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 3hux_1_0 DATA FIRST_RESID 8 DATA SEQUENCE STRNGRDSQA KRLGVKRYEG QVVRAGNILV RQRGTRFKPG KNVGMGRDFT DATA SEQUENCE LFALVDGVVE FQDRGRLGRY VHVRPLA 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 8 S HA 0.000 nan 4.470 nan 0.000 0.000 8 S C 0.000 174.600 174.600 0.001 0.000 0.000 8 S CA 0.000 58.200 58.200 0.001 0.000 0.000 8 S CB 0.000 63.200 63.200 0.001 0.000 0.000 9 T N 3.052 117.607 114.554 0.001 0.000 2.893 9 T HA 0.548 4.898 4.350 0.000 0.000 0.279 9 T C 1.009 175.709 174.700 0.001 0.000 0.991 9 T CA -0.923 61.178 62.100 0.001 0.000 0.950 9 T CB 0.972 69.841 68.868 0.001 0.000 1.223 9 T HN 0.543 nan 8.240 nan 0.000 0.585 10 R N -0.223 120.277 120.500 0.001 0.000 2.565 10 R HA 0.312 4.652 4.340 0.000 0.000 0.347 10 R C 0.013 176.314 176.300 0.001 0.000 1.010 10 R CA -0.054 56.047 56.100 0.001 0.000 1.126 10 R CB 0.174 30.474 30.300 0.001 0.000 1.331 10 R HN 0.569 nan 8.270 nan 0.000 0.552 11 N N -0.779 117.921 118.700 0.001 0.000 3.195 11 N HA 0.341 5.081 4.740 0.000 0.000 0.306 11 N C 0.263 175.774 175.510 0.001 0.000 1.454 11 N CA 0.034 53.085 53.050 0.001 0.000 0.752 11 N CB 0.409 38.897 38.487 0.001 0.000 1.997 11 N HN -0.032 nan 8.380 nan 0.000 0.478 12 G N 0.239 109.039 108.800 0.001 0.000 2.182 12 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 12 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 12 G C -0.376 174.525 174.900 0.002 0.000 1.042 12 G CA 0.226 45.326 45.100 0.001 0.000 0.775 12 G HN 0.300 nan 8.290 nan 0.000 0.501 13 R N -0.831 119.670 120.500 0.002 0.000 2.892 13 R HA 0.803 5.143 4.340 0.000 0.000 0.265 13 R C -0.461 175.840 176.300 0.002 0.000 1.025 13 R CA -0.447 55.654 56.100 0.002 0.000 0.982 13 R CB 1.759 32.060 30.300 0.002 0.000 1.185 13 R HN 0.279 nan 8.270 nan 0.000 0.484 14 D N -1.394 119.008 120.400 0.002 0.000 2.827 14 D HA 0.258 4.898 4.640 0.000 0.000 0.336 14 D C -1.628 174.674 176.300 0.003 0.000 1.374 14 D CA -0.322 53.680 54.000 0.003 0.000 0.794 14 D CB 1.537 42.338 40.800 0.003 0.000 1.364 14 D HN 0.353 nan 8.370 nan 0.000 0.464 15 S N -0.089 115.613 115.700 0.004 0.000 2.513 15 S HA 0.366 4.836 4.470 0.000 0.000 0.299 15 S C -1.109 173.494 174.600 0.005 0.000 1.087 15 S CA -0.934 57.269 58.200 0.004 0.000 1.012 15 S CB 1.596 64.799 63.200 0.005 0.000 1.044 15 S HN 0.427 nan 8.310 nan 0.000 0.485 16 Q N 1.724 121.527 119.800 0.005 0.000 2.264 16 Q HA 0.358 4.698 4.340 0.000 0.000 0.296 16 Q C 0.324 176.327 176.000 0.006 0.000 1.103 16 Q CA -0.280 55.526 55.803 0.005 0.000 0.967 16 Q CB -0.088 28.653 28.738 0.005 0.000 1.090 16 Q HN 0.675 nan 8.270 nan 0.000 0.379 17 A N 