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 1hq6_1_C DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRXX DATA SEQUENCE XXXXXXXXXX XXXRAETKNA YIGQINMTTA S 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 E N 0.550 120.744 120.200 -0.010 0.000 2.130 2 E HA -0.163 4.187 4.350 0.000 0.000 0.196 2 E C 1.692 178.285 176.600 -0.013 0.000 0.998 2 E CA 1.226 57.620 56.400 -0.010 0.000 0.806 2 E CB -0.123 29.572 29.700 -0.008 0.000 0.738 2 E HN 0.629 nan 8.360 nan 0.000 0.459 3 L N 1.912 123.126 121.223 -0.015 0.000 1.989 3 L HA -0.214 4.126 4.340 0.000 0.000 0.211 3 L C 1.748 178.605 176.870 -0.023 0.000 1.071 3 L CA 1.981 56.810 54.840 -0.019 0.000 0.749 3 L CB -0.622 41.424 42.059 -0.021 0.000 0.890 3 L HN 0.027 nan 8.230 nan 0.000 0.431 4 D N -0.534 119.852 120.400 -0.024 0.000 2.149 4 D HA -0.207 4.433 4.640 0.000 0.000 0.198 4 D C 2.030 178.318 176.300 -0.021 0.000 0.990 4 D CA 1.489 55.473 54.000 -0.026 0.000 0.839 4 D CB 0.112 40.898 40.800 -0.025 0.000 0.948 4 D HN 0.545 nan 8.370 nan 0.000 0.460 5 A N 1.578 124.389 122.820 -0.016 0.000 1.877 5 A HA -0.201 4.119 4.320 0.000 0.000 0.216 5 A C 2.103 179.679 177.584 -0.013 0.000 1.186 5 A CA 1.313 53.342 52.037 -0.013 0.000 0.620 5 A CB -0.326 18.668 19.000 -0.010 0.000 0.822 5 A HN 0.126 nan 8.150 nan 0.000 0.443 6 K N -0.981 119.411 120.400 -0.014 0.000 2.097 6 K HA -0.095 4.225 4.320 0.000 0.000 0.206 6 K C 1.831 178.421 176.600 -0.016 0.000 1.049 6 K CA 1.227 57.506 56.287 -0.013 0.000 0.933 6 K CB -0.331 32.161 32.500 -0.013 0.000 0.717 6 K HN 0.312 nan 8.250 nan 0.000 0.442 7 L N 1.767 122.977 121.223 -0.021 0.000 2.027 7 L HA -0.141 4.199 4.340 0.000 0.000 0.206 7 L C 1.534 178.390 176.870 -0.023 0.000 1.074 7 L CA 1.728 56.552 54.840 -0.026 0.000 0.745 7 L CB -0.635 41.402 42.059 -0.037 0.000 0.898 7 L HN 0.196 nan 8.230 nan 0.000 0.433 8 N N -0.928 117.760 118.700 -0.021 0.000 2.223 8 N HA -0.193 4.547 4.740 0.000 0.000 0.185 8 N C 1.448 176.951 175.510 -0.012 0.000 1.016 8 N CA 0.816 53.856 53.050 -0.017 0.000 0.863 8 N CB -0.036 38.442 38.487 -0.014 0.000 0.983 8 N HN 0.327 nan 8.380 nan 0.000 0.429 9 K N 0.566 120.959 120.400 -0.011 0.000 2.362 9 K HA -0.036 4.284 4.320 0.000 0.000 0.200 9 K C 1.237 177.833 176.600 -0.007 0.000 1.046 9 K CA 0.652 56.934 56.287 -0.008 0.000 0.952 9 K CB 0.082 32.578 32.500 -0.008 0.000 0.753 9 K HN 0.280 nan 8.250 nan 0.000 0.466 10 L N -0.950 120.267 121.223 -0.009 0.000 2.585 10 L HA 0.159 4.499 4.340 0.000 