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 3hhl_1_D DATA FIRST_RESID 2 DATA SEQUENCE TGHIDPTKEV FAQFRANDRE GPIHXLNLVR LRPRAAYPDG RETTGAEAYA DATA SEQUENCE AYGRDSGPVS ERLGGXVVWQ GQFELXLIGP QDEHWDHVFI AEYPSVAAFV DATA SEQUENCE EXIRDPVYRE AVKHRQAAVE DSRLIRLKPL KPG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.630 174.700 -0.117 0.000 1.109 2 T CA 0.000 62.055 62.100 -0.076 0.000 1.349 2 T CB 0.000 68.825 68.868 -0.072 0.000 0.612 3 G N 1.283 110.026 108.800 -0.096 0.000 2.671 3 G HA2 0.582 4.541 3.960 -0.000 0.000 0.275 3 G HA3 0.582 4.541 3.960 -0.000 0.000 0.275 3 G C -0.705 174.090 174.900 -0.174 0.000 1.368 3 G CA -0.715 44.327 45.100 -0.096 0.000 1.044 3 G HN 0.738 nan 8.290 nan 0.000 0.543 4 H N -0.170 118.921 119.070 0.035 0.000 2.552 4 H HA 0.369 4.924 4.556 -0.000 0.000 0.311 4 H C 0.324 175.667 175.328 0.025 0.000 1.071 4 H CA -0.113 55.952 56.048 0.028 0.000 1.307 4 H CB 2.039 31.822 29.762 0.034 0.000 1.416 4 H HN 0.223 nan 8.280 nan 0.000 0.464 5 I N 0.651 121.274 120.570 0.088 0.000 3.673 5 I HA 0.021 4.191 4.170 -0.000 0.000 0.281 5 I C 0.241 176.378 176.117 0.033 0.000 1.182 5 I CA 0.388 61.714 61.300 0.044 0.000 1.391 5 I CB 0.599 38.596 38.000 -0.005 0.000 1.383 5 I HN 0.401 nan 8.210 nan 0.000 0.456 6 D N 1.434 121.852 120.400 0.029 0.000 2.350 6 D HA 0.397 5.037 4.640 -0.000 0.000 0.238 6 D C -2.261 174.062 176.300 0.039 0.000 0.989 6 D CA -1.031 52.977 54.000 0.014 0.000 0.921 6 D CB 1.317 42.105 40.800 -0.019 0.000 1.297 6 D HN -0.033 nan 8.370 nan 0.000 0.490 7 P HA 0.181 nan 4.420 nan 0.000 0.277 7 P C -0.232 177.095 177.300 0.045 0.000 1.240 7 P CA -0.383 62.748 63.100 0.052 0.000 0.798 7 P CB 0.535 32.275 31.700 0.067 0.000 0.979 8 T N -1.960 112.638 114.554 0.073 0.000 2.882 8 T HA 0.188 4.538 4.350 -0.000 0.000 0.287 8 T C 1.335 176.090 174.700 0.093 0.000 1.014 8 T CA -0.609 61.531 62.100 0.066 0.000 1.049 8 T CB 0.955 69.864 68.868 0.068 0.000 1.001 8 T HN 0.525 nan 8.240 nan 0.000 0.525 9 K N 1.199 121.643 120.400 0.074 0.000 2.097 9 K HA -0.149 4.170 4.320 -0.000 0.000 0.206 9 K C 1.689 178.374 176.600 0.142 0.000 1.049 9 K CA 1.446 57.796 56.287 0.105 0.000 0.933 9 K CB -0.224 32.316 32.500 0.067 0.000 0.717 9 K HN 0.760 nan 8.250 nan 0.000 0.442 10 E N 1.285 121.546 120.200 0.102 0.000 2.077 10 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 10 E C 2.250 178.912 176.600 0.103 0.000 0.989 10 E CA 1.422 57.876 56.400 0.089 0.000 0.800 10 E CB -0.224 29.514 29.700 0.063 0.000 0.746 10 E HN 0.150 nan 8.360 nan 0.000 0.452 11 V N 1.092 121.074 119.914 0.114 0.000 2.427 11 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 11 V C 2.025 178.220 176.094 0.167 0.000 1.051 11 V CA 1.381 63.750 62.300 0.115 0.000 1.048 11 V CB -0.512 31.370 31.823 0.099 0.000 0.666 11 V HN 0.158 nan 8.190 nan 0.000 0.456 12 F N 1.404 121.388 119.950 0.056 0.000 2.216 12 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 12 F C 2.228 178.114 175.800 0.143 0.000 1.085 12 F CA 1.041 59.089 58.000 0.081 0.000 1.326 12 F CB -0.355 38.666 39.000 0.035 0.000 1.027 12 F HN 0.088 nan 8.300 nan 0.000 0.497 13 A N -0.260 122.656 122.820 0.160 0.000 1.898 13 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 13 A C 2.137 179.723 177.584 0.004 0.000 1.181 13 A CA 1.680 53.760 52.037 0.072 0.000 0.620 13 A CB -0.790 18.262 19.000 0.087 0.000 0.819 13 A HN 0.527 nan 8.150 nan 0.000 0.442 14 Q N -1.806 118.010 119.800 0.025 0.000 2.135 14 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 14 Q C 1.865 177.846 176.000 -0.033 0.000 0.981 14 Q CA 1.701 57.504 55.803 0.001 0.000 0.856 14 Q CB -0.316 28.436 28.738 0.023 0.000 0.902 14 Q HN 0.775 nan 8.270 nan 0.000 0.425 15 F N 1.142 120.963 119.950 -0.215 0.000 2.075 15 F HA -0.194 4.332 4.527 -0.000 0.000 0.297 15 F C 2.268 177.882 175.800 -0.310 0.000 1.113 15 F CA 1.494 59.316 58.000 -0.298 0.000 1.218 15 F CB 0.010 38.743 39.000 -0.445 0.000 0.984 15 F HN -0.158 nan 8.300 nan 0.000 0.472 16 R N 0.107 120.464 120.500 -0.238 0.000 2.105 16 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 16 R C 2.424 178.611 176.300 -0.188 0.000 1.135 16 R CA 1.189 57.152 56.100 -0.227 0.000 0.967 16 R CB -0.803 