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 3lh2_1_U DATA FIRST_RESID 7 DATA SEQUENCE LTEYTLQANW FDITGILWLL GQVDGKIINS DVQAFVLLRV ALPAAKVAEF DATA SEQUENCE SAKLADFSGG SLQLLAIE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.890 176.870 0.033 0.000 1.165 7 L CA 0.000 54.858 54.840 0.030 0.000 0.813 7 L CB 0.000 42.071 42.059 0.019 0.000 0.961 8 T N 0.587 115.183 114.554 0.070 0.000 2.925 8 T HA 0.681 5.031 4.350 -0.000 0.000 0.285 8 T C -0.365 174.376 174.700 0.067 0.000 1.021 8 T CA -0.782 61.344 62.100 0.043 0.000 1.042 8 T CB 1.952 70.868 68.868 0.079 0.000 1.037 8 T HN 0.401 nan 8.240 nan 0.000 0.481 9 E N 0.677 120.819 120.200 -0.096 0.000 2.191 9 E HA 0.540 4.890 4.350 -0.000 0.000 0.274 9 E C -1.390 175.059 176.600 -0.251 0.000 0.948 9 E CA -0.674 55.693 56.400 -0.054 0.000 0.802 9 E CB 1.510 31.176 29.700 -0.057 0.000 1.137 9 E HN 0.540 nan 8.360 nan 0.000 0.397 10 Y N -0.456 119.844 120.300 0.000 0.000 2.588 10 Y HA 0.269 4.818 4.550 -0.000 0.000 0.343 10 Y C 0.187 176.090 175.900 0.005 0.000 1.065 10 Y CA -0.905 57.196 58.100 0.001 0.000 1.038 10 Y CB 2.127 40.588 38.460 0.001 0.000 1.297 10 Y HN 0.464 nan 8.280 nan 0.000 0.467 11 T N 0.015 114.669 114.554 0.167 0.000 2.945 11 T HA 0.808 5.158 4.350 -0.000 0.000 0.286 11 T C -1.471 173.288 174.700 0.099 0.000 1.025 11 T CA -0.724 61.438 62.100 0.104 0.000 1.039 11 T CB 1.935 70.842 68.868 0.066 0.000 1.068 11 T HN 0.486 nan 8.240 nan 0.000 0.497 12 L N 0.892 122.157 121.223 0.071 0.000 2.565 12 L HA 0.457 4.797 4.340 -0.000 0.000 0.261 12 L C -1.073 175.828 176.870 0.053 0.000 0.932 12 L CA -0.402 54.470 54.840 0.054 0.000 0.878 12 L CB 2.302 44.389 42.059 0.045 0.000 1.333 12 L HN 0.985 nan 8.230 nan 0.000 0.409 13 Q N 3.625 123.452 119.800 0.044 0.000 2.316 13 Q HA 0.914 5.254 4.340 -0.000 0.000 0.264 13 Q C -1.583 174.450 176.000 0.054 0.000 0.987 13 Q CA -0.427 55.410 55.803 0.056 0.000 0.852 13 Q CB 1.977 30.734 28.738 0.032 0.000 1.287 13 Q HN 0.901 nan 8.270 nan 0.000 0.448 14 A N 3.125 125.989 122.820 0.074 0.000 2.604 14 A HA 0.442 4.762 4.320 -0.000 0.000 0.295 14 A C -1.270 176.378 177.584 0.107 0.000 1.067 14 A CA -0.845 51.236 52.037 0.073 0.000 0.683 14 A CB 1.248 20.278 19.000 0.049 0.000 1.281 14 A HN 0.991 nan 8.150 nan 0.000 0.407 15 N N -0.103 118.673 118.700 0.126 0.000 2.444 15 N HA 0.149 4.888 4.740 -0.000 0.000 0.255 15 N C 0.567 176.194 175.510 0.196 0.000 1.255 15 N CA 0.110 53.271 53.050 0.185 0.000 0.933 15 N CB 0.417 39.032 38.487 0.213 0.000 1.143 15 N HN 0.803 nan 8.380 nan 0.000 0.453 16 W N 2.157 123.456 121.300 -0.001 0.000 2.342 16 W HA -0.043 4.617 4.660 0.001 0.000 0.297 16 W C 0.808 177.223 176.519 -0.172 0.000 1.213 16 W CA 0.929 58.192 