0.000 0.226 10 L C 1.209 178.075 176.870 -0.007 0.000 1.113 10 L CA 0.283 55.118 54.840 -0.008 0.000 0.876 10 L CB 0.376 42.429 42.059 -0.010 0.000 1.072 10 L HN 0.386 nan 8.230 nan 0.000 0.468 11 G N -0.080 108.716 108.800 -0.008 0.000 2.179 11 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 11 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 11 G C 0.165 175.059 174.900 -0.009 0.000 0.990 11 G CA -0.118 44.979 45.100 -0.006 0.000 0.646 11 G HN 0.052 nan 8.290 nan 0.000 0.517 12 V N 1.795 121.699 119.914 -0.017 0.000 2.567 12 V HA 0.613 4.733 4.120 0.000 0.000 0.289 12 V C 0.119 176.192 176.094 -0.036 0.000 1.049 12 V CA 0.286 62.569 62.300 -0.029 0.000 0.969 12 V CB 1.568 33.367 31.823 -0.041 0.000 0.995 12 V HN 0.633 nan 8.190 nan 0.000 0.471 13 D N 2.423 122.797 120.400 -0.043 0.000 2.671 13 D HA 0.540 5.180 4.640 0.000 0.000 0.232 13 D C -0.277 175.977 176.300 -0.077 0.000 1.114 13 D CA -0.988 52.984 54.000 -0.046 0.000 0.858 13 D CB 1.692 42.477 40.800 -0.026 0.000 1.544 13 D HN 0.280 nan 8.370 nan 0.000 0.471 14 R N 1.005 121.454 120.500 -0.085 0.000 2.586 14 R HA 0.362 4.702 4.340 0.000 0.000 0.306 14 R C -0.211 176.044 176.300 -0.077 0.000 1.079 14 R CA -0.470 55.555 56.100 -0.124 0.000 1.083 14 R CB -0.150 30.074 30.300 -0.127 0.000 1.306 14 R HN 0.443 nan 8.270 nan 0.000 0.567 15 I N 0.908 121.454 120.570 -0.040 0.000 2.474 15 I HA 0.259 4.429 4.170 0.000 0.000 0.287 15 I C 0.277 176.400 176.117 0.010 0.000 1.048 15 I CA -0.186 61.107 61.300 -0.012 0.000 1.383 15 I CB 1.413 39.411 38.000 -0.003 0.000 1.412 15 I HN 0.067 nan 8.210 nan 0.000 0.531 16 A N 7.191 130.024 122.820 0.022 0.000 2.684 16 A HA 0.688 5.008 4.320 0.000 0.000 0.289 16 A C -1.048 176.558 177.584 0.038 0.000 1.139 16 A CA -0.250 51.818 52.037 0.051 0.000 0.793 16 A CB 0.279 19.324 19.000 0.075 0.000 1.334 16 A HN 0.493 nan 8.150 nan 0.000 0.408 17 I N 1.107 121.694 120.570 0.028 0.000 2.603 17 I HA 0.596 4.766 4.170 0.000 0.000 0.300 17 I C 0.561 176.679 176.117 0.002 0.000 1.017 17 I CA -0.158 61.153 61.300 0.019 0.000 1.098 17 I CB 2.284 40.295 38.000 0.018 0.000 1.279 17 I HN 0.522 nan 8.210 nan 0.000 0.437 18 S N 6.256 121.952 115.700 -0.006 0.000 2.451 18 S HA 0.549 5.019 4.470 0.000 0.000 0.301 18 S C -1.756 172.835 174.600 -0.015 0.000 1.116 18 S CA -1.295 56.869 58.200 -0.060 0.000 1.093 18 S CB 1.250 64.415 63.200 -0.057 0.000 1.017 18 S HN 0.493 nan 8.310 nan 0.000 0.482 19 P HA 0.047 nan 4.420 nan 0.000 0.237 19 P C -0.265 177.206 177.300 0.285 0.000 1.178 19 P CA 0.340 63.509 63.100 0.115 0.000 0.766 19 P CB -0.048 31.730 31.700 0.132 0.000 0.876 20 Y N 0.878 121.234 120.300 0.093 0.000 2.300 20 Y HA 0.289 4.839 4.550 0.000 0.000 0.328 20 Y C 1.320 177.230 175.900 0.016 0.000 1.270 20 Y CA -2.037 56.126 58.100 0.106 0.000 1.352 20 Y CB 0.233 38.855 38.460 0.269 0.000 1.286 20 Y HN -0.228 nan 8.280 nan 0.000 0.536 21 K N 1.518 121.958 120.400 0.066 0.000 2.234 21 K HA 0.071 4.391 4.320 0.000 0.000 0.282 21 K C 0.567 177.008 176.600 -0.265 0.000 1.039 21 K CA 0.245 56.468 56.287 -0.107 0.000 0.928 21 K CB 0.651 33.033 32.500 -0.197 0.000 1.039 21 K HN 0.844 nan 8.250 nan 0.000 0.470 22 Q N 2.187 121.883 119.800 -0.173 0.000 2.306 22 Q HA -0.232 4.108 4.340 0.000 0.000 0.179 22 Q C -0.740 175.273 176.000 0.021 0.000 2.892 22 Q CA 1.746 57.447 55.803 -0.171 0.000 0.250 22 Q CB -0.846 27.655 28.738 -0.395 0.000 0.245 22 Q HN 0.666 nan 8.270 nan 0.000 0.415 23 W N 2.874 124.257 121.300 0.139 0.000 2.190 23 W HA 0.336 4.996 4.660 -0.000 0.000 0.330 23 W C 0.740 177.324 176.519 0.109 0.000 1.299 23 W CA 0.578 58.014 57.345 0.152 0.000 1.215 23 W CB -0.136 29.471 29.460 0.245 0.000 1.147 23 W HN 0.305 nan 8.180 nan 0.000 0.563 24 T N 1.370 116.103 114.554 0.299 0.000 2.874 24 T HA 0.714 5.064 4.350 0.000 0.000 0.281 24 T C 0.148 174.893 174.700 0.076 0.000 0.994 24 T CA -0.727 61.456 62.100 0.139 0.000 1.015 24 T CB 1.874 70.799 68.868 0.095 0.000 1.028 24 T HN 0.334 nan 8.240 nan 0.000 0.523 25 R N -0.753 119.735 120.500 -0.021 0.000 2.930 25 R HA 0.704 5.045 4.340 0.000 0.000 0.257 25 R C 0.166 176.449 176.300 -0.029 0.000 1.107 25 R CA -1.137 54.911 56.100 -0.086 0.000 0.999 25 R CB 1.727 31.881 30.300 -0.244 0.000 1.209 25 R HN 0.871 nan 8.270 nan 0.000 0.486 26 G N -0.083 108.701 108.800 -0.027 0.000 2.434 26 G HA2 0.249 4.209 3.960 0.000 0.000 0.330 26 G HA3 0.249 4.209 3.960 0.000 0.000 0.330 26 G C -1.310 173.628 174.900 0.064 0.000 1.155 26 G CA -0.278 44.836 45.100 0.022 0.000 0.917 26 G HN 0.474 nan 8.290 nan 0.000 0.493 27 Y N 1.128 121.417 120.300 -0.018 0.000 2.712 27 Y HA 0.147 4.697 4.550 -0.000 0.000 0.333 27 Y C 1.536 177.434 175.900 -0.003 0.000 1.225 27 Y CA 0.798 58.906 58.100 0.012 0.000 1.499 27 Y CB 0.319 38.792 38.460 0.022 0.000 1.288 27 Y HN 0.695 nan 8.280 nan 0.000 0.575 28 M N 1.370 120.623 119.600 -0.578 0.000 2.961 28 M HA -0.283 4.197 4.480 0.000 0.000 0.198 28 M C -0.318 175.851 176.300 -0.218 0.000 0.610 28 