29.418 30.300 -0.132 0.000 0.861 16 R HN 0.441 nan 8.270 nan 0.000 0.442 17 A N 1.184 123.921 122.820 -0.139 0.000 1.933 17 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 17 A C 1.217 178.724 177.584 -0.129 0.000 1.175 17 A CA 1.116 53.092 52.037 -0.101 0.000 0.628 17 A CB -0.338 18.622 19.000 -0.066 0.000 0.814 17 A HN 0.208 nan 8.150 nan 0.000 0.444 18 N N 1.371 119.959 118.700 -0.186 0.000 2.868 18 N HA 0.131 4.871 4.740 -0.000 0.000 0.252 18 N C -0.869 174.489 175.510 -0.255 0.000 1.130 18 N CA -0.028 52.904 53.050 -0.196 0.000 1.026 18 N CB 0.296 38.665 38.487 -0.197 0.000 1.335 18 N HN 0.409 nan 8.380 nan 0.000 0.516 19 D N 1.200 121.487 120.400 -0.188 0.000 2.615 19 D HA 0.001 4.641 4.640 -0.000 0.000 0.236 19 D C 0.293 176.513 176.300 -0.133 0.000 1.233 19 D CA -0.510 53.380 54.000 -0.182 0.000 0.829 19 D CB -0.056 40.664 40.800 -0.133 0.000 1.024 19 D HN 0.285 nan 8.370 nan 0.000 0.490 20 R N 0.866 121.288 120.500 -0.131 0.000 2.640 20 R HA 0.077 4.416 4.340 -0.000 0.000 0.270 20 R C -0.060 176.189 176.300 -0.085 0.000 1.024 20 R CA -0.144 55.899 56.100 -0.096 0.000 1.085 20 R CB 0.079 30.325 30.300 -0.092 0.000 0.963 20 R HN 0.241 nan 8.270 nan 0.000 0.426 21 E N 0.743 120.906 120.200 -0.061 0.000 2.384 21 E HA 0.366 4.716 4.350 -0.000 0.000 0.266 21 E C -0.249 176.324 176.600 -0.046 0.000 1.012 21 E CA 0.892 57.264 56.400 -0.045 0.000 0.901 21 E CB 0.380 30.061 29.700 -0.032 0.000 0.967 21 E HN 0.872 nan 8.360 nan 0.000 0.435 22 G N 3.529 112.308 108.800 -0.035 0.000 2.334 22 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.566 22 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.566 22 G C -2.994 171.893 174.900 -0.022 0.000 1.413 22 G CA -1.116 43.964 45.100 -0.033 0.000 0.993 22 G HN 0.459 nan 8.290 nan 0.000 0.642 23 P HA 0.485 nan 4.420 nan 0.000 0.269 23 P C 0.135 177.430 177.300 -0.008 0.000 1.215 23 P CA -0.175 62.941 63.100 0.026 0.000 0.780 23 P CB 0.501 32.210 31.700 0.016 0.000 0.898 24 I N -1.954 118.672 120.570 0.094 0.000 2.509 24 I HA 0.539 4.709 4.170 -0.000 0.000 0.293 24 I C -0.285 176.010 176.117 0.296 0.000 1.020 24 I CA -0.752 60.605 61.300 0.095 0.000 1.088 24 I CB 1.931 39.969 38.000 0.064 0.000 1.267 24 I HN 0.334 nan 8.210 nan 0.000 0.430 28 N N 5.957 124.384 118.700 -0.456 0.000 2.408 28 N HA 0.634 5.373 4.740 -0.000 0.000 0.280 28 N C -1.336 173.883 175.510 -0.486 0.000 1.002 28 N CA -0.464 52.254 53.050 -0.554 0.000 0.907 28 N CB 2.092 39.925 38.487 -1.091 0.000 1.161 28 N HN 0.527 nan 8.380 nan 0.000 0.488 29 L N 2.663 123.576 121.223 -0.517 0.000 2.316 29 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 29 L C -0.605 175.919 176.870 -0.577 0.000 1.006 29 L CA -0.874 53.477 54.840 -0.815 0.000 0.836 29 L CB 1.593 42.671 42.059 -1.636 0.000 1.221 29 L HN 0.081 nan 8.230 nan 0.000 0.418 30 V N 3.382 123.238 119.914 -0.097 0.000 2.444 30 V HA 0.442 4.562 4.120 -0.000 0.000 0.294 30 V C -0.090 176.155 176.094 0.251 0.000 1.022 30 V CA -0.633 61.732 62.300 0.108 0.000 0.850 30 V CB 1.976 33.821 31.823 0.037 0.000 0.992 30 V HN 0.692 nan 8.190 nan 0.000 0.426 31 R N 4.723 125.394 120.500 0.284 0.000 2.229 31 R HA 0.635 4.975 4.340 -0.000 0.000 0.332 31 R C -1.089 175.185 176.300 -0.043 0.000 0.989 31 R CA -0.549 55.549 56.100 -0.003 0.000 0.842 31 R CB 0.831 30.985 30.300 -0.243 0.000 1.119 31 R HN 0.707 nan 8.270 nan 0.000 0.456 32 L N 5.104 126.280 121.223 -0.078 0.000 2.375 32 L HA 0.430 4.770 4.340 -0.000 0.000 0.271 32 L C 0.727 177.582 176.870 -0.024 0.000 1.107 32 L CA -0.726 54.089 54.840 -0.041 0.000 0.806 32 L CB 1.076 43.107 42.059 -0.046 0.000 1.146 32 L HN 0.590 nan 8.230 nan 0.000 0.447 33 R N 2.071 122.569 120.500 -0.004 0.000 2.490 33 R HA 0.288 4.628 4.340 -0.000 0.000 0.278 33 R C -2.259 174.049 176.300 0.014 0.000 1.069 33 R CA -1.472 54.627 56.100 -0.003 0.000 1.080 33 R CB 0.479 30.775 30.300 -0.008 0.000 1.030 33 R HN 0.272 nan 8.270 nan 0.000 0.491 34 P HA -0.166 nan 4.420 nan 0.000 0.214 34 P C 0.197 177.517 177.300 0.034 0.000 1.163 34 P CA 1.915 65.028 63.100 0.021 0.000 0.883 34 P CB 0.070 31.779 31.700 0.014 0.000 0.788 35 R N -0.138 120.381 120.500 0.032 0.000 2.338 35 R HA 0.730 