3.657 126.481 122.820 0.006 0.000 2.614 17 A HA -0.080 4.240 4.320 0.000 0.000 0.231 17 A C 0.512 178.101 177.584 0.008 0.000 1.076 17 A CA 0.227 52.269 52.037 0.008 0.000 0.767 17 A CB 0.278 19.283 19.000 0.008 0.000 1.012 17 A HN 0.824 nan 8.150 nan 0.000 0.512 18 K N 0.072 120.478 120.400 0.010 0.000 2.380 18 K HA 0.135 4.455 4.320 0.000 0.000 0.198 18 K C -0.310 176.297 176.600 0.011 0.000 1.070 18 K CA 0.062 56.356 56.287 0.011 0.000 1.040 18 K CB 0.338 32.845 32.500 0.012 0.000 0.903 18 K HN 0.714 nan 8.250 nan 0.000 0.549 19 R N 0.832 121.339 120.500 0.012 0.000 2.873 19 R HA -0.147 4.193 4.340 0.000 0.000 0.281 19 R C -0.427 175.881 176.300 0.012 0.000 0.933 19 R CA 0.284 56.392 56.100 0.013 0.000 0.712 19 R CB -2.717 27.589 30.300 0.011 0.000 1.780 19 R HN 0.127 nan 8.270 nan 0.000 0.488 20 L N 0.401 121.633 121.223 0.016 0.000 2.544 20 L HA 0.857 5.197 4.340 0.000 0.000 0.256 20 L C 1.392 178.271 176.870 0.014 0.000 1.097 20 L CA -0.118 54.732 54.840 0.016 0.000 0.812 20 L CB 1.067 43.139 42.059 0.022 0.000 1.440 20 L HN 0.729 nan 8.230 nan 0.000 0.496 21 G N -0.899 107.907 108.800 0.010 0.000 2.541 21 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 21 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 21 G C -1.019 173.825 174.900 -0.094 0.000 1.286 21 G CA -0.920 44.177 45.100 -0.005 0.000 0.894 21 G HN 0.415 nan 8.290 nan 0.000 0.575 22 V N 1.286 121.099 119.914 -0.168 0.000 2.617 22 V HA 0.243 4.363 4.120 0.000 0.000 0.304 22 V C 1.072 176.939 176.094 -0.378 0.000 1.040 22 V CA 0.882 62.990 62.300 -0.319 0.000 1.149 22 V CB 1.227 32.833 31.823 -0.361 0.000 0.914 22 V HN 0.680 nan 8.190 nan 0.000 0.487 23 K N 4.668 124.860 120.400 -0.347 0.000 2.592 23 K HA 0.363 4.683 4.320 0.000 0.000 0.203 23 K C -0.297 176.115 176.600 -0.313 0.000 1.070 23 K CA -0.392 55.717 56.287 -0.296 0.000 1.062 23 K CB 0.757 33.175 32.500 -0.138 0.000 0.814 23 K HN 0.441 nan 8.250 nan 0.000 0.502 24 R N 0.381 120.602 120.500 -0.465 0.000 3.072 24 R HA 0.182 4.522 4.340 0.000 0.000 0.293 24 R C -1.385 174.798 176.300 -0.195 0.000 1.210 24 R CA -0.549 55.398 56.100 -0.255 0.000 1.121 24 R CB -0.290 29.953 30.300 -0.096 0.000 1.286 24 R HN 0.024 nan 8.270 nan 0.000 0.393 25 Y N 0.542 120.910 120.300 0.115 0.000 2.316 25 Y HA 0.254 4.804 4.550 -0.000 0.000 0.324 25 Y C 1.336 177.371 175.900 0.225 0.000 1.267 25 Y CA -0.577 57.601 58.100 0.129 0.000 1.311 25 Y CB 0.696 39.136 38.460 -0.033 0.000 1.267 25 Y HN 0.426 nan 8.280 nan 0.000 0.516 26 E N 1.002 121.477 120.200 0.459 0.000 2.729 26 E HA 0.129 4.479 4.350 0.000 0.000 0.246 26 E C 0.799 177.533 176.600 0.223 0.000 0.984 26 E CA 1.202 