0.038 0.000 2.278 23 L HA 0.638 4.977 4.340 -0.001 0.000 0.287 23 L C -1.196 175.705 176.870 0.052 0.000 1.072 23 L CA -1.493 53.371 54.840 0.041 0.000 0.819 23 L CB 0.335 42.420 42.059 0.043 0.000 1.176 23 L HN 0.574 nan 8.230 nan 0.000 0.435 24 P HA 0.575 nan 4.420 nan 0.000 0.278 24 P C -0.088 177.242 177.300 0.049 0.000 1.266 24 P CA 0.081 63.209 63.100 0.048 0.000 0.807 24 P CB 0.922 32.641 31.700 0.031 0.000 1.094 28 D N 2.890 123.246 120.400 -0.075 0.000 2.295 28 D HA 0.369 5.009 4.640 -0.001 0.000 0.248 28 D C -1.689 174.567 176.300 -0.073 0.000 1.154 28 D CA -1.885 52.077 54.000 -0.063 0.000 0.857 28 D CB 1.547 42.304 40.800 -0.073 0.000 1.117 28 D HN 0.093 nan 8.370 nan 0.000 0.468 29 P HA 0.055 nan 4.420 nan 0.000 0.225 29 P C 1.226 178.496 177.300 -0.051 0.000 1.156 29 P CA 0.459 63.533 63.100 -0.043 0.000 0.787 29 P CB 0.366 32.051 31.700 -0.024 0.000 0.802 30 G N 0.224 108.990 108.800 -0.056 0.000 2.408 30 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 30 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 30 G C 1.658 176.506 174.900 -0.087 0.000 1.150 30 G CA 0.351 45.415 45.100 -0.060 0.000 0.776 30 G HN 0.127 nan 8.290 nan 0.000 0.542 31 R N 0.847 121.274 120.500 -0.122 0.000 2.090 31 R HA 0.138 4.478 4.340 -0.001 0.000 0.228 31 R C 2.849 179.067 176.300 -0.137 0.000 1.110 31 R CA 1.119 57.113 56.100 -0.177 0.000 0.973 31 R CB -1.125 29.007 30.300 -0.279 0.000 0.869 31 R HN 0.339 nan 8.270 nan 0.000 0.440 32 A N 1.278 124.035 122.820 -0.106 0.000 1.877 32 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 32 A C 2.085 179.637 177.584 -0.053 0.000 1.186 32 A CA 1.474 53.469 52.037 -0.070 0.000 0.620 32 A CB -0.410 18.560 19.000 -0.049 0.000 0.822 32 A HN 0.309 nan 8.150 nan 0.000 0.443 33 E N -0.361 119.808 120.200 -0.052 0.000 2.118 33 E HA -0.107 4.243 4.350 -0.001 0.000 0.195 33 E C 2.228 178.792 176.600 -0.060 0.000 0.992 33 E CA 1.160 57.533 56.400 -0.046 0.000 0.804 33 E CB -0.260 29.416 29.700 -0.039 0.000 0.741 33 E HN 0.618 nan 8.360 nan 0.000 0.458 34 A N 0.482 123.258 122.820 -0.073 0.000 1.929 34 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 34 A C 2.120 179.651 177.584 -0.089 0.000 1.176 34 A CA 0.895 52.884 52.037 -0.080 0.000 0.628 34 A CB -0.431 18.517 19.000 -0.087 0.000 0.816 34 A HN 0.149 nan 8.150 nan 0.000 0.444 35 I N -0.013 120.502 120.570 -0.092 0.000 2.142 35 I HA -0.233 3.936 4.170 -0.001 0.000 0.240 35 I C 2.179 178.227 176.117 -0.115 0.000 1.078 35 I CA 0.956 62.200 61.300 -0.093 0.000 1.343 35 I CB -0.198 37.761 38.000 -0.068 0.000 1.046 35 I HN 0.232 nan 8.210 nan 0.000 0.405 36 I N 0.808 121.326 120.570 -0.088 0.000 2.226 36 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 36 I C 2.703 178.731 176.117 -0.149 0.000 1.100 36 I CA 1.763 62.998 61.300 -0.109 0.000 1.374 36 I CB -2.075 35.907 38.000 -0.029 0.000 1.057 36 I HN 0.269 nan 8.210 nan 0.000 0.413 37 G N 0.822 109.556 108.800 -0.110 0.000 2.469 37 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.219 37 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.219 37 G C 1.887 176.712 174.900 -0.125 0.000 1.150 37 G CA 1.121 46.157 45.100 -0.106 0.000 0.763 37 G HN 0.343 nan 8.290 nan 0.000 0.561 38 R N -0.094 120.327 120.500 -0.132 0.000 2.083 38 R HA -0.058 4.282 4.340 -0.001 0.000 0.237 38 R C 2.613 178.806 176.300 -0.177 0.000 1.137 38 R CA 1.802 57.820 56.100 -0.138 0.000 0.951 38 R CB -0.585 29.638 30.300 -0.127 0.000 0.851 38 R