5.069 4.340 -0.000 0.000 0.317 35 R C 0.093 176.423 176.300 0.051 0.000 0.968 35 R CA -0.401 55.727 56.100 0.048 0.000 0.849 35 R CB -0.217 30.108 30.300 0.042 0.000 1.128 35 R HN 0.248 nan 8.270 nan 0.000 0.448 36 A N 1.410 124.281 122.820 0.085 0.000 2.520 36 A HA 0.515 4.835 4.320 -0.000 0.000 0.245 36 A C 0.905 178.523 177.584 0.057 0.000 1.072 36 A CA 0.438 52.515 52.037 0.067 0.000 0.761 36 A CB 0.056 19.163 19.000 0.180 0.000 1.004 36 A HN 1.940 nan 8.150 nan 0.000 0.499 37 A N 3.567 126.354 122.820 -0.055 0.000 3.000 37 A HA 0.550 4.870 4.320 -0.000 0.000 0.315 37 A C -0.449 177.076 177.584 -0.099 0.000 1.434 37 A CA -0.386 51.629 52.037 -0.037 0.000 1.108 37 A CB -0.518 18.453 19.000 -0.048 0.000 1.171 37 A HN 0.693 nan 8.150 nan 0.000 0.524 38 Y N 1.063 121.363 120.300 -0.001 0.000 2.326 38 Y HA 0.270 4.820 4.550 -0.000 0.000 0.333 38 Y C -1.056 174.831 175.900 -0.020 0.000 1.240 38 Y CA -1.238 56.852 58.100 -0.016 0.000 1.365 38 Y CB 0.551 39.005 38.460 -0.010 0.000 1.289 38 Y HN 0.447 nan 8.280 nan 0.000 0.548 39 P HA -0.110 nan 4.420 nan 0.000 0.215 39 P C -0.366 176.972 177.300 0.063 0.000 1.157 39 P CA 1.166 64.305 63.100 0.065 0.000 0.859 39 P CB -0.056 31.666 31.700 0.037 0.000 0.786 40 D N -0.232 120.209 120.400 0.068 0.000 2.400 40 D HA -0.006 4.633 4.640 -0.000 0.000 0.238 40 D C 1.316 177.647 176.300 0.052 0.000 1.157 40 D CA 0.344 54.363 54.000 0.032 0.000 0.889 40 D CB 0.277 41.073 40.800 -0.007 0.000 1.199 40 D HN 0.067 nan 8.370 nan 0.000 0.436 41 G N 1.188 110.005 108.800 0.027 0.000 2.848 41 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.208 41 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.208 41 G C 0.927 175.853 174.900 0.043 0.000 1.152 41 G CA 0.010 45.133 45.100 0.039 0.000 0.789 41 G HN 0.774 nan 8.290 nan 0.000 0.531 42 R N 0.336 120.840 120.500 0.007 0.000 2.587 42 R HA 0.027 4.367 4.340 -0.000 0.000 0.268 42 R C -0.716 175.604 176.300 0.032 0.000 0.978 42 R CA 0.182 56.261 56.100 -0.034 0.000 1.097 42 R CB 0.325 30.520 30.300 -0.174 0.000 0.917 42 R HN 0.082 nan 8.270 nan 0.000 0.414 43 E N 1.913 122.126 120.200 0.022 0.000 2.092 43 E HA 0.229 4.579 4.350 -0.000 0.000 0.271 43 E C -1.380 175.254 176.600 0.056 0.000 0.919 43 E CA -0.354 56.076 56.400 0.050 0.000 0.760 43 E CB 1.630 31.349 29.700 0.032 0.000 1.106 43 E HN 0.665 nan 8.360 nan 0.000 0.408 44 T N 2.045 116.661 114.554 0.104 0.000 2.802 44 T HA 0.396 4.746 4.350 -0.000 0.000 0.311 44 T C -0.882 173.894 174.700 0.128 0.000 1.405 44 T CA -0.393 61.773 62.100 0.110 0.000 1.016 44 T CB 0.954 69.897 68.868 0.124 0.000 1.352 44 T HN 0.521 nan 8.240 nan 0.000 0.498 45 T N 0.203 114.822 114.554 0.108 0.000 2.899 45 T HA 0.435 4.785 4.350 -0.000 0.000 0.295 45 T C 1.774 176.550 174.700 0.126 0.000 1.033 45 T CA 0.186 62.344 62.100 0.097 0.000 1.084 45 T CB 0.794 69.708 68.868 0.077 0.000 0.979 45 T HN 0.798 nan 8.240 nan 0.000 0.532 46 G N 0.847 109.708 108.800 0.102 0.000 2.469 46 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.219 46 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.219 46 G C 1.736 176.738 174.900 0.170 0.000 1.150 46 G CA 0.816 45.984 45.100 0.114 0.000 0.763 46 G HN 1.113 nan 8.290 nan 0.000 0.561 47 A N 0.859 123.768 122.820 0.148 0.000 1.877 47 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 47 A C 2.170 179.875 177.584 0.201 0.000 1.186 47 A CA 1.966 54.118 52.037 0.192 0.000 0.620 47 A CB -0.450 18.631 19.000 0.134 0.000 0.822 47 A HN 0.463 nan 8.150 nan 0.000 0.443 48 E N -0.331 119.959 120.200 0.150 0.000 2.085 48 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 48 E C 2.289 178.976 176.600 0.146 0.000 0.994 48 E CA 1.020 57.495 56.400 0.124 0.000 0.801 48 E CB -0.284 29.476 29.700 0.099 0.000 0.743 48 E HN 0.630 nan 8.360 nan 0.000 0.453 49 A N 0.487 123.434 122.820 0.213 0.000 1.898 49 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 49 A C 1.983 179.701 177.584 0.223 0.000 1.181 49 A CA 1.104 53.300 52.037 0.266 0.000 0.620 49 A CB -0.699 18.471 19.000 0.283 0.000 0.819 49 A HN 0.366 nan 8.150 nan 0.000 0.442 50 Y N 0.495 120.883 120.300 0.145 0.000 2.181 50 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 