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 2aq3_1_E DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE AGSTEKGDIP DGXYKASRPS QEQFSLILES ATPSQTSVYF cASGGGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.638 177.584 0.091 0.000 1.274 2 A CA 0.000 52.090 52.037 0.088 0.000 0.836 2 A CB 0.000 19.052 19.000 0.086 0.000 0.831 3 A N -0.543 122.350 122.820 0.121 0.000 2.431 3 A HA 0.616 4.960 4.320 0.040 0.000 0.239 3 A C 0.130 177.744 177.584 0.050 0.000 1.230 3 A CA 0.889 52.980 52.037 0.090 0.000 0.928 3 A CB 0.581 19.661 19.000 0.133 0.000 1.006 3 A HN 0.988 nan 8.150 nan 0.000 0.520 4 V N 1.900 121.862 119.914 0.080 0.000 2.811 4 V HA 0.117 4.261 4.120 0.040 0.000 0.266 4 V C -0.307 175.832 176.094 0.075 0.000 0.872 4 V CA -0.513 61.823 62.300 0.061 0.000 0.992 4 V CB 0.605 32.475 31.823 0.079 0.000 1.016 4 V HN 0.357 nan 8.190 nan 0.000 0.496 5 T N 3.197 117.789 114.554 0.063 0.000 2.849 5 T HA 0.058 4.432 4.350 0.040 0.000 0.289 5 T C 0.166 174.914 174.700 0.080 0.000 1.010 5 T CA 0.518 62.660 62.100 0.071 0.000 1.161 5 T CB 0.181 69.081 68.868 0.054 0.000 0.989 5 T HN 0.634 nan 8.240 nan 0.000 0.523 6 Q N 2.015 121.878 119.800 0.104 0.000 2.303 6 Q HA 0.489 4.853 4.340 0.040 0.000 0.257 6 Q C -0.000 176.072 176.000 0.120 0.000 0.941 6 Q CA -0.571 55.318 55.803 0.143 0.000 0.931 6 Q CB 1.520 30.377 28.738 0.197 0.000 1.215 6 Q HN 0.635 nan 8.270 nan 0.000 0.437 7 S N 3.317 119.087 115.700 0.117 0.000 2.608 7 S HA 0.575 5.069 4.470 0.040 0.000 0.291 7 S C -2.228 172.416 174.600 0.074 0.000 1.146 7 S CA -1.661 56.586 58.200 0.077 0.000 1.043 7 S CB 0.837 64.071 63.200 0.056 0.000 1.037 7 S HN 0.363 nan 8.310 nan 0.000 0.520 8 P HA 0.155 nan 4.420 nan 0.000 0.272 8 P C 0.089 177.415 177.300 0.043 0.000 1.248 8 P CA -0.061 63.055 63.100 0.027 0.000 0.799 8 P CB 0.481 32.184 31.700 0.005 0.000 0.997 9 R N 0.418 120.940 120.500 0.038 0.000 2.146 9 R HA 0.151 4.516 4.340 0.040 0.000 0.206 9 R C 1.007 177.326 176.300 0.031 0.000 1.049 9 R CA 0.864 56.989 56.100 0.042 0.000 1.029 9 R CB -0.293 30.033 30.300 0.043 0.000 0.949 9 R HN 0.396 nan 8.270 nan 0.000 0.471 10 N N 0.002 118.717 118.700 0.024 0.000 2.776 10 N HA 0.312 5.077 4.740 0.040 0.000 0.319 10 N C -1.452 174.067 175.510 0.015 0.000 1.316 10 N CA -0.397 52.665 53.050 0.021 0.000 0.890 10 N CB 1.347 39.845 38.487 0.019 0.000 1.165 10 N HN -0.018 nan 8.380 nan 0.000 0.596 11 K N 0.393 120.802 120.400 0.014 0.000 2.820 11 K HA 0.090 4.434 4.320 0.040 0.000 0.346 11 K C -2.287 174.318 176.600 0.008 0.000 1.337 11 K CA -0.172 56.117 56.287 0.003 0.000 1.114 11 K CB -0.684 31.809 32.500 -0.012 0.000 1.366 11 K HN 0.122 nan 8.250 nan 0.000 0.441 12 V N 3.040 122.957 119.914 0.005 0.000 2.532 12 V HA 0.982 5.126 4.120 0.040 0.000 0.295 12 V C 0.445 176.537 176.094 -0.004 0.000 1.041 12 V CA -0.015 62.289 62.300 0.007 0.000 0.926 12 V CB 1.182 33.010 31.823 0.007 0.000 0.992 12 V HN 0.933 nan 8.190 nan 0.000 0.457 13 A N 3.410 126.227 122.820 -0.005 0.000 2.504 13 A HA 0.951 5.295 4.320 0.040 0.000 0.285 13 A C -1.233 176.343 177.584 -0.013 0.000 1.261 13 A CA -0.675 51.352 52.037 -0.016 0.000 0.741 13 A CB 1.961 20.943 19.000 -0.030 0.000 1.327 13 A HN 0.619 nan 8.150 nan 0.000 0.441 14 V N 0.735 120.637 119.914 -0.019 0.000 2.487 14 V HA 0.345 4.489 4.120 0.040 0.000 0.298 14 V C 0.174 176.256 176.094 -0.020 0.000 1.028 14 V CA -0.410 61.880 62.300 -0.017 0.000 0.860 14 V CB 1.621 33.433 31.823 -0.018 0.000 0.991 14 V HN 0.910 nan 8.190 nan 0.000 0.427 15 T N 4.790 119.334 114.554 -0.016 0.000 2.561 15 T HA 0.253 4.627 4.350 