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 3llh_1_B DATA FIRST_RESID 13 DATA SEQUENCE GKTPISLLQE YGTRIGKTPV YDLLKAEGXX XQPNFTFRVT VGDTSCTGQG DATA SEQUENCE PSKKAAKHKA AEVALKHLK 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.000 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 13 G C 0.000 174.902 174.900 0.004 0.000 0.000 13 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 14 K N 1.851 122.258 120.400 0.011 0.000 2.213 14 K HA 0.592 4.912 4.320 -0.000 0.000 0.270 14 K C 0.766 177.383 176.600 0.028 0.000 1.002 14 K CA -0.385 55.917 56.287 0.025 0.000 0.868 14 K CB 1.803 34.323 32.500 0.034 0.000 1.093 14 K HN 0.505 nan 8.250 nan 0.000 0.454 15 T N -0.295 114.289 114.554 0.049 0.000 2.847 15 T HA 0.267 4.617 4.350 -0.000 0.000 0.279 15 T C -1.757 173.026 174.700 0.139 0.000 0.984 15 T CA -1.669 60.472 62.100 0.069 0.000 0.988 15 T CB 1.019 69.970 68.868 0.138 0.000 1.040 15 T HN 0.124 nan 8.240 nan 0.000 0.528 16 P HA 0.009 nan 4.420 nan 0.000 0.216 16 P C 1.594 178.981 177.300 0.145 0.000 1.150 16 P CA 0.858 64.062 63.100 0.173 0.000 0.837 16 P CB -0.081 31.741 31.700 0.203 0.000 0.786 17 I N -0.431 120.218 120.570 0.132 0.000 2.179 17 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 17 I C 2.335 178.478 176.117 0.043 0.000 1.088 17 I CA 2.086 63.358 61.300 -0.047 0.000 1.357 17 I CB -0.736 37.008 38.000 -0.427 0.000 1.051 17 I HN 0.073 nan 8.210 nan 0.000 0.409 18 S N 0.928 116.671 115.700 0.072 0.000 2.406 18 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 18 S C 1.978 176.624 174.600 0.077 0.000 1.020 18 S CA 0.656 58.895 58.200 0.064 0.000 0.965 18 S CB -0.728 62.508 63.200 0.060 0.000 0.798 18 S HN 0.364 nan 8.310 nan 0.000 0.488 19 L N 0.188 121.461 121.223 0.085 0.000 2.027 19 L HA -0.005 4.335 4.340 -0.000 0.000 0.206 19 L C 2.634 179.574 176.870 0.116 0.000 1.074 19 L CA 1.079 55.973 54.840 0.091 0.000 0.745 19 L CB -0.559 41.544 42.059 0.073 0.000 0.898 19 L HN 0.311 nan 8.230 nan 0.000 0.433 20 L N -0.073 121.206 121.223 0.095 0.000 2.083 20 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 20 L C 2.537 179.491 176.870 0.140 0.000 1.083 20 L CA 1.678 56.576 54.840 0.097 0.000 0.752 20 L CB -0.593 41.503 42.059 0.061 0.000 0.899 20 L HN 0.256 nan 8.230 nan 0.000 0.433 21 Q N 0.213 120.083 119.800 0.117 0.000 2.030 21 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 21 Q C 2.036 178.095 176.000 0.098 0.000 0.986 21 Q CA 2.408 58.272 55.803 0.102 0.000 0.843 21 Q CB -0.312 28.473 28.738 0.079 0.000 0.904 21 Q HN 0.655 nan 8.270 nan 0.000 0.420 22 E N -1.109 119.150 120.200 0.098 0.000 2.051 22 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 22 E C 1.885 178.542 176.600 0.096 0.000 0.991 22 E CA 1.268 57.717 56.400 0.080 0.000 0.799 22 E CB -0.383 29.362 29.700 0.075 0.000 0.748 22 E HN 0.500 nan 8.360 nan 0.000 0.449 23 Y N 1.076 121.387 120.300 0.019 0.000 2.114 23 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 23 Y C 