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 1xiw_1_G DATA FIRST_RESID 1 DATA SEQUENCE MDIQMTQTTS SLSASLGDRV TIScRASQDI RNYLNWYQQK PDGTVKLLIY DATA SEQUENCE YTSRLHSGVP SKFSGSGSGT DYSLTISNLE QEDIATYFcQ QGNTLPWTFA DATA SEQUENCE GGTKLEI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.033 0.000 1.302 2 D N 1.220 121.619 120.400 -0.001 0.000 2.323 2 D HA 0.238 4.877 4.640 -0.002 0.000 0.218 2 D C 0.608 176.920 176.300 0.020 0.000 0.973 2 D CA 0.592 54.597 54.000 0.009 0.000 0.890 2 D CB -0.145 40.658 40.800 0.004 0.000 1.011 2 D HN 0.456 nan 8.370 nan 0.000 0.499 3 I N 2.078 122.662 120.570 0.024 0.000 2.406 3 I HA 0.069 4.238 4.170 -0.002 0.000 0.293 3 I C -0.003 176.137 176.117 0.038 0.000 1.101 3 I CA -0.240 61.081 61.300 0.034 0.000 1.334 3 I CB 0.329 38.353 38.000 0.041 0.000 1.421 3 I HN -0.002 nan 8.210 nan 0.000 0.513 4 Q N 7.074 126.899 119.800 0.042 0.000 2.274 4 Q HA 0.459 4.798 4.340 -0.002 0.000 0.256 4 Q C -0.370 175.662 176.000 0.053 0.000 0.927 4 Q CA -0.322 55.511 55.803 0.049 0.000 0.939 4 Q CB 2.013 30.780 28.738 0.047 0.000 1.201 4 Q HN 0.489 nan 8.270 nan 0.000 0.426 5 M N 1.972 121.609 119.600 0.061 0.000 2.404 5 M HA 0.433 4.912 4.480 -0.002 0.000 0.338 5 M C 0.114 176.464 176.300 0.083 0.000 1.150 5 M CA -0.508 54.827 55.300 0.060 0.000 1.016 5 M CB 1.380 34.006 32.600 0.044 0.000 1.672 5 M HN 0.591 nan 8.290 nan 0.000 0.448 6 T N 0.279 114.884 114.554 0.085 0.000 2.952 6 T HA 0.602 4.952 4.350 -0.002 0.000 0.305 6 T C -0.802 173.963 174.700 0.109 0.000 1.064 6 T CA -0.905 61.252 62.100 0.095 0.000 1.008 6 T CB 1.839 70.755 68.868 0.080 0.000 1.078 6 T HN 0.619 nan 8.240 nan 0.000 0.459 7 Q N 2.057 121.928 119.800 0.118 0.000 2.372 7 Q HA 0.334 4.673 4.340 -0.002 0.000 0.259 7 Q C 0.841 176.904 176.000 0.105 0.000 0.993 7 Q CA -0.660 55.224 55.803 0.136 0.000 0.854 7 Q CB 1.632 30.464 28.738 0.157 0.000 1.231 7 Q HN 0.858 nan 8.270 nan 0.000 0.462 8 T N 1.051 115.666 114.554 0.101 0.000 2.597 8 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 8 T C 0.640 175.377 174.700 0.062 0.000 1.053 8 T CA 1.446 63.591 62.100 0.074 0.000 1.165 8 T CB 0.014 68.923 68.868 0.068 0.000 0.863 8 T HN 0.507 nan 8.240 nan 0.000 0.427 9 T N 1.554 116.146 114.554 0.063 0.000 2.817 9 T HA 0.322 4.671 4.350 -0.002 0.000 0.293 9 T C 1.078 175.806 174.700 0.047 0.000 0.964 9 T CA -0.482 61.646 62.100 0.047 0.000 1.085 9 T CB 1.547 70.438 68.868 0.038 0.000 0.921 9 T HN 0.073 nan 8.240 nan 0.000 0.502 10 S N 1.740 117.462 115.700 0.035 0.000 2.441 10 S HA 0.118 4.587 4.470 -0.002 0.000 0.224 10 S C 1.104 175.717 174.600 0.021 0.000 1.043 10 S CA -0.093 58.124 58.200 0.028 0.000 0.948 10 S CB 0.205 63.422 63.200 0.028 0.000 0.810 10 S HN 0.862 nan 8.310 nan 0.000 0.504 11 S N 0.615 116.329 115.700 0.023 0.000 2.599 11 S HA 0.783 5.252 4.470 -0.002 0.000 0.287 11 S C -1.375 173.238 174.600 0.022 0.000 1.105 11 S CA -0.752 57.462 58.200 0.023 0.000 0.899 11 S CB 2.027 65.239 63.200 0.021 0.000 1.100 11 S HN 0.104 nan 8.310 nan 0.000 0.482 12 L N 1.869 123.106 121.223 0.024 0.000 2.505 12 L HA 0.661 5.000 4.340 -0.002 0.000 0.266 12 L C -0.964 175.914 176.870 0.014 0.000 0.954 12 L CA -0.034 54.814 54.840 0.013 0.000 0.852 12 L CB 1.943 44.005 42.059 0.005 0.000 1.282 12 L HN 1.019 nan 8.230 nan 0.000 0.403 13 S N 3.248 118.951 115.700 0.005 0.000 2.482 13 S HA 0.989 5.458 4.470 -0.002 0.000 0.303 13 S C -0.433 174.163 174.600 -0.006 0.000 1.091 13 S CA 0.317 58.520 58.200 0.004 0.000 1.057 13 S CB 1.630 64.833 63.200 0.005 0.000 1.031 13 S HN 1.015 nan 8.310 nan 0.000 0.485 14 A N 3.182 125.998 122.820 -0.007 0.000 2.593 14 A HA 0.918 5.238 4.320 -0.002 0.000 0.304 14 A C -0.880 