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 2zom_1_B DATA FIRST_RESID 6 DATA SEQUENCE TTVPSIVVYV TVPNKEAGKR LAGSIISEKL AACVNIVPGI ESVYWWEGKV DATA SEQUENCE QTDAEELLII KTRESLLDAL TEHVKANHEY DVPEVIALPI KGGNLKYLEW DATA SEQUENCE LKNSTRES 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.697 174.700 -0.004 0.000 1.109 6 T CA 0.000 62.100 62.100 0.001 0.000 1.349 6 T CB 0.000 68.875 68.868 0.011 0.000 0.612 7 T N 1.555 116.104 114.554 -0.009 0.000 3.560 7 T HA 0.342 4.693 4.350 0.001 0.000 0.256 7 T C -0.706 173.985 174.700 -0.015 0.000 0.734 7 T CA -0.205 61.888 62.100 -0.010 0.000 1.407 7 T CB 0.814 69.686 68.868 0.007 0.000 0.933 7 T HN 0.477 nan 8.240 nan 0.000 0.561 8 V N 5.106 125.003 119.914 -0.028 0.000 2.673 8 V HA 0.339 4.459 4.120 0.001 0.000 0.303 8 V C -1.923 174.157 176.094 -0.024 0.000 1.046 8 V CA -1.293 60.991 62.300 -0.028 0.000 1.126 8 V CB 0.633 32.433 31.823 -0.039 0.000 0.934 8 V HN 0.561 nan 8.190 nan 0.000 0.487 9 P HA -0.043 nan 4.420 nan 0.000 0.252 9 P C -0.686 176.604 177.300 -0.018 0.000 1.126 9 P CA 0.918 64.010 63.100 -0.013 0.000 0.777 9 P CB -0.055 31.638 31.700 -0.012 0.000 0.711 10 S N 3.166 118.860 115.700 -0.011 0.000 2.709 10 S HA 0.908 5.378 4.470 0.001 0.000 0.302 10 S C -0.105 174.491 174.600 -0.006 0.000 1.127 10 S CA -0.961 57.232 58.200 -0.013 0.000 0.905 10 S CB 1.751 64.943 63.200 -0.012 0.000 1.151 10 S HN 0.431 nan 8.310 nan 0.000 0.510 11 I N -2.769 117.796 120.570 -0.008 0.000 3.004 11 I HA 0.768 4.939 4.170 0.001 0.000 0.305 11 I C -1.626 174.481 176.117 -0.016 0.000 1.312 11 I CA -1.390 59.899 61.300 -0.019 0.000 0.992 11 I CB 1.714 39.695 38.000 -0.031 0.000 1.282 11 I HN 0.444 nan 8.210 nan 0.000 0.449 12 V N 3.588 123.471 119.914 -0.051 0.000 2.612 12 V HA 0.600 4.720 4.120 0.001 0.000 0.301 12 V C -0.241 175.778 176.094 -0.125 0.000 1.046 12 V CA -0.647 61.613 62.300 -0.068 0.000 0.946 12 V CB 1.890 33.642 31.823 -0.119 0.000 1.003 12 V HN 0.538 nan 8.190 nan 0.000 0.459 13 V N 4.150 124.031 119.914 -0.054 0.000 2.525 13 V HA 0.436 4.556 4.120 0.001 0.000 0.299 13 V C -1.205 174.961 176.094 0.120 0.000 1.034 13 V CA -0.763 61.527 62.300 -0.017 0.000 0.863 13 V CB 1.685 33.523 31.823 0.026 0.000 0.999 13 V HN 0.666 nan 8.190 nan 0.000 0.423 14 Y N 3.825 124.143 120.300 0.030 0.000 2.308 14 Y HA 0.719 5.269 4.550 0.001 0.000 0.329 14 Y C 0.146 176.067 175.900 0.035 0.000 1.111 14 Y CA -1.237 56.883 58.100 0.032 0.000 1.179 14 Y CB 1.856 40.333 38.460 0.028 0.000 1.201 14 Y HN 0.348 nan 8.280 nan 0.000 0.483 15 V N 2.291 122.324 119.914 0.199 0.000 2.697 