57.842 56.400 0.400 0.000 0.951 26 E CB -0.461 29.465 29.700 0.377 0.000 0.914 26 E HN 0.906 nan 8.360 nan 0.000 0.509 27 G N 3.521 112.430 108.800 0.181 0.000 2.179 27 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 27 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 27 G C -0.064 174.899 174.900 0.105 0.000 0.990 27 G CA 0.036 45.208 45.100 0.120 0.000 0.646 27 G HN 0.565 nan 8.290 nan 0.000 0.517 28 Q N 0.159 120.034 119.800 0.124 0.000 2.230 28 Q HA 0.587 4.927 4.340 0.000 0.000 0.253 28 Q C 0.043 176.086 176.000 0.071 0.000 0.919 28 Q CA -0.699 55.163 55.803 0.099 0.000 0.908 28 Q CB 2.630 31.439 28.738 0.118 0.000 1.245 28 Q HN 0.157 nan 8.270 nan 0.000 0.437 29 V N 3.257 123.203 119.914 0.054 0.000 2.498 29 V HA 0.272 4.392 4.120 0.000 0.000 0.279 29 V C 0.454 176.568 176.094 0.034 0.000 1.048 29 V CA -0.321 62.004 62.300 0.041 0.000 0.967 29 V CB 0.884 32.727 31.823 0.034 0.000 0.988 29 V HN 0.642 nan 8.190 nan 0.000 0.473 30 V N 3.340 123.271 119.914 0.029 0.000 3.184 30 V HA 0.782 4.902 4.120 0.000 0.000 0.308 30 V C -0.418 175.690 176.094 0.024 0.000 1.243 30 V CA -1.180 61.135 62.300 0.024 0.000 1.058 30 V CB 2.131 33.967 31.823 0.021 0.000 1.183 30 V HN 0.785 nan 8.190 nan 0.000 0.471 31 R N -0.217 120.298 120.500 0.024 0.000 2.837 31 R HA 0.772 5.112 4.340 0.000 0.000 0.271 31 R C -0.627 175.694 176.300 0.035 0.000 0.993 31 R CA -0.403 55.712 56.100 0.025 0.000 0.931 31 R CB 2.121 32.432 30.300 0.018 0.000 1.206 31 R HN 1.139 nan 8.270 nan 0.000 0.474 32 A N 0.788 123.631 122.820 0.038 0.000 2.522 32 A HA 0.421 4.741 4.320 0.000 0.000 0.256 32 A C 1.097 178.717 177.584 0.059 0.000 1.086 32 A CA 1.296 53.369 52.037 0.059 0.000 0.763 32 A CB -0.493 18.538 19.000 0.052 0.000 1.024 32 A HN 0.954 nan 8.150 nan 0.000 0.502 33 G N 2.558 111.419 108.800 0.101 0.000 2.796 33 G HA2 -0.203 3.757 3.960 0.000 0.000 0.198 33 G HA3 -0.203 3.757 3.960 0.000 0.000 0.198 33 G C 0.198 175.129 174.900 0.052 0.000 1.062 33 G CA -0.106 45.022 45.100 0.045 0.000 0.752 33 G HN 0.819 nan 8.290 nan 0.000 0.487 34 N N 1.901 120.634 118.700 0.054 0.000 2.223 34 N HA 0.323 5.063 4.740 0.000 0.000 0.271 34 N C 0.446 176.004 175.510 0.080 0.000 1.315 34 N CA 0.895 53.969 53.050 0.041 0.000 0.835 34 N CB 0.420 38.922 38.487 0.026 0.000 1.066 34 N HN 0.912 nan 8.380 nan 0.000 0.486 35 I N 0.181 120.783 120.570 0.054 0.000 2.471 35 I HA 0.126 4.296 4.170 0.000 0.000 0.286 35 I C 0.595 176.723 176.117 0.019 0.000 1.079 35 I CA 0.110 61.464 61.300 0.089 0.000 1.398 35 I CB 0.467 38.497 38.000 0.050 0.000 1.403 35 I HN 0.471 nan 8.210 nan 0.000 0.530 36 L N 5.252 126.473 121.223 -0.002 0.000 