176.696 177.584 -0.013 0.000 1.233 14 A CA -0.692 51.335 52.037 -0.017 0.000 0.661 14 A CB 1.057 20.038 19.000 -0.031 0.000 1.338 14 A HN 0.755 nan 8.150 nan 0.000 0.495 15 S N -0.982 114.706 115.700 -0.020 0.000 2.671 15 S HA 0.658 5.127 4.470 -0.002 0.000 0.299 15 S C -0.688 173.898 174.600 -0.023 0.000 1.116 15 S CA -0.604 57.586 58.200 -0.017 0.000 0.912 15 S CB 1.074 64.264 63.200 -0.016 0.000 1.130 15 S HN 0.593 nan 8.310 nan 0.000 0.501 16 L N 1.785 122.997 121.223 -0.019 0.000 2.489 16 L HA 0.252 4.592 4.340 -0.002 0.000 0.285 16 L C 1.857 178.706 176.870 -0.034 0.000 1.259 16 L CA 1.826 56.651 54.840 -0.025 0.000 0.828 16 L CB -0.720 41.328 42.059 -0.017 0.000 1.094 16 L HN 1.075 nan 8.230 nan 0.000 0.524 17 G N -0.242 108.532 108.800 -0.043 0.000 2.238 17 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.270 17 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.270 17 G C 0.350 175.214 174.900 -0.059 0.000 0.977 17 G CA 0.650 45.720 45.100 -0.050 0.000 0.639 17 G HN 0.650 nan 8.290 nan 0.000 0.544 18 D N -0.564 119.801 120.400 -0.059 0.000 2.371 18 D HA 0.545 5.184 4.640 -0.002 0.000 0.242 18 D C 0.854 177.100 176.300 -0.090 0.000 1.218 18 D CA 0.090 54.051 54.000 -0.065 0.000 0.945 18 D CB 0.393 41.159 40.800 -0.056 0.000 1.137 18 D HN 0.454 nan 8.370 nan 0.000 0.464 19 R N 0.452 120.897 120.500 -0.091 0.000 2.483 19 R HA 0.538 4.877 4.340 -0.002 0.000 0.303 19 R C -1.431 174.800 176.300 -0.114 0.000 0.987 19 R CA -0.680 55.351 56.100 -0.115 0.000 0.881 19 R CB 0.832 31.070 30.300 -0.103 0.000 1.177 19 R HN 0.282 nan 8.270 nan 0.000 0.451 20 V N 0.098 119.925 119.914 -0.145 0.000 3.019 20 V HA 0.756 4.875 4.120 -0.002 0.000 0.317 20 V C -0.608 175.384 176.094 -0.170 0.000 1.094 20 V CA -0.651 61.565 62.300 -0.139 0.000 1.000 20 V CB 2.164 33.903 31.823 -0.140 0.000 1.060 20 V HN 0.709 nan 8.190 nan 0.000 0.443 21 T N 3.395 117.862 114.554 -0.145 0.000 2.879 21 T HA 0.642 4.991 4.350 -0.002 0.000 0.290 21 T C -0.554 174.062 174.700 -0.140 0.000 0.993 21 T CA -0.101 61.903 62.100 -0.159 0.000 0.975 21 T CB 1.105 69.907 68.868 -0.110 0.000 0.981 21 T HN 0.653 nan 8.240 nan 0.000 0.439 22 I N 2.493 122.940 120.570 -0.205 0.000 2.354 22 I HA 0.426 4.596 4.170 -0.002 0.000 0.292 22 I C 0.562 176.688 176.117 0.014 0.000 0.989 22 I CA -0.596 60.632 61.300 -0.120 0.000 1.188 22 I CB 1.689 39.567 38.000 -0.203 0.000 1.342 22 I HN 0.496 nan 8.210 nan 0.000 0.457 23 S N 5.563 121.343 115.700 0.132 0.000 2.585 23 S HA 0.546 5.015 4.470 -0.002 0.000 0.277 23 S C -0.794 174.010 174.600 0.339 0.000 1.241 23 S CA -0.396 57.934 58.200 0.217 0.000 1.041 23 S CB 1.258 64.532 63.200 0.123 0.000 0.987 23 S HN 0.788 nan 8.310 nan 0.000 0.512 24 c N 4.960 123.769 118.600 0.348 0.000 2.782 24 c HA 0.772 5.341 4.570 -0.002 0.000 0.328 24 c C -0.912 173.309 174.090 0.220 0.000 1.145 24 c CA -0.625 55.863 56.329 0.266 0.000 1.358 24 c CB 0.990 43.614 42.510 0.189 0.000 1.841 24 c HN 1.109 nan 8.230 nan 0.000 0.477 25 R N 3.599 124.192 120.500 0.155 0.000 2.628 25 R HA 0.788 5.127 4.340 -0.002 0.000 0.288 25 R C -0.748 175.621 176.300 0.115 0.000 0.980 25 R CA -0.150 56.037 56.100 0.145 0.000 0.891 25 R CB 1.923 32.285 30.300 0.104 0.000 1.188 25 R HN 0.997 nan 8.270 nan 0.000 0.450 26 A N 1.343 124.242 122.820 0.131 0.000 2.325 26 A HA 0.324 4.643 4.320 -0.002 0.000 0.333 26 A C 0.661 178.294 177.584 0.082 0.000 1.155 26 A CA -0.450 51.642 52.037 0.092 0.000 0.814 26 A CB 1.426 20.485 19.000 0.099 0.000 1.206 26 A HN 0.901 nan 8.150 nan 0.000 0.482 27 S N 0.657 116.394 115.700 0.063 0.000 2.522 27 S HA 0.088 4.558 4.470 -0.002 0.000 0.227 27 S C 0.526 175.157 174.600 0.052 0.000 0.986 27 S CA 0.575 