HN 0.215 nan 8.270 nan 0.000 0.434 39 V N 1.416 121.174 119.914 -0.259 0.000 2.287 39 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 39 V C 2.519 178.438 176.094 -0.292 0.000 1.053 39 V CA 1.911 63.988 62.300 -0.372 0.000 1.027 39 V CB -0.555 30.830 31.823 -0.730 0.000 0.646 39 V HN 0.459 nan 8.190 nan 0.000 0.447 40 Q N -0.129 119.510 119.800 -0.269 0.000 2.046 40 Q HA -0.146 4.194 4.340 -0.001 0.000 0.200 40 Q C 2.503 178.428 176.000 -0.125 0.000 0.975 40 Q CA 1.894 57.559 55.803 -0.230 0.000 0.836 40 Q CB -0.693 27.918 28.738 -0.212 0.000 0.896 40 Q HN 0.641 nan 8.270 nan 0.000 0.428 41 A N 1.550 124.308 122.820 -0.103 0.000 1.908 41 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 41 A C 2.191 179.770 177.584 -0.007 0.000 1.181 41 A CA 1.888 53.896 52.037 -0.049 0.000 0.627 41 A CB -0.572 18.389 19.000 -0.066 0.000 0.818 41 A HN 0.311 nan 8.150 nan 0.000 0.445 42 R N -0.571 119.902 120.500 -0.045 0.000 2.075 42 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 42 R C 1.895 178.219 176.300 0.041 0.000 1.126 42 R CA 1.562 57.661 56.100 -0.002 0.000 0.963 42 R CB -0.456 29.813 30.300 -0.053 0.000 0.858 42 R HN 0.251 nan 8.270 nan 0.000 0.435 43 V N 1.218 121.131 119.914 -0.003 0.000 2.287 43 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 43 V C 2.480 178.600 176.094 0.044 0.000 1.053 43 V CA 2.121 64.436 62.300 0.025 0.000 1.027 43 V CB -0.782 31.056 31.823 0.026 0.000 0.646 43 V HN 0.600 nan 8.190 nan 0.000 0.447 44 A N -1.464 121.379 122.820 0.038 0.000 1.898 44 A HA -0.232 4.088 4.320 -0.001 0.000 0.216 44 A C 2.147 179.764 177.584 0.055 0.000 1.181 44 A CA 1.926 53.986 52.037 0.040 0.000 0.620 44 A CB -0.717 18.301 19.000 0.031 0.000 0.819 44 A HN 0.627 nan 8.150 nan 0.000 0.442 45 Y N 0.582 120.869 120.300 -0.022 0.000 2.163 45 Y HA -0.118 4.431 4.550 -0.001 0.000 0.288 45 Y C 2.034 177.928 175.900 -0.010 0.000 1.136 45 Y CA 2.199 60.288 58.100 -0.018 0.000 1.147 45 Y CB -0.019 38.426 38.460 -0.024 0.000 0.987 45 Y HN 0.406 nan 8.280 nan 0.000 0.509 46 E N 0.115 120.379 120.200 0.107 0.000 2.479 46 E HA -0.027 4.323 4.350 -0.001 0.000 0.193 46 E C -0.374 176.226 176.600 0.000 0.000 1.049 46 E CA 0.455 56.877 56.400 0.036 0.000 0.870 46 E CB 0.149 29.912 29.700 0.105 0.000 0.944 46 E HN 0.445 nan 8.360 nan 0.000 0.492 47 E N 0.693 120.892 120.200 -0.000 0.000 2.252 47 E HA -0.218 4.132 4.350 -0.001 0.000 0.218 47 E C -0.640 175.978 176.600 0.029 0.000 1.253 47 E CA 0.107 56.511 56.400 0.006 0.000 0.705 47 E CB -1.421 28.268 29.700 -0.018 0.000 1.172 47 E HN 0.367 nan 8.360 nan 0.000 0.369 48 I N 1.039 121.637 120.570 0.048 0.000 2.396 48 I HA 0.008 4.178 4.170 -0.001 0.000 0.289 48 I C 1.880 178.043 176.117 0.076 0.000 1.056 48 I CA 0.588 61.925 61.300 0.061 0.000 1.365 48 I CB 0.816 38.854 38.000 0.064 0.000 1.407 48 I HN 0.238 nan 8.210 nan 0.000 0.509 49 T N -0.272 114.324 114.554 0.071 0.000 3.000 49 T HA 0.032 4.382 4.350 -0.001 0.000 0.248 49 T C 0.538 175.285 174.700 0.079 0.000 1.034 49 T CA -0.259 61.884 62.100 0.071 0.000 1.060 49 T CB -0.181 68.719 68.868 0.053 0.000 0.983 49 T HN 0.495 nan 8.240 nan 0.000 0.482 50 D N 1.288 121.743 120.400 0.091 0.000 2.363 50 D HA 0.174 4.814 4.640 -0.001 0.000 0.263 50 D C 1.260 177.626 176.300 0.111 0.000 1.258 50 D CA -0.125 53.943 54.000 0.114 0.000 0.907 50 D CB 0.319 41.209 40.800 0.150 0.000 1.107 50 D HN 0.168 nan 8.370 nan 0.000 0.495 51 L N 3.262 124.498 121.223 0.022 0.000 2.129 