50 Y C 2.682 178.668 175.900 0.143 0.000 1.146 50 Y CA 1.191 59.402 58.100 0.185 0.000 1.164 50 Y CB -0.288 38.302 38.460 0.216 0.000 0.982 50 Y HN 0.336 nan 8.280 nan 0.000 0.515 51 A N 0.372 123.290 122.820 0.162 0.000 1.883 51 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 51 A C 2.408 179.935 177.584 -0.095 0.000 1.186 51 A CA 2.108 54.158 52.037 0.022 0.000 0.624 51 A CB -1.546 17.482 19.000 0.045 0.000 0.822 51 A HN 0.576 nan 8.150 nan 0.000 0.444 52 A N -1.365 121.380 122.820 -0.126 0.000 1.908 52 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 52 A C 2.141 179.551 177.584 -0.289 0.000 1.181 52 A CA 1.842 53.692 52.037 -0.312 0.000 0.627 52 A CB -0.925 17.700 19.000 -0.626 0.000 0.818 52 A HN 0.826 nan 8.150 nan 0.000 0.445 53 Y N 1.001 121.118 120.300 -0.304 0.000 2.081 53 Y HA -0.169 4.381 4.550 -0.000 0.000 0.280 53 Y C 2.431 178.175 175.900 -0.260 0.000 1.163 53 Y CA 1.640 59.598 58.100 -0.236 0.000 1.135 53 Y CB -1.044 37.227 38.460 -0.315 0.000 0.970 53 Y HN 0.199 nan 8.280 nan 0.000 0.498 54 G N 0.024 108.500 108.800 -0.540 0.000 2.480 54 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.216 54 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.216 54 G C 1.849 176.546 174.900 -0.338 0.000 1.200 54 G CA 1.128 45.913 45.100 -0.525 0.000 0.782 54 G HN 0.433 nan 8.290 nan 0.000 0.554 55 R N 0.150 120.507 120.500 -0.238 0.000 2.133 55 R HA -0.153 4.187 4.340 -0.000 0.000 0.245 55 R C 1.986 178.193 176.300 -0.156 0.000 1.137 55 R CA 2.236 58.235 56.100 -0.169 0.000 0.947 55 R CB -0.203 30.009 30.300 -0.147 0.000 0.865 55 R HN 0.287 nan 8.270 nan 0.000 0.437 56 D N -1.413 118.887 120.400 -0.167 0.000 2.305 56 D HA -0.034 4.606 4.640 -0.000 0.000 0.206 56 D C 1.700 177.935 176.300 -0.108 0.000 0.974 56 D CA 1.229 55.166 54.000 -0.105 0.000 0.871 56 D CB 0.287 41.060 40.800 -0.045 0.000 0.947 56 D HN 0.335 nan 8.370 nan 0.000 0.516 57 S N -0.555 115.018 115.700 -0.212 0.000 2.486 57 S HA 0.110 4.580 4.470 -0.000 0.000 0.220 57 S C 2.175 176.722 174.600 -0.089 0.000 1.011 57 S CA 0.500 58.619 58.200 -0.135 0.000 0.921 57 S CB -0.211 62.805 63.200 -0.307 0.000 0.785 57 S HN 0.158 nan 8.310 nan 0.000 0.517 58 G N 3.394 112.102 108.800 -0.154 0.000 2.529 58 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 58 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 58 G C -0.663 174.204 174.900 -0.055 0.000 1.177 58 G CA 1.306 46.339 45.100 -0.112 0.000 0.773 58 G HN 0.533 nan 8.290 nan 0.000 0.573 59 P HA 0.004 nan 4.420 nan 0.000 0.218 59 P C 2.054 179.354 177.300 0.001 0.000 1.149 59 P CA 0.675 63.763 63.100 -0.021 0.000 0.817 59 P CB -0.043 31.646 31.700 -0.019 0.000 0.785 60 V N -0.590 119.335 119.914 0.017 0.000 2.307 60 V HA -0.195 3.924 4.120 -0.000 0.000 0.245 60 V C 2.594 178.706 176.094 0.030 0.000 1.045 60 V CA 2.308 64.627 62.300 0.033 0.000 1.024 60 V CB -1.482 30.385 31.823 0.073 0.000 0.651 60 V HN 0.197 nan 8.190 nan 0.000 0.449 61 S N -0.602 115.122 115.700 0.039 0.000 2.356 61 S HA -0.283 4.187 4.470 -0.000 0.000 0.223 61 S C 2.096 176.724 174.600 0.046 0.000 1.032 61 S CA 2.159 60.405 58.200 0.076 0.000 1.005 61 S CB -0.229 63.015 63.200 0.074 0.000 0.867 61 S HN 0.712 nan 8.310 nan 0.000 0.449 62 E N 0.531 120.735 120.200 0.007 0.000 2.077 62 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 62 E C 2.391 178.997 176.600 0.010 0.000 0.989 62 E CA 0.948 57.344 56.400 -0.006 0.000 0.800 62 E CB -0.166 29.522 29.700 -0.020 0.000 0.746 62 E HN 0.388 nan 8.360 nan 0.000 0.452 63 R N 0.066 120.575 120.500 0.015 0.000 2.096 63 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 63 R C 1.729 178.049 176.300 0.033 0.000 1.127 63 R CA 1.122 57.234 56.100 0.019 0.000 0.968 63 R CB -0.062 30.249 30.300 0.017 0.000 0.861 63 R HN 0.252 nan 8.270 nan 0.000 0.440 64 L N -0.678 120.575 121.223 0.051 0.000 2.653 64 L HA 0.261 4.600 4.340 -0.000 0.000 0.231 64 L C 1.026 177.962 176.870 0.111 0.000 1.153 64 L CA 0.431 55.317 54.840 0.077 0.000 0.933 64 L CB 0.892 43.000 42.059 0.081 0.000 1.175 64 L HN 0.519 nan 8.230 nan 0.000 0.473 65 G N -0.621 108.225 108.800 0.076 0.000 2.176 65 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.232 