2.249 36 L HA 0.324 4.664 4.340 0.000 0.000 0.207 36 L C 0.372 177.160 176.870 -0.137 0.000 1.090 36 L CA 0.350 55.137 54.840 -0.089 0.000 0.802 36 L CB -0.084 41.895 42.059 -0.135 0.000 0.947 36 L HN 0.522 nan 8.230 nan 0.000 0.453 37 V N 0.158 120.010 119.914 -0.103 0.000 2.888 37 V HA 0.469 4.589 4.120 0.000 0.000 0.309 37 V C -0.794 175.280 176.094 -0.033 0.000 1.114 37 V CA -0.790 61.435 62.300 -0.125 0.000 0.940 37 V CB 2.753 34.450 31.823 -0.211 0.000 1.021 37 V HN 0.072 nan 8.190 nan 0.000 0.426 38 R N 3.897 124.381 120.500 -0.027 0.000 2.480 38 R HA 0.735 5.075 4.340 0.000 0.000 0.306 38 R C -0.835 175.483 176.300 0.030 0.000 0.958 38 R CA -0.454 55.657 56.100 0.018 0.000 0.861 38 R CB 1.975 32.279 30.300 0.007 0.000 1.171 38 R HN 0.993 nan 8.270 nan 0.000 0.445 39 Q N 0.670 120.504 119.800 0.057 0.000 2.702 39 Q HA 0.434 4.774 4.340 0.000 0.000 0.289 39 Q C -0.361 175.643 176.000 0.007 0.000 0.923 39 Q CA -1.022 54.806 55.803 0.042 0.000 0.787 39 Q CB 1.074 29.859 28.738 0.077 0.000 1.476 39 Q HN 0.179 nan 8.270 nan 0.000 0.402 40 R N 0.778 121.236 120.500 -0.071 0.000 2.041 40 R HA 0.282 4.622 4.340 0.000 0.000 0.221 40 R C 1.439 177.434 176.300 -0.510 0.000 1.196 40 R CA 1.205 57.207 56.100 -0.163 0.000 0.969 40 R CB -1.186 29.047 30.300 -0.111 0.000 0.858 40 R HN 0.640 nan 8.270 nan 0.000 0.444 41 G N -0.585 107.949 108.800 -0.444 0.000 2.679 41 G HA2 -0.010 3.950 3.960 0.000 0.000 0.158 41 G HA3 -0.010 3.950 3.960 0.000 0.000 0.158 41 G C -0.031 174.420 174.900 -0.749 0.000 1.702 41 G CA 0.762 45.466 45.100 -0.661 0.000 1.041 41 G HN 0.377 nan 8.290 nan 0.000 0.507 42 T N -0.536 113.815 114.554 -0.338 0.000 3.533 42 T HA 0.256 4.606 4.350 0.000 0.000 0.275 42 T C 1.682 176.342 174.700 -0.066 0.000 1.000 42 T CA -0.250 61.798 62.100 -0.087 0.000 1.015 42 T CB -0.430 68.467 68.868 0.048 0.000 1.153 42 T HN 0.401 nan 8.240 nan 0.000 0.504 43 R N 0.215 120.679 120.500 -0.060 0.000 2.178 43 R HA -0.089 4.251 4.340 0.000 0.000 0.257 43 R C -0.283 175.847 176.300 -0.284 0.000 1.163 43 R CA 1.416 57.448 56.100 -0.113 0.000 0.981 43 R CB -0.131 30.189 30.300 0.034 0.000 0.878 43 R HN 0.398 nan 8.270 nan 0.000 0.454 44 F N -0.570 119.334 119.950 -0.078 0.000 2.577 44 F HA 0.423 4.950 4.527 -0.000 0.000 0.318 44 F C -0.030 175.645 175.800 -0.207 0.000 1.065 44 F CA -0.985 56.940 58.000 -0.126 0.000 0.929 44 F CB 1.765 40.721 39.000 -0.072 0.000 1.237 44 F HN -0.376 nan 8.300 nan 0.000 0.468 45 K N 2.496 122.762 120.400 -0.225 0.000 2.328 45 K HA 0.496 4.816 4.320 0.000 0.000 0.246 45 K C -2.759 173.630 176.600 -0.351 0.000 0.955 45 K CA -2.028 54.041 56.287 -0.363 0.000 0.817 45 