51 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 51 L C 1.597 178.461 176.870 -0.010 0.000 1.087 51 L CA 0.912 55.747 54.840 -0.009 0.000 0.757 51 L CB -0.401 41.470 42.059 -0.313 0.000 0.896 51 L HN 0.559 nan 8.230 nan 0.000 0.434 52 F N -0.482 119.566 119.950 0.164 0.000 2.293 52 F HA -0.093 4.434 4.527 -0.001 0.000 0.297 52 F C 2.640 178.504 175.800 0.106 0.000 1.089 52 F CA 0.695 58.779 58.000 0.139 0.000 1.377 52 F CB -0.323 38.742 39.000 0.107 0.000 1.051 52 F HN -0.005 nan 8.300 nan 0.000 0.511 53 E N 0.338 120.685 120.200 0.244 0.000 2.106 53 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 53 E C 2.565 179.213 176.600 0.080 0.000 0.984 53 E CA 1.015 57.500 56.400 0.142 0.000 0.806 53 E CB -0.499 29.269 29.700 0.112 0.000 0.750 53 E HN 0.222 nan 8.360 nan 0.000 0.458 54 V N 0.927 120.880 119.914 0.065 0.000 2.307 54 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 54 V C 2.570 178.603 176.094 -0.102 0.000 1.045 54 V CA 1.861 64.123 62.300 -0.064 0.000 1.024 54 V CB -0.657 31.111 31.823 -0.091 0.000 0.651 54 V HN 0.237 nan 8.190 nan 0.000 0.449 55 S N 0.128 115.831 115.700 0.004 0.000 2.374 55 S HA -0.250 4.220 4.470 -0.001 0.000 0.227 55 S C 2.140 176.816 174.600 0.126 0.000 1.037 55 S CA 1.807 60.068 58.200 0.101 0.000 1.024 55 S CB -0.426 62.911 63.200 0.229 0.000 0.861 55 S HN 0.627 nan 8.310 nan 0.000 0.456 56 A N 0.297 123.190 122.820 0.121 0.000 1.978 56 A HA -0.082 4.237 4.320 -0.001 0.000 0.220 56 A C 2.338 179.951 177.584 0.048 0.000 1.170 56 A CA 2.292 54.385 52.037 0.093 0.000 0.636 56 A CB -1.421 17.634 19.000 0.091 0.000 0.810 56 A HN 0.629 nan 8.150 nan 0.000 0.448 57 T N -1.451 113.104 114.554 0.002 0.000 2.770 57 T HA -0.112 4.238 4.350 -0.001 0.000 0.263 57 T C 1.717 176.360 174.700 -0.096 0.000 1.039 57 T CA 1.568 63.621 62.100 -0.078 0.000 1.142 57 T CB -0.467 68.302 68.868 -0.166 0.000 0.868 57 T HN 0.532 nan 8.240 nan 0.000 0.435 58 Y N 1.119 121.352 120.300 -0.113 0.000 2.207 58 Y HA -0.061 4.488 4.550 -0.000 0.000 0.287 58 Y C 2.262 178.138 175.900 -0.041 0.000 1.156 58 Y CA 0.809 58.855 58.100 -0.090 0.000 1.182 58 Y CB -0.447 37.943 38.460 -0.117 0.000 0.979 58 Y HN 0.129 nan 8.280 nan 0.000 0.521 59 L N -1.142 120.162 121.223 0.136 0.000 2.027 59 L HA -0.188 4.152 4.340 -0.001 0.000 0.206 59 L C 2.105 179.007 176.870 0.052 0.000 1.074 59 L CA 1.033 55.926 54.840 0.088 0.000 0.745 59 L CB -0.351 41.755 42.059 0.079 0.000 0.898 59 L HN 0.040 nan 8.230 nan 0.000 0.433 60 V N -0.098 119.835 119.914 0.032 0.000 2.323 60 V HA -0.207 3.913 4.120 -0.001 0.000 0.244 60 V C 2.756 178.851 176.094 0.002 0.000 1.041 60 V CA 1.525 63.834 62.300 0.014 0.000 1.025 60 V CB -0.926 30.899 31.823 0.003 0.000 0.656 60 V HN 0.554 nan 8.190 nan 0.000 0.451 61 A N -0.042 122.765 122.820 -0.022 0.000 1.883 61 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 61 A C 2.394 179.969 177.584 -0.015 0.000 1.186 61 A CA 2.783 54.795 52.037 -0.041 0.000 0.624 61 A CB -1.018 17.923 19.000 -0.098 0.000 0.822 61 A HN 0.512 nan 8.150 nan 0.000 0.444 62 T N -0.047 114.515 114.554 0.014 0.000 2.812 62 T HA 0.105 4.454 4.350 -0.001 0.000 0.264 62 T C 2.212 176.935 174.700 0.039 0.000 1.042 62 T CA 1.312 63.430 62.100 0.031 0.000 1.140 62 T CB -0.409 68.502 68.868 0.071 0.000 0.870 62 T HN 0.587 nan 8.240 nan 0.000 0.445 63 A N 1.479 124.324 122.820 0.043 0.000 2.019 63 A HA -0.059 4.260 4.320 -0.001 0.000 0.219 63 A C 2.222 179.835 177.584 0.047 