65 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.232 65 G C 0.666 175.570 174.900 0.006 0.000 0.986 65 G CA -0.283 44.853 45.100 0.061 0.000 0.643 65 G HN 0.499 nan 8.290 nan 0.000 0.522 69 V N 0.920 120.850 119.914 0.027 0.000 3.471 69 V HA 0.472 4.592 4.120 -0.000 0.000 0.258 69 V C 0.127 176.324 176.094 0.172 0.000 1.192 69 V CA 0.762 63.087 62.300 0.041 0.000 1.116 69 V CB 0.325 32.120 31.823 -0.047 0.000 0.792 69 V HN 0.908 nan 8.190 nan 0.000 0.459 70 W N 0.366 121.665 121.300 -0.002 0.000 3.363 70 W HA 0.663 5.322 4.660 -0.000 0.000 0.306 70 W C -1.409 175.171 176.519 0.101 0.000 1.253 70 W CA -0.413 56.952 57.345 0.034 0.000 1.195 70 W CB 1.382 30.853 29.460 0.018 0.000 1.366 70 W HN 0.080 nan 8.180 nan 0.000 0.551 71 Q N 3.313 122.546 119.800 -0.945 0.000 2.353 71 Q HA 0.654 4.994 4.340 -0.000 0.000 0.275 71 Q C -1.076 174.214 176.000 -1.183 0.000 1.029 71 Q CA -0.716 54.540 55.803 -0.912 0.000 0.848 71 Q CB 2.322 30.857 28.738 -0.338 0.000 1.390 71 Q HN 0.837 nan 8.270 nan 0.000 0.401 72 G N 1.685 109.930 108.800 -0.925 0.000 2.659 72 G HA2 0.354 4.314 3.960 -0.000 0.000 0.296 72 G HA3 0.354 4.314 3.960 -0.000 0.000 0.296 72 G C -1.800 173.046 174.900 -0.090 0.000 1.369 72 G CA -0.534 44.308 45.100 -0.430 0.000 0.937 72 G HN 0.521 nan 8.290 nan 0.000 0.485 73 Q N 1.022 120.826 119.800 0.007 0.000 2.279 73 Q HA 0.369 4.709 4.340 -0.000 0.000 0.256 73 Q C -0.869 175.235 176.000 0.174 0.000 0.937 73 Q CA -0.742 55.121 55.803 0.100 0.000 0.933 73 Q CB 0.884 29.664 28.738 0.069 0.000 1.189 73 Q HN 0.432 nan 8.270 nan 0.000 0.417 74 F N 4.156 124.162 119.950 0.094 0.000 2.538 74 F HA 0.015 4.542 4.527 -0.000 0.000 0.371 74 F C 0.361 176.215 175.800 0.091 0.000 1.087 74 F CA 0.892 58.970 58.000 0.130 0.000 1.250 74 F CB 0.738 39.843 39.000 0.174 0.000 1.110 74 F HN 0.767 nan 8.300 nan 0.000 0.570 75 E N 3.954 123.870 120.200 -0.473 0.000 2.391 75 E HA 0.217 4.567 4.350 -0.000 0.000 0.206 75 E C -0.820 175.476 176.600 -0.507 0.000 0.851 75 E CA -0.010 56.192 56.400 -0.330 0.000 1.059 75 E CB 0.817 30.425 29.700 -0.153 0.000 1.065 75 E HN 0.533 nan 8.360 nan 0.000 0.512 79 I N 1.004 121.601 120.570 0.046 0.000 2.436 79 I HA 0.718 4.888 4.170 -0.000 0.000 0.289 79 I C 0.283 176.442 176.117 0.070 0.000 1.010 79 I CA -0.091 61.238 61.300 0.048 0.000 1.098 79 I CB 1.431 39.454 38.000 0.039 0.000 1.266 79 I HN 0.337 nan 8.210 nan 0.000 0.434 80 G N 6.455 115.294 108.800 0.064 0.000 2.361 80 G HA2 0.095 4.055 3.960 -0.000 0.000 0.331 80 G HA3 0.095 4.055 3.960 -0.000 0.000 0.331 80 G C -3.224 171.714 174.900 0.063 0.000 1.324 80 G CA -0.997 44.148 45.100 0.075 0.000 0.984 80 G HN 0.423 nan 8.290 nan 0.000 0.586 81 P HA 0.346 nan 4.420 nan 0.000 0.279 81 P C 0.273 177.596 177.300 0.038 0.000 1.239 81 P CA -0.277 62.845 63.100 0.037 0.000 0.789 81 P CB 1.291 33.006 31.700 0.023 0.000 0.933 82 Q N 1.516 121.336 119.800 0.032 0.000 2.297 82 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 82 Q C 1.118 177.130 176.000 0.020 0.000 0.962 82 Q CA 1.576 57.402 55.803 0.039 0.000 0.879 82 Q CB -0.542 28.214 28.738 0.030 0.000 0.947 82 Q HN 0.699 nan 8.270 nan 0.000 0.462 83 D N -0.124 120.273 120.400 -0.005 0.000 2.350 83 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 83 D C 0.055 176.290 176.300 -0.107 0.000 0.968 83 D CA 0.407 54.390 54.000 -0.029 0.000 0.894 83 D CB -0.094 40.683 40.800 -0.037 0.000 0.909 83 D HN 0.123 nan 8.370 nan 0.000 0.520 84 E N 0.892 121.012 120.200 -0.133 0.000 2.194 84 E HA 0.172 4.522 4.350 -0.000 0.000 0.284 84 E C -0.258 176.097 176.600 -0.409 0.000 1.035 84 E CA -0.427 55.759 56.400 -0.355 0.000 0.836 84 E CB 0.424 30.013 29.700 -0.184 0.000 1.070 84 E HN 0.466 nan 8.360 nan 0.000 0.401 85 H N 1.747 120.231 119.070 -0.978 0.000 3.046 85 H HA 0.317 4.872 4.556 -0.000 0.000 0.361 85 H C -1.645 172.831 175.328 -1.421 0.000 1.235 85 H CA -1.078 54.246 56.048 -1.207 0.000 1.146 85 H CB 0.575 29.878 29.762 -0.764 0.000 1.859 85 H HN 0.468 nan 8.280 nan 0.000 0.548 86 W N 1.531 122.244 121.300 -0.980 0.000 2.936 86 W HA 0.335 4.995 4.660 -0.000 0.000 0.338 86 W C 0.158 176.444 176.519 -0.387 0.000 1.121 86 W CA -0.568 56.463 57.345 -0.523 