0.040 0.000 0.245 15 T C 1.083 175.768 174.700 -0.025 0.000 1.071 15 T CA 1.708 63.797 62.100 -0.020 0.000 1.368 15 T CB -0.633 68.225 68.868 -0.016 0.000 1.061 15 T HN 1.412 nan 8.240 nan 0.000 0.511 16 G N 3.110 111.890 108.800 -0.033 0.000 2.205 16 G HA2 -0.138 3.847 3.960 0.040 0.000 0.180 16 G HA3 -0.138 3.847 3.960 0.040 0.000 0.180 16 G C 0.017 174.893 174.900 -0.040 0.000 1.004 16 G CA -0.086 44.992 45.100 -0.037 0.000 0.670 16 G HN 0.792 nan 8.290 nan 0.000 0.496 17 E N 0.348 120.523 120.200 -0.041 0.000 2.421 17 E HA 0.512 4.886 4.350 0.040 0.000 0.253 17 E C 0.128 176.694 176.600 -0.058 0.000 1.277 17 E CA -0.468 55.905 56.400 -0.044 0.000 0.968 17 E CB 0.728 30.404 29.700 -0.039 0.000 1.040 17 E HN 0.243 nan 8.360 nan 0.000 0.512 18 K N 1.091 121.454 120.400 -0.060 0.000 2.263 18 K HA 0.279 4.623 4.320 0.040 0.000 0.272 18 K C -1.391 175.159 176.600 -0.083 0.000 1.033 18 K CA -0.707 55.535 56.287 -0.075 0.000 0.884 18 K CB 1.188 33.647 32.500 -0.068 0.000 1.107 18 K HN 0.431 nan 8.250 nan 0.000 0.460 19 V N 3.116 122.967 119.914 -0.105 0.000 2.539 19 V HA 0.370 4.514 4.120 0.040 0.000 0.292 19 V C -0.248 175.748 176.094 -0.163 0.000 1.045 19 V CA -0.686 61.538 62.300 -0.126 0.000 0.945 19 V CB 1.644 33.382 31.823 -0.141 0.000 0.993 19 V HN 0.828 nan 8.190 nan 0.000 0.464 20 T N 5.753 120.212 114.554 -0.158 0.000 2.930 20 T HA 0.522 4.896 4.350 0.040 0.000 0.313 20 T C -0.457 174.130 174.700 -0.188 0.000 1.019 20 T CA -0.333 61.660 62.100 -0.178 0.000 1.004 20 T CB 0.568 69.367 68.868 -0.115 0.000 0.987 20 T HN 0.394 nan 8.240 nan 0.000 0.456 21 L N 2.518 123.556 121.223 -0.308 0.000 2.292 21 L HA 0.539 4.903 4.340 0.040 0.000 0.284 21 L C 0.481 177.307 176.870 -0.074 0.000 1.065 21 L CA -0.629 54.053 54.840 -0.264 0.000 0.806 21 L CB 1.059 42.768 42.059 -0.584 0.000 1.175 21 L HN 0.519 nan 8.230 nan 0.000 0.431 22 S N 1.576 117.343 115.700 0.112 0.000 2.525 22 S HA 0.374 4.868 4.470 0.040 0.000 0.290 22 S C -0.592 174.208 174.600 0.332 0.000 1.152 22 S CA -0.567 57.754 58.200 0.201 0.000 1.072 22 S CB 1.652 64.917 63.200 0.109 0.000 1.027 22 S HN 0.730 nan 8.310 nan 0.000 0.500 23 c N 5.279 124.052 118.600 0.288 0.000 2.356 23 c HA 0.524 5.119 4.570 0.040 0.000 0.324 23 c C -1.020 173.113 174.090 0.072 0.000 1.167 23 c CA -0.595 55.790 56.329 0.093 0.000 1.420 23 c CB -0.282 42.065 42.510 -0.271 0.000 2.036 23 c HN 0.779 nan 8.230 nan 0.000 0.435 24 Q N 4.115 123.949 119.800 0.056 0.000 2.274 24 Q HA 0.540 4.905 4.340 0.040 0.000 0.260 24 Q C -0.724 175.283 176.000 0.011 0.000 0.974 24 Q CA -0.085 55.742 55.803 0.039 0.000 0.876 24 Q CB 2.135 30.895 28.738 0.038 0.000 1.297 24 Q HN 0.929 nan 8.270 nan 0.000 0.446 25 Q N -1.431 118.361 119.800 -0.014 0.000 2.421 25 Q HA 0.557 4.921 4.340 0.040 0.000 0.280 25 Q C -0.043 175.904 176.000 -0.089 0.000 1.085 25 Q CA -0.691 55.079 55.803 -0.055 0.000 0.807 25 Q CB 1.366 30.054 28.738 -0.083 0.000 1.405 25 Q HN 0.554 nan 8.270 nan 0.000 0.419 26 T N -1.557 112.925 114.554 -0.120 0.000 3.035 26 T HA 0.027 4.402 4.350 0.040 0.000 0.259 26 T C 0.475 175.060 174.700 -0.193 0.000 1.078 26 T CA 1.025 63.050 62.100 -0.125 0.000 1.132 26 T CB -0.401 68.414 68.868 -0.088 0.000 0.900 26 T HN 0.701 nan 8.240 nan 0.000 0.480 27 N N 2.037 120.525 118.700 -0.354 0.000 2.270 27 N HA 0.155 4.919 4.740 0.040 0.000 0.198 27 N C 0.387 175.648 175.510 -0.414 0.000 1.117 27 N CA 0.167 52.936 53.050 -0.467 0.000 0.845 27 N CB -0.371 37.563 38.487 -0.921 0.000 0.980 27 N HN 0.567 nan 8.380 nan 0.000 0.486 28 N N 0.730 119.268 118.700 -0.269 0.000 2.727 28 N