58.807 58.200 0.053 0.000 0.929 27 S CB -0.180 63.047 63.200 0.044 0.000 0.769 27 S HN 0.719 nan 8.310 nan 0.000 0.529 28 Q N 0.252 120.088 119.800 0.061 0.000 2.456 28 Q HA 0.341 4.680 4.340 -0.002 0.000 0.284 28 Q C -1.790 174.260 176.000 0.083 0.000 1.061 28 Q CA -0.948 54.892 55.803 0.061 0.000 0.799 28 Q CB 1.317 30.087 28.738 0.054 0.000 1.445 28 Q HN 0.136 nan 8.270 nan 0.000 0.411 29 D N 2.091 122.540 120.400 0.083 0.000 2.434 29 D HA 0.049 4.689 4.640 -0.002 0.000 0.252 29 D C 0.359 176.735 176.300 0.126 0.000 1.185 29 D CA 0.303 54.366 54.000 0.106 0.000 0.886 29 D CB 0.680 41.530 40.800 0.083 0.000 1.148 29 D HN 0.579 nan 8.370 nan 0.000 0.483 30 I N 0.401 121.068 120.570 0.163 0.000 3.941 30 I HA 0.234 4.403 4.170 -0.002 0.000 0.335 30 I C 0.379 176.613 176.117 0.196 0.000 1.402 30 I CA -0.632 60.755 61.300 0.145 0.000 1.112 30 I CB 0.035 38.060 38.000 0.043 0.000 1.043 30 I HN 0.234 nan 8.210 nan 0.000 0.395 31 R N 2.176 122.789 120.500 0.188 0.000 3.301 31 R HA -0.268 4.071 4.340 -0.002 0.000 0.249 31 R C 0.092 176.365 176.300 -0.045 0.000 0.964 31 R CA 0.934 57.119 56.100 0.142 0.000 0.653 31 R CB -2.507 27.936 30.300 0.239 0.000 1.043 31 R HN 0.762 nan 8.270 nan 0.000 0.454 32 N N -3.257 115.411 118.700 -0.053 0.000 2.900 32 N HA -0.248 4.491 4.740 -0.002 0.000 0.240 32 N C -0.856 174.257 175.510 -0.662 0.000 0.953 32 N CA 1.519 54.341 53.050 -0.380 0.000 0.950 32 N CB -0.820 37.222 38.487 -0.742 0.000 1.102 32 N HN 0.423 nan 8.380 nan 0.000 0.593 33 Y N 1.018 121.205 120.300 -0.189 0.000 2.667 33 Y HA 0.333 4.882 4.550 -0.001 0.000 0.340 33 Y C 0.273 175.997 175.900 -0.294 0.000 1.303 33 Y CA -0.001 58.045 58.100 -0.090 0.000 1.769 33 Y CB 0.287 38.743 38.460 -0.008 0.000 1.804 33 Y HN 0.128 nan 8.280 nan 0.000 0.451 34 L N 3.526 124.551 121.223 -0.330 0.000 2.409 34 L HA 0.554 4.893 4.340 -0.002 0.000 0.272 34 L C -1.533 175.110 176.870 -0.379 0.000 0.980 34 L CA -0.386 54.149 54.840 -0.507 0.000 0.826 34 L CB 1.487 42.948 42.059 -0.996 0.000 1.268 34 L HN 0.408 nan 8.230 nan 0.000 0.407 35 N N 3.861 122.321 118.700 -0.400 0.000 2.335 35 N HA 0.485 5.224 4.740 -0.002 0.000 0.304 35 N C -1.602 173.582 175.510 -0.543 0.000 1.135 35 N CA -0.245 52.598 53.050 -0.345 0.000 0.817 35 N CB 1.696 40.031 38.487 -0.254 0.000 1.294 35 N HN 0.503 nan 8.380 nan 0.000 0.497 36 W N 0.697 121.815 121.300 -0.303 0.000 2.632 36 W HA 0.472 5.133 4.660 0.001 0.000 0.328 36 W C -0.737 175.524 176.519 -0.430 0.000 1.044 36 W CA -0.515 56.725 57.345 -0.174 0.000 1.225 36 W CB 0.976 30.426 29.460 -0.018 0.000 1.396 36 W HN 0.370 nan 8.180 nan 0.000 0.499 37 Y N 0.997 121.564 120.300 0.445 0.000 2.524 37 Y HA 0.393 4.942 4.550 -0.002 0.000 0.344 37 Y C -0.102 175.965 175.900 0.279 0.000 1.012 37 Y CA -1.398 56.880 58.100 0.297 0.000 1.068 37 Y CB 2.083 40.692 38.460 0.249 0.000 1.249 37 Y HN 0.275 nan 8.280 nan 0.000 0.468 38 Q N 2.604 122.546 119.800 0.237 0.000 2.331 38 Q HA 0.324 4.663 4.340 -0.002 0.000 0.267 38 Q C -1.490 174.510 176.000 0.000 0.000 1.006 38 Q CA -0.850 54.907 55.803 -0.077 0.000 0.818 38 Q CB 1.748 30.408 28.738 -0.130 0.000 1.276 38 Q HN 0.813 nan 8.270 nan 0.000 0.450 39 Q N 4.142 123.923 119.800 -0.033 0.000 2.341 39 Q HA 0.298 4.637 4.340 -0.002 0.000 0.268 39 Q C -0.971 175.015 176.000 -0.023 0.000 1.013 39 Q CA -0.779 55.051 55.803 0.046 0.000 0.798 39 Q CB 1.079 29.943 28.738 0.211 0.000 1.253 39 Q HN 0.398 nan 8.270 nan 0.000 0.457 40 K N 3.678 124.070 120.400 -0.012 0.000 2.180 40 K HA 0.161 4.480 4.320 -0.002 0.000 0.251 40 K C -1.842 174.763 176.600 0.008 0.000 1.014 40 K CA -1.838 54.445 56.287 -0.006 0.000 0.913 40 K CB 0.352 32.857 32.500 0.009 0.000 1.008 