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 2dys_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 S N -1.589 114.110 115.700 -0.001 0.000 2.588 2 S HA 0.865 5.335 4.470 0.000 0.000 0.269 2 S C -0.146 174.453 174.600 -0.001 0.000 1.157 2 S CA 0.281 58.480 58.200 -0.001 0.000 0.824 2 S CB 1.225 64.424 63.200 -0.001 0.000 1.126 2 S HN 2.082 nan 8.310 nan 0.000 0.464 3 G N -0.639 108.161 108.800 -0.001 0.000 2.435 3 G HA2 0.733 4.693 3.960 0.000 0.000 0.296 3 G HA3 0.733 4.693 3.960 0.000 0.000 0.296 3 G C -0.285 174.614 174.900 -0.001 0.000 1.240 3 G CA 0.029 45.129 45.100 -0.001 0.000 0.872 3 G HN 1.479 nan 8.290 nan 0.000 0.480 4 G N -2.717 106.082 108.800 -0.001 0.000 3.259 4 G HA2 0.651 4.611 3.960 0.000 0.000 0.178 4 G HA3 0.651 4.611 3.960 0.000 0.000 0.178 4 G C 0.857 175.756 174.900 -0.002 0.000 1.129 4 G CA 0.752 45.852 45.100 -0.001 0.000 0.816 4 G HN 2.353 nan 8.290 nan 0.000 0.634 5 G N -2.127 106.672 108.800 -0.002 0.000 2.159 5 G HA2 -0.062 3.898 3.960 0.000 0.000 0.227 5 G HA3 -0.062 3.898 3.960 0.000 0.000 0.227 5 G C -0.083 174.816 174.900 -0.002 0.000 0.986 5 G CA 0.320 45.418 45.100 -0.002 0.000 0.651 5 G HN 1.349 nan 8.290 nan 0.000 0.523 6 V N 3.252 123.164 119.914 -0.003 0.000 2.384 6 V HA 0.532 4.652 4.120 0.000 0.000 0.287 6 V C -0.842 175.250 176.094 -0.003 0.000 1.020 6 V CA -1.390 60.908 62.300 -0.003 0.000 0.850 6 V CB 1.513 33.334 31.823 -0.003 0.000 0.987 6 V HN 0.324 nan 8.190 nan 0.000 0.436 7 P HA 0.190 nan 4.420 nan 0.000 0.269 7 P C -0.154 177.143 177.300 -0.004 0.000 1.217 7 P CA 0.023 63.121 63.100 -0.004 0.000 0.783 7 P CB 0.492 32.189 31.700 -0.005 0.000 0.898 8 T N -2.816 111.735 114.554 -0.004 0.000 2.938 8 T HA 0.250 4.600 4.350 0.000 0.000 0.285 8 T C 0.777 175.474 174.700 -0.006 0.000 1.028 8 T CA -0.610 61.487 62.100 -0.005 0.000 1.005 8 T CB 1.126 69.992 68.868 -0.004 0.000 1.157 8 T HN 0.165 nan 8.240 nan 0.000 0.550 9 D N 0.037 120.434 120.400 -0.006 0.000 2.117 9 D HA -0.066 4.574 4.640 0.000 0.000 0.198 9 D C 1.860 178.156 176.300 -0.007 0.000 0.982 9 D CA 1.239 55.234 54.000 -0.008 0.000 0.828 9 D CB -0.226 40.569 40.800 -0.008 0.000 0.967 9 D HN 0.791 nan 8.370 nan 0.000 0.464 10 E N 1.310 121.506 120.200 -0.005 0.000 2.118 10 E HA -0.194 4.156 4.350 0.000 0.000 0.195 10 E C 1.635 178.233 176.600 -0.005 0.000 0.992 10 E CA 1.391 57.789 56.400 -0.005 0.000 0.804 10 E CB -0.042 29.657 29.700 -0.003 0.000 0.741 10 E HN 0.372 nan 8.360 nan 0.000 0.458 11 E N -0.693 119.504 120.200 -0.005 0.000 2.170 11 E HA -0.064 4.286 4.350 0.000 0.000 0.191 11 E C 1.886 178.483 176.600 -0.006 0.000 0.981 11 E CA 0.819 57.216 56.400 -0.004 0.000 0.830 11 E CB 0.061 29.759 29.700 -0.004 0.000 0.775 11 E HN 0.268 nan 8.360 nan 0.000 0.470 12 Q N 0.020 119.816 119.800 -0.007 0.000 2.280 12 Q HA 0.238 4.578 4.340 0.000 0.000 0.244 12 Q C -0.027 175.967 176.000 -0.011 0.000 0.847 12 Q CA -0.129 55.669 55.803 -0.008 0.000 0.945 12 Q CB 0.802 29.535 28.738 -0.008 0.000 1.115 12 Q HN 0.103 nan 8.270 nan 0.000 0.513 13 A N 0.621 123.434 122.820 -0.012 0.000 2.498 13 A HA 0.310 4.630 4.320 0.000 0.000 0.239 13 A C 0.166 177.739 177.584 -0.017 0.000 1.068 13 A CA 0.660 52.688 52.037 -0.016 0.000 0.766 13 A CB 0.581 19.571 19.000 -0.017 0.000 1.003 13 A