57.345 -0.135 0.000 1.251 16 W CB -0.292 29.000 29.460 -0.279 0.000 1.136 16 W HN 0.617 nan 8.180 nan 0.000 0.526 17 F N 0.238 120.285 119.950 0.162 0.000 2.699 17 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 17 F C 1.642 177.373 175.800 -0.114 0.000 1.154 17 F CA 1.022 59.012 58.000 -0.017 0.000 1.457 17 F CB -0.237 38.839 39.000 0.127 0.000 1.106 17 F HN -0.191 nan 8.300 nan 0.000 0.585 18 D N -0.598 119.829 120.400 0.044 0.000 2.369 18 D HA 0.083 4.723 4.640 -0.000 0.000 0.211 18 D C 2.339 178.599 176.300 -0.066 0.000 1.077 18 D CA 0.346 54.349 54.000 0.004 0.000 0.842 18 D CB 0.324 41.150 40.800 0.042 0.000 0.947 18 D HN 0.138 nan 8.370 nan 0.000 0.509 19 I N 1.461 121.929 120.570 -0.170 0.000 2.252 19 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 19 I C 2.594 178.628 176.117 -0.138 0.000 1.102 19 I CA 1.288 62.487 61.300 -0.167 0.000 1.385 19 I CB -1.436 36.404 38.000 -0.265 0.000 1.064 19 I HN 0.060 nan 8.210 nan 0.000 0.414 20 T N -0.887 113.549 114.554 -0.196 0.000 2.788 20 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 20 T C 2.087 176.779 174.700 -0.012 0.000 1.044 20 T CA 1.213 63.246 62.100 -0.110 0.000 1.139 20 T CB -1.153 67.625 68.868 -0.149 0.000 0.867 20 T HN 0.349 nan 8.240 nan 0.000 0.454 21 G N 1.536 110.315 108.800 -0.035 0.000 2.440 21 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 21 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 21 G C 1.521 176.491 174.900 0.117 0.000 1.154 21 G CA 0.894 46.004 45.100 0.017 0.000 0.767 21 G HN 0.571 nan 8.290 nan 0.000 0.552 22 I N -0.068 120.535 120.570 0.056 0.000 2.163 22 I HA -0.159 4.011 4.170 -0.000 0.000 0.240 22 I C 2.891 179.051 176.117 0.071 0.000 1.081 22 I CA 0.702 62.036 61.300 0.057 0.000 1.353 22 I CB -0.486 37.526 38.000 0.018 0.000 1.054 22 I HN 0.180 nan 8.210 nan 0.000 0.407 23 L N 0.049 121.306 121.223 0.056 0.000 2.021 23 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 23 L C 2.348 179.277 176.870 0.098 0.000 1.074 23 L CA 2.260 57.132 54.840 0.054 0.000 0.760 23 L CB -1.422 40.660 42.059 0.038 0.000 0.889 23 L HN 0.656 nan 8.230 nan 0.000 0.433 24 W N -0.037 121.239 121.300 -0.041 0.000 2.353 24 W HA -0.176 4.484 4.660 -0.000 0.000 0.319 24 W C 2.341 178.842 176.519 -0.029 0.000 1.207 24 W CA 2.281 59.605 57.345 -0.033 0.000 1.291 24 W CB -0.397 29.043 29.460 -0.034 0.000 1.159 24 W HN 0.257 nan 8.180 nan 0.000 0.478 25 L N 0.166 121.529 121.223 0.233 0.000 2.131 25 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 25 L C 2.396 179.220 176.870 -0.076 0.000 1.092 25 L CA 0.846 55.712 54.840 0.045 0.000 0.759 25 L CB -1.051 41.094 42.059 0.143 0.000 0.903 25 L HN 0.131 nan 8.230 nan 0.000 0.435 26 L N 0.171 121.370 