M CA 1.001 56.006 55.300 -0.491 0.000 0.755 28 M CB -1.205 31.090 32.600 -0.507 0.000 2.707 28 M HN 0.683 nan 8.290 nan 0.000 0.299 29 E N 2.802 122.918 120.200 -0.140 0.000 2.338 29 E HA 0.226 4.576 4.350 0.000 0.000 0.272 29 E C -1.897 174.658 176.600 -0.076 0.000 1.029 29 E CA -1.526 54.819 56.400 -0.091 0.000 0.872 29 E CB 0.587 30.237 29.700 -0.082 0.000 1.015 29 E HN 0.126 nan 8.360 nan 0.000 0.417 30 P HA 0.021 nan 4.420 nan 0.000 0.271 30 P C 0.487 177.779 177.300 -0.014 0.000 1.220 30 P CA 0.299 63.382 63.100 -0.028 0.000 0.768 30 P CB 0.970 32.663 31.700 -0.012 0.000 0.848 31 G N 2.241 111.035 108.800 -0.010 0.000 2.195 31 G HA2 -0.185 3.775 3.960 0.000 0.000 0.224 31 G HA3 -0.185 3.775 3.960 0.000 0.000 0.224 31 G C 0.281 175.171 174.900 -0.015 0.000 0.990 31 G CA -0.498 44.605 45.100 0.006 0.000 0.639 31 G HN 0.566 nan 8.290 nan 0.000 0.514 32 N N 0.443 119.121 118.700 -0.037 0.000 2.482 32 N HA 0.471 5.211 4.740 0.000 0.000 0.260 32 N C 0.321 175.828 175.510 -0.005 0.000 1.236 32 N CA 0.177 53.208 53.050 -0.033 0.000 0.938 32 N CB 0.681 39.152 38.487 -0.026 0.000 1.128 32 N HN 0.326 nan 8.380 nan 0.000 0.448 33 I N 0.787 121.360 120.570 0.005 0.000 2.339 33 I HA 0.446 4.616 4.170 0.000 0.000 0.290 33 I C 0.848 176.978 176.117 0.021 0.000 0.994 33 I CA -0.280 61.028 61.300 0.013 0.000 1.191 33 I CB 0.961 38.969 38.000 0.014 0.000 1.343 33 I HN 0.580 nan 8.210 nan 0.000 0.458 34 G N 5.136 113.950 108.800 0.024 0.000 2.459 34 G HA2 -0.142 3.818 3.960 0.000 0.000 0.685 34 G HA3 -0.142 3.818 3.960 0.000 0.000 0.685 34 G C -0.868 174.064 174.900 0.053 0.000 1.303 34 G CA -0.867 44.251 45.100 0.030 0.000 0.907 34 G HN 0.565 nan 8.290 nan 0.000 0.632 35 N N 0.575 119.306 118.700 0.052 0.000 2.535 35 N HA 0.486 5.226 4.740 0.000 0.000 0.294 35 N C 0.639 176.208 175.510 0.098 0.000 1.408 35 N CA 0.603 53.707 53.050 0.091 0.000 0.927 35 N CB 1.155 39.674 38.487 0.054 0.000 1.276 35 N HN 1.076 nan 8.380 nan 0.000 0.505 36 G N -0.230 108.621 108.800 0.085 0.000 3.022 36 G HA2 0.653 4.613 3.960 0.000 0.000 0.284 36 G HA3 0.653 4.613 3.960 0.000 0.000 0.284 36 G C -1.791 173.110 174.900 0.002 0.000 1.375 36 G CA -0.555 44.482 45.100 -0.104 0.000 0.902 36 G HN 0.104 nan 8.290 nan 0.000 0.538 37 Y N -2.759 117.457 120.300 -0.140 0.000 2.609 37 Y HA 0.767 5.317 4.550 -0.000 0.000 0.336 37 Y C -1.169 174.665 175.900 -0.109 0.000 1.129 37 Y CA -1.788 56.211 58.100 -0.168 0.000 1.040 37 Y CB 1.295 39.449 38.460 -0.509 0.000 1.310 