HN 0.250 nan 8.150 nan 0.000 0.497 14 T N 0.579 115.120 114.554 -0.022 0.000 2.693 14 T HA 0.664 5.014 4.350 0.000 0.000 0.278 14 T C 0.910 175.590 174.700 -0.033 0.000 0.994 14 T CA 1.068 63.154 62.100 -0.022 0.000 1.033 14 T CB 0.509 69.367 68.868 -0.018 0.000 1.342 14 T HN 2.514 nan 8.240 nan 0.000 0.538 15 G N 0.972 109.753 108.800 -0.031 0.000 2.578 15 G HA2 -0.263 3.697 3.960 0.000 0.000 0.313 15 G HA3 -0.263 3.697 3.960 0.000 0.000 0.313 15 G C 0.907 175.764 174.900 -0.072 0.000 1.324 15 G CA 0.648 45.722 45.100 -0.044 0.000 0.955 15 G HN 1.059 nan 8.290 nan 0.000 0.541 16 L N 0.854 122.008 121.223 -0.114 0.000 2.127 16 L HA 0.019 4.359 4.340 0.000 0.000 0.211 16 L C 2.655 179.413 176.870 -0.187 0.000 1.089 16 L CA 3.019 57.731 54.840 -0.213 0.000 0.757 16 L CB -0.716 41.174 42.059 -0.283 0.000 0.899 16 L HN 0.824 nan 8.230 nan 0.000 0.434 17 E N -0.677 119.453 120.200 -0.118 0.000 2.077 17 E HA -0.296 4.054 4.350 0.000 0.000 0.193 17 E C 2.414 178.977 176.600 -0.062 0.000 0.989 17 E CA 1.240 57.589 56.400 -0.085 0.000 0.800 17 E CB -0.141 29.525 29.700 -0.057 0.000 0.746 17 E HN 0.486 nan 8.360 nan 0.000 0.452 18 R N 0.355 120.825 120.500 -0.051 0.000 2.075 18 R HA -0.137 4.203 4.340 0.000 0.000 0.232 18 R C 2.216 178.504 176.300 -0.019 0.000 1.126 18 R CA 1.671 57.753 56.100 -0.029 0.000 0.963 18 R CB -0.023 30.264 30.300 -0.022 0.000 0.858 18 R HN 0.242 nan 8.270 nan 0.000 0.435 19 E N -0.269 119.915 120.200 -0.026 0.000 2.038 19 E HA -0.204 4.146 4.350 0.000 0.000 0.195 19 E C 1.990 178.622 176.600 0.054 0.000 1.000 19 E CA 1.757 58.171 56.400 0.024 0.000 0.803 19 E CB -0.072 29.656 29.700 0.046 0.000 0.750 19 E HN 0.159 nan 8.360 nan 0.000 0.448 20 V N 1.565 121.475 119.914 -0.006 0.000 2.332 20 V HA -0.305 3.815 4.120 0.000 0.000 0.248 20 V C 2.384 178.499 176.094 0.036 0.000 1.055 20 V CA 1.942 64.267 62.300 0.042 0.000 1.038 20 V CB -0.424 31.381 31.823 -0.030 0.000 0.651 20 V HN 0.355 nan 8.190 nan 0.000 0.450 21 M N -0.716 118.889 119.600 0.007 0.000 2.086 21 M HA -0.155 4.325 4.480 0.000 0.000 0.261 21 M C 2.067 178.374 176.300 0.013 0.000 1.067 21 M CA 1.995 57.299 55.300 0.007 0.000 1.116 21 M CB -0.100 32.498 32.600 -0.004 0.000 1.348 21 M HN 0.267 nan 8.290 nan 0.000 0.407 22 L N -0.212 121.019 121.223 0.014 0.000 2.072 22 L HA -0.078 4.262 4.340 0.000 0.000 0.205 22 L C 2.793 179.673 176.870 0.017 0.000 1.079 22 L CA 0.931 55.777 54.840 0.011 0.000 0.752 22 L CB -1.122 40.939 42.059 0.003 0.000 0.906 22 L HN 0.370 nan 8.230 nan 0.000 0.436 23 A N 0.555 123.396 122.820 0.036 0.000 1.883 23 A HA -0.198 4.122 4.320 0.000 0.000 0.217 23 A C 2.547 180.151 177.584 0.033 0.000 1.186 23 A CA 1.870 53.931 52.037 0.040 0.000 0.624 23 A CB -0.769 18.281 19.000 0.084 0.000 0.822 23 A HN 0.387 nan 8.150 nan 0.000 0.444 24 A N -0.712 122.131 122.820 0.038 0.000 2.024 24 A HA -0.173 4.147 4.320 0.000 0.000 0.220 24 A C 2.219 179.814 177.584 0.018 0.000 1.164 24 A CA 1.740 53.794 52.037 0.028 0.000 0.643 24 A CB -0.467 18.550 19.000 0.028 0.000 0.806 24 A HN 0.558 nan 8.150 nan 0.000 0.451 25 R N -0.213 120.296 120.500 0.014 0.000 2.115 25 R HA -0.039 4.301 4.340 0.000 0.000 0.226 25 R C 1.607 177.912 176.300 0.008 0.000 1.100 25 R CA 1.454 57.560 56.100 0.009 0.000 0.980 25 R