2.425 178.331 175.900 0.011 0.000 1.143 23 Y CA 1.907 60.016 58.100 0.015 0.000 1.135 23 Y CB -0.574 37.897 38.460 0.019 0.000 0.980 23 Y HN 0.014 nan 8.280 nan 0.000 0.499 24 G N -1.567 107.413 108.800 0.300 0.000 2.421 24 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.216 24 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.216 24 G C 1.708 176.640 174.900 0.054 0.000 1.171 24 G CA 1.413 46.622 45.100 0.182 0.000 0.775 24 G HN 0.446 nan 8.290 nan 0.000 0.543 25 T N -0.080 114.499 114.554 0.041 0.000 2.803 25 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 25 T C 2.457 177.145 174.700 -0.019 0.000 1.052 25 T CA 1.778 63.886 62.100 0.012 0.000 1.136 25 T CB -0.182 68.697 68.868 0.018 0.000 0.864 25 T HN 0.272 nan 8.240 nan 0.000 0.467 26 R N 1.235 121.704 120.500 -0.051 0.000 2.115 26 R HA 0.107 4.447 4.340 -0.000 0.000 0.230 26 R C 2.054 178.297 176.300 -0.096 0.000 1.111 26 R CA 1.401 57.450 56.100 -0.085 0.000 0.976 26 R CB -0.512 29.707 30.300 -0.135 0.000 0.870 26 R HN 0.741 nan 8.270 nan 0.000 0.445 27 I N -3.514 116.989 120.570 -0.111 0.000 3.861 27 I HA 0.443 4.613 4.170 -0.000 0.000 0.329 27 I C 0.615 176.712 176.117 -0.034 0.000 1.321 27 I CA 0.330 61.579 61.300 -0.085 0.000 1.126 27 I CB 0.254 38.188 38.000 -0.109 0.000 1.018 27 I HN 0.204 nan 8.210 nan 0.000 0.407 28 G N 2.280 111.066 108.800 -0.023 0.000 2.176 28 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 28 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 28 G C 0.068 174.971 174.900 0.004 0.000 1.024 28 G CA 0.136 45.231 45.100 -0.008 0.000 0.755 28 G HN 0.609 nan 8.290 nan 0.000 0.507 29 K N 0.858 121.267 120.400 0.015 0.000 3.029 29 K HA 0.271 4.591 4.320 -0.000 0.000 0.169 29 K C 0.167 176.785 176.600 0.029 0.000 1.090 29 K CA -0.438 55.863 56.287 0.024 0.000 0.883 29 K CB 0.821 33.347 32.500 0.043 0.000 1.080 29 K HN 0.180 nan 8.250 nan 0.000 0.613 30 T N 3.251 117.816 114.554 0.019 0.000 2.902 30 T HA 0.063 4.413 4.350 -0.000 0.000 0.301 30 T C -2.264 172.433 174.700 -0.005 0.000 1.012 30 T CA -0.760 61.353 62.100 0.022 0.000 1.151 30 T CB 0.140 69.022 68.868 0.023 0.000 0.946 30 T HN 0.114 nan 8.240 nan 0.000 0.542 31 P HA 0.237 nan 4.420 nan 0.000 0.268 31 P C -1.011 176.184 177.300 -0.176 0.000 1.204 31 P CA -0.246 62.763 63.100 -0.152 0.000 0.768 31 P CB 0.456 32.058 31.700 -0.164 0.000 0.842 32 V N 4.735 124.484 119.914 -0.275 0.000 2.531 32 V HA 0.337 4.457 4.120 -0.000 0.000 0.301 32 V C -0.710 175.232 176.094 -0.253 0.000 1.034 32 V CA -0.537 61.680 62.300 -0.138 0.000 0.865 32 V CB 1.125 32.918 31.823 -0.050 0.000 0.995 32 V HN 0.389 nan 8.190 nan 0.000 0.424 33 Y N 1.960 122.296 120.300 0.062 0.000 2.360 33 Y HA 0.544 5.093 4.550 -0.000 0.000 0.337 33 Y C 0.219 176.240 175.900 0.203 0.000 1.039 33 Y CA -0.661 57.524 58.100 0.142 0.000 1.109 33 Y CB 1.461 39.988 38.460 0.112 0.000 1.201 33 Y HN 0.519 nan 8.280 nan 0.000 0.458 34 D N 3.367 123.964 120.400 0.328 0.000 2.492 34 D