15 V HA 0.334 4.454 4.120 0.001 0.000 0.300 15 V C -0.456 175.709 176.094 0.119 0.000 1.115 15 V CA -1.227 61.158 62.300 0.141 0.000 0.912 15 V CB 1.887 33.787 31.823 0.128 0.000 1.024 15 V HN 0.791 nan 8.190 nan 0.000 0.431 16 T N 1.451 116.095 114.554 0.150 0.000 2.875 16 T HA 0.824 5.174 4.350 0.001 0.000 0.284 16 T C -0.184 174.653 174.700 0.230 0.000 0.995 16 T CA -0.639 61.553 62.100 0.153 0.000 1.060 16 T CB 1.802 70.758 68.868 0.147 0.000 0.967 16 T HN 1.147 nan 8.240 nan 0.000 0.476 17 V N -0.311 119.631 119.914 0.047 0.000 2.960 17 V HA 0.723 4.844 4.120 0.001 0.000 0.315 17 V C -2.269 173.773 176.094 -0.086 0.000 1.087 17 V CA -2.609 59.571 62.300 -0.200 0.000 0.982 17 V CB 2.006 33.654 31.823 -0.293 0.000 1.039 17 V HN 0.662 nan 8.190 nan 0.000 0.437 18 P HA 0.107 nan 4.420 nan 0.000 0.240 18 P C -0.153 177.140 177.300 -0.012 0.000 1.190 18 P CA 0.770 63.880 63.100 0.016 0.000 0.781 18 P CB -0.020 31.674 31.700 -0.010 0.000 0.931 19 N N -2.812 115.847 118.700 -0.069 0.000 3.116 19 N HA 0.143 4.883 4.740 0.001 0.000 0.244 19 N C 0.634 176.110 175.510 -0.056 0.000 1.485 19 N CA -0.975 52.047 53.050 -0.046 0.000 0.884 19 N CB 0.569 39.032 38.487 -0.039 0.000 1.415 19 N HN -0.451 nan 8.380 nan 0.000 0.524 20 K N 0.115 120.492 120.400 -0.037 0.000 2.020 20 K HA -0.228 4.092 4.320 0.001 0.000 0.212 20 K C 1.222 177.796 176.600 -0.044 0.000 1.050 20 K CA 1.888 58.155 56.287 -0.033 0.000 0.929 20 K CB -0.249 32.238 32.500 -0.022 0.000 0.714 20 K HN 0.699 nan 8.250 nan 0.000 0.443 21 E N -0.426 119.745 120.200 -0.048 0.000 2.110 21 E HA -0.158 4.192 4.350 0.001 0.000 0.193 21 E C 1.758 178.312 176.600 -0.077 0.000 0.988 21 E CA 0.904 57.273 56.400 -0.053 0.000 0.804 21 E CB -0.055 29.617 29.700 -0.047 0.000 0.745 21 E HN 0.419 nan 8.360 nan 0.000 0.458 22 A N 0.444 123.198 122.820 -0.111 0.000 2.019 22 A HA -0.091 4.229 4.320 0.001 0.000 0.219 22 A C 2.213 179.704 177.584 -0.156 0.000 1.164 22 A CA 1.638 53.575 52.037 -0.168 0.000 0.644 22 A CB -0.656 18.185 19.000 -0.264 0.000 0.805 22 A HN 0.405 nan 8.150 nan 0.000 0.449 23 G N -0.573 108.160 108.800 -0.112 0.000 2.408 23 G HA2 -0.104 3.856 3.960 0.001 0.000 0.213 23 G HA3 -0.104 3.856 3.960 0.001 0.000 0.213 23 G C 1.638 176.506 174.900 -0.053 0.000 1.177 23 G CA 0.763 45.812 45.100 -0.084 0.000 0.802 23 G HN 0.502 nan 8.290 nan 0.000 0.533 24 K N 0.209 120.585 120.400 -0.041 0.000 2.020 24 K HA -0.090 4.230 4.320 0.001 0.000 0.212 24 K C 2.762 179.349 176.600 -0.022 0.000 1.050 24 K CA 1.244 57.518 56.287 -0.023 0.000 0.929 24 K CB -0.162 32.325 32.500 -0.021 0.000 0.714 24 K HN 0.134 nan 8.250 nan 0.000 0.443 25 R N 0.557 121.033 120.500 -0.039 0.000 2.075 25 R HA -0.072 4.268 4.340 0.001 0.000 0.232 25 R C 2.463 178.742 176.300 -0.035 0.000 1.126 25 R CA 0.974 57.052 56.100 -0.036 0.000 0.963 25 R CB -0.392 29.878 30.300 -0.051 0.000 0.858 25 R HN 0.242 nan 8.270 nan 0.000 0.435 26 L N 0.477 121.660 121.223 -0.066 0.000 2.156 26 L HA -0.064 4.276 4.340 0.001 0.000 0.208 26 L C 2.369 179.235 176.870 -0.006 0.000 1.095 26 L CA 0.950 55.750 54.840 -0.067 0.000 0.770 26 L CB -0.305 41.675 42.059 -0.131 0.000 0.914 26 L HN 0.180 nan 8.230 nan 0.000 0.439 27 A N -0.095 122.724 122.820 -0.002 0.000 1.902 27 A HA -0.113 4.208 4.320 0.001 0.000 0.217 27 A C 2.212 179.822 177.584 0.042 0.000 1.181 27 A CA 1.553 53.606 52.037 0.028 0.000 0.623 27 A CB -1.234 17.780 19.000 0.024 0.000 0.818 27 A HN 0.507 nan 8.150 nan 0.000 0.443 28 G N 0.089 108.908 108.800 0.032 0.000 2.604 28 G HA2 -0.255 3.706 3.960 0.001 0.000 0.216 28 G HA3 -0.255 3.706 3.960 0.001 0.000 0.216 28 G C 1.993 176.926 174.900 0.055 0.000 1.265 28 G CA 2.372 47.493 45.100 0.036 0.000 0.804 28 G HN 1.039 nan 8.290 nan 0.000 0.579 29 S N 0.417 116.161 115.700 0.074 0.000 2.421 29 S HA -0.216 4.254 4.470 0.001 0.000 0.239 29 S C 2.279 177.016 174.600 0.228 0.000 1.054 29 S CA 1.675 59.960 58.200 0.142 0.000 1.035 29 S CB -0.344 62.968 63.200 0.187 0.000 0.840 29 S HN 0.229 nan 8.310 nan 0.000 0.475 30 I N 0.450 121.149 120.570 0.215 0.000 2.193 30 I HA -0.024 4.146 4.170 0.001 0.000 0.240 30 I C 2.469 178.617 176.117 0.051 0.000 1.084 30 I CA 1.090 62.500 61.300 0.183 0.000 1.365 30 I CB -0.966 37.114 38.000 0.133 0.000 1.064 30 I HN 0.346 nan 8.210 nan 0.000 0.410 31 I N 0.470 121.066 120.570 0.043 0.000 2.353 31 I HA -0.182 3.989 4.170 0.001 0.000 0.248 31 I C 2.695 178.808 176.117 -0.005 0.000 1.119 31 I CA 1.107 62.416 61.300 0.015 0.000 1.417 31 I CB -0.256 37.767 38.000 0.038 0.000 1.078 31 I HN 0.041 nan 8.210 nan 0.000 0.421 32 S N 0.227 115.929 115.700 0.003 0.000 2.359 32 S HA -0.231 4.239 4.470 0.001 0.000 0.222 32 S C 1.319 175.891 174.600 -0.047 0.000 1.038 32 S CA 1.454 59.646 58.200 -0.012 0.000 1.051 32 S CB -0.412 62.789 63.200 0.000 0.000 0.944 32 S HN 0.496 nan 8.310 nan 0.000 0.433 33 E N 1.404 121.552 120.200 -0.087 0.000 2.379 33 E HA 0.034 4.384 4.350 0.001 0.000 0.209 33 E C 0.087 176.608 176.600 -0.131 0.000 1.284 33 E CA -0.112 56.201 56.400 -0.145 0.000 1.333 33 E CB -0.357 29.167 29.700 -0.292 0.000 1.307 33 E HN 0.515 nan 8.360 nan 0.000 0.441 34 K N -1.198 119.148 120.400 -0.089 