121.223 -0.040 0.000 2.056 26 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 26 L C 2.397 179.208 176.870 -0.098 0.000 1.078 26 L CA 1.981 56.787 54.840 -0.057 0.000 0.749 26 L CB -1.021 41.024 42.059 -0.024 0.000 0.901 26 L HN 0.126 nan 8.230 nan 0.000 0.433 27 G N -1.665 107.055 108.800 -0.134 0.000 2.448 27 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 27 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 27 G C 1.435 176.208 174.900 -0.211 0.000 1.127 27 G CA 0.490 45.493 45.100 -0.161 0.000 0.766 27 G HN 0.518 nan 8.290 nan 0.000 0.552 28 Q N -0.326 119.297 119.800 -0.295 0.000 2.369 28 Q HA 0.009 4.349 4.340 -0.000 0.000 0.206 28 Q C 1.976 177.870 176.000 -0.177 0.000 0.963 28 Q CA 1.078 56.703 55.803 -0.297 0.000 0.894 28 Q CB 0.173 28.667 28.738 -0.406 0.000 0.965 28 Q HN 0.577 nan 8.270 nan 0.000 0.475 29 V N -3.390 116.442 119.914 -0.136 0.000 3.085 29 V HA 0.181 4.301 4.120 -0.000 0.000 0.345 29 V C -0.500 175.551 176.094 -0.071 0.000 1.397 29 V CA -0.350 61.894 62.300 -0.092 0.000 1.165 29 V CB 0.114 31.888 31.823 -0.080 0.000 1.153 29 V HN 0.122 nan 8.190 nan 0.000 0.495 30 D N 0.679 121.032 120.400 -0.078 0.000 2.746 30 D HA -0.125 4.515 4.640 -0.000 0.000 0.236 30 D C 0.718 176.994 176.300 -0.040 0.000 1.129 30 D CA 1.388 55.354 54.000 -0.056 0.000 0.691 30 D CB -0.995 39.779 40.800 -0.043 0.000 1.077 30 D HN 0.819 nan 8.370 nan 0.000 0.432 31 G N -0.590 108.183 108.800 -0.044 0.000 2.705 31 G HA2 0.766 4.726 3.960 -0.000 0.000 0.299 31 G HA3 0.766 4.726 3.960 -0.000 0.000 0.299 31 G C -0.465 174.424 174.900 -0.018 0.000 1.315 31 G CA -0.056 45.030 45.100 -0.024 0.000 1.045 31 G HN 0.323 nan 8.290 nan 0.000 0.517 32 K N -2.415 117.984 120.400 -0.003 0.000 2.598 32 K HA 0.498 4.818 4.320 -0.000 0.000 0.271 32 K C -1.093 175.514 176.600 0.011 0.000 0.947 32 K CA -0.786 55.502 56.287 0.000 0.000 0.854 32 K CB 0.858 33.358 32.500 -0.001 0.000 1.401 32 K HN 0.791 nan 8.250 nan 0.000 0.415 33 I N 3.069 123.645 120.570 0.011 0.000 2.436 33 I HA 0.165 4.335 4.170 -0.000 0.000 0.289 33 I C 1.719 177.847 176.117 0.018 0.000 1.083 33 I CA -0.796 60.514 61.300 0.017 0.000 1.372 33 I CB -0.454 37.554 38.000 0.014 0.000 1.408 33 I HN 0.738 nan 8.210 nan 0.000 0.516 34 I N 4.213 124.797 120.570 0.023 0.000 2.233 34 I HA -0.014 4.156 4.170 -0.000 0.000 0.243 34 I C 1.101 177.229 176.117 0.018 0.000 1.093 34 I CA 1.307 62.619 61.300 0.019 0.000 1.380 34 I CB -0.708 37.304 38.000 0.021 0.000 1.067 34 I HN 0.881 nan 8.210 nan 0.000 0.413 35 N N 0.022 118.736 118.700 0.022 0.000 3.106 35 N HA 0.301 5.041 4.740 -0.000 0.000 0.253 35 N C -0.944 174.583 175.510 0.028 0.000 1.506 35 N CA -0.414 52.649 53.050 0.022 0.000 0.876 35 N CB 