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 2aif_1_A DATA FIRST_RESID 16 DATA SEQUENCE FPLASPDLNN KIINLVQQAC NYKQLRKGAN EATKALNRGI AEIVLLAADA DATA SEQUENCE EPLEILLHLP LVCEDKNTPY VFVRSKVALG RACGVSRPVI AAAITSKDGS DATA SEQUENCE SLSSQITELK DQIEQ 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 16 F HA 0.000 nan 4.527 nan 0.000 0.279 16 F C 0.000 175.864 175.800 0.107 0.000 0.967 16 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 16 F CB 0.000 38.956 39.000 -0.073 0.000 1.145 17 P HA 0.223 nan 4.420 nan 0.000 0.268 17 P C -0.535 176.863 177.300 0.162 0.000 1.282 17 P CA 0.088 63.254 63.100 0.110 0.000 0.880 17 P CB 1.486 33.170 31.700 -0.026 0.000 0.971 18 L N 3.412 124.633 121.223 -0.002 0.000 2.343 18 L HA 0.649 4.988 4.340 -0.002 0.000 0.275 18 L C 0.167 177.024 176.870 -0.021 0.000 1.056 18 L CA -0.692 54.160 54.840 0.020 0.000 0.804 18 L CB 1.442 43.410 42.059 -0.152 0.000 1.203 18 L HN 0.453 nan 8.230 nan 0.000 0.440 19 A N 2.964 125.796 122.820 0.021 0.000 2.313 19 A HA 0.446 4.765 4.320 -0.002 0.000 0.261 19 A C 1.052 178.622 177.584 -0.023 0.000 1.090 19 A CA 0.352 52.387 52.037 -0.004 0.000 0.807 19 A CB 0.296 19.303 19.000 0.013 0.000 1.055 19 A HN 0.914 nan 8.150 nan 0.000 0.492 20 S N 0.509 116.195 115.700 -0.024 0.000 2.348 20 S HA 0.017 4.486 4.470 -0.002 0.000 0.219 20 S C -0.848 173.735 174.600 -0.028 0.000 1.033 20 S CA 1.381 59.562 58.200 -0.033 0.000 0.974 20 S CB -0.760 62.422 63.200 -0.029 0.000 0.868 20 S HN 0.809 nan 8.310 nan 0.000 0.459 21 P HA 0.362 nan 4.420 nan 0.000 0.227 21 P C -0.197 177.098 177.300 -0.009 0.000 1.801 21 P CA 0.018 63.113 63.100 -0.009 0.000 0.971 21 P CB 0.250 31.948 31.700 -0.004 0.000 1.653 22 D N 0.112 120.504 120.400 -0.012 0.000 2.092 22 D HA -0.089 4.550 4.640 -0.002 0.000 0.203 22 D C 1.807 178.101 176.300 -0.010 0.000 0.978 22 D CA 1.072 55.066 54.000 -0.011 0.000 0.861 22 D CB 0.083 40.875 40.800 -0.014 0.000 1.005 22 D HN 0.003 nan 8.370 nan 0.000 0.450 23 L N 1.489 122.704 121.223 -0.013 0.000 2.034 23 L HA -0.258 4.081 4.340 -0.002 0.000 0.217 23 L C 2.066 178.932 176.870 -0.007 0.000 1.077 23 L CA 1.459 56.292 54.840 -0.012 0.000 0.769 23 L CB -1.170 40.880 42.059 -0.016 0.000 0.890 23 L HN 0.099 nan 8.230 nan 0.000 0.435 24 N N -0.468 118.230 118.700 -0.003 0.000 2.060 24 N HA -0.264 4.475 4.740 -0.002 0.000 0.195 24 N C 1.718 177.229 175.510 0.002 0.000 1.028 24 N CA 1.762 54.814 53.050 0.004 0.000 0.861 24 N CB -0.193 38.300 38.487 0.009 0.000 1.029 24 N HN 0.335 nan 8.380 nan 0.000 0.428 25 N N -0.021 118.679 118.700 -0.000 0.000 2.216 25 N HA -0.082 4.657 4.740 -0.002 0.000 0.183 25 N C 1.413 176.921 175.510 -0.003 0.000 1.017 25 N CA 0.827 53.877 53.050 -0.000 0.000 0.861 25 N CB -0.045 38.442 38.487 -0.001 0.000 0.986 25 N HN 0.282 nan 8.380 nan 0.000 0.428 26 K N 0.198 120.594 120.400 -0.006 0.000 2.097 26 K HA 0.009 4.328 4.320 -0.002 0.000 0.205 26 K C 1.772 178.365 176.600 -0.011 0.000 1.050 26 K CA 0.926 57.208 56.287 -0.009 0.000 0.938 26 K CB -0.085 32.408 32.500 -0.012 0.000 0.718 26 K HN 0.150 nan 8.250 nan 0.000 0.442 27 I N 1.062 121.626 120.570 -0.010 0.000 2.252 27 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 27 I C 1.831 177.944 176.117 -0.007 0.000 1.102 27 I CA 0.601 61.895 61.300 -0.011 0.000 1.385 27 I CB -0.141 37.854 38.000 -0.008 0.000 1.064 27 I HN 0.186 nan 8.210 nan 0.000 0.414 28 I N 0.900 121.468 120.570 -0.002 0.000 2.361 28 I HA -0.256 3.913 4.170 -0.002 0.000 0.251 28 I C 2.142 178.260 176.117 0.002 0.000 1.133 28 I CA 1.447 62.748 61.300 0.002 0.000 1.413 28 I CB -1.679 36.324 38.000 0.005 0.000 1.073 28 I HN 0.307 nan 8.210 nan 0.000 0.424 29 N N 0.653 119.353 118.700 -0.001 0.000 2.106 29 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 29 N C 1.871 177.379 175.510 -0.003 0.000 1.029 29 N CA 0.854 53.904 53.050 0.001 0.000 0.848 29 N CB -0.600 37.886 38.487 -0.002 0.000 1.007 29 N HN 0.194 nan 8.380 nan 0.000 0.423 30 L N 1.061 122.276 121.223 -0.013 0.000 2.017 