0.000 1.209 86 W CB 2.040 31.343 29.460 -0.261 0.000 1.420 86 W HN 0.567 nan 8.180 nan 0.000 0.516 87 D N -0.347 120.038 120.400 -0.025 0.000 2.323 87 D HA -0.003 4.637 4.640 -0.000 0.000 0.218 87 D C 0.032 176.141 176.300 -0.319 0.000 0.973 87 D CA 1.182 55.058 54.000 -0.206 0.000 0.890 87 D CB 0.473 41.065 40.800 -0.347 0.000 1.011 87 D HN 0.237 nan 8.370 nan 0.000 0.499 88 H N -0.100 119.023 119.070 0.089 0.000 2.589 88 H HA 0.480 5.036 4.556 -0.000 0.000 0.351 88 H C -0.711 174.727 175.328 0.183 0.000 1.074 88 H CA -0.483 55.647 56.048 0.138 0.000 1.203 88 H CB 2.167 31.985 29.762 0.092 0.000 1.558 88 H HN -0.291 nan 8.280 nan 0.000 0.522 89 V N 5.618 125.738 119.914 0.344 0.000 2.524 89 V HA 0.405 4.525 4.120 -0.000 0.000 0.297 89 V C -0.858 175.364 176.094 0.215 0.000 1.035 89 V CA -0.813 61.606 62.300 0.199 0.000 0.867 89 V CB 0.875 32.836 31.823 0.231 0.000 1.004 89 V HN 0.669 nan 8.190 nan 0.000 0.426 90 F N 3.159 123.172 119.950 0.107 0.000 2.741 90 F HA 0.830 5.357 4.527 -0.000 0.000 0.313 90 F C -1.458 174.506 175.800 0.274 0.000 1.153 90 F CA -1.427 56.630 58.000 0.096 0.000 0.931 90 F CB 1.523 40.526 39.000 0.005 0.000 1.335 90 F HN 0.234 nan 8.300 nan 0.000 0.460 91 I N 2.076 122.936 120.570 0.483 0.000 2.406 91 I HA 0.697 4.866 4.170 -0.000 0.000 0.290 91 I C -0.534 175.737 176.117 0.256 0.000 0.999 91 I CA -1.061 60.395 61.300 0.259 0.000 1.124 91 I CB 1.789 39.893 38.000 0.173 0.000 1.289 91 I HN 0.943 nan 8.210 nan 0.000 0.441 92 A N 5.612 128.574 122.820 0.236 0.000 2.304 92 A HA 0.567 4.887 4.320 -0.000 0.000 0.323 92 A C -0.478 177.118 177.584 0.020 0.000 1.195 92 A CA -0.477 51.650 52.037 0.150 0.000 0.826 92 A CB 1.040 20.234 19.000 0.324 0.000 1.184 92 A HN 0.772 nan 8.150 nan 0.000 0.496 93 E N 1.735 121.851 120.200 -0.140 0.000 2.204 93 E HA 0.591 4.941 4.350 -0.000 0.000 0.276 93 E C -1.718 174.759 176.600 -0.206 0.000 0.974 93 E CA -0.331 56.081 56.400 0.019 0.000 0.815 93 E CB 0.817 30.560 29.700 0.071 0.000 1.119 93 E HN 0.599 nan 8.360 nan 0.000 0.393 94 Y N 2.744 123.173 120.300 0.215 0.000 2.536 94 Y HA 0.324 4.874 4.550 -0.000 0.000 0.347 94 Y C -1.722 174.263 175.900 0.142 0.000 1.000 94 Y CA -2.204 56.009 58.100 0.188 0.000 1.051 94 Y CB 1.934 40.553 38.460 0.265 0.000 1.259 94 Y HN 0.489 nan 8.280 nan 0.000 0.468 95 P HA 0.034 nan 4.420 nan 0.000 0.240 95 P C -0.343 177.029 177.300 0.120 0.000 1.190 95 P CA 0.688 63.875 63.100 0.146 0.000 0.781 95 P CB 0.680 32.445 31.700 0.108 0.000 0.931 96 S N -2.918 112.875 115.700 0.154 0.000 2.588 96 S HA 0.287 4.757 4.470 -0.000 0.000 0.269 96 S C 0.651 175.307 174.600 0.094 0.000 1.157 96 S CA -0.700 57.549 58.200 0.083 0.000 0.824 96 S CB 1.139 64.374 63.200 0.059 0.000 1.126 96 S HN -0.249 nan 8.310 nan 0.000 0.464 97 V N 1.463 121.365 119.914 -0.020 0.000 2.407 97 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 97 V C 2.986 179.134 176.094 0.091 0.000 1.055 97 V CA 2.571 64.826 62.300 -0.075 0.000 1.049 97 V CB -1.502 30.120 31.823 -0.335 0.000 0.662 97 V HN 1.030 nan 8.190 nan 0.000 0.455 98 A N -0.124 122.730 122.820 0.056 0.000 1.972 98 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 98 A C 2.408 180.059 177.584 0.112 0.000 1.169 98 A CA 1.886 53.969 52.037 0.078 0.000 0.635 98 A CB -0.607 18.419 19.000 0.044 0.000 0.810 98 A HN 0.563 nan 8.150 nan 0.000 0.446 99 A N -1.270 121.631 122.820 0.136 0.000 1.898 99 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 99 A C 2.023 179.677 177.584 0.117 0.000 1.181 99 A CA 1.492 53.617 52.037 0.147 0.000 0.620 99 A CB -0.662 18.468 19.000 0.216 0.000 0.819 99 A HN 0.616 nan 8.150 nan 0.000 0.442 100 F N 0.508 120.440 119.950 -0.030 0.000 2.146 100 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 100 F C 2.224 177.992 175.800 -0.053 0.000 1.096 100 F CA 1.785 59.662 58.000 -0.204 0.000 1.275 100 F CB -0.089 38.808 39.000 -0.172 0.000 1.008 100 F HN 0.029 nan 8.300 nan 0.000 0.480 101 V N -0.081 119.984 119.914 0.252 0.000 2.427 101 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 101 V C 1.362 177.477 176.094 0.036 0.000 1.051 101 V CA 1.183 63.624 62.300 0.236 0.000 1.048 101 V CB -0.619 31.377 31.823 0.287 0.000 