CB -0.128 30.176 30.300 0.006 0.000 0.875 25 R HN 0.472 nan 8.270 nan 0.000 0.445 26 K N -1.094 119.311 120.400 0.008 0.000 2.459 26 K HA 0.087 4.407 4.320 0.000 0.000 0.193 26 K C 0.611 177.217 176.600 0.010 0.000 1.030 26 K CA 0.622 56.913 56.287 0.007 0.000 1.026 26 K CB 0.615 33.117 32.500 0.003 0.000 0.809 26 K HN 0.423 nan 8.250 nan 0.000 0.504 27 G N 1.833 110.640 108.800 0.012 0.000 2.132 27 G HA2 -0.264 3.696 3.960 0.000 0.000 0.228 27 G HA3 -0.264 3.696 3.960 0.000 0.000 0.228 27 G C -0.340 174.568 174.900 0.013 0.000 1.000 27 G CA -0.089 45.018 45.100 0.012 0.000 0.693 27 G HN 0.329 nan 8.290 nan 0.000 0.515 28 Q N -0.773 119.036 119.800 0.015 0.000 2.240 28 Q HA 0.636 4.976 4.340 0.000 0.000 0.260 28 Q C -0.737 175.273 176.000 0.017 0.000 1.018 28 Q CA -0.753 55.058 55.803 0.012 0.000 0.898 28 Q CB 1.545 30.288 28.738 0.007 0.000 1.301 28 Q HN 0.108 nan 8.270 nan 0.000 0.469 29 D N 0.255 120.658 120.400 0.005 0.000 2.849 29 D HA 0.193 4.833 4.640 0.000 0.000 0.314 29 D C -1.901 174.373 176.300 -0.043 0.000 1.210 29 D CA -1.552 52.454 54.000 0.009 0.000 0.756 29 D CB 0.747 41.555 40.800 0.014 0.000 1.222 29 D HN 0.252 nan 8.370 nan 0.000 0.521 30 P HA -0.086 nan 4.420 nan 0.000 0.230 30 P C 0.340 177.284 177.300 -0.593 0.000 1.158 30 P CA 0.603 63.501 63.100 -0.336 0.000 0.769 30 P CB 0.046 31.500 31.700 -0.409 0.000 0.807 31 Y N 0.007 120.309 120.300 0.003 0.000 2.681 31 Y HA 0.245 4.795 4.550 0.000 0.000 0.267 31 Y C 0.720 176.619 175.900 -0.002 0.000 1.166 31 Y CA -0.573 57.528 58.100 0.000 0.000 1.209 31 Y CB -0.567 37.892 38.460 -0.002 0.000 1.161 31 Y HN -0.102 nan 8.280 nan 0.000 0.534 32 N N 0.796 119.519 118.700 0.039 0.000 2.716 32 N HA -0.265 4.475 4.740 0.000 0.000 0.250 32 N C 0.818 176.356 175.510 0.047 0.000 1.033 32 N CA 0.979 54.047 53.050 0.030 0.000 0.727 32 N CB -1.156 37.340 38.487 0.015 0.000 0.950 32 N HN 0.536 nan 8.380 nan 0.000 0.541 33 I N -0.296 120.310 120.570 0.061 0.000 2.617 33 I HA -0.074 4.096 4.170 0.000 0.000 0.256 33 I C 1.205 177.341 176.117 0.032 0.000 1.167 33 I CA 0.955 62.285 61.300 0.050 0.000 1.469 33 I CB 0.134 38.168 38.000 0.057 0.000 1.098 33 I HN 0.141 nan 8.210 nan 0.000 0.436 34 L N 0.174 121.413 121.223 0.027 0.000 2.352 34 L HA 0.583 4.923 4.340 0.000 0.000 0.269 34 L C 0.141 177.020 176.870 0.015 0.000 1.034 34 L CA -0.861 53.991 54.840 0.019 0.000 0.806 34 L CB 1.289 43.359 42.059 0.017 0.000 1.244 34 L HN -0.084 nan 8.230 nan 0.000 0.447 35 A N 2.301 125.128 122.820 0.012 0.000 2.276 35 A HA 0.596 4.916 4.320 0.000 0.000 0.300 35 A C -2.105 175.486 177.584 0.010 0.000 1.235 35 A CA -1.169 50.873 52.037 0.009 0.000 0.867 35 A CB -0.399 18.605 19.000 0.007 0.000 1.137 35 A HN 0.497 nan 8.150 nan 0.000 0.527 36 P HA 0.233 nan 4.420 nan 0.000 0.271 36 P C -0.655 176.656 177.300 0.019 0.000 1.216 36 P CA -0.221 62.889 63.100 0.017 0.000 0.771 36 P CB 0.755 32.469 31.700 0.023 0.000 0.864 37 K N 1.540 121.950 120.400 0.016 0.000 2.249 37 K HA 0.489 4.809 4.320 0.000 0.000 0.280 37 K C 0.129 176.738 176.600 0.014 0.000 1.033 37 K CA -0.277 56.017 56.287 0.012 0.000 0.946 37 K CB 0.595 33.099 32.500 0.007 0.000 1.005 37 K HN 0.584 nan 8.250 nan 0.000 0.469 38 A N 2.452 125.278 122.820 0.010 0.000 2.371 38 A HA 0.303 4.623 4.320 