0.000 1.164 63 A CA 1.216 53.280 52.037 0.046 0.000 0.644 63 A CB -0.316 18.707 19.000 0.038 0.000 0.805 63 A HN 0.415 nan 8.150 nan 0.000 0.449 64 R N -1.453 119.071 120.500 0.041 0.000 2.397 64 R HA 0.131 4.471 4.340 -0.001 0.000 0.241 64 R C 1.750 178.104 176.300 0.091 0.000 0.914 64 R CA 0.479 56.611 56.100 0.053 0.000 1.071 64 R CB 0.171 30.490 30.300 0.031 0.000 1.116 64 R HN 0.411 nan 8.270 nan 0.000 0.524 65 G N 0.571 109.404 108.800 0.056 0.000 2.939 65 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.210 65 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.210 65 G C -0.152 174.672 174.900 -0.126 0.000 1.160 65 G CA 0.049 45.146 45.100 -0.005 0.000 0.770 65 G HN 0.663 nan 8.290 nan 0.000 0.543 66 H N -1.113 117.942 119.070 -0.026 0.000 2.387 66 H HA -0.189 4.367 4.556 -0.001 0.000 0.315 66 H C 0.931 176.217 175.328 -0.069 0.000 0.955 66 H CA 0.308 56.336 56.048 -0.033 0.000 1.046 66 H CB -2.103 27.648 29.762 -0.018 0.000 1.615 66 H HN 0.296 nan 8.280 nan 0.000 0.346 67 I N 0.487 120.945 120.570 -0.188 0.000 2.286 67 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 67 I C 1.530 177.501 176.117 -0.243 0.000 1.115 67 I CA 1.467 62.592 61.300 -0.290 0.000 1.392 67 I CB -0.218 37.499 38.000 -0.472 0.000 1.065 67 I HN 0.822 nan 8.210 nan 0.000 0.418 68 S N -0.213 115.392 115.700 -0.158 0.000 2.790 68 S HA 0.177 4.646 4.470 -0.001 0.000 0.292 68 S C 0.405 175.064 174.600 0.098 0.000 1.197 68 S CA -0.471 57.730 58.200 0.001 0.000 0.851 68 S CB 0.772 64.002 63.200 0.051 0.000 1.217 68 S HN 0.225 nan 8.310 nan 0.000 0.526 69 N N 0.707 119.469 118.700 0.104 0.000 2.550 69 N HA 0.100 4.840 4.740 -0.001 0.000 0.186 69 N C -0.271 175.296 175.510 0.095 0.000 1.110 69 N CA 0.857 53.961 53.050 0.089 0.000 0.912 69 N CB -0.611 37.914 38.487 0.064 0.000 0.968 69 N HN 0.670 nan 8.380 nan 0.000 0.448 70 D N -2.307 118.176 120.400 0.138 0.000 2.602 70 D HA 0.529 5.169 4.640 -0.001 0.000 0.236 70 D C -0.565 175.833 176.300 0.162 0.000 1.209 70 D CA 0.412 54.481 54.000 0.116 0.000 0.831 70 D CB 1.558 42.403 40.800 0.075 0.000 1.478 70 D HN 0.109 nan 8.370 nan 0.000 0.438 71 A N 1.803 124.673 122.820 0.084 0.000 2.952 71 A HA -0.236 4.084 4.320 -0.001 0.000 0.252 71 A C 1.168 178.820 177.584 0.112 0.000 1.323 71 A CA 1.119 53.171 52.037 0.025 0.000 0.957 71 A CB -2.235 16.668 19.000 -0.162 0.000 1.130 71 A HN 0.603 nan 8.150 nan 0.000 0.799 72 N N -0.017 118.781 118.700 0.164 0.000 2.171 72 N HA -0.093 4.647 4.740 -0.001 0.000 0.184 72 N C 1.597 177.165 175.510 0.096 0.000 1.021 72 N CA 1.580 54.728 53.050 0.164 0.000 0.854 72 N CB -0.230 38.333 38.487 0.125 0.000 0.994 72 N HN 0.798 nan 8.380 nan 0.000 0.426 73 K N 1.082 121.517 120.400 0.058 0.000 2.097 73 K HA -0.049 4.270 4.320 -0.001 0.000 0.206 73 K C 2.177 178.783 176.600 0.010 0.000 1.049 73 K CA 0.926 57.231 56.287 0.031 0.000 0.933 73 K CB -0.034 32.475 32.500 0.016 0.000 0.717 73 K HN 0.160 nan 8.250 nan 0.000 0.442 74 R N 0.098 120.591 120.500 -0.011 0.000 2.066 74 R HA -0.063 4.276 4.340 -0.001 0.000 0.232 74 R C 2.360 178.650 176.300 -0.017 0.000 1.131 74 R CA 1.724 57.790 56.100 -0.057 0.000 0.955 74 R CB -0.426 29.800 30.300 -0.122 0.000 0.851 74 R HN 0.143 nan 8.270 nan 0.000 0.432 75 T N 0.840 115.417 114.554 0.038 0.000 2.833 75 T HA -0.122 4.228 4.350 -0.001 0.000 0.269 75 T C 1.838 176.583 174.700 0.075 0.000 1.054 75 T CA 1.261 63.415 62.100 0.089 0.000 1.135 75 T CB -0.155 68.858 68.868 