40 K HN 0.468 nan 8.250 nan 0.000 0.490 41 P HA -0.175 nan 4.420 nan 0.000 0.218 41 P C 0.447 177.755 177.300 0.014 0.000 1.146 41 P CA 1.357 64.467 63.100 0.016 0.000 0.813 41 P CB 0.149 31.860 31.700 0.018 0.000 0.778 42 D N -1.994 118.413 120.400 0.011 0.000 2.328 42 D HA 0.048 4.687 4.640 -0.002 0.000 0.226 42 D C 1.398 177.699 176.300 0.002 0.000 1.066 42 D CA 0.678 54.683 54.000 0.007 0.000 0.861 42 D CB -0.753 40.052 40.800 0.008 0.000 0.912 42 D HN 0.229 nan 8.370 nan 0.000 0.521 43 G N 0.587 109.389 108.800 0.003 0.000 2.195 43 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.246 43 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.246 43 G C 0.516 175.407 174.900 -0.016 0.000 0.984 43 G CA 0.457 45.553 45.100 -0.007 0.000 0.633 43 G HN 0.750 nan 8.290 nan 0.000 0.525 44 T N -0.948 113.603 114.554 -0.005 0.000 2.919 44 T HA 0.602 4.951 4.350 -0.002 0.000 0.302 44 T C 0.088 174.789 174.700 0.002 0.000 1.031 44 T CA -0.051 62.046 62.100 -0.004 0.000 1.127 44 T CB 2.517 71.389 68.868 0.007 0.000 0.952 44 T HN 0.880 nan 8.240 nan 0.000 0.540 45 V N 3.257 123.170 119.914 -0.001 0.000 2.604 45 V HA 0.603 4.722 4.120 -0.002 0.000 0.305 45 V C -0.080 176.055 176.094 0.068 0.000 1.043 45 V CA -0.944 61.370 62.300 0.023 0.000 0.888 45 V CB 1.869 33.665 31.823 -0.045 0.000 0.995 45 V HN 0.936 nan 8.190 nan 0.000 0.429 46 K N 3.134 123.609 120.400 0.125 0.000 2.464 46 K HA 0.589 4.908 4.320 -0.002 0.000 0.253 46 K C -1.332 175.397 176.600 0.215 0.000 0.933 46 K CA -0.953 55.420 56.287 0.144 0.000 0.801 46 K CB 2.725 35.281 32.500 0.092 0.000 1.271 46 K HN 0.489 nan 8.250 nan 0.000 0.430 47 L N 3.671 124.996 121.223 0.171 0.000 2.380 47 L HA 0.179 4.518 4.340 -0.002 0.000 0.273 47 L C 0.026 176.895 176.870 -0.001 0.000 1.138 47 L CA 0.483 55.313 54.840 -0.016 0.000 0.832 47 L CB 0.293 42.201 42.059 -0.253 0.000 1.124 47 L HN 0.768 nan 8.230 nan 0.000 0.454 48 L N 4.739 125.914 121.223 -0.081 0.000 2.453 48 L HA 0.373 4.713 4.340 -0.002 0.000 0.190 48 L C 0.163 177.071 176.870 0.064 0.000 1.093 48 L CA 0.177 54.981 54.840 -0.060 0.000 0.834 48 L CB 0.154 42.116 42.059 -0.162 0.000 1.090 48 L HN 0.474 nan 8.230 nan 0.000 0.489 49 I N -0.909 119.713 120.570 0.087 0.000 2.686 49 I HA 0.265 4.435 4.170 -0.002 0.000 0.295 49 I C -1.428 174.787 176.117 0.164 0.000 1.114 49 I CA -0.860 60.537 61.300 0.162 0.000 1.038 49 I CB 2.497 40.617 38.000 0.199 0.000 1.238 49 I HN -0.010 nan 8.210 nan 0.000 0.420 50 Y N 3.159 123.472 120.300 0.023 0.000 2.576 50 Y HA 0.561 5.110 4.550 -0.002 0.000 0.346 50 Y C -0.290 175.670 175.900 0.099 0.000 1.018 50 Y CA -1.620 56.478 58.100 -0.004 0.000 1.050 50 Y CB 0.621 39.064 38.460 -0.028 0.000 1.280 50 Y HN 0.549 nan 8.280 nan 0.000 0.474 51 Y N 2.405 122.660 120.300 -0.074 0.000 3.027 51 Y HA -0.332 4.216 4.550 -0.002 0.000 0.195 51 Y C 0.951 176.750 175.900 -0.168 0.000 1.381 51 Y CA 1.371 59.363 58.100 -0.179 0.000 1.015 51 Y CB -1.722 36.601 38.460 -0.228 0.000 1.329 51 Y HN 1.098 nan 8.280 nan 0.000 0.462 52 T N -2.315 112.111 114.554 -0.212 0.000 12.001 52 T HA -0.356 3.994 4.350 -0.002 0.000 0.418 52 T C 0.974 175.696 174.700 0.036 0.000 1.451 52 T CA 2.259 64.321 62.100 -0.064 0.000 2.406 52 T CB -1.476 67.327 68.868 -0.108 0.000 2.860 52 T HN 0.702 nan 8.240 nan 0.000 0.883 53 S N 0.267 115.938 115.700 -0.050 0.000 2.817 53 S HA 0.269 4.738 4.470 -0.002 0.000 0.262 53 S C 0.205 174.763 174.600 -0.071 0.000 1.051 53 S CA -0.584 57.602 58.200 -0.023 0.000 1.185 53 S CB 0.884 64.072 63.200 -0.022 0.000 1.152 53 S HN 0.460 nan 8.310 nan 0.000 0.653 54 R N 1.507 121.884 120.500 -0.205 0.000 2.267 54 R HA 0.367 4.706 4.340 -0.002 0.000 0.319 54 R C -1.115 