0.000 0.000 0.257 38 A C 0.427 178.002 177.584 -0.015 0.000 1.089 38 A CA -0.259 51.779 52.037 0.001 0.000 0.794 38 A CB 0.137 19.136 19.000 -0.003 0.000 1.029 38 A HN 0.884 nan 8.150 nan 0.000 0.488 39 T N -1.191 113.344 114.554 -0.032 0.000 2.924 39 T HA 0.323 4.673 4.350 0.000 0.000 0.301 39 T C 1.311 175.985 174.700 -0.043 0.000 1.120 39 T CA 0.339 62.419 62.100 -0.033 0.000 0.940 39 T CB 0.011 68.857 68.868 -0.038 0.000 1.591 39 T HN 1.097 nan 8.240 nan 0.000 0.578 40 S N -1.216 114.460 115.700 -0.041 0.000 2.561 40 S HA 0.285 4.755 4.470 0.000 0.000 0.225 40 S C 1.942 176.515 174.600 -0.045 0.000 0.977 40 S CA 0.296 58.473 58.200 -0.037 0.000 0.926 40 S CB -1.087 62.095 63.200 -0.029 0.000 0.769 40 S HN 1.946 nan 8.310 nan 0.000 0.533 41 G N 1.942 110.698 108.800 -0.073 0.000 2.180 41 G HA2 -0.330 3.630 3.960 0.000 0.000 0.263 41 G HA3 -0.330 3.630 3.960 0.000 0.000 0.263 41 G C 0.306 175.229 174.900 0.038 0.000 0.989 41 G CA 0.735 45.783 45.100 -0.086 0.000 0.692 41 G HN 1.067 nan 8.290 nan 0.000 0.526 42 T N -2.922 111.614 114.554 -0.030 0.000 2.754 42 T HA 0.486 4.836 4.350 0.000 0.000 0.286 42 T C 1.425 175.852 174.700 -0.456 0.000 0.997 42 T CA 0.507 62.544 62.100 -0.105 0.000 0.982 42 T CB 1.432 70.243 68.868 -0.095 0.000 1.027 42 T HN 0.229 nan 8.240 nan 0.000 0.529 43 K N 0.068 120.034 120.400 -0.724 0.000 2.097 43 K HA -0.157 4.163 4.320 0.000 0.000 0.206 43 K C 1.937 178.337 176.600 -0.334 0.000 1.049 43 K CA 1.660 57.472 56.287 -0.792 0.000 0.933 43 K CB -0.124 32.108 32.500 -0.447 0.000 0.717 43 K HN 0.673 nan 8.250 nan 0.000 0.442 44 E N 0.230 120.303 120.200 -0.213 0.000 2.170 44 E HA -0.075 4.275 4.350 0.000 0.000 0.191 44 E C 0.149 176.694 176.600 -0.092 0.000 0.981 44 E CA 0.828 57.157 56.400 -0.117 0.000 0.830 44 E CB 0.216 29.866 29.700 -0.083 0.000 0.775 44 E HN 0.161 nan 8.360 nan 0.000 0.470 45 D N 0.579 120.918 120.400 -0.101 0.000 2.795 45 D HA 0.122 4.762 4.640 0.000 0.000 0.335 45 D C -2.597 173.660 176.300 -0.072 0.000 1.262 45 D CA -2.617 51.342 54.000 -0.068 0.000 0.885 45 D CB 0.430 41.197 40.800 -0.054 0.000 1.047 45 D HN -0.074 nan 8.370 nan 0.000 0.500 46 P HA 0.102 nan 4.420 nan 0.000 0.274 46 P C -0.208 177.066 177.300 -0.044 0.000 1.246 46 P CA -0.481 62.594 63.100 -0.042 0.000 0.795 46 P CB 0.938 32.646 31.700 0.013 0.000 1.006 47 N N 1.309 119.948 118.700 -0.101 0.000 2.470 47 N HA 0.133 4.873 4.740 0.000 0.000 0.268 47 N C -0.397 175.159 175.510 0.077 0.000 1.136 47 N CA -0.187 52.836 53.050 -0.046 0.000 0.961 47 N CB 0.148 38.544 38.487 -0.151 0.000 1.067 47 N HN 0.286 nan 8.380 nan 0.000 0.468 48 L N 3.192 124.457 121.223 0.069 0.000 2.278 48 L HA 0.266 4.606 4.340 0.000 0.000 0.287 48 L C 0.063 176.988 176.870 0.092 0.000 1.072 48 L CA -0.474 54.413 54.840 0.079 0.000 0.819 48 L CB 0.682 42.770 42.059 0.048 0.000 1.176 48 L HN 0.177 nan 8.230 nan 0.000 0.435 49 V N 6.686 126.665 119.914 0.108 0.000 2.294 49 V HA 0.320 4.440 4.120 0.000 0.000 0.272 49 V C -2.002 174.122 176.094 0.051 0.000 1.027 49 V CA -1.662 60.687 62.300 0.080 0.000 0.823 49 V CB 1.274 33.148 31.823 0.086 0.000 1.030 49 V HN 0.604 nan 8.190 nan 0.000 0.457 50 P HA 0.276 nan 4.420 nan 0.000 0.269 50 P C -0.247 177.055 177.300 0.004 0.000 1.209 50 P CA 0.388 63.498 63.100 