0.242 0.000 0.869 75 T HN 0.368 nan 8.240 nan 0.000 0.466 76 A N 1.449 124.309 122.820 0.066 0.000 1.855 76 A HA 0.045 4.365 4.320 -0.001 0.000 0.215 76 A C 2.226 179.838 177.584 0.047 0.000 1.191 76 A CA 1.201 53.276 52.037 0.064 0.000 0.613 76 A CB -0.891 18.143 19.000 0.057 0.000 0.829 76 A HN 0.399 nan 8.150 nan 0.000 0.442 77 L N 0.596 121.833 121.223 0.025 0.000 2.012 77 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 77 L C 1.918 178.784 176.870 -0.006 0.000 1.073 77 L CA 2.320 57.167 54.840 0.011 0.000 0.748 77 L CB -0.783 41.272 42.059 -0.007 0.000 0.891 77 L HN 0.367 nan 8.230 nan 0.000 0.431 78 N N -0.578 118.113 118.700 -0.015 0.000 2.166 78 N HA -0.158 4.582 4.740 -0.001 0.000 0.186 78 N C 1.993 177.486 175.510 -0.028 0.000 1.019 78 N CA 1.594 54.629 53.050 -0.025 0.000 0.856 78 N CB -0.258 38.218 38.487 -0.019 0.000 0.993 78 N HN 0.636 nan 8.380 nan 0.000 0.426 79 S N 0.582 116.275 115.700 -0.012 0.000 2.387 79 S HA 0.067 4.537 4.470 -0.001 0.000 0.226 79 S C 2.176 176.708 174.600 -0.113 0.000 1.026 79 S CA 0.856 59.024 58.200 -0.054 0.000 0.972 79 S CB -0.202 63.002 63.200 0.006 0.000 0.814 79 S HN 0.293 nan 8.310 nan 0.000 0.477 80 A N 2.143 124.947 122.820 -0.027 0.000 1.851 80 A HA 0.056 4.376 4.320 -0.001 0.000 0.216 80 A C 2.205 179.782 177.584 -0.010 0.000 1.195 80 A CA 1.742 53.782 52.037 0.005 0.000 0.622 80 A CB -1.053 17.984 19.000 0.062 0.000 0.831 80 A HN 0.487 nan 8.150 nan 0.000 0.444 81 L N -0.983 120.210 121.223 -0.051 0.000 2.201 81 L HA -0.067 4.272 4.340 -0.001 0.000 0.212 81 L C 2.284 179.078 176.870 -0.128 0.000 1.105 81 L CA 1.143 55.908 54.840 -0.125 0.000 0.775 81 L CB -0.912 41.043 42.059 -0.172 0.000 0.913 81 L HN 0.449 nan 8.230 nan 0.000 0.440 82 L N -1.424 119.740 121.223 -0.098 0.000 2.093 82 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 82 L C 2.345 179.140 176.870 -0.126 0.000 1.085 82 L CA 1.518 56.295 54.840 -0.104 0.000 0.755 82 L CB -0.729 41.280 42.059 -0.083 0.000 0.904 82 L HN 0.255 nan 8.230 nan 0.000 0.435 83 F N -0.434 119.338 119.950 -0.296 0.000 2.102 83 F HA -0.228 4.298 4.527 -0.000 0.000 0.298 83 F C 2.071 177.721 175.800 -0.249 0.000 1.105 83 F CA 1.818 59.619 58.000 -0.333 0.000 1.239 83 F CB -0.323 38.384 39.000 -0.489 0.000 0.991 83 F HN 0.038 nan 8.300 nan 0.000 0.474 84 L N 0.021 121.133 121.223 -0.185 0.000 2.012 84 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 84 L C 2.749 179.431 176.870 -0.314 0.000 1.073 84 L CA 1.870 56.535 54.840 -0.293 0.000 0.748 84 L CB -0.780 41.158 42.059 -0.201 0.000 0.891 84 L HN 0.110 nan 8.230 nan 0.000 0.431 85 R N 0.227 120.581 120.500 -0.244 0.000 2.091 85 R HA -0.165 4.174 4.340 -0.001 0.000 0.238 85 R C 2.457 178.631 176.300 -0.210 0.000 1.136 85 R CA 1.445 57.428 56.100 -0.195 0.000 0.959 85 R CB -0.085 30.128 30.300 -0.146 0.000 0.856 85 R HN 0.241 nan 8.270 nan 0.000 0.437 86 R N -0.153 120.193 120.500 -0.257 0.000 2.193 86 R HA -0.022 4.318 4.340 -0.001 0.000 0.229 86 R C 0.607 176.712 176.300 -0.324 0.000 1.110 86 R CA 0.961 56.904 56.100 -0.262 0.000 0.988 86 R CB -0.027 30.114 30.300 -0.265 0.000 0.871 86 R HN 0.295 nan 8.270 nan 0.000 0.458 87 N N -0.408 118.027 118.700 -0.442 0.000 2.380 87 N HA 0.082 4.822 4.740 -0.001 0.000 0.255 87 N C 0.461 175.804 175.510 -0.278 0.000 1.158 87 N CA 0.672 53.471 53.050 -0.419 0.000 0.878 87 N CB 1.601 39.698 38.487 -0.649 0.000 1.138 87 N HN 0.357 nan 8.380 nan 0.000 0.509 88 G N -0.162 