30 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 30 L C 1.986 178.843 176.870 -0.022 0.000 1.073 30 L CA 1.246 56.069 54.840 -0.028 0.000 0.745 30 L CB -0.694 41.343 42.059 -0.037 0.000 0.894 30 L HN -0.081 nan 8.230 nan 0.000 0.432 31 V N -0.318 119.589 119.914 -0.011 0.000 2.282 31 V HA -0.382 3.737 4.120 -0.002 0.000 0.249 31 V C 2.591 178.692 176.094 0.011 0.000 1.057 31 V CA 2.205 64.504 62.300 -0.003 0.000 1.032 31 V CB -0.747 31.075 31.823 -0.001 0.000 0.645 31 V HN 0.581 nan 8.190 nan 0.000 0.447 32 Q N -0.728 119.081 119.800 0.016 0.000 2.124 32 Q HA -0.240 4.099 4.340 -0.002 0.000 0.202 32 Q C 2.407 178.439 176.000 0.052 0.000 0.977 32 Q CA 1.603 57.423 55.803 0.029 0.000 0.850 32 Q CB -0.196 28.557 28.738 0.025 0.000 0.901 32 Q HN 0.715 nan 8.270 nan 0.000 0.429 33 Q N 0.244 120.073 119.800 0.049 0.000 2.050 33 Q HA -0.158 4.181 4.340 -0.002 0.000 0.202 33 Q C 2.253 178.332 176.000 0.131 0.000 0.980 33 Q CA 1.262 57.123 55.803 0.097 0.000 0.840 33 Q CB -0.318 28.432 28.738 0.020 0.000 0.898 33 Q HN 0.368 nan 8.270 nan 0.000 0.424 34 A N 1.028 123.864 122.820 0.027 0.000 1.903 34 A HA -0.289 4.030 4.320 -0.002 0.000 0.219 34 A C 2.418 180.059 177.584 0.095 0.000 1.191 34 A CA 1.764 53.817 52.037 0.026 0.000 0.638 34 A CB -1.421 17.574 19.000 -0.008 0.000 0.823 34 A HN 0.614 nan 8.150 nan 0.000 0.451 35 C N -0.025 119.321 119.300 0.076 0.000 2.429 35 C HA -0.111 4.348 4.460 -0.002 0.000 0.277 35 C C 2.518 177.560 174.990 0.087 0.000 1.262 35 C CA 1.465 60.523 59.018 0.066 0.000 1.733 35 C CB -1.633 26.132 27.740 0.042 0.000 2.010 35 C HN 0.649 nan 8.230 nan 0.000 0.483 36 N N -0.217 118.554 118.700 0.118 0.000 2.223 36 N HA -0.102 4.637 4.740 -0.002 0.000 0.185 36 N C 1.082 176.628 175.510 0.059 0.000 1.016 36 N CA 1.449 54.549 53.050 0.083 0.000 0.863 36 N CB -0.576 37.963 38.487 0.086 0.000 0.983 36 N HN 0.664 nan 8.380 nan 0.000 0.429 37 Y N 0.574 120.872 120.300 -0.002 0.000 2.466 37 Y HA 0.162 4.712 4.550 -0.000 0.000 0.272 37 Y C 0.305 176.203 175.900 -0.003 0.000 1.169 37 Y CA -0.098 58.001 58.100 -0.002 0.000 1.285 37 Y CB 0.085 38.544 38.460 -0.002 0.000 1.078 37 Y HN -0.093 nan 8.280 nan 0.000 0.523 38 K N 0.119 120.595 120.400 0.128 0.000 3.129 38 K HA -0.293 4.026 4.320 -0.002 0.000 0.273 38 K C -0.066 176.583 176.600 0.080 0.000 1.123 38 K CA 0.748 57.080 56.287 0.075 0.000 0.800 38 K CB -1.760 30.766 32.500 0.044 0.000 1.238 38 K HN 0.499 nan 8.250 nan 0.000 0.492 39 Q N 0.413 120.270 119.800 0.094 0.000 2.241 39 Q HA 0.282 4.621 4.340 -0.002 0.000 0.296 39 Q C -0.898 175.116 176.000 0.024 0.000 0.889 39 Q CA -0.340 55.494 55.803 0.050 0.000 1.089 39 Q CB 0.523 29.280 28.738 0.032 0.000 1.195 39 Q HN 0.206 nan 8.270 nan 0.000 0.451 40 L N 0.584 121.822 121.223 0.026 0.000 2.410 40 L HA 0.508 4.847 4.340 -0.002 0.000 0.270 40 L C -1.474 175.402 176.870 0.009 0.000 0.983 40 L CA -0.502 54.346 54.840 0.013 0.000 0.822 40 L CB 1.483 43.552 42.059 0.016 0.000 1.285 40 L HN -0.027 nan 8.230 nan 0.000 0.409 41 R N 4.305 124.806 120.500 0.001 0.000 2.360 41 R HA 0.448 4.787 4.340 -0.002 0.000 0.318 41 R C -1.004 175.292 176.300 -0.006 0.000 0.950 41 R CA -0.740 55.359 56.100 -0.003 0.000 0.837 41 R CB 1.420 31.716 30.300 -0.006 0.000 1.165 41 R HN 0.545 nan 8.270 nan 0.000 0.458 42 K N 1.113 121.510 120.400 -0.004 0.000 2.211 42 K HA 0.624 4.943 4.320 -0.002 0.000 0.275 42 K C 0.151 176.746 176.600 -0.009 0.000 1.024 42 K CA -0.189 56.095 56.287 -0.005 0.000 0.887 42 K CB 1.782 34.282 32.500 -0.001 0.000 1.084 42 K HN 0.829 nan 8.250 nan 0.000 0.463 43 G N 1.097 109.890 108.800 -0.012 0.000 2.576 43 G HA2 0.035 3.994 3.960 -0.002 0.000 0.686 43 G HA3 0.035 3.994 3.960 -0.002 0.000 0.686 43 G C 0.363 175.250 174.900 -0.022 0.000 1.242 43 G CA -0.492 44.600 45.100 -0.013 0.000 0.819 43 G HN 0.532 nan 8.290 nan 0.000 0.655 44 A N 0.728 123.534 122.820 -0.025 0.000 1.933 44 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 44 A C 2.229 179.786 177.584 -0.044 0.000 