0.018 0.000 0.776 50 P CB 0.858 32.560 31.700 0.003 0.000 0.876 51 S N 1.136 116.835 115.700 -0.001 0.000 2.588 51 S HA 0.500 4.970 4.470 0.000 0.000 0.269 51 S C 0.011 174.568 174.600 -0.072 0.000 1.157 51 S CA -0.735 57.450 58.200 -0.025 0.000 0.824 51 S CB 0.527 63.725 63.200 -0.004 0.000 1.126 51 S HN 0.406 nan 8.310 nan 0.000 0.464 52 I N 0.376 120.871 120.570 -0.124 0.000 4.025 52 I HA 0.400 4.570 4.170 0.000 0.000 0.336 52 I C 0.316 176.179 176.117 -0.425 0.000 1.390 52 I CA -0.286 60.866 61.300 -0.247 0.000 1.099 52 I CB 0.012 37.924 38.000 -0.146 0.000 1.049 52 I HN 0.566 nan 8.210 nan 0.000 0.394 53 T N -2.886 111.510 114.554 -0.264 0.000 2.626 53 T HA 0.392 4.742 4.350 0.000 0.000 0.279 53 T C 0.272 174.931 174.700 -0.068 0.000 0.983 53 T CA -0.682 61.302 62.100 -0.193 0.000 1.059 53 T CB 1.007 69.834 68.868 -0.069 0.000 1.396 53 T HN -0.035 nan 8.240 nan 0.000 0.519 54 N N 1.359 120.066 118.700 0.012 0.000 2.276 54 N HA 0.211 4.951 4.740 0.000 0.000 0.212 54 N C -0.375 175.182 175.510 0.077 0.000 1.127 54 N CA -0.066 53.027 53.050 0.071 0.000 0.834 54 N CB -0.028 38.519 38.487 0.100 0.000 1.014 54 N HN 0.693 nan 8.380 nan 0.000 0.491 55 K N -1.054 119.376 120.400 0.050 0.000 2.578 55 K HA 0.464 4.784 4.320 0.000 0.000 0.269 55 K C -1.356 175.364 176.600 0.201 0.000 0.941 55 K CA -0.938 55.378 56.287 0.049 0.000 0.847 55 K CB 2.339 34.749 32.500 -0.149 0.000 1.397 55 K HN -0.158 nan 8.250 nan 0.000 0.422 56 R N 3.009 123.638 120.500 0.214 0.000 2.548 56 R HA 0.389 4.729 4.340 0.000 0.000 0.280 56 R C -1.161 175.073 176.300 -0.110 0.000 1.061 56 R CA -0.685 55.479 56.100 0.105 0.000 0.915 56 R CB 1.491 31.791 30.300 -0.000 0.000 1.210 56 R HN 0.776 nan 8.270 nan 0.000 0.442 57 I N 4.231 124.510 120.570 -0.485 0.000 2.598 57 I HA 0.058 4.228 4.170 0.000 0.000 0.284 57 I C -0.114 175.725 176.117 -0.463 0.000 1.140 57 I CA 0.086 60.948 61.300 -0.730 0.000 1.420 57 I CB 1.153 38.604 38.000 -0.915 0.000 1.387 57 I HN 0.270 nan 8.210 nan 0.000 0.553 58 V N 5.781 125.310 119.914 -0.642 0.000 2.581 58 V HA 0.644 4.764 4.120 0.000 0.000 0.303 58 V C 0.458 176.105 176.094 -0.744 0.000 1.041 58 V CA -0.500 61.335 62.300 -0.775 0.000 0.907 58 V CB 1.830 32.893 31.823 -1.267 0.000 0.994 58 V HN 0.866 nan 8.190 nan 0.000 0.442 59 G N 1.855 110.274 108.800 -0.634 0.000 2.487 59 G HA2 0.497 4.457 3.960 0.000 0.000 0.314 59 G HA3 0.497 4.457 3.960 0.000 0.000 0.314 59 G C -0.974 173.495 174.900 -0.717 0.000 1.267 59 G CA -0.328 44.183 45.100 -0.982 0.000 0.937 59 G HN 0.828 nan 8.290 nan 0.000 0.481 60 C N 4.607 123.550 119.300 -0.594 0.000 2.298 60 C HA 0.629 5.089 4.460 0.000 0.000 0.323 60 C C 0.292 175.145 174.990 -0.228 0.000 1.284 60 C CA -0.873 57.994 59.018 -0.252 0.000 1.577 60 C CB -0.786 26.970 27.740 0.028 0.000 2.249 60 C HN 0.603 nan 8.230 nan 0.000 0.497 61 I N 7.926 128.405 120.570 -0.152 0.000 2.257 61 I HA 0.155 4.325 4.170 0.000 0.000 0.290 61 I C 1.433 177.524 176.117 -0.043 0.000 1.137 61 I CA -0.397 60.834 61.300 -0.114 0.000 1.255 61 I CB 0.162 38.106 38.000 -0.093 0.000 1.485 61 I HN 0.806 nan 8.210 nan 0.000 0.534 62 C N 2.879 122.161 119.300 -0.030 0.000 2.318 62 C HA -0.210 4.250 4.460 0.000 0.000 0.272 62 C C 1.287 176.274 174.990 -0.004 0.000 1.156 62 C CA 0.999 