0.666 101 V HN 0.152 nan 8.190 nan 0.000 0.456 105 R N 1.524 121.970 120.500 -0.090 0.000 2.280 105 R HA 0.208 4.548 4.340 -0.000 0.000 0.195 105 R C 0.329 176.640 176.300 0.017 0.000 0.935 105 R CA 0.200 56.293 56.100 -0.011 0.000 1.033 105 R CB -0.040 30.266 30.300 0.010 0.000 0.964 105 R HN 0.428 nan 8.270 nan 0.000 0.489 106 D N 1.937 122.348 120.400 0.018 0.000 2.450 106 D HA -0.016 4.624 4.640 -0.000 0.000 0.247 106 D C -1.446 174.904 176.300 0.083 0.000 1.162 106 D CA -1.501 52.529 54.000 0.050 0.000 0.879 106 D CB 1.455 42.287 40.800 0.053 0.000 1.163 106 D HN -0.040 nan 8.370 nan 0.000 0.472 107 P HA -0.164 nan 4.420 nan 0.000 0.215 107 P C 1.680 179.011 177.300 0.051 0.000 1.153 107 P CA 0.646 63.772 63.100 0.044 0.000 0.853 107 P CB 0.255 31.972 31.700 0.028 0.000 0.788 108 V N -1.013 118.936 119.914 0.058 0.000 2.407 108 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 108 V C 2.621 178.759 176.094 0.074 0.000 1.055 108 V CA 1.802 64.134 62.300 0.054 0.000 1.049 108 V CB -1.542 30.309 31.823 0.047 0.000 0.662 108 V HN 0.001 nan 8.190 nan 0.000 0.455 109 Y N 1.198 121.496 120.300 -0.003 0.000 2.200 109 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 109 Y C 2.708 178.622 175.900 0.024 0.000 1.137 109 Y CA 1.612 59.716 58.100 0.006 0.000 1.163 109 Y CB -0.174 38.270 38.460 -0.026 0.000 0.988 109 Y HN 0.069 nan 8.280 nan 0.000 0.518 110 R N 0.034 120.601 120.500 0.110 0.000 2.159 110 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 110 R C 1.995 178.255 176.300 -0.067 0.000 1.131 110 R CA 1.380 57.488 56.100 0.013 0.000 0.982 110 R CB -0.132 30.192 30.300 0.040 0.000 0.868 110 R HN 0.372 nan 8.270 nan 0.000 0.453 111 E N 0.404 120.576 120.200 -0.047 0.000 2.051 111 E HA -0.059 4.291 4.350 -0.000 0.000 0.189 111 E C 2.050 178.616 176.600 -0.057 0.000 0.979 111 E CA 1.202 57.572 56.400 -0.050 0.000 0.803 111 E CB -0.277 29.417 29.700 -0.009 0.000 0.761 111 E HN 0.295 nan 8.360 nan 0.000 0.451 112 A N 1.119 123.913 122.820 -0.042 0.000 1.940 112 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 112 A C 2.479 180.122 177.584 0.098 0.000 1.176 112 A CA 1.565 53.650 52.037 0.080 0.000 0.631 112 A CB -0.775 18.200 19.000 -0.041 0.000 0.814 112 A HN 0.176 nan 8.150 nan 0.000 0.446 113 V N -0.001 119.788 119.914 -0.208 0.000 2.759 113 V HA -0.213 3.907 4.120 -0.000 0.000 0.256 113 V C 2.205 178.150 176.094 -0.248 0.000 1.080 113 V CA 2.286 64.397 62.300 -0.314 0.000 1.101 113 V CB -0.626 30.930 31.823 -0.445 0.000 0.698 113 V HN 0.624 nan 8.190 nan 0.000 0.477 114 K N -0.939 119.342 120.400 -0.199 0.000 2.160 114 K HA -0.211 4.108 4.320 -0.000 0.000 0.206 114 K C 1.987 178.428 176.600 -0.265 0.000 1.047 114 K CA 1.788 57.942 56.287 -0.221 0.000 0.930 114 K CB -0.334 32.041 32.500 -0.208 0.000 0.720 114 K HN 0.618 nan 8.250 nan 0.000 0.450 115 H N 0.172 119.207 119.070 -0.059 0.000 2.353 115 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 115 H C 2.242 177.449 175.328 -0.202 0.000 1.090 115 H CA 1.208 57.223 56.048 -0.055 0.000 1.327 115 H CB -0.064 29.761 29.762 0.105 0.000 1.383 115 H HN 0.187 nan 8.280 nan 0.000 0.508 116 R N 1.179 121.530 120.500 -0.248 0.000 2.091 116 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 116 R C 2.192 178.361 176.300 -0.218 0.000 1.136 116 R CA 1.390 57.248 56.100 -0.404 0.000 0.959 116 R CB 0.058 29.747 30.300 -1.019 0.000 0.856 116 R HN 0.441 nan 8.270 nan 0.000 0.437 117 Q N -0.688 118.968 119.800 -0.240 0.000 2.124 117 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 117 Q C 1.995 177.871 176.000 -0.207 0.000 0.977 117 Q CA 1.628 57.319 55.803 -0.188 0.000 0.850 117 Q CB -0.047 28.585 28.738 -0.177 0.000 0.901 117 Q HN 0.403 nan 8.270 nan 0.000 0.429 118 A N 0.462 123.083 122.820 -0.333 0.000 2.014 118 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 118 A C 2.101 179.531 177.584 -0.257 0.000 1.163 118 A CA 1.255 53.012 52.037 -0.466 0.000 0.652 118 A CB -0.285 17.960 19.000 -1.258 0.000 0.808 118 A HN 0.362 nan 8.150 nan 0.000 0.449 119 A N -0.800 121.944 122.820 -0.126 0.000 1.984 119 A HA 0.399 4.719 4.320 -0.000 0.000 0.214 119 A C 0.823 178.429 177.584 0.037 0.000 1.173 119 A CA 0.528 