1.175 44 A CA 2.416 54.431 52.037 -0.037 0.000 0.628 44 A CB -0.358 18.620 19.000 -0.037 0.000 0.814 44 A HN 0.726 nan 8.150 nan 0.000 0.444 45 N N -0.211 118.467 118.700 -0.037 0.000 2.171 45 N HA -0.096 4.643 4.740 -0.002 0.000 0.184 45 N C 1.608 177.098 175.510 -0.033 0.000 1.021 45 N CA 1.525 54.551 53.050 -0.039 0.000 0.854 45 N CB -0.351 38.118 38.487 -0.031 0.000 0.994 45 N HN 0.554 nan 8.380 nan 0.000 0.426 46 E N 1.072 121.257 120.200 -0.025 0.000 2.077 46 E HA -0.044 4.305 4.350 -0.002 0.000 0.193 46 E C 1.948 178.534 176.600 -0.023 0.000 0.989 46 E CA 1.213 57.601 56.400 -0.020 0.000 0.800 46 E CB -0.362 29.330 29.700 -0.014 0.000 0.746 46 E HN 0.338 nan 8.360 nan 0.000 0.452 47 A N 0.341 123.144 122.820 -0.028 0.000 1.883 47 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 47 A C 2.381 179.942 177.584 -0.038 0.000 1.186 47 A CA 2.149 54.166 52.037 -0.033 0.000 0.624 47 A CB -1.084 17.891 19.000 -0.041 0.000 0.822 47 A HN 0.279 nan 8.150 nan 0.000 0.444 48 T N -0.009 114.516 114.554 -0.047 0.000 2.788 48 T HA -0.123 4.226 4.350 -0.002 0.000 0.268 48 T C 1.871 176.548 174.700 -0.038 0.000 1.044 48 T CA 1.787 63.855 62.100 -0.053 0.000 1.139 48 T CB -0.211 68.615 68.868 -0.071 0.000 0.867 48 T HN 0.574 nan 8.240 nan 0.000 0.454 49 K N 1.208 121.589 120.400 -0.031 0.000 2.147 49 K HA 0.074 4.393 4.320 -0.002 0.000 0.205 49 K C 2.539 179.129 176.600 -0.017 0.000 1.049 49 K CA 1.083 57.357 56.287 -0.022 0.000 0.936 49 K CB -0.196 32.293 32.500 -0.018 0.000 0.722 49 K HN 0.283 nan 8.250 nan 0.000 0.446 50 A N 1.054 123.864 122.820 -0.017 0.000 1.897 50 A HA -0.068 4.251 4.320 -0.002 0.000 0.215 50 A C 2.084 179.661 177.584 -0.011 0.000 1.181 50 A CA 0.980 53.010 52.037 -0.012 0.000 0.620 50 A CB -0.519 18.474 19.000 -0.011 0.000 0.821 50 A HN 0.131 nan 8.150 nan 0.000 0.443 51 L N 0.053 121.267 121.223 -0.016 0.000 2.042 51 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 51 L C 2.213 179.077 176.870 -0.011 0.000 1.076 51 L CA 1.377 56.209 54.840 -0.013 0.000 0.749 51 L CB -0.547 41.499 42.059 -0.022 0.000 0.893 51 L HN 0.363 nan 8.230 nan 0.000 0.432 52 N N 0.054 118.745 118.700 -0.015 0.000 2.270 52 N HA -0.110 4.629 4.740 -0.002 0.000 0.181 52 N C 1.747 177.253 175.510 -0.007 0.000 1.016 52 N CA 0.973 54.016 53.050 -0.011 0.000 0.870 52 N CB -0.155 38.323 38.487 -0.015 0.000 0.979 52 N HN 0.337 nan 8.380 nan 0.000 0.431 53 R N -0.057 120.439 120.500 -0.007 0.000 2.307 53 R HA 0.101 4.440 4.340 -0.002 0.000 0.199 53 R C 0.944 177.243 176.300 -0.002 0.000 1.000 53 R CA 0.517 56.615 56.100 -0.004 0.000 1.023 53 R CB 0.034 30.332 30.300 -0.004 0.000 0.908 53 R HN 0.171 nan 8.270 nan 0.000 0.473 54 G N 2.008 110.807 108.800 -0.001 0.000 2.153 54 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.252 54 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.252 54 G C 0.661 175.562 174.900 0.001 0.000 0.994 54 G CA 0.623 45.724 45.100 0.001 0.000 0.698 54 G HN 0.553 nan 8.290 nan 0.000 0.521 55 I N -2.399 118.171 120.570 -0.000 0.000 3.968 55 I HA 0.738 4.907 4.170 -0.002 0.000 0.328 55 I C 1.334 177.450 176.117 -0.002 0.000 1.290 55 I CA 0.247 61.547 61.300 -0.000 0.000 1.163 55 I CB 0.413 38.413 38.000 0.001 0.000 1.024 55 I HN 0.376 nan 8.210 nan 0.000 0.413 56 A N 1.959 124.778 122.820 -0.002 0.000 2.491 56 A HA 0.200 4.519 4.320 -0.002 0.000 0.261 56 A C 1.056 178.640 177.584 0.001 0.000 1.101 56 A CA -0.084 51.952 52.037 -0.002 0.000 0.772 56 A CB 0.230 19.229 19.000 -0.003 0.000 1.043 56 A HN 0.385 nan 8.150 nan 0.000 0.501 57 E N 1.741 121.939 120.200 -0.004 0.000 2.079 57 E HA 0.184 4.533 4.350 -0.002 0.000 0.191 57 E C -0.016 176.584 176.600 -0.001 0.000 0.961 57 E CA 1.096 57.492 56.400 -0.005 0.000 0.823 57 E CB 0.135 29.826 29.700 -0.016 0.000 0.789 57 E HN 0.754 nan 8.360 nan 0.000 0.459 58 I N 0.654 121.222 120.570 -0.004 0.000 2.619 58 I HA 0.213 4.382 4.170 -0.002 0.000 0.292 58 I C -0.827 175.292 176.117 0.003 0.000 1.100 58 I CA -0.832 60.469 61.300 0.002 