1.580 40.079 38.487 0.020 0.000 1.452 35 N HN 0.011 nan 8.380 nan 0.000 0.542 36 S N -1.436 114.282 115.700 0.030 0.000 2.607 36 S HA 0.749 5.219 4.470 -0.000 0.000 0.273 36 S C -1.863 172.760 174.600 0.039 0.000 1.148 36 S CA -0.686 57.536 58.200 0.038 0.000 0.833 36 S CB 2.154 65.377 63.200 0.039 0.000 1.130 36 S HN 0.865 nan 8.310 nan 0.000 0.470 37 D N -0.138 120.291 120.400 0.049 0.000 2.836 37 D HA 0.468 5.108 4.640 -0.000 0.000 0.215 37 D C -1.624 174.708 176.300 0.054 0.000 1.255 37 D CA -0.298 53.728 54.000 0.043 0.000 0.822 37 D CB 2.081 42.905 40.800 0.040 0.000 1.656 37 D HN 0.526 nan 8.370 nan 0.000 0.511 38 V N 3.609 123.544 119.914 0.036 0.000 2.483 38 V HA 0.630 4.750 4.120 -0.000 0.000 0.295 38 V C -0.066 176.019 176.094 -0.016 0.000 1.035 38 V CA -0.402 61.917 62.300 0.033 0.000 0.896 38 V CB 1.620 33.458 31.823 0.025 0.000 0.986 38 V HN 0.528 nan 8.190 nan 0.000 0.447 39 Q N 1.761 121.541 119.800 -0.034 0.000 2.391 39 Q HA 0.724 5.064 4.340 -0.000 0.000 0.279 39 Q C -1.089 174.741 176.000 -0.283 0.000 1.028 39 Q CA -0.698 54.984 55.803 -0.203 0.000 0.836 39 Q CB 2.865 31.419 28.738 -0.307 0.000 1.414 39 Q HN 0.874 nan 8.270 nan 0.000 0.397 40 A N 1.726 124.306 122.820 -0.400 0.000 2.324 40 A HA 0.889 5.209 4.320 -0.000 0.000 0.330 40 A C -1.335 175.936 177.584 -0.522 0.000 1.165 40 A CA -0.196 51.669 52.037 -0.286 0.000 0.813 40 A CB 0.512 19.429 19.000 -0.138 0.000 1.197 40 A HN 0.543 nan 8.150 nan 0.000 0.484 41 F N 0.300 120.266 119.950 0.026 0.000 2.620 41 F HA 0.531 5.058 4.527 0.000 0.000 0.320 41 F C -0.124 175.694 175.800 0.031 0.000 1.069 41 F CA -0.858 57.159 58.000 0.029 0.000 0.953 41 F CB 2.351 41.370 39.000 0.031 0.000 1.322 41 F HN 0.294 nan 8.300 nan 0.000 0.479 42 V N 3.401 123.463 119.914 0.247 0.000 2.370 42 V HA 0.318 4.438 4.120 -0.000 0.000 0.279 42 V C -0.242 175.938 176.094 0.143 0.000 1.029 42 V CA -0.679 61.713 62.300 0.153 0.000 0.870 42 V CB 1.088 32.980 31.823 0.115 0.000 0.984 42 V HN 0.454 nan 8.190 nan 0.000 0.451 43 L N 6.080 127.369 121.223 0.111 0.000 2.260 43 L HA 0.414 4.754 4.340 -0.000 0.000 0.289 43 L C -0.634 176.276 176.870 0.068 0.000 1.057 43 L CA -0.434 54.454 54.840 0.079 0.000 0.811 43 L CB 0.933 43.033 42.059 0.067 0.000 1.184 43 L HN 0.352 nan 8.230 nan 0.000 0.429 44 L N 4.679 125.942 121.223 0.067 0.000 2.307 44 L HA 0.438 4.778 4.340 -0.000 0.000 0.284 44 L C 0.103 177.006 176.870 0.056 0.000 1.023 44 L CA -0.141 54.737 54.840 0.064 0.000 0.810 44 L CB 1.497 43.604 42.059 0.079 0.000 1.231 44 L HN 0.530 nan 8.230 nan 0.000 0.423 45 R N 3.393 123.919 120.500 0.044 0.000 2.229 45 R HA 0.659 4.999 4.340 -0.000 0.000 0.332 45 R C -0.993 175.326 176.300 0.031 0.000 0.989 45 R CA -0.430 55.692 56.100 0.037 0.000 0.842 45 R CB 0.967 31.284 30.300 0.027 0.000 1.119 45 R HN 0.518 nan 8.270 nan 0.000 0.456 46 V N 0.795 120.730 119.914 0.035 0.000 2.919 46 V HA 0.964 5.084 4.120 -0.000 0.000 0.316 46 V C -0.691 175.398 176.094 -0.007 0.000 1.077 46 V CA -0.972 61.336 62.300 0.014 0.000 0.977 46 V CB 1.808 33.652 31.823 0.034 0.000 1.039 46 V HN 0.818 nan 8.190 nan 0.000 0.441 47 A N 4.581 127.376 122.820 -0.042 0.000 2.374 47 A HA 0.960 5.280 4.320 -0.000 0.000 0.305 47 A C -0.767 176.763 177.584 -0.091 0.000 1.053 47 A CA -0.505 51.504 52.037 -0.047 0.000 0.726 47 A CB 1.341 20.321 19.000 -0.034 0.000 1.229 47 A HN 2.104 nan 8.150 nan 0.000 0.431 48 L N -0.187 120.984 121.223 -0.088 0.000 2.600 48 L HA 0.892 5.232 4.340 -0.000 0.000 0.257 48 L C -2.924 173.904 176.870 -0.070 0.000 1.048 48 L CA -2.136 52.633 54.840 -0.119 0.000 0.869 48 L CB 1.146 43.069 42.059 -0.227 0.000 1.482 48 L HN 0.361 nan 8.230 nan 0.000 0.408 49 P HA 0.340 nan 4.420 nan 0.000 0.276 49 P C 0.603 177.892 177.300 -0.018 0.000 1.243 49 P CA -0.095 62.983 63.100 -0.036 0.000 0.768 49 P CB 1.617 33.295 31.700 -0.036 0.000 0.856 50 A N 3.936 126.753 122.820 -0.006 0.000 1.971 50 A HA -0.257 4.063 4.320 -0.000 0.000 0.222 50 A C 2.087 179.679 177.584 0.014 0.000 1.182 50 A CA 2.237 54.279 52.037 0.008 0.000 0.649 50 A CB -1.384 17.621 19.000 0.008 0.000 0.818 50 A HN 0.591 nan 8.150 nan 0.000 0.458 51 A N -1.335 121.489 122.820 0.007 0.000 2.070 51 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 51 A C 1.977 179.572 177.584 0.019 0.000 1.159 51 A CA 1.613 53.657 52.037 0.011 0.000 0.656 51 A CB -0.174 18.829 19.000 0.004 0.000 0.800 51 A HN 0.443 nan 8.150 nan 0.000 0.453 52 K N -0.833 119.578 120.400 0.019 0.000 2.360 52 K HA 0.188 4.508 4.320 -0.000 0.000 0.196 52 K C 1.631 178.286 176.600 0.091 0.000 1.049 52 K CA 0.428 56.738 56.287 0.038 0.000 1.049 52 K CB 0.034 32.536 32.500 0.003 0.000 0.881 52 K HN 0.284 nan 8.250 nan 0.000 0.542 53 V N 2.212 122.177 119.914 0.085 0.000 2.313 53 V HA -0.350 3.770 4.120 -0.000 0.000 0.253 53 V C 2.463 178.645 176.094 0.147 0.000 1.070 53 V CA 2.452 64.836 62.300 0.140 0.000 1.057 53 V CB -0.690 31.187 31.823 0.090 0.000 0.653 53 V HN 0.332 nan 8.190 nan 0.000 0.450 54 A N -0.736 122.138 122.820 0.091 0.000 1.855 54 A HA -0.257 4.063 4.320 -0.000 0.000 0.215 54 A C 2.310 179.936 177.584 0.070 0.000 1.191 54 A CA 1.816 53.892 52.037 0.064 0.000 0.613 54 A CB -0.595 18.430 19.000 0.042 0.000 0.829 54 A HN 0.634 nan 8.150 nan 0.000 0.442 55 E N -1.104 119.146 120.200 0.083 0.000 2.097 55 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 55 E C 1.834 178.510 176.600 0.126 0.000 1.000 55 E CA 1.571 58.022 56.400 