K CB 1.832 33.914 32.500 -0.697 0.000 1.208 45 K HN 0.218 nan 8.250 nan 0.000 0.432 46 P HA -0.049 nan 4.420 nan 0.000 0.269 46 P C -0.415 176.842 177.300 -0.072 0.000 1.211 46 P CA 0.148 63.148 63.100 -0.165 0.000 0.781 46 P CB 0.816 32.437 31.700 -0.133 0.000 0.877 47 G N 1.399 110.155 108.800 -0.074 0.000 3.310 47 G HA2 0.334 4.294 3.960 0.000 0.000 0.174 47 G HA3 0.334 4.294 3.960 0.000 0.000 0.174 47 G C -1.049 173.955 174.900 0.173 0.000 1.097 47 G CA -0.671 44.460 45.100 0.052 0.000 0.795 47 G HN 0.345 nan 8.290 nan 0.000 0.670 48 K N 1.965 122.582 120.400 0.360 0.000 2.316 48 K HA 0.267 4.587 4.320 0.000 0.000 0.289 48 K C -0.529 176.110 176.600 0.065 0.000 1.070 48 K CA -0.182 56.204 56.287 0.165 0.000 0.928 48 K CB 0.423 32.989 32.500 0.110 0.000 1.039 48 K HN 0.442 nan 8.250 nan 0.000 0.480 49 N N 0.893 119.602 118.700 0.015 0.000 2.756 49 N HA -0.148 4.592 4.740 0.000 0.000 0.248 49 N C -1.291 174.178 175.510 -0.068 0.000 1.062 49 N CA 0.628 53.668 53.050 -0.017 0.000 0.696 49 N CB -1.162 37.326 38.487 0.002 0.000 0.946 49 N HN 0.240 nan 8.380 nan 0.000 0.548 50 V N -0.413 119.427 119.914 -0.123 0.000 2.629 50 V HA 0.478 4.598 4.120 0.000 0.000 0.263 50 V C 0.947 176.821 176.094 -0.367 0.000 0.959 50 V CA -0.550 61.603 62.300 -0.244 0.000 0.869 50 V CB 1.490 33.193 31.823 -0.201 0.000 1.060 50 V HN 0.376 nan 8.190 nan 0.000 0.474 51 G N 3.702 112.138 108.800 -0.607 0.000 2.537 51 G HA2 0.706 4.666 3.960 0.000 0.000 0.273 51 G HA3 0.706 4.666 3.960 0.000 0.000 0.273 51 G C -0.432 173.901 174.900 -0.945 0.000 1.189 51 G CA -0.524 44.188 45.100 -0.645 0.000 0.881 51 G HN 0.757 nan 8.290 nan 0.000 0.535 52 M N 0.618 119.961 119.600 -0.428 0.000 2.591 52 M HA 0.778 5.258 4.480 0.000 0.000 0.306 52 M C 0.096 176.459 176.300 0.104 0.000 1.190 52 M CA -0.852 54.339 55.300 -0.182 0.000 0.889 52 M CB 2.234 34.775 32.600 -0.099 0.000 1.728 52 M HN 0.606 nan 8.290 nan 0.000 0.458 53 G N 1.057 109.995 108.800 0.231 0.000 2.531 53 G HA2 0.436 4.396 3.960 0.000 0.000 0.313 53 G HA3 0.436 4.396 3.960 0.000 0.000 0.313 53 G C 0.166 175.047 174.900 -0.031 0.000 1.238 53 G CA -0.986 44.207 45.100 0.156 0.000 0.994 53 G HN 0.951 nan 8.290 nan 0.000 0.493 54 R N -0.342 120.131 120.500 -0.046 0.000 2.134 54 R HA -0.196 4.144 4.340 0.000 0.000 0.248 54 R C 1.724 177.941 176.300 -0.138 0.000 1.143 54 R CA 2.109 58.144 56.100 -0.108 0.000 0.957 54 R CB -0.293 29.977 30.300 -0.049 0.000 0.867 54 R HN 0.741 nan 8.270 nan 0.000 0.441 55 D N -1.181 119.215 120.400 -0.006 0.000 2.328 55 D HA -0.064 4.576 4.640 0.000 0.000 0.226 55 D C -0.325 176.183 176.300 0.346 0.000 1.066 55 D CA -0.119 53.967 