175.078 176.300 -0.179 0.000 1.067 54 R CA -0.421 55.489 56.100 -0.316 0.000 0.936 54 R CB 0.334 30.149 30.300 -0.809 0.000 1.006 54 R HN 0.081 nan 8.270 nan 0.000 0.452 55 L N 3.365 124.589 121.223 0.002 0.000 2.367 55 L HA 0.097 4.436 4.340 -0.002 0.000 0.275 55 L C 0.531 177.561 176.870 0.267 0.000 1.129 55 L CA -0.006 54.909 54.840 0.125 0.000 0.839 55 L CB 0.105 42.225 42.059 0.102 0.000 1.133 55 L HN 0.471 nan 8.230 nan 0.000 0.453 56 H N 1.769 120.966 119.070 0.212 0.000 2.615 56 H HA 0.255 4.810 4.556 -0.001 0.000 0.363 56 H C -0.054 175.341 175.328 0.112 0.000 1.148 56 H CA -0.526 55.645 56.048 0.205 0.000 1.401 56 H CB 0.745 30.579 29.762 0.119 0.000 1.461 56 H HN 0.674 nan 8.280 nan 0.000 0.588 57 S N 2.507 117.959 115.700 -0.414 0.000 2.593 57 S HA 0.247 4.716 4.470 -0.002 0.000 0.300 57 S C 1.393 175.764 174.600 -0.381 0.000 1.267 57 S CA 0.862 58.850 58.200 -0.353 0.000 1.065 57 S CB -0.083 62.933 63.200 -0.307 0.000 0.807 57 S HN 1.105 nan 8.310 nan 0.000 0.499 58 G N 1.570 110.279 108.800 -0.151 0.000 2.176 58 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.253 58 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.253 58 G C 0.108 174.997 174.900 -0.018 0.000 0.979 58 G CA 0.023 45.074 45.100 -0.082 0.000 0.641 58 G HN 0.751 nan 8.290 nan 0.000 0.530 59 V N 3.520 123.433 119.914 -0.003 0.000 2.498 59 V HA 0.489 4.608 4.120 -0.002 0.000 0.279 59 V C -0.772 175.404 176.094 0.138 0.000 1.048 59 V CA -1.107 61.233 62.300 0.067 0.000 0.967 59 V CB 1.317 33.174 31.823 0.056 0.000 0.988 59 V HN 0.316 nan 8.190 nan 0.000 0.473 60 P HA 0.137 nan 4.420 nan 0.000 0.274 60 P C 0.769 178.194 177.300 0.209 0.000 1.231 60 P CA -0.266 62.955 63.100 0.201 0.000 0.790 60 P CB 1.022 32.842 31.700 0.200 0.000 0.951 61 S N 1.649 117.407 115.700 0.096 0.000 2.537 61 S HA -0.185 4.284 4.470 -0.002 0.000 0.240 61 S C 1.393 175.991 174.600 -0.002 0.000 0.981 61 S CA 0.892 59.125 58.200 0.054 0.000 0.948 61 S CB -0.888 62.324 63.200 0.019 0.000 0.759 61 S HN 0.626 nan 8.310 nan 0.000 0.531 62 K N -0.079 120.279 120.400 -0.069 0.000 2.362 62 K HA 0.047 4.367 4.320 -0.002 0.000 0.200 62 K C -0.293 176.074 176.600 -0.388 0.000 1.046 62 K CA 0.450 56.578 56.287 -0.265 0.000 0.952 62 K CB -0.432 31.827 32.500 -0.402 0.000 0.753 62 K HN 0.407 nan 8.250 nan 0.000 0.466 63 F N 2.061 121.981 119.950 -0.050 0.000 2.408 63 F HA 0.287 4.813 4.527 -0.001 0.000 0.344 63 F C 0.292 176.045 175.800 -0.079 0.000 1.112 63 F CA -0.583 57.369 58.000 -0.080 0.000 1.096 63 F CB 1.659 40.637 39.000 -0.036 0.000 1.129 63 F HN 0.079 nan 8.300 nan 0.000 0.486 64 S N 1.352 117.075 115.700 0.038 0.000 2.556 64 S HA 0.940 5.409 4.470 -0.002 0.000 0.271 64 S C -0.785 173.781 174.600 -0.056 0.000 1.135 64 S CA -0.768 57.429 58.200 -0.005 0.000 0.858 64 S CB 1.807 64.986 63.200 -0.034 0.000 1.114 64 S HN 0.975 nan 8.310 nan 0.000 0.468 65 G N 0.337 109.129 108.800 -0.014 0.000 2.619 65 G HA2 0.786 4.745 3.960 -0.002 0.000 0.296 65 G HA3 0.786 4.745 3.960 -0.002 0.000 0.296 65 G C -0.796 174.137 174.900 0.055 0.000 1.334 65 G CA -0.377 44.733 45.100 0.017 0.000 0.934 65 G HN 1.642 nan 8.290 nan 0.000 0.476 66 S N -1.177 114.585 115.700 0.102 0.000 2.688 66 S HA 0.977 5.446 4.470 -0.002 0.000 0.275 66 S C -0.076 174.587 174.600 0.105 0.000 1.175 66 S CA -0.097 58.141 58.200 0.064 0.000 0.818 66 S CB 1.662 64.863 63.200 0.001 0.000 1.157 66 S HN 2.635 nan 8.310 nan 0.000 0.482 67 G N -0.493 108.279 108.800 -0.047 0.000 2.357 67 G HA2 0.455 4.414 3.960 -0.002 0.000 0.643 67 G HA3 0.455 4.414 3.960 -0.002 0.000 0.643 67 G C -0.768 173.843 174.900 -0.482 0.000 1.358 67 G CA -0.020 44.886 45.100 -0.322 0.000 0.986 67 G HN 