0.000 2.971 34 K HA -0.267 4.053 4.320 0.001 0.000 0.265 34 K C 0.593 177.134 176.600 -0.099 0.000 1.052 34 K CA 0.851 57.084 56.287 -0.090 0.000 0.780 34 K CB -2.029 30.421 32.500 -0.084 0.000 1.214 34 K HN 0.320 nan 8.250 nan 0.000 0.478 35 L N -0.389 120.781 121.223 -0.089 0.000 2.416 35 L HA 0.217 4.557 4.340 0.001 0.000 0.216 35 L C 0.993 177.834 176.870 -0.049 0.000 1.098 35 L CA 0.622 55.422 54.840 -0.066 0.000 0.840 35 L CB 0.350 42.382 42.059 -0.045 0.000 0.981 35 L HN 0.504 nan 8.230 nan 0.000 0.462 36 A N -1.724 121.062 122.820 -0.056 0.000 2.572 36 A HA 0.680 5.001 4.320 0.001 0.000 0.295 36 A C 0.438 177.940 177.584 -0.136 0.000 1.072 36 A CA 0.044 52.036 52.037 -0.074 0.000 0.691 36 A CB 1.072 20.063 19.000 -0.015 0.000 1.291 36 A HN -0.013 nan 8.150 nan 0.000 0.404 37 A N -0.536 122.143 122.820 -0.235 0.000 2.125 37 A HA 0.355 4.676 4.320 0.001 0.000 0.219 37 A C 0.885 178.331 177.584 -0.230 0.000 1.156 37 A CA 1.379 53.137 52.037 -0.464 0.000 0.671 37 A CB -0.897 17.628 19.000 -0.792 0.000 0.794 37 A HN 2.317 nan 8.150 nan 0.000 0.459 38 C N -2.337 116.960 119.300 -0.005 0.000 3.193 38 C HA 0.424 4.884 4.460 0.001 0.000 0.443 38 C C -1.919 173.163 174.990 0.152 0.000 0.949 38 C CA -0.536 58.588 59.018 0.176 0.000 1.110 38 C CB 0.231 28.199 27.740 0.380 0.000 1.558 38 C HN 0.398 nan 8.230 nan 0.000 0.643 39 V N 6.135 126.135 119.914 0.142 0.000 2.524 39 V HA 0.467 4.587 4.120 0.001 0.000 0.297 39 V C -0.210 175.944 176.094 0.101 0.000 1.035 39 V CA -0.359 62.007 62.300 0.110 0.000 0.867 39 V CB 1.956 33.828 31.823 0.082 0.000 1.004 39 V HN 0.850 nan 8.190 nan 0.000 0.426 40 N N 4.973 123.732 118.700 0.099 0.000 2.422 40 N HA 0.597 5.337 4.740 0.001 0.000 0.266 40 N C -0.851 174.691 175.510 0.054 0.000 1.007 40 N CA -0.534 52.561 53.050 0.075 0.000 0.941 40 N CB 1.614 40.149 38.487 0.080 0.000 1.115 40 N HN 0.568 nan 8.380 nan 0.000 0.492 41 I N 2.639 123.230 120.570 0.035 0.000 2.315 41 I HA 0.219 4.389 4.170 0.001 0.000 0.291 41 I C -0.361 175.761 176.117 0.007 0.000 1.006 41 I CA -0.909 60.401 61.300 0.016 0.000 1.265 41 I CB 1.217 39.222 38.000 0.009 0.000 1.387 41 I HN 0.153 nan 8.210 nan 0.000 0.475 42 V N 8.450 128.361 119.914 -0.006 0.000 2.311 42 V HA 0.300 4.421 4.120 0.001 0.000 0.275 42 V C -1.960 174.125 176.094 -0.015 0.000 1.022 42 V CA -1.622 60.670 62.300 -0.014 0.000 0.830 42 V CB 0.860 32.664 31.823 -0.032 0.000 1.012 42 V HN 0.594 nan 8.190 nan 0.000 0.452 43 P HA 0.226 nan 4.420 nan 0.000 0.276 43 P C 0.720 178.016 177.300 -0.007 0.000 1.252 43 P CA 0.370 63.465 63.100 -0.008 