60.017 59.018 -0.001 0.000 1.783 62 C CB -1.075 26.663 27.740 -0.004 0.000 2.023 62 C HN 0.615 nan 8.230 nan 0.000 0.437 63 E N -0.192 120.001 120.200 -0.012 0.000 2.227 63 E HA 0.312 4.662 4.350 0.000 0.000 0.268 63 E C -0.475 176.117 176.600 -0.013 0.000 0.907 63 E CA -0.444 55.951 56.400 -0.010 0.000 0.786 63 E CB 1.094 30.789 29.700 -0.008 0.000 1.191 63 E HN 0.398 nan 8.360 nan 0.000 0.411 64 E N 1.637 121.831 120.200 -0.010 0.000 2.442 64 E HA -0.141 4.209 4.350 0.000 0.000 0.262 64 E C -0.587 176.007 176.600 -0.009 0.000 1.004 64 E CA 0.370 56.764 56.400 -0.010 0.000 0.928 64 E CB 0.264 29.960 29.700 -0.006 0.000 0.937 64 E HN 0.452 nan 8.360 nan 0.000 0.446 65 D N 1.301 121.695 120.400 -0.010 0.000 3.077 65 D HA -0.177 4.463 4.640 0.000 0.000 0.212 65 D C -0.802 175.493 176.300 -0.008 0.000 1.125 65 D CA 0.725 54.721 54.000 -0.007 0.000 0.970 65 D CB -1.244 39.553 40.800 -0.004 0.000 1.110 65 D HN 0.432 nan 8.370 nan 0.000 0.419 66 N N -0.366 118.326 118.700 -0.014 0.000 2.525 66 N HA 0.245 4.985 4.740 0.000 0.000 0.271 66 N C 1.295 176.798 175.510 -0.013 0.000 1.194 66 N CA 0.582 53.623 53.050 -0.015 0.000 0.964 66 N CB 1.030 39.502 38.487 -0.025 0.000 1.126 66 N HN 0.099 nan 8.380 nan 0.000 0.452 67 S N -1.293 114.404 115.700 -0.004 0.000 2.503 67 S HA 0.078 4.548 4.470 0.000 0.000 0.215 67 S C 0.528 175.135 174.600 0.011 0.000 1.003 67 S CA -0.011 58.193 58.200 0.006 0.000 0.910 67 S CB -0.020 63.187 63.200 0.013 0.000 0.790 67 S HN 0.443 nan 8.310 nan 0.000 0.514 68 T N 3.044 117.599 114.554 0.001 0.000 2.817 68 T HA 0.571 4.921 4.350 0.000 0.000 0.293 68 T C -0.479 174.187 174.700 -0.057 0.000 0.964 68 T CA -0.407 61.695 62.100 0.004 0.000 1.085 68 T CB 1.540 70.412 68.868 0.007 0.000 0.921 68 T HN 0.073 nan 8.240 nan 0.000 0.502 69 V N 4.870 124.733 119.914 -0.085 0.000 2.459 69 V HA 0.384 4.504 4.120 0.000 0.000 0.295 69 V C -0.073 175.707 176.094 -0.523 0.000 1.029 69 V CA -1.068 61.005 62.300 -0.379 0.000 0.874 69 V CB 1.472 32.950 31.823 -0.575 0.000 0.985 69 V HN 0.721 nan 8.190 nan 0.000 0.438 70 I N 3.841 124.121 120.570 -0.483 0.000 2.312 70 I HA 0.320 4.490 4.170 0.000 0.000 0.291 70 I C -0.518 175.372 176.117 -0.378 0.000 1.031 70 I CA -0.569 60.585 61.300 -0.244 0.000 1.293 70 I CB 0.524 38.507 38.000 -0.029 0.000 1.403 70 I HN 0.660 nan 8.210 nan 0.000 0.484 71 W N 8.366 129.688 121.300 0.037 0.000 2.573 71 W HA 0.655 5.315 4.660 0.000 0.000 0.326 71 W C -0.377 176.177 176.519 0.059 0.000 1.049 71 W CA -0.621 56.666 57.345 -0.096 0.000 1.220 71 W CB 1.364 30.733 29.460 -0.152 0.000 1.373 71 W HN 0.376 nan 8.180 nan 0.000 0.507 72 F N -0.547 119.416 119.950 0.023 0.000 2.725 72 F HA 0.510 5.037 4.527 0.000 0.000 0.309 72 F C -1.367 174.391 175.800 -0.070 0.000 1.132 72 F CA -2.480 55.523 58.000 0.005 0.000 0.957 72 F CB 0.573 39.600 39.000 0.045 0.000 1.286 72 F HN 0.267 nan 8.300 nan 0.000 0.440 73 W N 3.483 124.887 121.300 0.172 0.000 2.304 73 W HA 0.529 5.189 4.660 0.000 0.000 0.313 73 W C -0.480 176.032 176.519 -0.012 0.000 1.323 73 W CA -0.429 56.880 57.345 -0.060 0.000 1.223 73 W CB 1.312 30.676 29.460 -0.159 0.000 1.237 73 W HN 0.521 nan 8.180 nan 0.000 0.535 74 L N 6.226 127.522 121.223 0.123 0.000 2.255 74 L HA 0.302 4.642 4.340 0.000 0.000 0.289 74 L