37 Y HN 0.459 nan 8.280 nan 0.000 0.460 38 V N 1.905 121.932 119.914 0.189 0.000 2.656 38 V HA 0.743 4.863 4.120 0.000 0.000 0.307 38 V C -0.388 175.761 176.094 0.092 0.000 1.051 38 V CA -0.333 62.038 62.300 0.119 0.000 0.893 38 V CB 1.818 33.680 31.823 0.065 0.000 0.999 38 V HN 1.050 nan 8.190 nan 0.000 0.426 39 T N 2.512 117.109 114.554 0.072 0.000 2.907 39 T HA 0.903 5.253 4.350 0.000 0.000 0.290 39 T C -0.214 174.496 174.700 0.017 0.000 1.066 39 T CA 0.178 62.291 62.100 0.020 0.000 1.012 39 T CB 1.904 70.768 68.868 -0.007 0.000 1.184 39 T HN 1.103 nan 8.240 nan 0.000 0.522 40 G N 0.890 109.692 108.800 0.003 0.000 2.687 40 G HA2 0.633 4.593 3.960 0.000 0.000 0.291 40 G HA3 0.633 4.593 3.960 0.000 0.000 0.291 40 G C -2.269 172.630 174.900 -0.002 0.000 1.420 40 G CA -0.712 44.392 45.100 0.006 0.000 0.796 40 G HN 0.691 nan 8.290 nan 0.000 0.485 41 L N 0.655 121.879 121.223 0.002 0.000 2.349 41 L HA 0.628 4.968 4.340 0.000 0.000 0.278 41 L C -0.023 176.848 176.870 0.001 0.000 0.996 41 L CA -0.535 54.304 54.840 -0.001 0.000 0.825 41 L CB 1.994 44.054 42.059 0.001 0.000 1.243 41 L HN 0.568 nan 8.230 nan 0.000 0.412 42 K N 3.535 123.934 120.400 -0.002 0.000 2.545 42 K HA 0.759 5.079 4.320 0.000 0.000 0.252 42 K C -1.545 175.055 176.600 -0.001 0.000 0.948 42 K CA -0.586 55.702 56.287 0.001 0.000 0.827 42 K CB 1.675 34.175 32.500 -0.000 0.000 1.128 42 K HN 0.408 nan 8.250 nan 0.000 0.429 43 V N 0.313 120.228 119.914 0.002 0.000 2.531 43 V HA 0.661 4.781 4.120 0.000 0.000 0.301 43 V C -0.884 175.214 176.094 0.006 0.000 1.034 43 V CA -0.678 61.623 62.300 0.002 0.000 0.865 43 V CB 1.732 33.555 31.823 0.001 0.000 0.995 43 V HN 0.792 nan 8.190 nan 0.000 0.424 44 D N 2.347 122.750 120.400 0.006 0.000 2.717 44 D HA 0.720 5.360 4.640 0.000 0.000 0.223 44 D C -1.111 175.194 176.300 0.008 0.000 1.240 44 D CA -0.191 53.815 54.000 0.010 0.000 0.801 44 D CB 2.707 43.516 40.800 0.016 0.000 1.556 44 D HN 1.066 nan 8.370 nan 0.000 0.462 45 A N 0.974 123.800 122.820 0.009 0.000 2.374 45 A HA 0.841 5.161 4.320 0.000 0.000 0.305 45 A C -0.335 177.255 177.584 0.010 0.000 1.053 45 A CA -0.378 51.664 52.037 0.008 0.000 0.726 45 A CB 2.026 21.029 19.000 0.006 0.000 1.229 45 A HN 0.485 nan 8.150 nan 0.000 0.431 46 G N -0.597 108.209 108.800 0.010 0.000 2.694 46 G HA2 0.714 4.674 3.960 0.000 0.000 0.290 46 G HA3 0.714 4.674 3.960 0.000 0.000 0.290 46 G C -1.668 173.238 174.900 0.009 0.000 1.386 46 G CA -0.375 44.732 45.100 0.012 0.000 0.872 46 G HN 