54.000 0.144 0.000 0.861 55 D CB -0.121 40.753 40.800 0.123 0.000 0.912 55 D HN 0.274 nan 8.370 nan 0.000 0.521 56 F N -1.302 118.669 119.950 0.034 0.000 2.937 56 F HA -0.202 4.325 4.527 -0.000 0.000 0.290 56 F C -0.194 175.626 175.800 0.034 0.000 0.802 56 F CA 0.504 58.519 58.000 0.026 0.000 1.336 56 F CB -2.388 36.623 39.000 0.018 0.000 1.438 56 F HN -0.045 nan 8.300 nan 0.000 0.469 57 T N 2.931 117.597 114.554 0.186 0.000 2.762 57 T HA 0.581 4.931 4.350 0.000 0.000 0.303 57 T C 0.423 175.232 174.700 0.183 0.000 0.977 57 T CA -0.454 61.743 62.100 0.162 0.000 0.961 57 T CB 0.394 69.345 68.868 0.138 0.000 0.944 57 T HN 0.139 nan 8.240 nan 0.000 0.481 58 L N 5.540 126.805 121.223 0.070 0.000 2.416 58 L HA 0.521 4.861 4.340 0.000 0.000 0.272 58 L C -0.155 176.733 176.870 0.030 0.000 1.161 58 L CA -0.424 54.382 54.840 -0.056 0.000 0.845 58 L CB -0.171 41.812 42.059 -0.125 0.000 1.119 58 L HN 0.596 nan 8.230 nan 0.000 0.464 59 F N 0.677 120.592 119.950 -0.058 0.000 2.591 59 F HA 0.807 5.334 4.527 0.000 0.000 0.309 59 F C -0.008 175.763 175.800 -0.048 0.000 1.098 59 F CA -1.400 56.568 58.000 -0.054 0.000 0.937 59 F CB 0.788 39.764 39.000 -0.040 0.000 1.250 59 F HN 0.527 nan 8.300 nan 0.000 0.447 60 A N 2.736 125.633 122.820 0.129 0.000 2.555 60 A HA 0.325 4.645 4.320 0.000 0.000 0.233 60 A C 0.295 177.966 177.584 0.145 0.000 1.060 60 A CA 0.008 52.083 52.037 0.063 0.000 0.759 60 A CB 0.182 19.220 19.000 0.063 0.000 0.995 60 A HN 1.076 nan 8.150 nan 0.000 0.506 61 L N 1.312 122.563 121.223 0.048 0.000 2.781 61 L HA 0.257 4.597 4.340 0.000 0.000 0.245 61 L C -0.219 176.687 176.870 0.060 0.000 1.118 61 L CA 0.324 55.209 54.840 0.075 0.000 0.918 61 L CB 0.770 42.829 42.059 0.001 0.000 1.246 61 L HN 0.770 nan 8.230 nan 0.000 0.526 62 V N -5.319 114.620 119.914 0.042 0.000 3.147 62 V HA 0.447 4.567 4.120 0.000 0.000 0.299 62 V C -1.488 174.623 176.094 0.029 0.000 1.302 62 V CA -1.222 61.097 62.300 0.033 0.000 1.015 62 V CB 1.727 33.563 31.823 0.022 0.000 1.086 62 V HN -0.120 nan 8.190 nan 0.000 0.437 63 D N 2.008 122.424 120.400 0.025 0.000 2.450 63 D HA 0.612 5.252 4.640 0.000 0.000 0.247 63 D C 0.586 176.898 176.300 0.021 0.000 1.162 63 D CA 2.105 56.119 54.000 0.023 0.000 0.879 63 D CB 1.103 41.915 40.800 0.020 0.000 1.163 63 D HN 1.296 nan 8.370 nan 0.000 0.472 64 G N 0.114 108.928 108.800 0.023 0.000 2.364 64 G HA2 0.402 4.362 3.960 0.000 0.000 0.286 64 G HA3 0.402 4.362 3.960 0.000 0.000 0.286 64 G C -1.331 173.586 174.900 0.029 0.000 1.241 64 G CA -0.590 44.525 45.100 0.024 0.000 0.887 64 G HN 0.373 nan 8.290 nan 0.000 0.484 65 V N -0.592 119.343 119.914 0.034 0.000 3.093 65 V HA 0.737 