C -0.041 176.855 176.870 0.044 0.000 1.046 74 L CA -0.424 54.516 54.840 0.166 0.000 0.816 74 L CB -0.311 41.800 42.059 0.086 0.000 1.197 74 L HN 0.363 nan 8.230 nan 0.000 0.427 75 H N 3.336 122.541 119.070 0.226 0.000 2.482 75 H HA 0.210 4.766 4.556 0.000 0.000 0.344 75 H C -0.378 175.025 175.328 0.125 0.000 1.151 75 H CA -0.694 55.444 56.048 0.151 0.000 1.300 75 H CB 1.311 31.138 29.762 0.109 0.000 1.494 75 H HN 0.525 nan 8.280 nan 0.000 0.542 76 K N 1.001 121.533 120.400 0.221 0.000 2.448 76 K HA 0.262 4.582 4.320 0.000 0.000 0.278 76 K C 0.308 176.994 176.600 0.144 0.000 1.009 76 K CA 0.634 57.015 56.287 0.156 0.000 0.995 76 K CB 0.182 32.760 32.500 0.130 0.000 0.917 76 K HN 0.932 nan 8.250 nan 0.000 0.481 77 G N 2.600 111.471 108.800 0.120 0.000 2.247 77 G HA2 -0.146 3.814 3.960 0.000 0.000 0.229 77 G HA3 -0.146 3.814 3.960 0.000 0.000 0.229 77 G C -1.266 173.693 174.900 0.098 0.000 1.345 77 G CA -0.741 44.417 45.100 0.097 0.000 1.100 77 G HN 0.654 nan 8.290 nan 0.000 0.473 78 E N 0.695 120.948 120.200 0.089 0.000 2.398 78 E HA 0.491 4.841 4.350 0.000 0.000 0.263 78 E C 1.008 177.683 176.600 0.125 0.000 1.046 78 E CA 0.108 56.562 56.400 0.090 0.000 0.908 78 E CB 0.902 30.645 29.700 0.072 0.000 0.963 78 E HN 1.011 nan 8.360 nan 0.000 0.431 79 A N 3.792 126.692 122.820 0.134 0.000 2.561 79 A HA -0.048 4.272 4.320 0.000 0.000 0.234 79 A C -0.152 177.554 177.584 0.203 0.000 1.055 79 A CA 0.574 52.722 52.037 0.185 0.000 0.756 79 A CB 0.283 19.396 19.000 0.189 0.000 0.986 79 A HN 0.658 nan 8.150 nan 0.000 0.505 80 Q N 0.289 120.228 119.800 0.233 0.000 2.351 80 Q HA 0.580 4.920 4.340 0.000 0.000 0.273 80 Q C -0.688 175.382 176.000 0.116 0.000 1.077 80 Q CA -0.713 55.189 55.803 0.165 0.000 0.843 80 Q CB 2.088 30.946 28.738 0.200 0.000 1.367 80 Q HN 0.784 nan 8.270 nan 0.000 0.449 81 R N -0.052 120.400 120.500 -0.080 0.000 2.664 81 R HA 0.427 4.767 4.340 0.000 0.000 0.286 81 R C -0.701 175.438 176.300 -0.267 0.000 0.967 81 R CA -0.778 55.206 56.100 -0.193 0.000 0.933 81 R CB 1.490 31.573 30.300 -0.361 0.000 1.146 81 R HN 0.643 nan 8.270 nan 0.000 0.468 82 C N 3.962 123.208 119.300 -0.091 0.000 2.590 82 C HA 0.101 4.561 4.460 0.000 0.000 0.411 82 C C -1.032 173.820 174.990 -0.231 0.000 1.420 82 C CA -1.343 57.581 59.018 -0.156 0.000 1.643 82 C CB -0.099 27.749 27.740 0.179 0.000 2.528 82 C HN 0.667 nan 8.230 nan 0.000 0.606 83 P HA -0.097 nan 4.420 nan 0.000 0.223 83 P C 1.486 178.732 177.300 -0.091 0.000 1.144 83 P CA 1.501 64.489 63.100 -0.187 0.000 0.783 83 P CB 0.181 31.785 31.700 -0.160 0.000 0.771 84 S N -1.342 114.322 115.700 -0.060 0.000 2.438 84 S HA -0.042 4.428 4.470 0.000 0.000 0.220 84 S C 1.792 176.377 174.600 -0.025 0.000 1.045 84 S CA 0.905 59.089 58.200 -0.028 0.000 0.940 84 S CB -0.815 62.380 63.200 -0.010 0.000 0.863 84 S HN 0.330 nan 8.310 nan 0.000 0.539 85 C N 0.456 119.747 119.300 -0.015 0.000 3.038 85 C HA 0.718 5.178 4.460 0.000 0.000 0.279 85 C C 1.886 176.854 174.990 -0.037 0.000 1.276 85 C CA 0.029 59.038 59.018 -0.014 0.000 1.697 85 C CB -0.657 27.085 27.740 0.005 0.000 2.032 85 C HN 0.866 nan 8.230 nan 0.000 0.636 86 G N 1.963 110.721 108.800 -0.069 0.000 2.196 86 G HA2 -0.261 3.699 3.960 0.000 0.000 0.268 86 G HA3 -0.261 3.699 3.960 0.000 0.000 0.268 86 G C 