1.638 nan 8.290 nan 0.000 0.475 47 V N -0.299 119.621 119.914 0.010 0.000 3.114 47 V HA 0.951 5.071 4.120 0.000 0.000 0.308 47 V C -0.729 175.370 176.094 0.008 0.000 1.168 47 V CA -0.847 61.458 62.300 0.008 0.000 1.015 47 V CB 2.274 34.101 31.823 0.006 0.000 1.050 47 V HN 1.265 nan 8.190 nan 0.000 0.433 65 A N 2.637 125.469 122.820 0.019 0.000 1.873 65 A HA -0.196 4.124 4.320 0.000 0.000 0.218 65 A C 1.589 179.186 177.584 0.022 0.000 1.193 65 A CA 2.251 54.298 52.037 0.018 0.000 0.629 65 A CB -0.588 18.417 19.000 0.008 0.000 0.826 65 A HN 0.539 nan 8.150 nan 0.000 0.447 66 E N 0.378 120.585 120.200 0.012 0.000 2.267 66 E HA -0.163 4.187 4.350 0.000 0.000 0.197 66 E C 1.644 178.265 176.600 0.035 0.000 0.998 66 E CA 1.668 58.067 56.400 -0.001 0.000 0.830 66 E CB -1.285 28.392 29.700 -0.038 0.000 0.751 66 E HN 0.794 nan 8.360 nan 0.000 0.491 67 T N -1.745 112.862 114.554 0.088 0.000 3.086 67 T HA 0.168 4.518 4.350 0.000 0.000 0.250 67 T C 0.741 175.540 174.700 0.164 0.000 1.074 67 T CA -0.292 61.931 62.100 0.204 0.000 0.988 67 T CB 0.320 69.306 68.868 0.198 0.000 0.988 67 T HN -0.067 nan 8.240 nan 0.000 0.530 68 K N 1.990 122.448 120.400 0.095 0.000 2.218 68 K HA 0.310 4.630 4.320 0.000 0.000 0.276 68 K C 0.368 177.013 176.600 0.075 0.000 1.022 68 K CA -0.667 55.662 56.287 0.069 0.000 0.946 68 K CB 0.496 33.022 32.500 0.043 0.000 1.000 68 K HN -0.008 nan 8.250 nan 0.000 0.468 69 N N 0.232 118.970 118.700 0.063 0.000 1.347 69 N HA -0.302 4.438 4.740 0.000 0.000 0.141 69 N C -0.350 175.213 175.510 0.088 0.000 0.677 69 N CA 1.927 55.012 53.050 0.059 0.000 1.016 69 N CB -1.214 37.299 38.487 0.043 0.000 1.268 69 N HN 0.765 nan 8.380 nan 0.000 0.487 70 A N 0.854 123.721 122.820 0.079 0.000 2.476 70 A HA 0.208 4.528 4.320 0.000 0.000 0.275 70 A C -0.338 177.327 177.584 0.134 0.000 1.133 70 A CA 0.065 52.158 52.037 0.094 0.000 0.797 70 A CB -0.747 18.287 19.000 0.056 0.000 1.081 70 A HN 0.452 nan 8.150 nan 0.000 0.510 71 Y N 4.989 125.304 120.300 0.025 0.000 2.624 71 Y HA 0.346 4.896 4.550 0.000 0.000 0.354 71 Y C 0.443 176.356 175.900 0.023 0.000 1.051 71 Y CA -0.976 57.138 58.100 0.025 0.000 1.377 71 Y CB 0.006 38.486 38.460 0.034 0.000 1.168 71 Y HN 0.621 nan 8.280 nan 0.000 0.525 72 I N 4.855 125.254 120.570 -0.285 0.000 2.276 72 I HA 0.518 4.688 4.170 0.000 0.000 0.290 72 I C 1.010 176.767 176.117 -0.600 0.000 1.109 72 I CA -0.543 60.565 61.300 -0.320 0.000 1.229 72 I CB 0.102 38.005 38.000 -0.161 0.000 1.452 72 I HN 0.669 