0.085 0.000 0.804 55 E CB -0.286 29.461 29.700 0.079 0.000 0.740 55 E HN 0.652 nan 8.360 nan 0.000 0.454 56 F N 0.881 120.831 119.950 0.000 0.000 2.060 56 F HA -0.188 4.338 4.527 -0.000 0.000 0.295 56 F C 2.595 178.402 175.800 0.011 0.000 1.120 56 F CA 1.650 59.648 58.000 -0.003 0.000 1.205 56 F CB -0.272 38.724 39.000 -0.006 0.000 0.986 56 F HN -0.022 nan 8.300 nan 0.000 0.470 57 S N 0.668 116.301 115.700 -0.112 0.000 2.380 57 S HA -0.299 4.171 4.470 -0.000 0.000 0.229 57 S C 2.169 176.677 174.600 -0.153 0.000 1.043 57 S CA 1.205 59.287 58.200 -0.198 0.000 1.038 57 S CB -0.890 62.284 63.200 -0.043 0.000 0.872 57 S HN 0.584 nan 8.310 nan 0.000 0.456 58 A N 1.741 124.520 122.820 -0.068 0.000 1.851 58 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 58 A C 2.069 179.627 177.584 -0.043 0.000 1.195 58 A CA 1.535 53.550 52.037 -0.036 0.000 0.622 58 A CB -0.502 18.496 19.000 -0.002 0.000 0.831 58 A HN 0.433 nan 8.150 nan 0.000 0.444 59 K N -1.029 119.343 120.400 -0.046 0.000 2.147 59 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 59 K C 1.851 178.443 176.600 -0.014 0.000 1.049 59 K CA 1.072 57.349 56.287 -0.017 0.000 0.936 59 K CB -0.336 32.164 32.500 0.001 0.000 0.722 59 K HN 0.340 nan 8.250 nan 0.000 0.446 60 L N 1.045 122.176 121.223 -0.153 0.000 2.046 60 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 60 L C 2.232 179.135 176.870 0.055 0.000 1.077 60 L CA 1.720 56.511 54.840 -0.082 0.000 0.747 60 L CB -0.631 41.200 42.059 -0.380 0.000 0.896 60 L HN 0.104 nan 8.230 nan 0.000 0.432 61 A N -1.322 121.484 122.820 -0.023 0.000 1.968 61 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 61 A C 1.882 179.470 177.584 0.007 0.000 1.169 61 A CA 1.611 53.639 52.037 -0.014 0.000 0.638 61 A CB -0.535 18.447 19.000 -0.029 0.000 0.812 61 A HN 0.484 nan 8.150 nan 0.000 0.446 62 D N -1.174 119.248 120.400 0.036 0.000 2.277 62 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 62 D C 1.250 177.607 176.300 0.094 0.000 0.962 62 D CA 0.830 54.859 54.000 0.049 0.000 0.865 62 D CB -0.198 40.632 40.800 0.049 0.000 0.939 62 D HN 0.621 nan 8.370 nan 0.000 0.510 63 F N 0.623 120.552 119.950 -0.036 0.000 2.727 63 F HA 0.120 4.647 4.527 -0.000 0.000 0.302 63 F C 1.189 176.978 175.800 -0.019 0.000 1.097 63 F CA 0.449 58.436 58.000 -0.022 0.000 1.330 63 F CB 0.428 39.415 39.000 -0.021 0.000 1.084 63 F HN -0.124 nan 8.300 nan 0.000 0.578 64 S N -1.344 114.201 115.700 -0.259 0.000 2.911 64 S HA 0.336 4.806 4.470 -0.000 0.000 0.261 64 S C 1.173 175.677 174.600 -0.160 0.000 1.021 64 S CA 0.138 58.138 58.200 -0.333 0.000 1.222 64 S CB -0.155 62.885 63.200 -0.266 0.000 1.171 64 S HN 0.891 nan 8.310 nan 0.000 0.669 65 G N 1.180 109.921 108.800 -0.099 0.000 