HA 0.167 4.807 4.640 -0.000 0.000 0.248 34 D C -1.112 175.135 176.300 -0.087 0.000 1.101 34 D CA -0.615 53.466 54.000 0.136 0.000 0.840 34 D CB 2.569 43.393 40.800 0.041 0.000 1.209 34 D HN 0.367 nan 8.370 nan 0.000 0.524 35 L N 3.746 124.756 121.223 -0.355 0.000 2.385 35 L HA 0.134 4.474 4.340 -0.000 0.000 0.281 35 L C 0.400 177.010 176.870 -0.434 0.000 1.106 35 L CA 0.302 54.556 54.840 -0.977 0.000 0.856 35 L CB 0.122 41.777 42.059 -0.674 0.000 1.186 35 L HN 0.433 nan 8.230 nan 0.000 0.453 36 L N 3.686 124.683 121.223 -0.376 0.000 2.221 36 L HA 0.241 4.581 4.340 -0.000 0.000 0.202 36 L C 0.760 177.555 176.870 -0.126 0.000 1.074 36 L CA 0.484 55.221 54.840 -0.171 0.000 0.795 36 L CB -0.257 41.741 42.059 -0.102 0.000 0.960 36 L HN 0.582 nan 8.230 nan 0.000 0.458 37 K N -0.613 119.713 120.400 -0.124 0.000 2.536 37 K HA 0.707 5.027 4.320 -0.000 0.000 0.269 37 K C -1.377 175.191 176.600 -0.054 0.000 0.965 37 K CA -0.567 55.675 56.287 -0.075 0.000 0.860 37 K CB 2.681 35.145 32.500 -0.060 0.000 1.423 37 K HN -0.090 nan 8.250 nan 0.000 0.438 38 A N 1.854 124.619 122.820 -0.092 0.000 2.684 38 A HA 0.272 4.591 4.320 -0.000 0.000 0.289 38 A C -1.082 176.348 177.584 -0.257 0.000 1.139 38 A CA -0.542 51.361 52.037 -0.224 0.000 0.793 38 A CB 0.832 19.822 19.000 -0.018 0.000 1.334 38 A HN 0.686 nan 8.150 nan 0.000 0.408 39 E N 1.550 121.561 120.200 -0.314 0.000 2.259 39 E HA 0.783 5.133 4.350 -0.000 0.000 0.257 39 E C 0.241 176.696 176.600 -0.242 0.000 0.998 39 E CA 0.179 56.452 56.400 -0.211 0.000 0.866 39 E CB 2.107 31.721 29.700 -0.144 0.000 1.220 39 E HN 1.545 nan 8.360 nan 0.000 0.415 45 P HA 0.091 nan 4.420 nan 0.000 0.265 45 P C -0.423 176.744 177.300 -0.222 0.000 1.193 45 P CA 0.325 63.306 63.100 -0.197 0.000 0.765 45 P CB 0.571 32.229 31.700 -0.070 0.000 0.823 46 N N 2.536 120.982 118.700 -0.422 0.000 2.549 46 N HA 0.292 5.032 4.740 -0.000 0.000 0.290 46 N C -1.541 173.738 175.510 -0.386 0.000 1.122 46 N CA -0.416 52.486 53.050 -0.246 0.000 0.885 46 N CB 0.636 39.044 38.487 -0.130 0.000 1.455 46 N HN 0.077 nan 8.380 nan 0.000 0.521 47 F N 1.053 121.052 119.950 0.081 0.000 2.450 47 F HA 0.421 4.948 4.527 -0.000 0.000 0.332 47 F C 0.587 176.464 175.800 0.127 0.000 1.093 47 F CA -0.357 57.711 58.000 0.113 0.000 1.003 47 F CB 2.198 41.344 39.000 0.244 0.000 1.151 47 F HN 0.120 nan 8.300 nan 0.000 0.474 48 T N 3.694 118.376 114.554 0.214 0.000 2.815 48 T HA 0.525 4.875 4.350 -0.000 0.000 0.289 48 T C -1.150 173.572 174.700 0.037 0.000 1.000 48 T CA -0.431 61.751 62.100 0.137 0.000 0.958 48 T CB 0.249 69.139 68.868 0.036 0.000 0.944 48 T HN 0.201 nan 8.240 nan 0.000 0.442 49 F N 1.868 121.886 119.950 0.113 0.000 2.532 49 F HA 0.609 5.136 4.527 0.000 0.000 0.321 49 F C 0.470 176.331 175.800 0.101 0.000 1.089 49 F CA -1.132 56.937 58.000 0.116 0.000 0.926 49 F CB 1.883 40.965 39.000 0.136 0.000 1.168 49 F HN 0.276 nan 8.300 nan 0.000 0.459 50 R N 2.208 122.856 120.500 0.247 0.000 2.532 50 R HA 0.779 