nan 8.210 nan 0.000 0.497 73 G N 5.876 114.129 108.800 -0.912 0.000 2.199 73 G HA2 -0.082 3.878 3.960 0.000 0.000 0.207 73 G HA3 -0.082 3.878 3.960 0.000 0.000 0.207 73 G C 0.160 174.803 174.900 -0.428 0.000 1.564 73 G CA -0.153 44.311 45.100 -1.060 0.000 1.023 73 G HN 0.802 nan 8.290 nan 0.000 0.445 74 Q N -0.214 119.450 119.800 -0.227 0.000 2.571 74 Q HA 0.478 4.818 4.340 0.000 0.000 0.222 74 Q C -1.046 174.869 176.000 -0.142 0.000 1.167 74 Q CA -0.233 55.494 55.803 -0.127 0.000 0.966 74 Q CB 1.001 29.701 28.738 -0.062 0.000 1.274 74 Q HN 0.220 nan 8.270 nan 0.000 0.552 75 I N 1.235 121.720 120.570 -0.141 0.000 2.693 75 I HA 0.238 4.408 4.170 0.000 0.000 0.303 75 I C -0.506 175.559 176.117 -0.087 0.000 1.025 75 I CA -0.716 60.511 61.300 -0.122 0.000 1.086 75 I CB 1.976 39.892 38.000 -0.141 0.000 1.268 75 I HN 0.385 nan 8.210 nan 0.000 0.440 76 N N 7.262 125.919 118.700 -0.072 0.000 2.444 76 N HA 0.475 5.215 4.740 0.000 0.000 0.262 76 N C -0.983 174.496 175.510 -0.050 0.000 0.974 76 N CA -0.411 52.606 53.050 -0.055 0.000 0.933 76 N CB 1.430 39.890 38.487 -0.046 0.000 1.137 76 N HN 0.526 nan 8.380 nan 0.000 0.498 77 M N -0.059 119.514 119.600 -0.046 0.000 2.537 77 M HA 0.578 5.058 4.480 0.000 0.000 0.324 77 M C -0.304 175.976 176.300 -0.034 0.000 1.187 77 M CA -0.586 54.689 55.300 -0.042 0.000 0.993 77 M CB 1.698 34.271 32.600 -0.044 0.000 1.666 77 M HN 0.191 nan 8.290 nan 0.000 0.461 78 T N -0.941 113.594 114.554 -0.030 0.000 2.863 78 T HA 0.573 4.923 4.350 0.000 0.000 0.285 78 T C -0.329 174.356 174.700 -0.025 0.000 1.009 78 T CA -0.758 61.327 62.100 -0.025 0.000 0.989 78 T CB 1.602 70.456 68.868 -0.022 0.000 1.004 78 T HN 0.689 nan 8.240 nan 0.000 0.455 79 T N 2.244 116.785 114.554 -0.023 0.000 2.806 79 T HA 0.656 5.006 4.350 0.000 0.000 0.290 79 T C 0.129 174.816 174.700 -0.022 0.000 0.966 79 T CA -0.611 61.475 62.100 -0.024 0.000 1.060 79 T CB 0.934 69.790 68.868 -0.021 0.000 0.927 79 T HN 0.998 nan 8.240 nan 0.000 0.485 80 A N 2.972 125.775 122.820 -0.028 0.000 2.324 80 A HA 0.849 5.169 4.320 0.000 0.000 0.330 80 A C 0.193 177.760 177.584 -0.027 0.000 1.165 80 A CA -0.684 51.336 52.037 -0.029 0.000 0.813 80 A CB 0.852 19.825 19.000 -0.045 0.000 1.197 80 A HN 0.914 nan 8.150 nan 0.000 0.484 81 S N 0.000 115.688 115.700 -0.021 0.000 0.000 81 S HA 0.000 4.470 4.470 0.000 0.000 0.000 81 S CA 0.000 58.190 58.200 -0.017 0.000 0.000 81 S CB 0.000 63.192 63.200 -0.013 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000