HA -0.270 4.494 4.740 0.040 0.000 0.249 28 N C -1.429 174.069 175.510 -0.020 0.000 1.048 28 N CA 0.472 53.450 53.050 -0.120 0.000 0.714 28 N CB -2.001 36.445 38.487 -0.069 0.000 0.959 28 N HN 0.559 nan 8.380 nan 0.000 0.544 29 H N -0.426 118.593 119.070 -0.086 0.000 2.582 29 H HA 0.169 4.749 4.556 0.040 0.000 0.345 29 H C 0.977 176.267 175.328 -0.064 0.000 1.104 29 H CA -0.966 55.039 56.048 -0.072 0.000 1.390 29 H CB 0.811 30.523 29.762 -0.084 0.000 1.461 29 H HN 0.246 nan 8.280 nan 0.000 0.551 30 N N 1.464 120.218 118.700 0.090 0.000 2.309 30 N HA -0.106 4.658 4.740 0.040 0.000 0.182 30 N C -0.302 175.192 175.510 -0.028 0.000 1.018 30 N CA 0.945 54.009 53.050 0.024 0.000 0.876 30 N CB 0.033 38.540 38.487 0.033 0.000 0.972 30 N HN 0.567 nan 8.380 nan 0.000 0.434 31 N N -0.545 118.141 118.700 -0.023 0.000 2.370 31 N HA 0.510 5.275 4.740 0.040 0.000 0.303 31 N C -0.732 174.634 175.510 -0.240 0.000 1.103 31 N CA -0.333 52.620 53.050 -0.162 0.000 0.848 31 N CB 1.853 40.328 38.487 -0.020 0.000 1.235 31 N HN -0.155 nan 8.380 nan 0.000 0.496 32 M N 1.589 120.777 119.600 -0.687 0.000 2.562 32 M HA 0.360 4.864 4.480 0.040 0.000 0.281 32 M C -1.888 173.843 176.300 -0.950 0.000 1.195 32 M CA -0.516 54.459 55.300 -0.542 0.000 0.888 32 M CB 2.033 34.309 32.600 -0.540 0.000 1.731 32 M HN 0.532 nan 8.290 nan 0.000 0.493 33 Y N -1.030 119.233 120.300 -0.061 0.000 2.609 33 Y HA 0.496 5.067 4.550 0.036 0.000 0.336 33 Y C -1.597 174.294 175.900 -0.016 0.000 1.129 33 Y CA -0.906 57.180 58.100 -0.023 0.000 1.040 33 Y CB 1.563 39.788 38.460 -0.392 0.000 1.310 33 Y HN 0.697 nan 8.280 nan 0.000 0.460 34 W N 2.387 123.776 121.300 0.148 0.000 2.499 34 W HA 0.604 5.285 4.660 0.035 0.000 0.320 34 W C -1.589 174.899 176.519 -0.050 0.000 1.010 34 W CA -0.547 56.825 57.345 0.045 0.000 1.267 34 W CB 1.128 30.540 29.460 -0.080 0.000 1.316 34 W HN 0.381 nan 8.180 nan 0.000 0.431 35 Y N 2.343 122.949 120.300 0.511 0.000 2.377 35 Y HA 0.484 5.053 4.550 0.032 0.000 0.339 35 Y C 0.429 176.557 175.900 0.380 0.000 1.011 35 Y CA -1.451 56.875 58.100 0.376 0.000 1.093 35 Y CB 1.393 40.077 38.460 0.373 0.000 1.201 35 Y HN 0.290 nan 8.280 nan 0.000 0.455 36 R N 2.305 122.982 120.500 0.295 0.000 2.215 36 R HA 0.272 4.636 4.340 0.040 0.000 0.336 36 R C -0.608 175.722 176.300 0.050 0.000 0.996 36 R CA -0.839 55.249 56.100 -0.020 0.000 0.847 36 R CB 1.139 31.253 30.300 -0.309 0.000 1.127 36 R HN 0.689 nan 8.270 nan 0.000 0.465 37 Q N 4.328 124.202 119.800 0.124 0.000 2.262 37 Q HA 0.014 4.378 4.340 0.040 0.000 0.272 37 Q C -1.071 174.956 176.000 0.046 0.000 1.076 37 Q CA 0.496 56.376 55.803 0.129 0.000 0.905 37 Q CB 0.720 29.601 28.738 0.238 0.000 1.182 37 Q HN 0.690 nan 8.270 nan 0.000 0.390 38 D N 2.625 123.079 120.400 0.090 0.000 2.616 38 D HA 0.310 4.974 4.640 0.040 0.000 0.260 38 D C -0.443 175.967 176.300 0.183 0.000 1.158 38 D CA -0.331 53.752 54.000 0.139 0.000 1.085 38 D CB 1.278 42.159 40.800 0.135 0.000 1.222 38 D HN 0.668 nan 8.370 nan 0.000 0.626 39 T N -3.049 111.611 114.554 0.176 0.000 2.767 39 T HA 0.489 4.863 4.350 0.040 0.000 0.284 39 T C 0.887 175.533 174.700 -0.089 0.000 0.973 39 T CA -0.157 61.969 62.100 0.043 0.000 0.996 39 T CB 1.011 69.896 68.868 0.028 0.000 0.927 39 T HN 0.646 nan 8.240 nan 0.000 0.456 40 G N 2.505 111.246 108.800 -0.098 0.000 2.273 40 G HA2 -0.229 3.755 3.960 0.040 0.000 0.280 40 G HA3 -0.229 3.755 3.960 0.040 0.000 0.280 40 G C 0.411 175.131 174.900 -0.300 0.000 1.047 40 G CA 0.539 45.533 45.100 -0.177 0.000 0.869 40 G HN 0.909 nan 8.290 nan 0.000 0.502 41 H N -0.884 118.184 119.070 -0.003 