108.514 108.800 -0.207 0.000 2.253 88 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.251 88 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.251 88 G C 0.185 175.024 174.900 -0.103 0.000 0.998 88 G CA 0.009 45.031 45.100 -0.131 0.000 0.621 88 G HN 0.235 nan 8.290 nan 0.000 0.524 89 V N 2.343 122.172 119.914 -0.141 0.000 2.508 89 V HA 0.331 4.451 4.120 -0.001 0.000 0.281 89 V C 0.924 176.981 176.094 -0.061 0.000 1.041 89 V CA 0.065 62.318 62.300 -0.080 0.000 1.016 89 V CB 1.633 33.379 31.823 -0.129 0.000 0.984 89 V HN 0.495 nan 8.190 nan 0.000 0.478 90 Q N 4.002 123.819 119.800 0.029 0.000 2.296 90 Q HA 0.426 4.766 4.340 -0.001 0.000 0.262 90 Q C -0.543 175.485 176.000 0.046 0.000 0.981 90 Q CA -0.326 55.514 55.803 0.061 0.000 0.905 90 Q CB 1.418 30.240 28.738 0.140 0.000 1.186 90 Q HN 0.782 nan 8.270 nan 0.000 0.399 91 V N 1.609 121.461 119.914 -0.104 0.000 2.994 91 V HA 0.908 5.027 4.120 -0.001 0.000 0.318 91 V C -0.756 175.311 176.094 -0.046 0.000 1.085 91 V CA -0.835 61.192 62.300 -0.456 0.000 0.998 91 V CB 1.534 32.983 31.823 -0.623 0.000 1.063 91 V HN 0.751 nan 8.190 nan 0.000 0.447 92 F N -1.360 118.606 119.950 0.027 0.000 2.744 92 F HA 0.650 5.177 4.527 -0.000 0.000 0.311 92 F C -0.946 174.967 175.800 0.187 0.000 1.144 92 F CA -1.021 57.054 58.000 0.124 0.000 0.938 92 F CB 0.698 39.790 39.000 0.153 0.000 1.292 92 F HN 0.603 nan 8.300 nan 0.000 0.444 93 D N 1.127 121.733 120.400 0.343 0.000 2.362 93 D HA 0.444 5.084 4.640 -0.001 0.000 0.242 93 D C -0.758 175.725 176.300 0.305 0.000 1.132 93 D CA 0.738 54.875 54.000 0.229 0.000 0.907 93 D CB 1.678 42.570 40.800 0.153 0.000 1.195 93 D HN 0.759 nan 8.370 nan 0.000 0.429 94 S N 1.511 117.320 115.700 0.182 0.000 2.533 94 S HA 0.447 4.916 4.470 -0.001 0.000 0.271 94 S C -2.285 172.365 174.600 0.083 0.000 1.143 94 S CA -1.147 57.145 58.200 0.152 0.000 0.891 94 S CB 1.734 65.003 63.200 0.114 0.000 1.105 94 S HN 0.129 nan 8.310 nan 0.000 0.468 95 P HA 0.005 nan 4.420 nan 0.000 0.221 95 P C 0.717 178.033 177.300 0.027 0.000 1.145 95 P CA 0.925 64.049 63.100 0.040 0.000 0.795 95 P CB 0.159 31.879 31.700 0.034 0.000 0.775 96 E N -0.883 119.331 120.200 0.023 0.000 2.274 96 E HA -0.043 4.307 4.350 -0.001 0.000 0.194 96 E C 1.759 178.367 176.600 0.013 0.000 0.996 96 E CA 0.431 56.837 56.400 0.010 0.000 0.840 96 E CB -0.514 29.182 29.700 -0.007 0.000 0.772 96 E HN 0.235 nan 8.360 nan 0.000 0.491 97 L N -0.105 121.132 121.223 0.024 0.000 2.201 97 L HA -0.114 4.226 4.340 -0.001 0.000 0.212 97 L C 2.383 179.263 176.870 0.017 0.000 1.105 97 L CA 0.756 55.613 54.840 0.028 0.000 0.775 97 L CB -0.389 41.694 42.059 0.041 0.000 0.913 97 L HN 0.186 nan 8.230 nan 0.000 0.440 98 A N 0.181 123.008 122.820 0.011 0.000 1.841 98 A HA -0.206 4.114 4.320 -0.001 0.000 0.214 98 A C 1.931 179.519 177.584 0.006 0.000 1.195 98 A CA 1.786 53.826 52.037 0.004 0.000 0.611 98 A CB -0.538 18.463 19.000 0.002 0.000 0.835 98 A HN 0.286 nan 8.150 nan 0.000 0.443 99 D N -0.332 120.072 120.400 0.007 0.000 2.116 99 D HA -0.160 4.480 4.640 -0.001 0.000 0.193 99 D C 1.835 178.140 176.300 0.009 0.000 0.998 99 D CA 1.393 55.397 54.000 0.007 0.000 0.836 99 D CB -0.507 40.296 40.800 0.005 0.000 0.951 99 D HN 0.291 nan 8.370 nan 0.000 0.449 100 L N 0.810 122.039 121.223 0.011 0.000 2.013 100 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 100 L C 2.177 179.058 176.870 0.018 0.000 1.073 100 L CA 1.914 56.763 54.840 0.015 0.000 0.753 100 L CB -1.028 