0.000 1.043 58 I CB 2.832 40.824 38.000 -0.013 0.000 1.239 58 I HN -0.325 nan 8.210 nan 0.000 0.420 59 V N 6.502 126.429 119.914 0.022 0.000 2.398 59 V HA 0.469 4.588 4.120 -0.002 0.000 0.286 59 V C -0.133 175.950 176.094 -0.017 0.000 1.026 59 V CA -0.480 61.821 62.300 0.002 0.000 0.868 59 V CB 1.673 33.496 31.823 0.000 0.000 0.982 59 V HN 0.430 nan 8.190 nan 0.000 0.443 60 L N 6.357 127.550 121.223 -0.049 0.000 2.317 60 L HA 0.669 5.008 4.340 -0.002 0.000 0.281 60 L C -0.803 175.993 176.870 -0.123 0.000 1.024 60 L CA -0.536 54.259 54.840 -0.075 0.000 0.810 60 L CB 1.654 43.687 42.059 -0.042 0.000 1.240 60 L HN 0.390 nan 8.230 nan 0.000 0.427 61 L N 2.643 123.736 121.223 -0.217 0.000 2.409 61 L HA 0.635 4.974 4.340 -0.002 0.000 0.272 61 L C -0.042 176.783 176.870 -0.075 0.000 0.980 61 L CA -0.681 54.000 54.840 -0.264 0.000 0.826 61 L CB 2.046 43.693 42.059 -0.687 0.000 1.268 61 L HN 0.671 nan 8.230 nan 0.000 0.407 62 A N 1.930 124.779 122.820 0.049 0.000 2.354 62 A HA 0.564 4.883 4.320 -0.002 0.000 0.281 62 A C 1.168 178.913 177.584 0.268 0.000 1.174 62 A CA 0.244 52.363 52.037 0.137 0.000 0.828 62 A CB 1.000 20.050 19.000 0.082 0.000 1.099 62 A HN 0.964 nan 8.150 nan 0.000 0.516 63 A N 2.382 125.396 122.820 0.325 0.000 2.076 63 A HA -0.126 4.193 4.320 -0.002 0.000 0.220 63 A C 1.241 178.918 177.584 0.154 0.000 1.160 63 A CA 1.871 54.076 52.037 0.280 0.000 0.653 63 A CB -0.310 18.794 19.000 0.174 0.000 0.801 63 A HN 0.850 nan 8.150 nan 0.000 0.455 64 D N -0.834 119.640 120.400 0.124 0.000 2.402 64 D HA 0.426 5.065 4.640 -0.002 0.000 0.216 64 D C 0.545 176.890 176.300 0.074 0.000 1.128 64 D CA 0.310 54.358 54.000 0.081 0.000 0.833 64 D CB -0.707 40.129 40.800 0.059 0.000 0.971 64 D HN 0.340 nan 8.370 nan 0.000 0.503 65 A N 0.694 123.571 122.820 0.094 0.000 2.507 65 A HA 0.366 4.685 4.320 -0.002 0.000 0.235 65 A C 0.027 177.648 177.584 0.063 0.000 1.070 65 A CA 0.004 52.086 52.037 0.074 0.000 0.768 65 A CB 0.117 19.168 19.000 0.085 0.000 1.011 65 A HN 0.314 nan 8.150 nan 0.000 0.502 66 E N 1.365 121.593 120.200 0.046 0.000 2.293 66 E HA 0.585 4.934 4.350 -0.002 0.000 0.270 66 E C -2.851 173.769 176.600 0.033 0.000 0.879 66 E CA -1.804 54.618 56.400 0.038 0.000 0.756 66 E CB 1.035 30.752 29.700 0.029 0.000 1.208 66 E HN 0.501 nan 8.360 nan 0.000 0.428 67 P HA 0.180 nan 4.420 nan 0.000 0.279 67 P C -0.007 177.321 177.300 0.047 0.000 1.252 67 P CA -0.727 62.394 63.100 0.034 0.000 0.811 67 P CB 0.766 32.484 31.700 0.030 0.000 1.035 68 L N 0.978 122.228 121.223 0.045 0.000 2.291 68 L HA -0.053 4.286 4.340 -0.002 0.000 0.214 68 L C 1.782 178.690 176.870 0.063 0.000 1.120 68 L CA 1.561 56.433 54.840 0.054 0.000 0.799 68 L CB -1.512 40.568 42.059 0.034 0.000 0.925 68 L HN 0.402 nan 8.230 nan 0.000 0.446 69 E N -0.761 119.475 120.200 0.060 0.000 2.153 69 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 69 E C 2.079 178.754 176.600 0.125 0.000 0.988 69 E CA 0.825 57.273 56.400 0.080 0.000 0.811 69 E CB -0.107 29.641 29.700 0.080 0.000 0.746 69 E HN 0.232 nan 8.360 nan 0.000 0.466 70 I N 0.117 120.742 120.570 0.092 0.000 2.179 70 I HA -0.201 3.968 4.170 -0.002 0.000 0.242 70 I C 1.831 178.005 176.117 0.096 0.000 1.088 70 I CA 0.961 62.305 61.300 0.075 0.000 1.357 70 I CB -0.512 37.509 38.000 0.034 0.000 1.051 70 I HN 0.152 nan 8.210 nan 0.000 0.409 71 L N -0.865 120.432 121.223 0.122 0.000 2.201 71 L HA -0.122 4.217 4.340 -0.002 0.000 0.212 71 L C 2.202 179.192 176.870 0.200 0.000 1.105 71 L CA 1.490 56.452 54.840 0.202 0.000 0.775 71 L CB -0.814 41.398 42.059 0.255 0.000 0.913 71 L HN 0.174 nan 8.230 nan 0.000 0.440 72 L N -2.442 118.858 121.223 0.129 0.000 2.202 72 L HA -0.081 4.258 4.340 -0.002 0.000 0.205 72 L C 2.402 179.317 176.870 0.074 0.000 1.083 72 L CA 0.994 55.884 54.840 0.083 0.000 0.790 72 L CB -0.360 41.715 42.059 0.028 0.000 0.942 72 L HN 0.284 nan 8.230 nan 0.000 0.452 73 H N -1.225 117.843 119.070 -0.003 0.000 2.343 73 H HA -0.040 4.514 4.556 -0.002 0.000 0.303 73 H C 2.267 177.555 