0.000 3.643 41 H HA 0.303 4.880 4.556 0.034 0.000 0.256 41 H C 1.931 177.259 175.328 0.000 0.000 1.107 41 H CA 0.768 56.819 56.048 0.005 0.000 1.175 41 H CB 0.575 30.345 29.762 0.014 0.000 1.519 41 H HN 1.243 nan 8.280 nan 0.000 0.565 42 G N 2.324 111.174 108.800 0.082 0.000 2.719 42 G HA2 -0.307 3.677 3.960 0.040 0.000 0.454 42 G HA3 -0.307 3.677 3.960 0.040 0.000 0.454 42 G C -0.114 174.820 174.900 0.058 0.000 1.353 42 G CA -0.282 44.834 45.100 0.026 0.000 0.923 42 G HN 0.176 nan 8.290 nan 0.000 0.554 43 L N 0.907 122.130 121.223 -0.000 0.000 2.810 43 L HA 0.036 4.400 4.340 0.040 0.000 0.279 43 L C 1.691 178.648 176.870 0.145 0.000 1.144 43 L CA 1.071 55.949 54.840 0.064 0.000 0.998 43 L CB -1.003 40.953 42.059 -0.170 0.000 1.342 43 L HN 0.480 nan 8.230 nan 0.000 0.473 44 R N 2.938 123.549 120.500 0.186 0.000 2.368 44 R HA 0.453 4.817 4.340 0.040 0.000 0.302 44 R C -0.326 176.141 176.300 0.277 0.000 1.002 44 R CA -1.153 55.056 56.100 0.183 0.000 0.929 44 R CB 1.525 31.878 30.300 0.088 0.000 1.073 44 R HN 0.355 nan 8.270 nan 0.000 0.464 45 L N 3.287 124.670 121.223 0.267 0.000 2.349 45 L HA 0.221 4.585 4.340 0.040 0.000 0.275 45 L C 0.367 177.279 176.870 0.069 0.000 1.115 45 L CA 0.407 55.362 54.840 0.192 0.000 0.820 45 L CB 0.775 42.910 42.059 0.125 0.000 1.135 45 L HN 0.668 nan 8.230 nan 0.000 0.445 46 I N 2.832 123.413 120.570 0.019 0.000 2.834 46 I HA 0.163 4.357 4.170 0.040 0.000 0.239 46 I C 0.339 176.331 176.117 -0.208 0.000 1.073 46 I CA -0.026 61.202 61.300 -0.120 0.000 1.459 46 I CB -0.055 37.792 38.000 -0.254 0.000 1.288 46 I HN 0.514 nan 8.210 nan 0.000 0.455 47 H N -0.946 118.205 119.070 0.135 0.000 2.821 47 H HA 0.400 4.986 4.556 0.051 0.000 0.373 47 H C -1.371 174.107 175.328 0.249 0.000 1.165 47 H CA -0.589 55.548 56.048 0.149 0.000 1.154 47 H CB 2.260 32.105 29.762 0.138 0.000 1.765 47 H HN 0.019 nan 8.280 nan 0.000 0.549 48 Y N -0.413 119.948 120.300 0.102 0.000 2.833 48 Y HA 0.685 5.255 4.550 0.034 0.000 0.323 48 Y C -0.220 175.409 175.900 -0.452 0.000 1.220 48 Y CA -1.376 56.588 58.100 -0.227 0.000 1.174 48 Y CB 0.886 39.069 38.460 -0.460 0.000 1.404 48 Y HN 0.493 nan 8.280 nan 0.000 0.607 49 S N -1.157 114.111 115.700 -0.719 0.000 2.560 49 S HA 0.324 4.818 4.470 0.040 0.000 0.283 49 S C -1.743 172.537 174.600 -0.534 0.000 1.141 49 S CA -0.839 56.939 58.200 -0.703 0.000 0.902 49 S CB -0.159 62.569 63.200 -0.786 0.000 1.104 49 S HN 0.684 nan 8.310 nan 0.000 0.454 50 Y N 3.009 123.190 120.300 -0.198 0.000 2.493 50 Y HA 0.607 5.181 4.550 0.039 0.000 0.275 50 Y C 1.473 177.299 175.900 -0.124 0.000 1.183 50 Y CA 0.084 58.105 58.100 -0.130 0.000 1.258 50 Y CB 0.364 38.799 38.460 -0.043 0.000 1.108 50 Y HN 1.097 nan 8.280 nan 0.000 0.521 51 G N -0.243 108.534 108.800 -0.039 0.000 2.337 51 G HA2 0.388 4.372 3.960 0.040 0.000 0.298 51 G HA3 0.388 4.372 3.960 0.040 0.000 0.298 51 G C -1.323 173.544 174.900 -0.055 0.000 1.335 51 G CA -0.804 44.271 45.100 -0.042 0.000 0.875 51 G HN 0.274 nan 8.290 nan 0.000 0.579 52 A N -0.731 122.068 122.820 -0.034 0.000 2.584 52 A HA 0.541 4.885 4.320 0.040 0.000 0.239 52 A C 1.882 179.455 177.584 -0.018 0.000 1.043 52 A CA 2.506 54.530 52.037 -0.022 0.000 0.756 52 A CB -0.431 18.563 19.000 -0.011 0.000 0.963 52 A HN 2.925 nan 8.150 nan 0.000 0.511 53 G N 0.717 109.509 108.800 -0.014 0.000 2.217 53 G HA2 -0.128 3.856 3.960 0.040 0.000 0.246 53 G HA3 -0.128 3.856 3.960 0.040 0.000 0.246 53 G C 0.487 175.376 174.900 -0.017 0.000 0.990 53 G CA 0.765 45.858 45.100 -0.011 0.000 0.627 53 G HN 2.023 nan 8.290 nan 0.000 0.522 54 S N -0.047 115.631 115.700 -0.037 0.000 2.513 54 S HA 0.822 5.316 4.470 0.040 0.000 0.299 54 S C -0.329 174.196 174.600 -0.125 0.000 1.087 54 S CA 1.019 59.189 58.200 -0.049 0.000 1.012 54 S CB 2.038 65.246 63.200 0.013 0.000 1.044 54 S HN 1.743 nan 8.310 nan 0.000 0.485 55 T N 1.806 116.274 114.554 -0.143 0.000 3.193 55 T HA 0.583 4.957 4.350 0.040 0.000 0.332 55 T C -1.861 172.692 174.700 -0.245 0.000 1.208 55 T CA -0.775 61.215 62.100 -0.183 0.000 1.080 55 T CB 1.599 70.440 68.868 -0.044 0.000 1.180 55 T HN 0.556 nan 8.240 nan 0.000 0.469 56 E N 2.116 122.028 120.200 -0.480 0.000 2.343 56 E HA 0.427 4.801 4.350 0.040 0.000 0.270 56 E C -0.678 175.761 176.600 -0.268 0.000 0.895 56 E CA -1.079 55.023 56.400 -0.496 0.000 0.767 56 E CB 2.443 31.633 29.700 -0.850 0.000 1.248 56 E HN 0.650 nan 8.360 nan 0.000 0.440 57 K N 0.432 120.800 120.400 -0.053 0.000 2.469 57 K HA 0.207 4.552 4.320 0.040 0.000 0.274 57 K C 0.623 177.246 176.600 0.040 0.000 0.983 57 K CA 0.360 56.639 56.287 -0.014 0.000 0.974 57 K CB 0.465 32.979 32.500 0.023 0.000 0.913 57 K HN 0.625 nan 8.250 nan 0.000 0.493 58 G N 0.652 109.440 108.800 -0.020 0.000 3.134 58 G HA2 0.028 4.012 3.960 0.040 0.000 0.158 58 G HA3 0.028 4.012 3.960 0.040 0.000 0.158 58 G C -0.076 174.867 174.900 0.071 0.000 1.334 58 G CA -0.225 44.953 45.100 0.130 0.000 1.001 58 G HN 0.634 nan 8.290 nan 0.000 0.600 59 D N -0.065 120.374 120.400 0.065 0.000 2.338 59 D HA 0.014 4.678 4.640 0.040 0.000 0.208 59 D C 1.442 177.767 176.300 0.041 0.000 0.997 59 D CA 0.525 54.561 54.000 0.061 0.000 0.880 59 D CB 0.711 41.555 40.800 0.074 0.000 0.980 59 D HN 0.336 nan 8.370 nan 0.000 0.509 60 I N -0.631 119.956 120.570 0.028 0.000 3.137 60 I HA 0.278 4.472 4.170 0.040 0.000 0.343 60 I C -2.266 173.892 176.117 0.070 0.000 1.394 60 I CA -1.456 59.875 61.300 0.052 0.000 0.952 60 I CB 0.952 38.989 38.000 0.062 0.000 1.921 60 I HN -0.292 nan 8.210 nan 0.000 0.530 61 P HA 0.176 nan 4.420 nan 0.000 0.261 61 P C -0.129 177.265 177.300 0.158 0.000 1.268 61 P CA 0.114 63.165 63.100 -0.081 0.000 0.833 61 P CB 0.331 31.874 31.700 -0.262 0.000 1.231 62 D N 0.973 121.459 120.400 0.143 0.000 2.414 62 D HA 0.417 5.082 4.640 0.040 0.000 0.242 62 D C 1.330 177.651 176.300 0.036 0.000 1.129 62 D CA 1.377 55.432 54.000 0.091 0.000 0.885 62 D CB 0.287 41.112 40.800 0.042 0.000 1.198 62 D HN 0.256 nan 8.370 nan 0.000 0.437 66 K N 1.476 121.888 120.400 0.020 0.000 2.209 66 K HA 0.937 5.281 4.320 0.040 0.000 0.238 66 K C -0.350 176.059 176.600 -0.317 0.000 1.028 66 K CA -0.616 55.583 56.287 -0.146 0.000 0.935 66 K CB 1.377 33.814 32.500 -0.105 0.000 1.162 66 K HN 0.731 nan 8.250 nan 0.000 0.485 67 A N -0.036 122.570 122.820 -0.357 0.000 2.529 67 A HA 0.671 5.015 4.320 0.040 0.000 0.296 67 A C -1.498 176.039 177.584 -0.078 0.000 1.205 67 A CA -0.505 51.396 52.037 -0.226 0.000 0.671 67 A CB 1.810 20.715 19.000 -0.158 0.000 1.301 67 A HN 0.507 nan 8.150 nan 0.000 0.450 68 S N -0.820 114.914 115.700 0.057 0.000 2.596 68 S HA 0.475 4.969 4.470 0.040 0.000 0.305 68 S C -1.444 173.305 174.600 0.248 0.000 1.086 68 S CA -0.487 57.779 58.200 0.110 0.000 0.909 68 S CB 1.184 64.399 63.200 0.024 0.000 1.106 68 S HN 1.257 nan 8.310 nan 0.000 0.450 69 R N 5.430 126.061 120.500 0.218 0.000 2.937 69 R HA 0.479 4.844 4.340 0.040 0.000 0.264 69 R C -1.611 174.732 176.300 0.072 0.000 1.334 69 R CA -2.058 54.144 56.100 0.170 0.000 1.516 69 R CB 0.587 30.884 30.300 -0.005 0.000 1.187 69 R HN 0.552 nan 8.270 nan 0.000 0.609 70 P HA -0.041 nan 4.420 nan 0.000 0.217 70 P C -0.187 177.129 177.300 0.026 0.000 1.154 70 P CA 0.637 63.759 63.100 