0.240 175.014 174.900 -0.210 0.000 0.975 86 G CA 1.138 46.151 45.100 -0.144 0.000 0.648 86 G HN 1.277 nan 8.290 nan 0.000 0.538 87 T N -1.193 113.304 114.554 -0.094 0.000 2.926 87 T HA 0.454 4.804 4.350 0.000 0.000 0.307 87 T C 0.346 174.912 174.700 -0.223 0.000 1.059 87 T CA 0.183 62.211 62.100 -0.120 0.000 1.122 87 T CB 0.912 69.710 68.868 -0.115 0.000 0.972 87 T HN 0.407 nan 8.240 nan 0.000 0.545 88 H N 1.016 119.966 119.070 -0.200 0.000 2.525 88 H HA 0.525 5.081 4.556 0.000 0.000 0.339 88 H C -0.944 174.179 175.328 -0.342 0.000 1.109 88 H CA -0.107 55.856 56.048 -0.142 0.000 1.352 88 H CB 0.564 30.284 29.762 -0.070 0.000 1.461 88 H HN 0.655 nan 8.280 nan 0.000 0.533 89 Y N 0.586 121.016 120.300 0.216 0.000 2.457 89 Y HA 0.363 4.913 4.550 0.000 0.000 0.343 89 Y C -0.177 175.820 175.900 0.163 0.000 0.994 89 Y CA -0.943 57.261 58.100 0.172 0.000 1.031 89 Y CB 1.978 40.556 38.460 0.197 0.000 1.246 89 Y HN 0.441 nan 8.280 nan 0.000 0.449 90 K N 2.816 123.373 120.400 0.262 0.000 2.482 90 K HA 0.496 4.816 4.320 0.000 0.000 0.251 90 K C -1.746 174.947 176.600 0.156 0.000 0.936 90 K CA -0.924 55.477 56.287 0.189 0.000 0.791 90 K CB 1.799 34.377 32.500 0.129 0.000 1.213 90 K HN 0.645 nan 8.250 nan 0.000 0.428 91 L N 4.519 125.829 121.223 0.145 0.000 2.416 91 L HA 0.200 4.540 4.340 0.000 0.000 0.272 91 L C -0.448 176.479 176.870 0.095 0.000 1.161 91 L CA 0.188 55.096 54.840 0.113 0.000 0.845 91 L CB 1.293 43.421 42.059 0.115 0.000 1.119 91 L HN 0.416 nan 8.230 nan 0.000 0.464 92 V N 4.401 124.362 119.914 0.079 0.000 2.313 92 V HA 0.528 4.648 4.120 0.000 0.000 0.262 92 V C -2.293 173.846 176.094 0.076 0.000 1.011 92 V CA -1.478 60.865 62.300 0.072 0.000 0.858 92 V CB 0.124 31.982 31.823 0.058 0.000 1.104 92 V HN 0.702 nan 8.190 nan 0.000 0.456 93 P HA 0.064 nan 4.420 nan 0.000 0.271 93 P C 0.208 177.627 177.300 0.199 0.000 1.228 93 P CA 0.578 63.768 63.100 0.150 0.000 0.797 93 P CB 0.203 32.058 31.700 0.259 0.000 0.914 94 H N -2.091 116.986 119.070 0.012 0.000 2.779 94 H HA -0.235 4.321 4.556 0.000 0.000 0.328 94 H C 1.244 176.571 175.328 -0.002 0.000 1.197 94 H CA 1.485 57.535 56.048 0.005 0.000 1.137 94 H CB -1.152 28.612 29.762 0.003 0.000 1.035 94 H HN 0.536 nan 8.280 nan 0.000 0.769 95 Q N -1.960 117.937 119.800 0.161 0.000 1.684 95 Q HA -0.241 4.099 4.340 0.000 0.000 0.267 95 Q C 1.711 177.749 176.000 0.064 0.000 1.851 95 Q CA 2.596 58.453 55.803 0.089 0.000 0.926 95 Q CB -1.405 27.362 28.738 0.049 0.000 2.230 95 Q HN 1.040 nan 8.270 nan 0.000 0.475 96 L N -2.431 118.826 121.223 0.057 0.000 3.497 96 L HA -0.319 4.021 4.340 0.000 0.000 0.054 96 L C -0.076 176.846 176.870 0.086 0.000 4.400 96 L CA 2.468 57.316 54.840 0.014 0.000 0.545 96 L CB -1.490 40.517 42.059 -0.086 0.000 3.530 96 L HN 1.071 nan 8.230 nan 0.000 0.785 97 A N 0.615 123.487 122.820 0.087 0.000 2.310 97 A HA 0.431 4.751 4.320 0.000 0.000 0.300 97 A C 0.176 177.872 177.584 0.187 0.000 1.269 97 A CA -0.092 52.016 52.037 0.119 0.000 0.909 97 A CB -0.359 18.696 19.000 0.091 0.000 1.144 97 A HN 0.520 nan 8.150 nan 0.000 0.540 98 H N 0.000 119.085 119.070 0.025 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.062 56.048 0.023 0.000 1.023 98 H CB 0.000 29.774 29.762 0.020 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496