1.830 nan 8.290 nan 0.000 0.620 68 S N -1.294 113.909 115.700 -0.828 0.000 2.578 68 S HA 0.807 5.276 4.470 -0.002 0.000 0.272 68 S C 1.065 175.383 174.600 -0.471 0.000 1.145 68 S CA 1.256 59.162 58.200 -0.489 0.000 0.835 68 S CB 0.942 64.007 63.200 -0.224 0.000 1.104 68 S HN 2.993 nan 8.310 nan 0.000 0.458 69 G N 2.347 111.063 108.800 -0.140 0.000 2.620 69 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.315 69 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.315 69 G C 0.932 175.881 174.900 0.083 0.000 1.179 69 G CA 1.800 46.886 45.100 -0.024 0.000 0.971 69 G HN 2.014 nan 8.290 nan 0.000 0.544 70 T N -2.117 112.448 114.554 0.018 0.000 3.044 70 T HA 0.423 4.772 4.350 -0.002 0.000 0.260 70 T C 0.163 174.930 174.700 0.111 0.000 1.019 70 T CA 0.994 63.176 62.100 0.137 0.000 0.921 70 T CB 0.545 69.460 68.868 0.080 0.000 1.053 70 T HN 0.504 nan 8.240 nan 0.000 0.533 71 D N 0.830 121.125 120.400 -0.175 0.000 2.502 71 D HA 0.457 5.096 4.640 -0.002 0.000 0.249 71 D C -1.412 174.619 176.300 -0.448 0.000 1.092 71 D CA -0.307 53.606 54.000 -0.144 0.000 0.839 71 D CB 1.853 42.592 40.800 -0.102 0.000 1.264 71 D HN 0.287 nan 8.370 nan 0.000 0.511 72 Y N -0.045 120.308 120.300 0.088 0.000 2.581 72 Y HA 0.407 4.955 4.550 -0.002 0.000 0.345 72 Y C 0.261 176.324 175.900 0.272 0.000 1.036 72 Y CA -0.859 57.333 58.100 0.152 0.000 1.042 72 Y CB 2.262 40.806 38.460 0.140 0.000 1.289 72 Y HN 0.270 nan 8.280 nan 0.000 0.471 73 S N 1.418 117.373 115.700 0.426 0.000 2.541 73 S HA 0.715 5.185 4.470 -0.002 0.000 0.271 73 S C -2.173 172.408 174.600 -0.031 0.000 1.133 73 S CA -0.730 57.612 58.200 0.237 0.000 0.876 73 S CB 1.815 65.052 63.200 0.062 0.000 1.105 73 S HN 0.666 nan 8.310 nan 0.000 0.470 74 L N 2.237 123.142 121.223 -0.529 0.000 2.313 74 L HA 0.783 5.123 4.340 -0.002 0.000 0.283 74 L C -0.674 175.902 176.870 -0.489 0.000 1.013 74 L CA 0.275 54.587 54.840 -0.881 0.000 0.816 74 L CB 1.950 42.900 42.059 -1.849 0.000 1.236 74 L HN 0.902 nan 8.230 nan 0.000 0.419 75 T N 6.537 120.893 114.554 -0.329 0.000 2.792 75 T HA 0.623 4.972 4.350 -0.002 0.000 0.280 75 T C -0.378 174.163 174.700 -0.265 0.000 0.990 75 T CA -0.109 61.840 62.100 -0.250 0.000 0.960 75 T CB 0.708 69.475 68.868 -0.169 0.000 0.939 75 T HN 0.425 nan 8.240 nan 0.000 0.439 76 I N 3.343 123.725 120.570 -0.312 0.000 2.389 76 I HA 0.426 4.595 4.170 -0.002 0.000 0.288 76 I C 0.570 176.491 176.117 -0.327 0.000 0.999 76 I CA -0.701 60.347 61.300 -0.421 0.000 1.129 76 I CB 1.700 39.407 38.000 -0.488 0.000 1.288 76 I HN 0.623 nan 8.210 nan 0.000 0.444 77 S N 3.468 118.974 115.700 -0.323 0.000 2.747 77 S HA 0.429 4.898 4.470 -0.002 0.000 0.300 77 S C 0.331 174.802 174.600 -0.216 0.000 1.121 77 S CA -0.700 57.368 58.200 -0.221 0.000 0.995 77 S CB 1.339 64.437 63.200 -0.170 0.000 1.113 77 S HN 0.761 nan 8.310 nan 0.000 0.547 78 N N -0.114 118.498 118.700 -0.147 0.000 2.707 78 N HA -0.160 4.579 4.740 -0.002 0.000 0.253 78 N C -0.559 174.878 175.510 -0.121 0.000 0.998 78 N CA 0.412 53.393 53.050 -0.116 0.000 0.751 78 N CB -1.763 36.662 38.487 -0.104 0.000 0.920 78 N HN 0.668 nan 8.380 nan 0.000 0.539 79 L N -0.268 120.881 121.223 -0.122 0.000 2.573 79 L HA -0.054 4.285 4.340 -0.002 0.000 0.290 79 L C 1.050 177.887 176.870 -0.055 0.000 1.247 79 L CA 1.111 55.891 54.840 -0.100 0.000 0.876 79 L CB 0.132 42.144 42.059 -0.078 0.000 1.123 79 L HN 0.419 nan 8.230 nan 0.000 0.505 80 E N 0.750 120.933 120.200 -0.028 0.000 2.392 80 E HA 0.142 4.492 4.350 -0.002 0.000 0.269 80 E C -0.163 176.453 176.600 0.027 0.000 0.924 80 E CA -0.794 55.606 56.400 -0.000 0.000 0.784 80 E CB 1.765 31.469 29.700 0.007 0.000 1.292 80 E HN 0.389 nan 8.360 nan 0.000 0.447 81 Q N 0.727 