0.037 0.000 0.841 70 P CB 0.349 32.069 31.700 0.035 0.000 0.790 71 S N -1.495 114.225 115.700 0.033 0.000 2.758 71 S HA 0.260 4.754 4.470 0.040 0.000 0.292 71 S C 1.385 175.988 174.600 0.006 0.000 1.131 71 S CA -0.478 57.732 58.200 0.017 0.000 0.997 71 S CB 1.435 64.646 63.200 0.018 0.000 1.111 71 S HN -0.125 nan 8.310 nan 0.000 0.552 72 Q N 0.925 120.721 119.800 -0.006 0.000 1.985 72 Q HA -0.201 4.163 4.340 0.040 0.000 0.207 72 Q C 1.591 177.577 176.000 -0.022 0.000 0.996 72 Q CA 2.572 58.363 55.803 -0.020 0.000 0.851 72 Q CB -0.814 27.911 28.738 -0.021 0.000 0.921 72 Q HN 0.874 nan 8.270 nan 0.000 0.418 73 E N 0.096 120.287 120.200 -0.015 0.000 2.396 73 E HA -0.155 4.219 4.350 0.040 0.000 0.200 73 E C 0.008 176.624 176.600 0.026 0.000 1.023 73 E CA 0.961 57.354 56.400 -0.012 0.000 0.857 73 E CB -0.089 29.604 29.700 -0.012 0.000 0.775 73 E HN 0.423 nan 8.360 nan 0.000 0.525 74 Q N 0.038 119.873 119.800 0.057 0.000 2.285 74 Q HA 0.415 4.780 4.340 0.040 0.000 0.269 74 Q C -1.722 174.414 176.000 0.225 0.000 1.030 74 Q CA -0.815 55.057 55.803 0.114 0.000 0.788 74 Q CB 0.916 29.705 28.738 0.084 0.000 1.266 74 Q HN 0.027 nan 8.270 nan 0.000 0.438 75 F N 2.724 122.703 119.950 0.048 0.000 2.539 75 F HA 0.655 5.204 4.527 0.036 0.000 0.328 75 F C -1.466 174.541 175.800 0.344 0.000 1.148 75 F CA -0.661 57.400 58.000 0.101 0.000 0.940 75 F CB 1.987 40.980 39.000 -0.012 0.000 1.194 75 F HN 0.610 nan 8.300 nan 0.000 0.438 76 S N 6.268 121.980 115.700 0.020 0.000 2.509 76 S HA 0.720 5.214 4.470 0.040 0.000 0.297 76 S C -1.160 173.230 174.600 -0.351 0.000 1.118 76 S CA -0.616 57.562 58.200 -0.036 0.000 1.074 76 S CB 1.953 65.133 63.200 -0.033 0.000 1.038 76 S HN 0.647 nan 8.310 nan 0.000 0.498 77 L N 3.072 123.870 121.223 -0.709 0.000 2.331 77 L HA 0.726 5.091 4.340 0.040 0.000 0.275 77 L C -1.412 175.142 176.870 -0.526 0.000 1.022 77 L CA -0.415 53.922 54.840 -0.838 0.000 0.812 77 L CB 0.971 42.081 42.059 -1.581 0.000 1.257 77 L HN 0.672 nan 8.230 nan 0.000 0.435 78 I N 4.774 125.164 120.570 -0.301 0.000 2.571 78 I HA 0.268 4.463 4.170 0.040 0.000 0.289 78 I C -1.330 174.720 176.117 -0.113 0.000 1.115 78 I CA -0.569 60.612 61.300 -0.197 0.000 1.045 78 I CB 1.890 39.799 38.000 -0.151 0.000 1.238 78 I HN 0.295 nan 8.210 nan 0.000 0.424 79 L N 6.571 127.713 121.223 -0.135 0.000 2.282 79 L HA 0.235 4.599 4.340 0.040 0.000 0.287 79 L C 1.670 178.453 176.870 -0.144 0.000 1.075 79 L CA 0.064 54.810 54.840 -0.156 0.000 0.839 79 L CB 0.058 42.019 42.059 -0.165 0.000 1.219 79 L HN 0.625 nan 8.230 nan 0.000 0.434 80 E N 0.725 120.841 120.200 -0.140 0.000 2.136 80 E HA -0.240 4.135 4.350 0.040 0.000 0.202 80 E C 0.578 177.122 176.600 -0.094 0.000 1.019 80 E CA 1.453 57.792 56.400 -0.102 0.000 0.819 80 E CB 0.001 29.654 29.700 -0.079 0.000 0.739 80 E HN 0.393 nan 8.360 nan 0.000 0.458 81 S N -0.084 115.550 115.700 -0.109 0.000 2.680 81 S HA 0.462 4.956 4.470 0.040 0.000 0.140 81 S C -0.570 173.975 174.600 -0.091 0.000 1.357 81 S CA -0.032 58.117 58.200 -0.086 0.000 1.201 81 S CB 0.276 63.434 63.200 -0.070 0.000 1.547 81 S HN 0.537 nan 8.310 nan 0.000 0.411 82 A N 2.382 125.147 122.820 -0.091 0.000 2.608 82 A HA 0.350 4.694 4.320 0.040 0.000 0.247 82 A C 0.643 178.193 177.584 -0.057 0.000 0.972 82 A CA 1.470 53.461 52.037 -0.077 0.000 0.838 82 A CB -0.310 18.655 19.000 -0.059 0.000 0.856 82 A HN 1.015 nan 8.150 nan 0.000 0.478 83 T N 3.384 117.908 114.554 -0.049 0.000 2.956 83 T HA 0.590 4.964 4.350 0.040 0.000 0.312 83 T C -2.099 172.594 174.700 -0.011 0.000 1.151 83 T CA -1.169 60.910 62.100 -0.034 0.000 1.024 83 