5.119 4.340 -0.000 0.000 0.295 50 R C -1.864 174.507 176.300 0.118 0.000 0.968 50 R CA -0.628 55.553 56.100 0.135 0.000 0.916 50 R CB 1.867 32.196 30.300 0.047 0.000 1.124 50 R HN 0.592 nan 8.270 nan 0.000 0.463 51 V N 3.244 123.148 119.914 -0.018 0.000 2.628 51 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 51 V C -1.073 174.895 176.094 -0.210 0.000 1.045 51 V CA -0.208 61.919 62.300 -0.289 0.000 0.905 51 V CB 2.314 33.897 31.823 -0.400 0.000 0.997 51 V HN 0.910 nan 8.190 nan 0.000 0.436 52 T N 5.464 119.871 114.554 -0.245 0.000 2.824 52 T HA 0.577 4.927 4.350 -0.000 0.000 0.282 52 T C -0.846 173.775 174.700 -0.131 0.000 0.993 52 T CA -0.295 61.722 62.100 -0.139 0.000 0.967 52 T CB 1.481 70.295 68.868 -0.089 0.000 0.960 52 T HN 0.512 nan 8.240 nan 0.000 0.441 53 V N 3.688 123.556 119.914 -0.076 0.000 2.320 53 V HA 0.616 4.736 4.120 -0.000 0.000 0.268 53 V C 1.018 177.114 176.094 0.002 0.000 1.021 53 V CA 0.129 62.410 62.300 -0.031 0.000 0.813 53 V CB 0.153 31.973 31.823 -0.006 0.000 1.054 53 V HN 1.264 nan 8.190 nan 0.000 0.444 54 G N 4.232 113.032 108.800 -0.001 0.000 2.574 54 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.301 54 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.301 54 G C 0.540 175.441 174.900 0.002 0.000 1.166 54 G CA 0.703 45.808 45.100 0.008 0.000 0.971 54 G HN 0.533 nan 8.290 nan 0.000 0.542 55 D N 1.309 121.716 120.400 0.012 0.000 2.348 55 D HA 0.151 4.791 4.640 -0.000 0.000 0.211 55 D C 1.044 177.342 176.300 -0.002 0.000 0.998 55 D CA 1.231 55.235 54.000 0.007 0.000 0.873 55 D CB 0.095 40.906 40.800 0.018 0.000 0.925 55 D HN 0.358 nan 8.370 nan 0.000 0.524 56 T N 0.569 115.122 114.554 -0.002 0.000 2.875 56 T HA 0.440 4.790 4.350 -0.000 0.000 0.284 56 T C 0.232 174.895 174.700 -0.063 0.000 0.995 56 T CA -0.520 61.562 62.100 -0.031 0.000 1.060 56 T CB 1.731 70.603 68.868 0.007 0.000 0.967 56 T HN 0.022 nan 8.240 nan 0.000 0.476 57 S N 0.525 116.169 115.700 -0.095 0.000 2.537 57 S HA 0.789 5.259 4.470 -0.000 0.000 0.271 57 S C -0.640 173.901 174.600 -0.098 0.000 1.148 57 S CA -1.060 57.087 58.200 -0.087 0.000 0.868 57 S CB 0.636 63.798 63.200 -0.063 0.000 1.115 57 S HN 1.241 nan 8.310 nan 0.000 0.461 58 C N -0.287 118.972 119.300 -0.069 0.000 3.321 58 C HA 0.934 5.394 4.460 -0.000 0.000 0.329 58 C C -0.459 174.532 174.990 0.002 0.000 1.394 58 C CA -0.528 58.460 59.018 -0.049 0.000 1.291 58 C CB 0.871 28.572 27.740 -0.064 0.000 1.606 58 C HN 0.990 nan 8.230 nan 0.000 0.463 59 T N 0.462 115.030 114.554 0.022 0.000 2.887 59 T HA 0.848 5.198 4.350 -0.000 0.000 0.288 59 T C 0.067 174.818 174.700 0.085 0.000 1.021 59 T CA 0.013 62.152 62.100 0.065 0.000 1.000 59 T CB 1.741 70.638 68.868 0.047 0.000 1.034 59 T HN 1.431 nan 8.240 nan 0.000 0.467 60 G N 0.976 109.858 108.800 0.137 0.000 2.563 60 G HA2 0.670 4.630 3.960 -0.000 0.000 0.302 60 G HA3 0.670 4.630 3.960 -0.000 0.000 0.302 60 G C -1.657 173.344 174.900 0.168 0.000 1.301 60 G CA -0.662 44.519 45.100 