120.545 119.800 0.029 0.000 2.181 81 Q HA -0.191 4.149 4.340 -0.002 0.000 0.205 81 Q C 0.991 177.026 176.000 0.059 0.000 0.980 81 Q CA 1.772 57.598 55.803 0.038 0.000 0.862 81 Q CB 0.122 28.878 28.738 0.030 0.000 0.905 81 Q HN 0.488 nan 8.270 nan 0.000 0.429 82 E N -0.288 119.952 120.200 0.067 0.000 2.338 82 E HA -0.137 4.212 4.350 -0.002 0.000 0.197 82 E C 0.615 177.300 176.600 0.141 0.000 1.007 82 E CA 0.787 57.242 56.400 0.091 0.000 0.849 82 E CB 0.106 29.861 29.700 0.091 0.000 0.774 82 E HN 0.460 nan 8.360 nan 0.000 0.506 83 D N 0.429 120.922 120.400 0.156 0.000 2.355 83 D HA 0.019 4.658 4.640 -0.002 0.000 0.218 83 D C 0.533 176.996 176.300 0.272 0.000 1.004 83 D CA 0.266 54.423 54.000 0.261 0.000 0.880 83 D CB 0.217 41.130 40.800 0.188 0.000 0.911 83 D HN 0.194 nan 8.370 nan 0.000 0.528 84 I N 1.492 122.159 120.570 0.162 0.000 2.662 84 I HA 0.172 4.341 4.170 -0.002 0.000 0.285 84 I C 0.668 176.848 176.117 0.105 0.000 1.161 84 I CA 0.218 61.600 61.300 0.135 0.000 1.415 84 I CB 0.278 38.326 38.000 0.080 0.000 1.385 84 I HN -0.062 nan 8.210 nan 0.000 0.552 85 A N 4.514 127.390 122.820 0.094 0.000 2.361 85 A HA 0.609 4.928 4.320 -0.002 0.000 0.297 85 A C -0.813 176.688 177.584 -0.137 0.000 1.036 85 A CA -0.668 51.323 52.037 -0.077 0.000 0.589 85 A CB 0.885 19.739 19.000 -0.244 0.000 1.418 85 A HN 0.419 nan 8.150 nan 0.000 0.539 86 T N 1.060 115.464 114.554 -0.251 0.000 2.779 86 T HA 0.624 4.973 4.350 -0.002 0.000 0.280 86 T C -1.428 173.007 174.700 -0.441 0.000 0.987 86 T CA 0.258 62.210 62.100 -0.247 0.000 0.966 86 T CB 0.315 69.069 68.868 -0.189 0.000 0.933 86 T HN 0.355 nan 8.240 nan 0.000 0.442 87 Y N 2.168 122.392 120.300 -0.126 0.000 2.331 87 Y HA 0.597 5.146 4.550 -0.002 0.000 0.338 87 Y C -0.346 175.554 175.900 -0.000 0.000 0.992 87 Y CA -1.091 57.052 58.100 0.072 0.000 1.121 87 Y CB 0.912 39.456 38.460 0.138 0.000 1.184 87 Y HN 0.546 nan 8.280 nan 0.000 0.469 88 F N 2.334 122.582 119.950 0.496 0.000 2.520 88 F HA 0.586 5.111 4.527 -0.002 0.000 0.322 88 F C 0.009 176.011 175.800 0.337 0.000 1.103 88 F CA -1.172 57.069 58.000 0.401 0.000 0.926 88 F CB 1.227 40.416 39.000 0.315 0.000 1.154 88 F HN 0.545 nan 8.300 nan 0.000 0.453 89 c N 1.870 120.572 118.600 0.170 0.000 2.399 89 c HA 0.858 5.427 4.570 -0.002 0.000 0.348 89 c C -0.702 173.335 174.090 -0.088 0.000 1.183 89 c CA -0.545 55.515 56.329 -0.448 0.000 2.023 89 c CB 1.547 43.399 42.510 -1.097 0.000 2.361 89 c HN 0.884 nan 8.230 nan 0.000 0.521 90 Q N 1.501 121.138 119.800 -0.272 0.000 2.309 90 Q HA 0.421 4.760 4.340 -0.002 0.000 0.273 90 Q C -1.608 174.163 176.000 -0.381 0.000 1.040 90 Q CA -0.038 55.542 55.803 -0.373 0.000 0.834 90 Q CB 2.279 30.690 28.738 -0.545 0.000 1.345 90 Q HN 0.986 nan 8.270 nan 0.000 0.414 91 Q N 0.934 120.543 119.800 -0.319 0.000 2.243 91 Q HA 0.663 5.002 4.340 -0.002 0.000 0.252 91 Q C 0.059 175.934 176.000 -0.209 0.000 0.909 91 Q CA -0.196 55.471 55.803 -0.226 0.000 0.922 91 Q CB 1.494 30.165 28.738 -0.111 0.000 1.215 91 Q HN 0.683 nan 8.270 nan 0.000 0.427 92 G N 1.983 110.636 108.800 -0.246 0.000 4.144 92 G HA2 0.037 3.996 3.960 -0.002 0.000 0.297 92 G HA3 0.037 3.996 3.960 -0.002 0.000 0.297 92 G C 0.168 174.887 174.900 -0.301 0.000 1.090 92 G CA -0.220 44.520 45.100 -0.599 0.000 0.870 92 G HN 0.674 nan 8.290 nan 0.000 0.532 93 N N 0.771 119.508 118.700 0.063 0.000 2.258 93 N HA 0.024 4.763 4.740 -0.002 0.000 0.183 93 N C 0.995 176.633 175.510 0.213 0.000 1.029 93 N CA 1.509 54.610 53.050 0.085 0.000 0.857 93 N CB 0.492 39.073 38.487 0.157 0.000 1.008 93 N HN 0.241 nan 8.380 nan 0.000 0.433 94 T N -1.694 113.036 114.554 0.294 0.000 2.933 94 T HA 0.449 4.798 4.350 -0.002 0.000 0.305 94 T C -0.395 174.267 174.700 -0.063 0.000 1.092 94 T CA -0.882 61.287 62.100 0.116 0.000 1.008 94 T CB 0.994 69.884 68.868 0.036 0.000 1.102 94 T HN -0.002 nan 8.240 nan 0.000 0.469 95 L N 3.643 124.619 121.223 -0.413 0.000 2.461 95 L HA 0.393 4.732 4.340 -0.002 0.000 0.272 95 L C -1.552 175.146 176.870 -0.286 0.000 1.197 95 L CA -1.737 52.729 54.840 -0.623 0.000 0.836 95 L CB 0.399 42.056 42.059 -0.671 0.000 1.105 95 L HN 0.566 nan 8.230 nan 0.000 0.477 96 P HA 0.023 nan 4.420 nan 0.000 0.279 96 P C -1.034 176.170 177.300 -0.160 0.000 1.239 96 P CA -0.558 62.356 63.100 -0.309 0.000 0.789 96 P CB 0.453 32.058 31.700 -0.157 0.000 0.933 97 W N 1.640 122.890 121.300 -0.082 0.000 2.231 97 W HA 0.229 4.890 4.660 0.002 0.000 0.341 97 W C 0.883 177.313 176.519 -0.148 0.000 1.298 97 W CA -0.284 56.970 57.345 -0.152 0.000 1.266 97 W CB 0.298 29.641 29.460 -0.196 0.000 1.172 97 W HN 0.338 nan 8.180 nan 0.000 0.568 98 T N -0.236 114.340 114.554 0.037 0.000 2.909 98 T HA 0.687 5.036 4.350 -0.002 0.000 0.299 98 T C -1.072 173.542 174.700 -0.143 0.000 1.073 98 T CA -1.012 61.101 62.100 0.021 0.000 0.999 98 T CB 1.457 70.360 68.868 0.058 0.000 1.098 98 T HN 0.193 nan 8.240 nan 0.000 0.477 99 F N 0.603 120.572 119.950 0.031 0.000 2.556 99 F HA 0.792 5.318 4.527 -0.002 0.000 0.327 99 F C 0.787 176.627 175.800 0.067 0.000 1.059 99 F CA -1.008 57.009 58.000 0.029 0.000 0.953 99 F CB 1.774 40.763 39.000 -0.018 0.000 1.227 99 F HN 0.981 nan 8.300 nan 0.000 0.478 100 A N 0.529 123.544 122.820 0.325 0.000 2.239 100 A HA 0.567 4.886 4.320 -0.002 0.000 0.303 100 A C 1.299 179.091 177.584 0.347 0.000 1.114 100 A CA 0.030 52.217 52.037 0.251 0.000 0.871 100 A CB -0.172 18.936 19.000 0.180 0.000 1.201 100 A HN 0.976 nan 8.150 nan 0.000 0.506 101 G N -1.369 107.584 108.800 0.256 0.000 2.650 101 G HA2 0.474 4.433 3.960 -0.002 0.000 0.214 101 G HA3 0.474 4.433 3.960 -0.002 0.000 0.214 101 G C 0.943 175.982 174.900 0.232 0.000 1.136 101 G CA 0.960 46.219 45.100 0.265 0.000 0.789 101 G HN 2.248 nan 8.290 nan 0.000 0.536 102 G N -1.910 106.918 108.800 0.046 0.000 2.663 102 G HA2 0.172 4.131 3.960 -0.002 0.000 0.686 102 G HA3 0.172 4.131 3.960 -0.002 0.000 0.686 102 G C -0.629 174.141 174.900 -0.216 0.000 1.246 102 G CA -0.357 44.421 45.100 -0.537 0.000 0.795 102 G HN 0.652 nan 8.290 nan 0.000 0.627 103 T N 1.226 115.667 114.554 -0.188 0.000 2.949 103 T HA 0.517 4.866 4.350 -0.002 0.000 0.300 103 T C -0.011 174.695 174.700 0.011 0.000 0.988 103 T CA -0.577 61.514 62.100 -0.016 0.000 0.993 103 T CB 1.604 70.522 68.868 0.083 0.000 0.984 103 T HN 0.738 nan 8.240 nan 0.000 0.442 104 K N 3.087 123.489 120.400 0.004 0.000 2.297 104 K HA 0.548 4.867 4.320 -0.002 0.000 0.286 104 K C -0.895 175.755 176.600 0.082 0.000 1.053 104 K CA -0.746 55.560 56.287 0.033 0.000 0.940 104 K CB 0.343 32.851 32.500 0.014 0.000 1.019 104 K HN 0.420 nan 8.250 nan 0.000 0.475 105 L N 3.609 124.918 121.223 0.142 0.000 2.322 105 L HA 0.476 4.815 4.340 -0.002 0.000 0.281 105 L C -1.155 175.776 176.870 0.101 0.000 1.014 105 L CA 0.152 55.073 54.840 0.135 0.000 0.815 105 L CB 1.441 43.633 42.059 0.221 0.000 1.247 105 L HN 0.776 nan 8.230 nan 0.000 0.421 106 E N 5.506 125.742 120.200 0.060 0.000 2.238 106 E HA 0.630 4.979 4.350 -0.002 0.000 0.267 106 E C -1.024 175.596 176.600 0.033 0.000 0.887 106 E CA -0.600 55.828 56.400 0.046 0.000 0.769 106 E CB 2.581 32.301 29.700 0.033 0.000 1.187 106 E HN 0.547 nan 8.360 nan 0.000 0.416 107 I N 0.000 120.589 120.570 0.031 0.000 2.984 107 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 107 I CA 0.000 61.311 61.300 0.019 0.000 1.566 107 I CB 0.000 38.012 38.000 0.020 0.000 1.214 107 I HN 0.000 nan 8.210 nan 0.000 0.494