T CB 1.647 70.487 68.868 -0.046 0.000 1.140 83 T HN 0.240 nan 8.240 nan 0.000 0.473 84 P HA -0.182 nan 4.420 nan 0.000 0.222 84 P C 1.251 178.565 177.300 0.024 0.000 1.159 84 P CA 1.734 64.840 63.100 0.011 0.000 0.920 84 P CB -0.119 31.586 31.700 0.007 0.000 0.793 85 S N -1.474 114.237 115.700 0.018 0.000 2.805 85 S HA -0.063 4.431 4.470 0.040 0.000 0.230 85 S C 1.186 175.818 174.600 0.053 0.000 0.968 85 S CA 0.482 58.699 58.200 0.027 0.000 0.976 85 S CB -0.890 62.318 63.200 0.014 0.000 0.787 85 S HN 0.369 nan 8.310 nan 0.000 0.533 86 Q N 0.515 120.362 119.800 0.078 0.000 2.159 86 Q HA 0.173 4.537 4.340 0.040 0.000 0.217 86 Q C -0.464 175.690 176.000 0.257 0.000 0.818 86 Q CA -0.035 55.878 55.803 0.182 0.000 1.008 86 Q CB 0.847 29.654 28.738 0.114 0.000 1.148 86 Q HN 0.349 nan 8.270 nan 0.000 0.491 87 T N 0.345 114.982 114.554 0.139 0.000 2.889 87 T HA 0.472 4.846 4.350 0.040 0.000 0.291 87 T C -0.165 174.557 174.700 0.035 0.000 0.995 87 T CA 0.085 62.258 62.100 0.122 0.000 1.092 87 T CB 1.477 70.387 68.868 0.070 0.000 0.954 87 T HN 0.026 nan 8.240 nan 0.000 0.506 88 S N 1.033 116.724 115.700 -0.015 0.000 2.621 88 S HA 0.455 4.949 4.470 0.040 0.000 0.271 88 S C -1.995 172.478 174.600 -0.213 0.000 1.131 88 S CA -0.636 57.440 58.200 -0.206 0.000 0.962 88 S CB 0.366 63.222 63.200 -0.573 0.000 1.199 88 S HN 0.472 nan 8.310 nan 0.000 0.474 89 V N 1.805 121.532 119.914 -0.311 0.000 2.686 89 V HA 0.597 4.741 4.120 0.040 0.000 0.306 89 V C -1.792 174.137 176.094 -0.276 0.000 1.065 89 V CA -0.365 61.818 62.300 -0.195 0.000 0.894 89 V CB 1.577 33.336 31.823 -0.107 0.000 1.004 89 V HN 0.789 nan 8.190 nan 0.000 0.424 90 Y N 4.057 124.254 120.300 -0.172 0.000 2.409 90 Y HA 0.745 5.318 4.550 0.039 0.000 0.343 90 Y C -0.469 175.416 175.900 -0.025 0.000 0.973 90 Y CA -0.539 57.588 58.100 0.046 0.000 1.064 90 Y CB 2.126 40.597 38.460 0.020 0.000 1.207 90 Y HN 0.548 nan 8.280 nan 0.000 0.452 91 F N 1.871 122.184 119.950 0.606 0.000 2.593 91 F HA 0.688 5.237 4.527 0.037 0.000 0.320 91 F C 0.013 175.987 175.800 0.291 0.000 1.060 91 F CA -1.075 57.210 58.000 0.476 0.000 0.940 91 F CB 1.260 40.542 39.000 0.471 0.000 1.268 91 F HN 0.531 nan 8.300 nan 0.000 0.475 92 c N 0.361 118.942 118.600 -0.032 0.000 2.710 92 c HA 1.030 5.624 4.570 0.040 0.000 0.367 92 c C -0.375 173.695 174.090 -0.034 0.000 1.315 92 c CA -0.840 55.344 56.329 -0.241 0.000 1.764 92 c CB 0.977 42.926 42.510 -0.936 0.000 2.182 92 c HN 1.145 nan 8.230 nan 0.000 0.491 93 A N 0.751 123.504 122.820 -0.112 0.000 2.539 93 A HA 0.876 5.220 4.320 0.040 0.000 0.296 93 A C -0.323 177.306 177.584 0.075 0.000 1.073 93 A CA -0.031 51.881 52.037 -0.208 0.000 0.700 93 A CB 1.213 19.842 19.000 -0.617 0.000 1.296 93 A HN 1.807 nan 8.150 nan 0.000 0.405 94 S N -0.077 115.696 115.700 0.122 0.000 2.651 94 S HA 0.904 5.398 4.470 0.040 0.000 0.291 94 S C 0.045 174.846 174.600 0.335 0.000 1.141 94 S CA -0.210 58.129 58.200 0.233 0.000 1.027 94 S CB 1.765 65.090 63.200 0.208 0.000 1.043 94 S HN 2.153 nan 8.310 nan 0.000 0.530 95 G N -0.299 108.670 108.800 0.282 0.000 2.728 95 G HA2 0.550 4.535 3.960 0.040 0.000 0.294 95 G HA3 0.550 4.535 3.960 0.040 0.000 0.294 95 G C -0.304 174.476 174.900 -0.201 0.000 1.398 95 G CA -0.486 44.656 45.100 0.071 0.000 1.183 95 G HN 0.968 nan 8.290 nan 0.000 0.578 96 G N 0.444 108.909 108.800 -0.558 0.000 2.380 96 G HA2 0.539 4.524 3.960 0.040 0.000 0.262 96 G HA3 0.539 4.524 3.960 0.040 0.000 0.262 96 G C 1.319 176.151 174.900 -0.113 0.000 1.243 96 G CA 0.741 45.636 45.100 -0.342 0.000 0.865 96 G HN 1.831 nan 8.290 nan 0.000 0.513 97 G N 