0.135 0.000 0.965 60 G HN 0.574 nan 8.290 nan 0.000 0.480 61 Q N -0.885 118.998 119.800 0.139 0.000 2.394 61 Q HA 0.723 5.063 4.340 -0.000 0.000 0.273 61 Q C -0.399 175.693 176.000 0.153 0.000 1.089 61 Q CA -0.982 54.913 55.803 0.153 0.000 0.812 61 Q CB 2.948 31.745 28.738 0.099 0.000 1.353 61 Q HN 0.884 nan 8.270 nan 0.000 0.438 62 G N 0.700 109.620 108.800 0.199 0.000 2.601 62 G HA2 0.374 4.334 3.960 -0.000 0.000 0.291 62 G HA3 0.374 4.334 3.960 -0.000 0.000 0.291 62 G C -2.674 172.374 174.900 0.245 0.000 1.456 62 G CA -0.910 44.299 45.100 0.182 0.000 0.804 62 G HN 0.339 nan 8.290 nan 0.000 0.499 63 P HA 0.053 nan 4.420 nan 0.000 0.239 63 P C 0.468 177.979 177.300 0.353 0.000 1.184 63 P CA 0.840 64.060 63.100 0.201 0.000 0.760 63 P CB 0.301 32.069 31.700 0.113 0.000 0.884 64 S N -2.300 113.621 115.700 0.368 0.000 2.596 64 S HA 0.380 4.850 4.470 -0.000 0.000 0.270 64 S C 0.779 175.292 174.600 -0.146 0.000 1.155 64 S CA -0.896 57.405 58.200 0.167 0.000 0.827 64 S CB 1.849 65.064 63.200 0.024 0.000 1.130 64 S HN -0.251 nan 8.310 nan 0.000 0.467 65 K N 0.909 120.859 120.400 -0.750 0.000 2.057 65 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 65 K C 1.931 178.214 176.600 -0.528 0.000 1.049 65 K CA 1.389 57.297 56.287 -0.632 0.000 0.931 65 K CB -0.253 31.879 32.500 -0.613 0.000 0.714 65 K HN 0.650 nan 8.250 nan 0.000 0.440 66 K N 0.885 121.060 120.400 -0.376 0.000 2.097 66 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 66 K C 2.084 178.600 176.600 -0.140 0.000 1.050 66 K CA 1.085 57.188 56.287 -0.307 0.000 0.938 66 K CB -0.029 32.374 32.500 -0.162 0.000 0.718 66 K HN 0.114 nan 8.250 nan 0.000 0.442 67 A N 0.924 123.718 122.820 -0.042 0.000 1.930 67 A HA -0.034 4.285 4.320 -0.000 0.000 0.217 67 A C 2.257 179.875 177.584 0.057 0.000 1.175 67 A CA 1.595 53.665 52.037 0.056 0.000 0.627 67 A CB -0.578 18.461 19.000 0.065 0.000 0.815 67 A HN 0.445 nan 8.150 nan 0.000 0.443 68 A N -0.057 122.787 122.820 0.041 0.000 1.969 68 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 68 A C 2.083 179.681 177.584 0.023 0.000 1.169 68 A CA 1.586 53.700 52.037 0.128 0.000 0.635 68 A CB -0.331 18.892 19.000 0.372 0.000 0.810 68 A HN 0.531 nan 8.150 nan 0.000 0.445 69 K N -1.101 119.133 120.400 -0.277 0.000 2.097 69 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 69 K C 1.920 178.400 176.600 -0.199 0.000 1.050 69 K CA 1.203 57.254 56.287 -0.392 0.000 0.938 69 K CB -0.342 31.561 32.500 -0.994 0.000 0.718 69 K HN 0.559 nan 8.250 nan 0.000 0.442 70 H N 0.999 119.993 119.070 -0.127 0.000 2.387 70 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 70 H C 2.158 177.491 175.328 0.009 0.000 1.090 70 H CA 1.428 57.445 56.048 -0.052 0.000 1.332 70 H CB 0.190 29.914 29.762 -0.063 0.000 1.386 70 H HN 0.008 nan 8.280 nan 0.000 0.516 71 K N 1.180 121.662 120.400 0.136 0.000 2.026 71 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 71 K C 2.295 178.956 176.600 0.102 0.000 1.048 71 K CA 1.434 