175.328 -0.066 0.000 1.068 73 H CA 1.148 57.179 56.048 -0.027 0.000 1.359 73 H CB 0.291 30.042 29.762 -0.020 0.000 1.402 73 H HN 0.131 nan 8.280 nan 0.000 0.515 74 L N 0.437 121.706 121.223 0.076 0.000 2.046 74 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 74 L C -0.675 176.063 176.870 -0.219 0.000 1.077 74 L CA 0.895 55.690 54.840 -0.075 0.000 0.747 74 L CB -0.895 41.095 42.059 -0.114 0.000 0.896 74 L HN 0.323 nan 8.230 nan 0.000 0.432 75 P HA -0.247 nan 4.420 nan 0.000 0.216 75 P C 1.811 178.895 177.300 -0.360 0.000 1.153 75 P CA 1.353 64.016 63.100 -0.730 0.000 0.858 75 P CB -0.051 31.376 31.700 -0.455 0.000 0.789 76 L N -0.263 120.888 121.223 -0.120 0.000 2.017 76 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 76 L C 1.997 178.861 176.870 -0.011 0.000 1.073 76 L CA 2.115 56.936 54.840 -0.031 0.000 0.745 76 L CB -1.161 40.891 42.059 -0.010 0.000 0.894 76 L HN -0.105 nan 8.230 nan 0.000 0.432 77 V N 0.065 119.984 119.914 0.008 0.000 2.287 77 V HA -0.354 3.765 4.120 -0.002 0.000 0.248 77 V C 2.884 178.963 176.094 -0.025 0.000 1.053 77 V CA 1.932 64.234 62.300 0.004 0.000 1.027 77 V CB -0.962 30.861 31.823 -0.001 0.000 0.646 77 V HN 0.576 nan 8.190 nan 0.000 0.447 78 C N -0.280 118.973 119.300 -0.079 0.000 2.413 78 C HA -0.154 4.305 4.460 -0.002 0.000 0.276 78 C C 2.763 177.783 174.990 0.050 0.000 1.236 78 C CA 0.899 59.899 59.018 -0.030 0.000 1.735 78 C CB -1.049 26.634 27.740 -0.094 0.000 2.031 78 C HN 0.594 nan 8.230 nan 0.000 0.474 79 E N 0.951 121.184 120.200 0.054 0.000 2.058 79 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 79 E C 1.605 178.244 176.600 0.065 0.000 0.997 79 E CA 1.464 57.929 56.400 0.109 0.000 0.801 79 E CB -0.526 29.244 29.700 0.117 0.000 0.746 79 E HN 0.629 nan 8.360 nan 0.000 0.450 80 D N 0.734 121.157 120.400 0.040 0.000 2.149 80 D HA -0.120 4.519 4.640 -0.002 0.000 0.198 80 D C 1.332 177.649 176.300 0.028 0.000 0.990 80 D CA 1.132 55.151 54.000 0.030 0.000 0.839 80 D CB -0.105 40.709 40.800 0.024 0.000 0.948 80 D HN 0.143 nan 8.370 nan 0.000 0.460 81 K N 0.210 120.626 120.400 0.027 0.000 2.417 81 K HA 0.043 4.362 4.320 -0.002 0.000 0.196 81 K C 0.083 176.701 176.600 0.031 0.000 1.023 81 K CA -0.185 56.116 56.287 0.023 0.000 1.122 81 K CB 0.144 32.652 32.500 0.014 0.000 0.850 81 K HN -0.094 nan 8.250 nan 0.000 0.521 82 N N 1.687 120.413 118.700 0.044 0.000 2.727 82 N HA -0.134 4.605 4.740 -0.002 0.000 0.249 82 N C -1.545 173.995 175.510 0.050 0.000 1.048 82 N CA 0.912 53.990 53.050 0.047 0.000 0.714 82 N CB -1.064 37.442 38.487 0.032 0.000 0.959 82 N HN 0.074 nan 8.380 nan 0.000 0.544 83 T N 0.944 115.541 114.554 0.072 0.000 2.792 83 T HA 0.493 4.842 4.350 -0.002 0.000 0.280 83 T C -2.510 172.270 174.700 0.134 0.000 0.990 83 T CA -1.122 61.022 62.100 0.073 0.000 0.960 83 T CB 2.072 70.971 68.868 0.052 0.000 0.939 83 T HN -0.058 nan 8.240 nan 0.000 0.439 84 P HA 0.299 nan 4.420 nan 0.000 0.269 84 P C -1.250 176.120 177.300 0.117 0.000 1.209 84 P CA -0.186 62.943 63.100 0.048 0.000 0.776 84 P CB 0.157 31.851 31.700 -0.010 0.000 0.876 85 Y N -0.369 119.915 120.300 -0.027 0.000 2.597 85 Y HA 0.823 5.374 4.550 0.001 0.000 0.340 85 Y C -1.582 174.282 175.900 -0.060 0.000 1.097 85 Y CA -1.503 56.555 58.100 -0.070 0.000 1.037 85 Y CB 1.093 39.492 38.460 -0.102 0.000 1.305 85 Y HN 0.303 nan 8.280 nan 0.000 0.463 86 V N 2.290 122.189 119.914 -0.025 0.000 3.048 86 V HA 0.554 4.673 4.120 -0.002 0.000 0.303 86 V C -1.999 174.049 176.094 -0.077 0.000 1.214 86 V CA -1.113 61.160 62.300 -0.043 0.000 0.984 86 V CB 2.111 33.910 31.823 -0.040 0.000 1.054 86 V HN 0.721 nan 8.190 nan 0.000 0.430 87 F N 5.425 125.420 119.950 0.074 0.000 2.405 87 F HA 0.625 5.150 4.527 -0.003 0.000 0.355 87 F C 0.513 176.332 175.800 0.032 0.000 1.121 87 F CA -0.188 57.858 58.000 0.076 0.000 1.112 87 F CB 1.779 40.838 39.000 0.099 0.000 1.126 87 F HN 0.537 nan 8.300 nan 0.000 0.481 88 V N 2.242 122.249 119.914 0.156 0.000 2.973 88 V HA 0.509 4.628 4.120 -0.002 0.000 0.314 88 V C 