2.692 111.464 108.800 -0.046 0.000 2.713 97 G HA2 -0.330 3.655 3.960 0.040 0.000 0.368 97 G HA3 -0.330 3.655 3.960 0.040 0.000 0.368 97 G C 1.691 176.592 174.900 0.002 0.000 1.095 97 G CA 1.475 46.571 45.100 -0.008 0.000 0.935 97 G HN 1.569 nan 8.290 nan 0.000 0.696 98 G N -0.253 108.546 108.800 -0.001 0.000 2.417 98 G HA2 0.309 4.293 3.960 0.040 0.000 0.212 98 G HA3 0.309 4.293 3.960 0.040 0.000 0.212 98 G C 1.230 176.127 174.900 -0.006 0.000 1.187 98 G CA 1.871 46.969 45.100 -0.003 0.000 0.804 98 G HN 1.654 nan 8.290 nan 0.000 0.534 99 T N 0.119 114.678 114.554 0.008 0.000 2.940 99 T HA 0.458 4.833 4.350 0.040 0.000 0.309 99 T C -0.045 174.675 174.700 0.034 0.000 1.056 99 T CA -0.226 61.876 62.100 0.004 0.000 1.137 99 T CB 0.731 69.617 68.868 0.030 0.000 0.976 99 T HN 0.010 nan 8.240 nan 0.000 0.547 100 L N 2.929 124.140 121.223 -0.021 0.000 2.313 100 L HA 0.685 5.050 4.340 0.040 0.000 0.268 100 L C -0.762 176.072 176.870 -0.060 0.000 1.010 100 L CA -1.230 53.618 54.840 0.013 0.000 0.814 100 L CB 1.811 43.807 42.059 -0.105 0.000 1.304 100 L HN 0.760 nan 8.230 nan 0.000 0.441 109 G N -0.361 108.672 108.800 0.387 0.000 2.535 109 G HA2 0.557 4.541 3.960 0.040 0.000 0.303 109 G HA3 0.557 4.541 3.960 0.040 0.000 0.303 109 G C -0.149 175.017 174.900 0.443 0.000 1.237 109 G CA -0.226 45.062 45.100 0.314 0.000 0.986 109 G HN 1.002 nan 8.290 nan 0.000 0.494 110 A N -0.756 122.253 122.820 0.315 0.000 2.412 110 A HA 0.589 4.933 4.320 0.040 0.000 0.253 110 A C 1.230 178.932 177.584 0.198 0.000 1.334 110 A CA 0.899 53.122 52.037 0.310 0.000 0.929 110 A CB -1.200 17.907 19.000 0.178 0.000 0.983 110 A HN 2.467 nan 8.150 nan 0.000 0.508 111 G N -1.534 107.237 108.800 -0.049 0.000 2.705 111 G HA2 0.023 4.007 3.960 0.040 0.000 0.686 111 G HA3 0.023 4.007 3.960 0.040 0.000 0.686 111 G C -0.429 174.384 174.900 -0.146 0.000 1.285 111 G CA -0.291 44.482 45.100 -0.545 0.000 0.800 111 G HN 0.652 nan 8.290 nan 0.000 0.611 112 T N 1.306 115.795 114.554 -0.108 0.000 2.864 112 T HA 0.475 4.849 4.350 0.040 0.000 0.299 112 T C 0.433 175.155 174.700 0.037 0.000 1.011 112 T CA -0.589 61.527 62.100 0.026 0.000 0.975 112 T CB 1.115 70.041 68.868 0.095 0.000 0.962 112 T HN 0.784 nan 8.240 nan 0.000 0.448 113 R N 3.641 124.154 120.500 0.022 0.000 2.387 113 R HA 0.252 4.616 4.340 0.040 0.000 0.321 113 R C -0.705 175.642 176.300 0.079 0.000 1.174 113 R CA -0.611 55.514 56.100 0.041 0.000 1.002 113 R CB -0.963 29.351 30.300 0.023 0.000 1.028 113 R HN 0.470 nan 8.270 nan 0.000 0.482 114 L N 3.464 124.782 121.223 0.158 0.000 2.260 114 L HA 0.368 4.732 4.340 0.040 0.000 0.289 114 L C -0.501 176.440 176.870 0.118 0.000 1.057 114 L CA 0.383 55.311 54.840 0.146 0.000 0.811 114 L CB 1.315 43.485 42.059 0.185 0.000 1.184 114 L HN 0.673 nan 8.230 nan 0.000 0.429 115 S N 5.128 120.868 115.700 0.067 0.000 2.474 115 S HA 0.685 5.179 4.470 0.040 0.000 0.321 115 S C -0.784 173.837 174.600 0.036 0.000 1.080 115 S CA -0.633 57.596 58.200 0.049 0.000 1.106 115 S CB 0.880 64.100 63.200 0.033 0.000 0.984 115 S HN 0.430 nan 8.310 nan 0.000 0.464 116 V N 6.523 126.459 119.914 0.037 0.000 2.459 116 V HA 0.632 4.776 4.120 0.040 0.000 0.295 116 V C -0.315 175.787 176.094 0.013 0.000 1.029 116 V CA -0.525 61.787 62.300 0.020 0.000 0.874 116 V CB 1.209 33.042 31.823 0.018 0.000 0.985 116 V HN 0.890 nan 8.190 nan 0.000 0.438 117 L N 0.000 121.226 121.223 0.006 0.000 2.949 117 L HA 0.000 4.364 4.340 0.040 0.000 0.249 117 L CA 0.000 54.842 54.840 0.004 0.000 0.813 117 L CB 0.000 42.062 42.059 0.005 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502