52.580 52.037 0.025 0.000 0.673 119 A CB -0.169 18.947 19.000 0.193 0.000 0.830 119 A HN 0.248 nan 8.150 nan 0.000 0.453 120 V N 0.906 120.832 119.914 0.020 0.000 2.432 120 V HA 0.143 4.263 4.120 -0.000 0.000 0.275 120 V C 1.105 177.203 176.094 0.006 0.000 1.043 120 V CA -0.075 62.246 62.300 0.035 0.000 0.925 120 V CB 1.264 33.124 31.823 0.061 0.000 0.985 120 V HN 0.687 nan 8.190 nan 0.000 0.466 121 E N 2.726 122.929 120.200 0.004 0.000 2.075 121 E HA 0.005 4.355 4.350 -0.000 0.000 0.190 121 E C 0.121 176.724 176.600 0.006 0.000 0.969 121 E CA 0.658 57.049 56.400 -0.014 0.000 0.815 121 E CB 0.490 30.165 29.700 -0.042 0.000 0.776 121 E HN 0.832 nan 8.360 nan 0.000 0.457 122 D N -1.008 119.424 120.400 0.053 0.000 2.623 122 D HA 0.297 4.936 4.640 -0.000 0.000 0.241 122 D C -1.713 174.753 176.300 0.276 0.000 1.241 122 D CA -0.333 53.753 54.000 0.143 0.000 0.788 122 D CB 1.942 42.806 40.800 0.106 0.000 1.413 122 D HN 0.096 nan 8.370 nan 0.000 0.429 123 S N 1.063 116.934 115.700 0.284 0.000 2.587 123 S HA 0.808 5.278 4.470 -0.000 0.000 0.269 123 S C -1.529 173.062 174.600 -0.014 0.000 1.154 123 S CA -1.117 57.163 58.200 0.134 0.000 0.824 123 S CB 1.870 65.113 63.200 0.072 0.000 1.118 123 S HN 0.395 nan 8.310 nan 0.000 0.462 124 R N 0.151 120.496 120.500 -0.258 0.000 2.686 124 R HA 0.686 5.025 4.340 -0.000 0.000 0.286 124 R C -1.803 174.379 176.300 -0.197 0.000 0.969 124 R CA -0.776 55.191 56.100 -0.222 0.000 0.898 124 R CB 1.513 31.632 30.300 -0.301 0.000 1.183 124 R HN 0.700 nan 8.270 nan 0.000 0.456 125 L N 3.881 125.032 121.223 -0.119 0.000 2.377 125 L HA 0.533 4.873 4.340 -0.000 0.000 0.270 125 L C -1.085 175.735 176.870 -0.083 0.000 0.991 125 L CA -0.222 54.562 54.840 -0.093 0.000 0.851 125 L CB 1.006 43.048 42.059 -0.029 0.000 1.218 125 L HN 0.558 nan 8.230 nan 0.000 0.420 126 I N 4.495 125.012 120.570 -0.088 0.000 2.354 126 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 126 I C 0.103 176.204 176.117 -0.027 0.000 0.989 126 I CA -0.684 60.580 61.300 -0.060 0.000 1.188 126 I CB 1.506 39.464 38.000 -0.071 0.000 1.342 126 I HN 0.553 nan 8.210 nan 0.000 0.457 127 R N 6.881 127.377 120.500 -0.006 0.000 2.254 127 R HA 0.671 5.011 4.340 -0.000 0.000 0.318 127 R C -1.622 174.680 176.300 0.003 0.000 1.031 127 R CA -0.416 55.696 56.100 0.020 0.000 0.905 127 R CB 0.718 31.058 30.300 0.065 0.000 1.050 127 R HN 0.551 nan 8.270 nan 0.000 0.456 128 L N 3.196 124.430 121.223 0.018 0.000 2.388 128 L HA 0.457 4.797 4.340 -0.000 0.000 0.264 128 L C -0.419 176.425 176.870 -0.043 0.000 0.998 128 L CA -0.736 54.099 54.840 -0.008 0.000 0.817 128 L CB 1.896 43.962 42.059 0.011 0.000 1.338 128 L HN 0.478 nan 8.230 nan 0.000 0.414 129 K N 2.561 122.913 120.400 -0.080 0.000 2.276 129 K HA 0.422 4.742 4.320 -0.000 0.000 0.285 129 K C -2.377 174.123 176.600 -0.167 0.000 1.062 129 K CA -1.509 54.703 56.287 -0.125 0.000 0.918 129 K CB 1.041 33.479 32.500 -0.102 0.000 1.055 129 K HN 0.255 nan 8.250 nan 0.000 0.477 130 P HA 0.029 nan 4.420 nan 0.000 0.265 130 P C -0.905 176.302 177.300 -0.155 0.000 1.193 130 P CA 0.101 63.013 63.100 -0.313 0.000 0.765 130 P CB 0.493 31.854 31.700 -0.566 0.000 0.823 131 L N 1.402 122.568 121.223 -0.095 0.000 2.333 131 L HA 0.379 4.719 4.340 -0.000 0.000 0.269 131 L C 0.531 177.374 176.870 -0.044 0.000 1.010 131 L CA -1.265 53.537 54.840 -0.064 0.000 0.818 131 L CB 1.679 43.707 42.059 -0.052 0.000 1.306 131 L HN 0.015 nan 8.230 nan 0.000 0.430 132 K N 1.655 122.034 120.400 -0.035 0.000 2.419 132 K HA 0.119 4.439 4.320 -0.000 0.000 0.282 132 K C -2.129 174.457 176.600 -0.023 0.000 1.056 132 K CA -1.066 55.207 56.287 -0.023 0.000 1.035 132 K CB -0.089 32.399 32.500 -0.019 0.000 0.921 132 K HN 0.356 nan 8.250 nan 0.000 0.472 133 P HA 0.092 nan 4.420 nan 0.000 0.232 133 P C -0.010 177.279 177.300 -0.019 0.000 1.606 133 P CA 0.328 63.415 63.100 -0.022 0.000 1.105 133 P CB -0.210 31.477 31.700 -0.021 0.000 1.919 134 G N 0.000 108.789 108.800 -0.019 0.000 5.446 134 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 134 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 134 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 134 G HN 0.000 nan 8.290 nan 0.000 0.925