2.273 65 G HA2 0.138 4.098 3.960 -0.000 0.000 0.280 65 G HA3 0.138 4.098 3.960 -0.000 0.000 0.280 65 G C 1.316 176.186 174.900 -0.050 0.000 1.047 65 G CA 0.510 45.573 45.100 -0.063 0.000 0.869 65 G HN 1.963 nan 8.290 nan 0.000 0.502 66 G N -1.359 107.414 108.800 -0.045 0.000 2.196 66 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.268 66 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.268 66 G C 1.439 176.314 174.900 -0.040 0.000 0.975 66 G CA 1.706 46.784 45.100 -0.037 0.000 0.648 66 G HN 2.360 nan 8.290 nan 0.000 0.538 67 S N -1.436 114.233 115.700 -0.051 0.000 2.605 67 S HA 0.609 5.079 4.470 -0.000 0.000 0.217 67 S C 0.339 174.910 174.600 -0.047 0.000 0.958 67 S CA 0.374 58.546 58.200 -0.046 0.000 0.919 67 S CB 0.592 63.765 63.200 -0.045 0.000 0.780 67 S HN 0.826 nan 8.310 nan 0.000 0.507 68 L N 2.438 123.634 121.223 -0.045 0.000 2.427 68 L HA 0.512 4.852 4.340 -0.000 0.000 0.264 68 L C -1.277 175.573 176.870 -0.033 0.000 0.989 68 L CA -0.086 54.739 54.840 -0.026 0.000 0.865 68 L CB 1.715 43.778 42.059 0.007 0.000 1.209 68 L HN 0.127 nan 8.230 nan 0.000 0.430 69 Q N 3.780 123.558 119.800 -0.036 0.000 2.331 69 Q HA 0.401 4.741 4.340 -0.000 0.000 0.267 69 Q C -1.027 174.956 176.000 -0.028 0.000 1.006 69 Q CA -0.985 54.794 55.803 -0.040 0.000 0.818 69 Q CB 3.033 31.752 28.738 -0.033 0.000 1.276 69 Q HN 0.509 nan 8.270 nan 0.000 0.450 70 L N 3.567 124.770 121.223 -0.034 0.000 2.367 70 L HA 0.294 4.634 4.340 -0.000 0.000 0.275 70 L C -1.080 175.802 176.870 0.020 0.000 1.129 70 L CA 0.305 55.150 54.840 0.009 0.000 0.839 70 L CB 0.319 42.393 42.059 0.025 0.000 1.133 70 L HN 0.485 nan 8.230 nan 0.000 0.453 71 L N 5.514 126.754 121.223 0.030 0.000 2.346 71 L HA 0.690 5.030 4.340 -0.000 0.000 0.276 71 L C 0.397 177.287 176.870 0.032 0.000 1.006 71 L CA -0.796 54.057 54.840 0.022 0.000 0.817 71 L CB 1.584 43.650 42.059 0.011 0.000 1.272 71 L HN 0.792 nan 8.230 nan 0.000 0.421 72 A N 3.973 126.809 122.820 0.027 0.000 2.292 72 A HA 0.641 4.961 4.320 -0.000 0.000 0.265 72 A C -0.202 177.394 177.584 0.021 0.000 1.133 72 A CA -0.197 51.856 52.037 0.027 0.000 0.807 72 A CB 0.262 19.276 19.000 0.023 0.000 1.102 72 A HN 0.664 nan 8.150 nan 0.000 0.502 73 I N 0.255 120.836 120.570 0.019 0.000 2.390 73 I HA 0.471 4.641 4.170 -0.000 0.000 0.283 73 I C 0.821 176.945 176.117 0.012 0.000 1.016 73 I CA -0.244 61.066 61.300 0.015 0.000 1.151 73 I CB 0.936 38.945 38.000 0.016 0.000 1.293 73 I HN 0.915 nan 8.210 nan 0.000 0.458 74 E N 0.000 120.206 120.200 0.011 0.000 0.000 74 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 74 E CA 0.000 56.405 56.400 0.009 0.000 0.000 74 E CB 0.000 29.705 29.700 0.008 0.000 0.000 74 E HN 0.000 nan 8.360 nan 0.000 0.000