4.857 4.120 0.000 0.000 0.320 65 V C 0.044 176.167 176.094 0.048 0.000 1.093 65 V CA -0.704 61.624 62.300 0.047 0.000 1.016 65 V CB 1.814 33.669 31.823 0.054 0.000 1.096 65 V HN 0.638 nan 8.190 nan 0.000 0.452 66 V N 2.060 122.015 119.914 0.068 0.000 2.483 66 V HA 0.531 4.651 4.120 0.000 0.000 0.295 66 V C -0.301 175.864 176.094 0.119 0.000 1.035 66 V CA -0.503 61.827 62.300 0.050 0.000 0.896 66 V CB 1.511 33.365 31.823 0.051 0.000 0.986 66 V HN 1.058 nan 8.190 nan 0.000 0.447 67 E N 3.039 123.286 120.200 0.079 0.000 2.293 67 E HA 0.583 4.933 4.350 0.000 0.000 0.270 67 E C -1.857 174.816 176.600 0.120 0.000 0.879 67 E CA -0.759 55.757 56.400 0.194 0.000 0.756 67 E CB 2.053 31.872 29.700 0.198 0.000 1.208 67 E HN 0.372 nan 8.360 nan 0.000 0.428 68 F N 1.908 121.960 119.950 0.170 0.000 2.291 68 F HA 0.212 4.739 4.527 -0.000 0.000 0.368 68 F C 0.351 176.277 175.800 0.210 0.000 1.085 68 F CA -0.523 57.589 58.000 0.187 0.000 1.165 68 F CB 1.545 40.661 39.000 0.194 0.000 1.429 68 F HN 0.478 nan 8.300 nan 0.000 0.503 69 Q N 2.720 122.726 119.800 0.344 0.000 2.295 69 Q HA 0.103 4.443 4.340 0.000 0.000 0.259 69 Q C -0.870 175.309 176.000 0.298 0.000 0.976 69 Q CA -0.360 55.637 55.803 0.324 0.000 0.923 69 Q CB 0.763 29.765 28.738 0.440 0.000 1.185 69 Q HN 0.599 nan 8.270 nan 0.000 0.410 70 D N 3.039 123.572 120.400 0.221 0.000 2.313 70 D HA 0.098 4.738 4.640 0.000 0.000 0.239 70 D C -0.427 175.956 176.300 0.138 0.000 1.142 70 D CA -0.415 53.689 54.000 0.173 0.000 0.847 70 D CB 0.672 41.544 40.800 0.121 0.000 1.082 70 D HN 0.353 nan 8.370 nan 0.000 0.480 71 R N 3.873 124.469 120.500 0.160 0.000 3.585 71 R HA 0.317 4.657 4.340 0.000 0.000 0.324 71 R C 1.153 177.498 176.300 0.076 0.000 1.372 71 R CA -0.016 56.145 56.100 0.102 0.000 1.291 71 R CB 0.096 30.454 30.300 0.098 0.000 1.470 71 R HN 0.806 nan 8.270 nan 0.000 0.633 72 G N 2.138 110.971 108.800 0.055 0.000 2.652 72 G HA2 -0.407 3.553 3.960 0.000 0.000 0.318 72 G HA3 -0.407 3.553 3.960 0.000 0.000 0.318 72 G C 0.845 175.765 174.900 0.034 0.000 1.295 72 G CA 0.138 45.259 45.100 0.035 0.000 0.999 72 G HN 0.406 nan 8.290 nan 0.000 0.548 73 R N 0.184 120.700 120.500 0.027 0.000 2.339 73 R HA 0.179 4.519 4.340 0.000 0.000 0.199 73 R C 2.302 178.626 176.300 0.039 0.000 1.018 73 R CA 0.408 56.522 56.100 0.023 0.000 1.036 73 R CB -0.558 29.752 30.300 0.016 0.000 0.899 73 R HN 0.506 nan 8.270 nan 0.000 0.473 74 L N -0.152 121.111 121.223 0.066 0.000 2.591 74 L HA 0.104 4.444 4.340 0.000 0.000 0.228 74 L C 0.811 177.792 176.870 0.186 0.000 1.133 74 L CA 0.258 55.165 54.840 0.113 0.000 0.880 74 L CB -0.060 42.063 42.059 0.107 0.000 1.033 74 L HN 0.351 