1.032 177.200 176.094 0.123 0.000 1.066 88 V CA -0.918 61.442 62.300 0.101 0.000 1.021 88 V CB 1.599 33.452 31.823 0.051 0.000 1.076 88 V HN 0.807 nan 8.190 nan 0.000 0.462 89 R N 1.135 121.682 120.500 0.079 0.000 2.090 89 R HA 0.093 4.432 4.340 -0.002 0.000 0.228 89 R C 0.744 177.088 176.300 0.074 0.000 1.110 89 R CA 1.438 57.582 56.100 0.073 0.000 0.973 89 R CB -0.068 30.258 30.300 0.043 0.000 0.869 89 R HN 0.941 nan 8.270 nan 0.000 0.440 90 S N -0.248 115.488 115.700 0.060 0.000 2.540 90 S HA 0.202 4.671 4.470 -0.002 0.000 0.275 90 S C 0.465 175.092 174.600 0.046 0.000 1.123 90 S CA -1.075 57.157 58.200 0.053 0.000 0.907 90 S CB 2.479 65.702 63.200 0.038 0.000 1.081 90 S HN 0.226 nan 8.310 nan 0.000 0.476 91 K N 1.451 121.879 120.400 0.046 0.000 2.211 91 K HA -0.090 4.229 4.320 -0.002 0.000 0.204 91 K C 1.702 178.317 176.600 0.026 0.000 1.047 91 K CA 1.656 57.964 56.287 0.035 0.000 0.935 91 K CB -0.701 31.820 32.500 0.036 0.000 0.728 91 K HN 0.539 nan 8.250 nan 0.000 0.452 92 V N 0.843 120.772 119.914 0.025 0.000 2.407 92 V HA 0.004 4.123 4.120 -0.002 0.000 0.245 92 V C 2.328 178.432 176.094 0.017 0.000 1.041 92 V CA 1.632 63.943 62.300 0.019 0.000 1.040 92 V CB -0.140 31.694 31.823 0.018 0.000 0.671 92 V HN 0.388 nan 8.190 nan 0.000 0.455 93 A N -0.194 122.638 122.820 0.019 0.000 2.014 93 A HA -0.001 4.318 4.320 -0.002 0.000 0.218 93 A C 2.058 179.651 177.584 0.015 0.000 1.163 93 A CA 1.700 53.747 52.037 0.016 0.000 0.652 93 A CB -0.587 18.423 19.000 0.017 0.000 0.808 93 A HN 0.589 nan 8.150 nan 0.000 0.449 94 L N -0.068 121.165 121.223 0.017 0.000 2.109 94 L HA 0.055 4.394 4.340 -0.002 0.000 0.207 94 L C 2.340 179.217 176.870 0.011 0.000 1.086 94 L CA 2.035 56.883 54.840 0.013 0.000 0.760 94 L CB -0.899 41.168 42.059 0.014 0.000 0.910 94 L HN 0.292 nan 8.230 nan 0.000 0.437 95 G N -1.044 107.764 108.800 0.012 0.000 2.394 95 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.215 95 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.215 95 G C 1.803 176.709 174.900 0.010 0.000 1.165 95 G CA 0.579 45.685 45.100 0.010 0.000 0.784 95 G HN 0.335 nan 8.290 nan 0.000 0.535 96 R N 0.664 121.170 120.500 0.011 0.000 2.081 96 R HA 0.016 4.355 4.340 -0.002 0.000 0.235 96 R C 2.817 179.123 176.300 0.010 0.000 1.131 96 R CA 1.442 57.548 56.100 0.010 0.000 0.960 96 R CB -0.449 29.857 30.300 0.010 0.000 0.856 96 R HN 0.261 nan 8.270 nan 0.000 0.436 97 A N 0.414 123.241 122.820 0.010 0.000 1.978 97 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 97 A C 2.296 179.887 177.584 0.011 0.000 1.170 97 A CA 1.539 53.583 52.037 0.010 0.000 0.636 97 A CB -0.820 18.186 19.000 0.009 0.000 0.810 97 A HN 0.578 nan 8.150 nan 0.000 0.448 98 C N -0.960 118.346 119.300 0.010 0.000 2.511 98 C HA 0.346 4.805 4.460 -0.002 0.000 0.277 98 C C 1.977 176.974 174.990 0.011 0.000 1.451 98 C CA 0.360 59.384 59.018 0.010 0.000 1.735 98 C CB -1.616 26.128 27.740 0.007 0.000 1.704 98 C HN 1.104 nan 8.230 nan 0.000 0.571 99 G N 0.718 109.525 108.800 0.011 0.000 2.176 99 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.252 99 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.252 99 G C 0.028 174.933 174.900 0.008 0.000 1.024 99 G CA 0.600 45.706 45.100 0.010 0.000 0.755 99 G HN 1.095 nan 8.290 nan 0.000 0.507 100 V N -2.706 117.213 119.914 0.008 0.000 2.864 100 V HA 0.928 5.047 4.120 -0.002 0.000 0.314 100 V C 0.941 177.039 176.094 0.007 0.000 1.073 100 V CA 0.300 62.604 62.300 0.007 0.000 0.956 100 V CB 1.848 33.675 31.823 0.006 0.000 1.023 100 V HN 1.096 nan 8.190 nan 0.000 0.435 101 S N 1.309 117.013 115.700 0.006 0.000 2.597 101 S HA 0.264 4.733 4.470 -0.002 0.000 0.224 101 S C 0.581 175.185 174.600 0.007 0.000 0.955 101 S CA -0.352 57.852 58.200 0.006 0.000 0.933 101 S CB -0.446 62.758 63.200 0.006 0.000 0.788 101 S HN 1.041 nan 8.310 nan 0.000 0.488 102 R N 0.084 120.589 120.500 0.007 0.000 2.720 102 R HA 0.779 5.118 4.340 -0.002 0.000 0.272 102 R C -3.371 172.935 176.300 0.009 0.000 0.991 102 R CA -2.199 53.905 