57.785 56.287 0.108 0.000 0.929 71 K CB -0.463 32.098 32.500 0.101 0.000 0.713 71 K HN 0.164 nan 8.250 nan 0.000 0.439 72 A N 0.467 123.362 122.820 0.125 0.000 1.902 72 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 72 A C 2.370 180.019 177.584 0.108 0.000 1.181 72 A CA 2.109 54.225 52.037 0.131 0.000 0.623 72 A CB -1.076 18.049 19.000 0.207 0.000 0.818 72 A HN 0.437 nan 8.150 nan 0.000 0.443 73 A N -0.450 122.457 122.820 0.144 0.000 1.902 73 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 73 A C 2.024 179.643 177.584 0.058 0.000 1.181 73 A CA 1.793 53.896 52.037 0.110 0.000 0.623 73 A CB -0.547 18.537 19.000 0.139 0.000 0.818 73 A HN 0.669 nan 8.150 nan 0.000 0.443 74 E N -0.229 120.015 120.200 0.072 0.000 2.058 74 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 74 E C 1.878 178.496 176.600 0.030 0.000 0.997 74 E CA 1.559 57.989 56.400 0.050 0.000 0.801 74 E CB -0.141 29.596 29.700 0.061 0.000 0.746 74 E HN 0.314 nan 8.360 nan 0.000 0.450 75 V N 1.106 121.042 119.914 0.037 0.000 2.343 75 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 75 V C 2.421 178.528 176.094 0.023 0.000 1.051 75 V CA 1.810 64.127 62.300 0.030 0.000 1.036 75 V CB -0.752 31.087 31.823 0.026 0.000 0.654 75 V HN 0.451 nan 8.190 nan 0.000 0.451 76 A N -0.369 122.453 122.820 0.004 0.000 1.902 76 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 76 A C 2.224 179.780 177.584 -0.047 0.000 1.181 76 A CA 1.766 53.792 52.037 -0.018 0.000 0.623 76 A CB -0.517 18.455 19.000 -0.046 0.000 0.818 76 A HN 0.495 nan 8.150 nan 0.000 0.443 77 L N -0.843 120.334 121.223 -0.077 0.000 2.017 77 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 77 L C 2.632 179.438 176.870 -0.107 0.000 1.073 77 L CA 1.820 56.566 54.840 -0.156 0.000 0.745 77 L CB -0.407 41.590 42.059 -0.104 0.000 0.894 77 L HN 0.341 nan 8.230 nan 0.000 0.432 78 K N -1.199 119.182 120.400 -0.032 0.000 2.063 78 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 78 K C 2.231 178.833 176.600 0.004 0.000 1.048 78 K CA 1.456 57.737 56.287 -0.008 0.000 0.928 78 K CB -0.283 32.228 32.500 0.019 0.000 0.713 78 K HN 0.382 nan 8.250 nan 0.000 0.442 79 H N 0.953 119.988 119.070 -0.058 0.000 2.299 79 H HA -0.052 4.504 4.556 0.000 0.000 0.302 79 H C 2.066 177.362 175.328 -0.054 0.000 1.078 79 H CA 1.488 57.509 56.048 -0.045 0.000 1.323 79 H CB -0.098 29.641 29.762 -0.037 0.000 1.381 79 H HN 0.083 nan 8.280 nan 0.000 0.498 80 L N 0.877 122.083 121.223 -0.029 0.000 2.129 80 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 80 L C 1.473 178.278 176.870 -0.108 0.000 1.087 80 L CA 1.158 55.946 54.840 -0.088 0.000 0.757 80 L CB -0.211 41.741 42.059 -0.177 0.000 0.896 80 L HN 0.176 nan 8.230 nan 0.000 0.434 81 K N 0.000 120.326 120.400 -0.123 0.000 2.780 81 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 81 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 81 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 81 K HN 0.000 nan 8.250 nan 0.000 0.543