nan 8.230 nan 0.000 0.450 75 G N 0.667 109.534 108.800 0.111 0.000 2.582 75 G HA2 -0.185 3.775 3.960 0.000 0.000 0.222 75 G HA3 -0.185 3.775 3.960 0.000 0.000 0.222 75 G C -0.630 174.318 174.900 0.080 0.000 1.311 75 G CA -0.804 44.321 45.100 0.042 0.000 0.915 75 G HN 0.224 nan 8.290 nan 0.000 0.528 76 R N -0.797 119.645 120.500 -0.097 0.000 2.599 76 R HA 0.644 4.984 4.340 0.000 0.000 0.295 76 R C -1.366 174.851 176.300 -0.138 0.000 0.963 76 R CA -0.663 55.425 56.100 -0.019 0.000 0.883 76 R CB 1.705 31.873 30.300 -0.221 0.000 1.171 76 R HN 0.470 nan 8.270 nan 0.000 0.450 77 Y N 0.280 120.580 120.300 -0.000 0.000 2.509 77 Y HA 0.512 5.062 4.550 0.000 0.000 0.341 77 Y C -0.176 175.527 175.900 -0.327 0.000 1.038 77 Y CA -1.030 56.963 58.100 -0.178 0.000 1.089 77 Y CB 2.117 40.391 38.460 -0.310 0.000 1.241 77 Y HN 0.161 nan 8.280 nan 0.000 0.468 78 V N 3.893 123.555 119.914 -0.420 0.000 2.409 78 V HA 0.343 4.463 4.120 0.000 0.000 0.290 78 V C -0.420 175.365 176.094 -0.516 0.000 1.017 78 V CA -0.784 61.156 62.300 -0.600 0.000 0.841 78 V CB 0.625 32.034 31.823 -0.690 0.000 1.003 78 V HN 0.810 nan 8.190 nan 0.000 0.426 79 H N 3.064 122.058 119.070 -0.126 0.000 2.748 79 H HA 0.771 5.327 4.556 0.000 0.000 0.315 79 H C -1.010 174.268 175.328 -0.084 0.000 1.429 79 H CA -0.768 55.240 56.048 -0.067 0.000 1.444 79 H CB 2.527 32.276 29.762 -0.021 0.000 1.827 79 H HN 0.354 nan 8.280 nan 0.000 0.754 80 V N 2.002 121.976 119.914 0.100 0.000 2.555 80 V HA 0.162 4.282 4.120 0.000 0.000 0.283 80 V C -0.405 175.715 176.094 0.043 0.000 1.020 80 V CA -0.859 61.465 62.300 0.041 0.000 0.883 80 V CB 1.130 32.956 31.823 0.004 0.000 1.030 80 V HN 0.636 nan 8.190 nan 0.000 0.448 81 R N 5.037 125.561 120.500 0.040 0.000 2.272 81 R HA 0.404 4.744 4.340 0.000 0.000 0.334 81 R C -2.462 173.850 176.300 0.020 0.000 1.117 81 R CA -1.468 54.644 56.100 0.021 0.000 0.966 81 R CB 0.194 30.502 30.300 0.013 0.000 1.049 81 R HN 0.369 nan 8.270 nan 0.000 0.477 82 P HA -0.123 nan 4.420 nan 0.000 0.270 82 P C -0.321 176.988 177.300 0.015 0.000 1.216 82 P CA -0.318 62.791 63.100 0.015 0.000 0.788 82 P CB 0.427 32.134 31.700 0.012 0.000 0.883 83 L N -1.083 120.149 121.223 0.015 0.000 2.530 83 L HA 0.505 4.845 4.340 0.000 0.000 0.273 83 L C 0.552 177.429 176.870 0.011 0.000 1.141 83 L CA -0.513 54.336 54.840 0.015 0.000 0.905 83 L CB -1.770 40.298 42.059 0.015 0.000 1.202 83 L HN 0.373 nan 8.230 nan 0.000 0.473 84 A N 0.000 122.826 122.820 0.010 0.000 0.000 84 A HA 0.000 4.320 4.320 0.000 0.000 0.000 84 A CA 0.000 52.041 52.037 0.007 0.000 0.000 84 A CB 0.000 19.003 19.000 0.004 0.000 0.000 84 A HN 0.000 nan 8.150 nan 0.000 0.000