56.100 0.008 0.000 1.010 102 R CB -0.413 29.891 30.300 0.006 0.000 1.141 102 R HN -0.018 nan 8.270 nan 0.000 0.494 103 P HA 0.074 nan 4.420 nan 0.000 0.271 103 P C -1.000 176.308 177.300 0.012 0.000 1.218 103 P CA -0.460 62.647 63.100 0.013 0.000 0.780 103 P CB 0.877 32.586 31.700 0.016 0.000 0.901 104 V N 4.358 124.279 119.914 0.012 0.000 2.487 104 V HA 0.221 4.340 4.120 -0.002 0.000 0.298 104 V C 1.522 177.624 176.094 0.012 0.000 1.028 104 V CA -0.413 61.893 62.300 0.009 0.000 0.860 104 V CB 1.405 33.231 31.823 0.005 0.000 0.991 104 V HN 0.583 nan 8.190 nan 0.000 0.427 105 I N 1.941 122.517 120.570 0.011 0.000 2.876 105 I HA 0.554 4.723 4.170 -0.002 0.000 0.264 105 I C 0.681 176.798 176.117 0.000 0.000 1.204 105 I CA 0.921 62.231 61.300 0.016 0.000 1.485 105 I CB 0.284 38.297 38.000 0.022 0.000 1.103 105 I HN 0.588 nan 8.210 nan 0.000 0.446 106 A N 0.648 123.459 122.820 -0.014 0.000 2.612 106 A HA 0.888 5.207 4.320 -0.002 0.000 0.293 106 A C -1.220 176.347 177.584 -0.029 0.000 1.075 106 A CA -0.046 51.970 52.037 -0.036 0.000 0.680 106 A CB 1.285 20.255 19.000 -0.050 0.000 1.279 106 A HN 0.537 nan 8.150 nan 0.000 0.411 107 A N -0.451 122.348 122.820 -0.034 0.000 2.609 107 A HA 0.997 5.316 4.320 -0.002 0.000 0.291 107 A C -0.621 176.947 177.584 -0.026 0.000 1.096 107 A CA -0.001 52.022 52.037 -0.024 0.000 0.684 107 A CB 1.201 20.191 19.000 -0.016 0.000 1.282 107 A HN 2.599 nan 8.150 nan 0.000 0.412 108 A N 0.792 123.601 122.820 -0.019 0.000 2.374 108 A HA 0.710 5.029 4.320 -0.002 0.000 0.305 108 A C -0.783 176.794 177.584 -0.012 0.000 1.053 108 A CA -0.362 51.665 52.037 -0.017 0.000 0.726 108 A CB 0.551 19.541 19.000 -0.016 0.000 1.229 108 A HN 0.755 nan 8.150 nan 0.000 0.431 109 I N 3.140 123.702 120.570 -0.014 0.000 2.379 109 I HA 0.226 4.395 4.170 -0.002 0.000 0.290 109 I C 0.797 176.905 176.117 -0.015 0.000 1.063 109 I CA 0.095 61.384 61.300 -0.017 0.000 1.351 109 I CB 1.299 39.283 38.000 -0.027 0.000 1.410 109 I HN 0.777 nan 8.210 nan 0.000 0.505 110 T N 1.998 116.546 114.554 -0.010 0.000 2.928 110 T HA 0.447 4.796 4.350 -0.002 0.000 0.284 110 T C 0.202 174.897 174.700 -0.009 0.000 1.008 110 T CA -0.944 61.153 62.100 -0.006 0.000 1.057 110 T CB 1.482 70.351 68.868 0.002 0.000 1.018 110 T HN 0.565 nan 8.240 nan 0.000 0.493 111 S N 0.968 116.664 115.700 -0.006 0.000 2.584 111 S HA 0.468 4.937 4.470 -0.002 0.000 0.273 111 S C -0.400 174.203 174.600 0.005 0.000 1.311 111 S CA -0.920 57.276 58.200 -0.006 0.000 1.034 111 S CB 0.636 63.833 63.200 -0.005 0.000 0.939 111 S HN 0.939 nan 8.310 nan 0.000 0.513 112 K N 0.991 121.397 120.400 0.010 0.000 2.513 112 K HA 0.231 4.550 4.320 -0.002 0.000 0.251 112 K C -1.687 174.926 176.600 0.022 0.000 0.939 112 K CA -0.614 55.687 56.287 0.023 0.000 0.793 112 K CB 1.256 33.783 32.500 0.045 0.000 1.241 112 K HN 0.616 nan 8.250 nan 0.000 0.431 113 D N 2.136 122.548 120.400 0.019 0.000 2.487 113 D HA 0.122 4.761 4.640 -0.002 0.000 0.243 113 D C 1.074 177.389 176.300 0.024 0.000 1.154 113 D CA 1.821 55.831 54.000 0.017 0.000 0.876 113 D CB 0.904 41.712 40.800 0.014 0.000 1.161 113 D HN 0.859 nan 8.370 nan 0.000 0.478 114 G N 2.101 110.914 108.800 0.022 0.000 2.148 114 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.254 114 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.254 114 G C 0.583 175.511 174.900 0.046 0.000 0.981 114 G CA 0.446 45.563 45.100 0.029 0.000 0.670 114 G HN 0.643 nan 8.290 nan 0.000 0.528 115 S N -0.304 115.424 115.700 0.047 0.000 2.549 115 S HA 0.494 4.963 4.470 -0.002 0.000 0.283 115 S C 1.653 176.290 174.600 0.062 0.000 1.320 115 S CA 0.706 58.953 58.200 0.079 0.000 1.058 115 S CB 0.972 64.196 63.200 0.040 0.000 0.882 115 S HN 0.495 nan 8.310 nan 0.000 0.498 116 S N 3.746 119.532 115.700 0.144 0.000 2.603 116 S HA 0.030 4.499 4.470 -0.002 0.000 0.229 116 S C 1.186 175.764 174.600 -0.037 0.000 0.972 116 S CA 0.072 58.338 58.200 0.110 0.000 0.935 116 S CB -0.232 63.105 63.200 0.229 0.000 0.769 116 S HN 0.644 nan 8.310 nan 