41.044 42.059 0.021 0.000 0.890 100 L HN -0.001 nan 8.230 nan 0.000 0.432 101 T N -1.441 113.124 114.554 0.018 0.000 2.777 101 T HA -0.138 4.212 4.350 -0.001 0.000 0.266 101 T C 1.991 176.700 174.700 0.016 0.000 1.040 101 T CA 1.452 63.564 62.100 0.019 0.000 1.141 101 T CB -0.430 68.447 68.868 0.014 0.000 0.868 101 T HN 0.197 nan 8.240 nan 0.000 0.444 102 V N 1.539 121.460 119.914 0.011 0.000 2.343 102 V HA -0.121 3.999 4.120 -0.001 0.000 0.247 102 V C 2.862 178.962 176.094 0.010 0.000 1.051 102 V CA 2.027 64.334 62.300 0.010 0.000 1.036 102 V CB -1.317 30.510 31.823 0.007 0.000 0.654 102 V HN 0.610 nan 8.190 nan 0.000 0.451 103 G N -0.576 108.230 108.800 0.010 0.000 2.418 103 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 103 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 103 G C 1.771 176.678 174.900 0.011 0.000 1.158 103 G CA 1.040 46.146 45.100 0.009 0.000 0.771 103 G HN 0.610 nan 8.290 nan 0.000 0.545 104 A N 1.211 124.039 122.820 0.015 0.000 1.902 104 A HA 0.260 4.580 4.320 -0.001 0.000 0.217 104 A C 2.833 180.426 177.584 0.015 0.000 1.181 104 A CA 2.290 54.337 52.037 0.016 0.000 0.623 104 A CB -0.836 18.178 19.000 0.023 0.000 0.818 104 A HN 0.790 nan 8.150 nan 0.000 0.443 105 A N -0.239 122.591 122.820 0.017 0.000 1.902 105 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 105 A C 2.409 180.000 177.584 0.011 0.000 1.181 105 A CA 2.570 54.617 52.037 0.017 0.000 0.623 105 A CB -1.427 17.584 19.000 0.020 0.000 0.818 105 A HN 0.836 nan 8.150 nan 0.000 0.443 106 T N -4.201 110.358 114.554 0.009 0.000 3.072 106 T HA 0.334 4.684 4.350 -0.001 0.000 0.266 106 T C 1.527 176.229 174.700 0.003 0.000 1.127 106 T CA 1.231 63.334 62.100 0.005 0.000 1.107 106 T CB -0.168 68.703 68.868 0.004 0.000 0.910 106 T HN 1.784 nan 8.240 nan 0.000 0.513 107 G N 1.098 109.901 108.800 0.005 0.000 2.176 107 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.253 107 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.253 107 G C 0.648 175.550 174.900 0.003 0.000 0.979 107 G CA 0.400 45.502 45.100 0.003 0.000 0.641 107 G HN 0.563 nan 8.290 nan 0.000 0.530 108 E N -0.472 119.730 120.200 0.003 0.000 2.268 108 E HA 0.140 4.490 4.350 -0.001 0.000 0.195 108 E C 0.891 177.493 176.600 0.004 0.000 0.995 108 E CA 0.635 57.037 56.400 0.003 0.000 0.836 108 E CB 0.138 29.840 29.700 0.003 0.000 0.763 108 E HN 0.653 nan 8.360 nan 0.000 0.491 109 I N 1.258 121.831 120.570 0.006 0.000 2.418 109 I HA 0.094 4.264 4.170 -0.001 0.000 0.287 109 I C 0.172 176.294 176.117 0.009 0.000 1.008 109 I CA -0.780 60.525 61.300 0.007 0.000 1.104 109 I CB 1.782 39.788 38.000 0.009 0.000 1.264 109 I HN -0.059 nan 8.210 nan 0.000 0.438 110 S N 4.670 120.375 115.700 0.008 0.000 2.624 110 S HA 0.242 4.712 4.470 -0.001 0.000 0.263 110 S C 1.207 175.815 174.600 0.014 0.000 1.287 110 S CA -0.839 57.367 58.200 0.009 0.000 0.990 110 S CB 1.610 64.815 63.200 0.008 0.000 0.950 110 S HN 0.388 nan 8.310 nan 0.000 0.561 111 V N 1.570 121.492 119.914 0.014 0.000 2.407 111 V HA -0.175 3.944 4.120 -0.001 0.000 0.248 111 V C 2.968 179.080 176.094 0.030 0.000 1.055 111 V CA 2.126 64.438 62.300 0.020 0.000 1.049 111 V CB -1.857 29.974 31.823 0.012 0.000 0.662 111 V HN 1.052 nan 8.190 nan 0.000 0.455 112 S N 0.219 115.935 115.700 0.026 0.000 2.371 112 S HA -0.177 4.293 4.470 -0.001 0.000 0.224 112 S C 2.067 176.682 174.600 0.025 0.000 1.029 112 S CA 1.574 59.792 58.200 0.030 0.000 0.978 112 S CB -0.603 62.611 63.200 