0.000 0.536 117 L N 0.752 121.832 121.223 -0.239 0.000 2.567 117 L HA 0.290 4.629 4.340 -0.002 0.000 0.225 117 L C 2.153 178.912 176.870 -0.185 0.000 1.119 117 L CA 0.519 55.133 54.840 -0.375 0.000 0.871 117 L CB -0.790 40.853 42.059 -0.694 0.000 1.036 117 L HN 0.197 nan 8.230 nan 0.000 0.459 118 S N -1.549 114.086 115.700 -0.108 0.000 2.387 118 S HA -0.237 4.232 4.470 -0.002 0.000 0.230 118 S C 2.321 176.886 174.600 -0.059 0.000 1.035 118 S CA 1.910 60.069 58.200 -0.068 0.000 1.014 118 S CB -0.163 63.016 63.200 -0.034 0.000 0.836 118 S HN 0.594 nan 8.310 nan 0.000 0.466 119 S N 0.349 116.017 115.700 -0.054 0.000 2.345 119 S HA -0.112 4.357 4.470 -0.002 0.000 0.220 119 S C 2.043 176.614 174.600 -0.048 0.000 1.031 119 S CA 1.495 59.670 58.200 -0.041 0.000 0.996 119 S CB -0.519 62.663 63.200 -0.030 0.000 0.882 119 S HN 0.691 nan 8.310 nan 0.000 0.445 120 Q N 0.123 119.885 119.800 -0.065 0.000 2.124 120 Q HA -0.069 4.270 4.340 -0.002 0.000 0.202 120 Q C 2.218 178.180 176.000 -0.064 0.000 0.977 120 Q CA 1.679 57.444 55.803 -0.064 0.000 0.850 120 Q CB -0.314 28.376 28.738 -0.080 0.000 0.901 120 Q HN 0.615 nan 8.270 nan 0.000 0.429 121 I N 0.666 121.190 120.570 -0.078 0.000 2.142 121 I HA -0.268 3.901 4.170 -0.002 0.000 0.240 121 I C 2.548 178.638 176.117 -0.045 0.000 1.078 121 I CA 1.666 62.928 61.300 -0.064 0.000 1.343 121 I CB -0.726 37.232 38.000 -0.071 0.000 1.046 121 I HN 0.318 nan 8.210 nan 0.000 0.405 122 T N -1.301 113.228 114.554 -0.040 0.000 2.962 122 T HA -0.193 4.156 4.350 -0.002 0.000 0.270 122 T C 1.578 176.261 174.700 -0.028 0.000 1.088 122 T CA 1.322 63.404 62.100 -0.030 0.000 1.127 122 T CB -0.430 68.423 68.868 -0.024 0.000 0.883 122 T HN 0.582 nan 8.240 nan 0.000 0.493 123 E N 0.696 120.878 120.200 -0.031 0.000 2.158 123 E HA -0.008 4.341 4.350 -0.002 0.000 0.191 123 E C 2.096 178.679 176.600 -0.029 0.000 0.982 123 E CA 0.340 56.723 56.400 -0.028 0.000 0.823 123 E CB -0.399 29.284 29.700 -0.028 0.000 0.766 123 E HN 0.409 nan 8.360 nan 0.000 0.468 124 L N 1.238 122.441 121.223 -0.033 0.000 2.109 124 L HA -0.025 4.314 4.340 -0.002 0.000 0.207 124 L C 2.119 178.969 176.870 -0.033 0.000 1.086 124 L CA 1.628 56.448 54.840 -0.033 0.000 0.760 124 L CB -0.261 41.777 42.059 -0.035 0.000 0.910 124 L HN -0.007 nan 8.230 nan 0.000 0.437 125 K N -0.103 120.278 120.400 -0.032 0.000 2.160 125 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 125 K C 1.526 178.107 176.600 -0.032 0.000 1.047 125 K CA 1.737 58.006 56.287 -0.030 0.000 0.930 125 K CB -0.252 32.233 32.500 -0.025 0.000 0.720 125 K HN 0.685 nan 8.250 nan 0.000 0.450 126 D N -1.013 119.370 120.400 -0.029 0.000 2.338 126 D HA -0.096 4.543 4.640 -0.002 0.000 0.208 126 D C 1.394 177.677 176.300 -0.029 0.000 0.997 126 D CA 0.257 54.242 54.000 -0.026 0.000 0.880 126 D CB -0.290 40.497 40.800 -0.021 0.000 0.980 126 D HN 0.137 nan 8.370 nan 0.000 0.509 127 Q N 0.248 120.030 119.800 -0.030 0.000 2.508 127 Q HA 0.018 4.357 4.340 -0.002 0.000 0.214 127 Q C 2.074 178.051 176.000 -0.039 0.000 0.979 127 Q CA 0.519 56.304 55.803 -0.031 0.000 0.911 127 Q CB 0.020 28.741 28.738 -0.029 0.000 0.969 127 Q HN 0.447 nan 8.270 nan 0.000 0.504 128 I N -0.296 120.246 120.570 -0.047 0.000 2.876 128 I HA -0.133 4.036 4.170 -0.002 0.000 0.264 128 I C 1.622 177.698 176.117 -0.068 0.000 1.204 128 I CA 0.448 61.708 61.300 -0.067 0.000 1.485 128 I CB 0.183 38.133 38.000 -0.083 0.000 1.103 128 I HN 0.027 nan 8.210 nan 0.000 0.446 129 E N 0.501 120.672 120.200 -0.050 0.000 2.152 129 E HA -0.077 4.272 4.350 -0.002 0.000 0.192 129 E C 1.076 177.657 176.600 -0.032 0.000 0.983 129 E CA 0.753 57.128 56.400 -0.041 0.000 0.818 129 E CB 0.198 29.881 29.700 -0.029 0.000 0.758 129 E HN 0.381 nan 8.360 nan 0.000 0.467 130 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 130 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 130 Q CA 0.000 55.785 55.803 -0.029 0.000 1.022 130 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 130 Q HN 0.000 nan 8.270 nan 0.000 0.481