0.025 0.000 0.833 112 S HN 0.500 nan 8.310 nan 0.000 0.466 113 S N 1.448 117.159 115.700 0.017 0.000 2.400 113 S HA -0.032 4.438 4.470 -0.001 0.000 0.232 113 S C 1.898 176.506 174.600 0.014 0.000 1.025 113 S CA 1.263 59.469 58.200 0.010 0.000 0.993 113 S CB -0.608 62.596 63.200 0.007 0.000 0.808 113 S HN 0.447 nan 8.310 nan 0.000 0.478 114 V N 1.822 121.752 119.914 0.027 0.000 2.358 114 V HA -0.150 3.970 4.120 -0.001 0.000 0.246 114 V C 2.631 178.760 176.094 0.059 0.000 1.047 114 V CA 1.585 63.910 62.300 0.040 0.000 1.035 114 V CB -1.174 30.678 31.823 0.049 0.000 0.658 114 V HN 0.540 nan 8.190 nan 0.000 0.452 115 A N -0.179 122.682 122.820 0.069 0.000 1.933 115 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 115 A C 1.995 179.602 177.584 0.038 0.000 1.175 115 A CA 1.930 54.030 52.037 0.106 0.000 0.628 115 A CB -0.544 18.525 19.000 0.116 0.000 0.814 115 A HN 0.530 nan 8.150 nan 0.000 0.444 116 D N -0.482 119.918 120.400 0.001 0.000 2.084 116 D HA -0.095 4.545 4.640 -0.001 0.000 0.194 116 D C 2.050 178.298 176.300 -0.087 0.000 0.990 116 D CA 1.926 55.896 54.000 -0.050 0.000 0.826 116 D CB -0.752 40.029 40.800 -0.031 0.000 0.971 116 D HN 0.369 nan 8.370 nan 0.000 0.453 117 T N 1.363 115.885 114.554 -0.053 0.000 2.684 117 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 117 T C 2.203 176.838 174.700 -0.108 0.000 1.036 117 T CA 0.611 62.669 62.100 -0.070 0.000 1.148 117 T CB -0.320 68.528 68.868 -0.032 0.000 0.863 117 T HN 0.115 nan 8.240 nan 0.000 0.436 118 L N 0.290 121.494 121.223 -0.031 0.000 2.131 118 L HA -0.059 4.281 4.340 -0.001 0.000 0.210 118 L C 2.855 179.605 176.870 -0.200 0.000 1.092 118 L CA 1.212 56.090 54.840 0.064 0.000 0.759 118 L CB -0.435 41.808 42.059 0.307 0.000 0.903 118 L HN 0.182 nan 8.230 nan 0.000 0.435 119 R N 0.419 120.618 120.500 -0.502 0.000 2.062 119 R HA -0.190 4.150 4.340 -0.001 0.000 0.231 119 R C 2.488 178.460 176.300 -0.548 0.000 1.136 119 R CA 1.439 56.923 56.100 -1.027 0.000 0.948 119 R CB -0.155 29.712 30.300 -0.722 0.000 0.845 119 R HN 0.154 nan 8.270 nan 0.000 0.430 120 R N 0.453 120.757 120.500 -0.327 0.000 2.113 120 R HA -0.177 4.163 4.340 -0.001 0.000 0.244 120 R C 2.226 178.378 176.300 -0.245 0.000 1.142 120 R CA 1.975 57.941 56.100 -0.223 0.000 0.953 120 R CB -0.357 29.848 30.300 -0.159 0.000 0.860 120 R HN 0.293 nan 8.270 nan 0.000 0.438 121 L N -1.260 119.733 121.223 -0.383 0.000 2.072 121 L HA -0.116 4.224 4.340 -0.001 0.000 0.205 121 L C 1.352 177.852 176.870 -0.617 0.000 1.079 121 L CA 1.075 55.549 54.840 -0.610 0.000 0.752 121 L CB -0.076 41.312 42.059 -1.118 0.000 0.906 121 L HN 0.284 nan 8.230 nan 0.000 0.436 122 Y N -1.133 119.142 120.300 -0.041 0.000 2.500 122 Y HA 0.345 4.895 4.550 -0.001 0.000 0.246 122 Y C 1.423 177.445 175.900 0.202 0.000 1.146 122 Y CA -0.689 57.473 58.100 0.103 0.000 1.230 122 Y CB -0.489 38.060 38.460 0.148 0.000 1.214 122 Y HN -0.068 nan 8.280 nan 0.000 0.526 123 G N 0.184 109.013 108.800 0.049 0.000 2.651 123 G HA2 0.435 4.395 3.960 -0.001 0.000 0.260 123 G HA3 0.435 4.395 3.960 -0.001 0.000 0.260 123 G C -0.089 174.883 174.900 0.121 0.000 1.216 123 G CA -0.049 45.095 45.100 0.074 0.000 0.913 123 G HN 0.162 nan 8.290 nan 0.000 0.535 124 S N 0.000 115.774 115.700 0.123 0.000 2.498 124 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 124 S CA 0.000 58.256 58.200 0.094 0.000 1.107 124 S CB 0.000 63.266 63.200 0.109 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517