0.000 0.802 43 P CB 0.899 32.596 31.700 -0.006 0.000 1.035 44 G N 1.208 110.006 108.800 -0.004 0.000 2.393 44 G HA2 -0.221 3.740 3.960 0.001 0.000 0.299 44 G HA3 -0.221 3.740 3.960 0.001 0.000 0.299 44 G C 0.270 175.170 174.900 0.000 0.000 0.990 44 G CA 0.579 45.679 45.100 0.000 0.000 1.118 44 G HN 0.719 nan 8.290 nan 0.000 0.513 45 I N -3.402 117.168 120.570 0.000 0.000 3.223 45 I HA 0.944 5.115 4.170 0.001 0.000 0.317 45 I C 0.101 176.226 176.117 0.013 0.000 1.050 45 I CA -1.264 60.036 61.300 -0.001 0.000 1.069 45 I CB 1.632 39.624 38.000 -0.013 0.000 1.406 45 I HN 0.202 nan 8.210 nan 0.000 0.596 46 E N 1.344 121.555 120.200 0.019 0.000 2.263 46 E HA 0.479 4.829 4.350 0.001 0.000 0.268 46 E C -1.749 174.880 176.600 0.048 0.000 0.884 46 E CA -0.621 55.799 56.400 0.032 0.000 0.766 46 E CB 1.894 31.608 29.700 0.024 0.000 1.196 46 E HN 0.716 nan 8.360 nan 0.000 0.416 47 S N 2.655 118.402 115.700 0.079 0.000 2.478 47 S HA 0.516 4.987 4.470 0.001 0.000 0.312 47 S C -1.040 173.681 174.600 0.202 0.000 1.094 47 S CA -0.656 57.619 58.200 0.124 0.000 1.081 47 S CB 1.532 64.800 63.200 0.114 0.000 1.007 47 S HN 0.388 nan 8.310 nan 0.000 0.475 48 V N 5.165 125.202 119.914 0.205 0.000 2.487 48 V HA 0.695 4.816 4.120 0.001 0.000 0.298 48 V C -1.098 175.152 176.094 0.260 0.000 1.028 48 V CA -0.711 61.674 62.300 0.141 0.000 0.860 48 V CB 0.725 32.591 31.823 0.072 0.000 0.991 48 V HN 0.913 nan 8.190 nan 0.000 0.427 49 Y N 1.502 121.844 120.300 0.070 0.000 2.670 49 Y HA 0.637 5.188 4.550 0.001 0.000 0.334 49 Y C -1.215 174.813 175.900 0.214 0.000 1.185 49 Y CA -1.881 56.302 58.100 0.137 0.000 1.053 49 Y CB 1.165 39.680 38.460 0.091 0.000 1.298 49 Y HN 0.638 nan 8.280 nan 0.000 0.459 50 W N 3.966 125.365 121.300 0.164 0.000 2.315 50 W HA 0.446 5.106 4.660 0.000 0.000 0.316 50 W C -1.611 175.107 176.519 0.331 0.000 1.211 50 W CA -0.673 56.745 57.345 0.122 0.000 1.201 50 W CB 1.293 30.813 29.460 0.100 0.000 1.184 50 W HN 0.816 nan 8.180 nan 0.000 0.544 51 W N 7.430 128.508 121.300 -0.370 0.000 4.020 51 W HA 0.066 4.727 4.660 0.000 0.000 0.293 51 W C -0.463 175.905 176.519 -0.252 0.000 1.236 51 W CA -0.504 56.770 57.345 -0.119 0.000 1.265 51 W CB 0.850 30.349 29.460 0.065 0.000 1.248 51 W HN 0.578 nan 8.180 nan 0.000 0.501 52 E N 2.781 122.454 120.200 -0.877 0.000 2.228 52 E HA -0.211 4.140 4.350 0.001 0.000 0.213 52 E C 0.836 177.212 176.600 -0.373 0.000 1.282 52 E CA 1.550 57.619 56.400 -0.552 0.000 0.707 52 E CB -1.668 27.783 29.700 -0.414 0.000 1.150 52 E HN 1.166 nan 8.360 nan 0.000 0.362 53 G N 0.569 109.177 108.800 -0.320 0.000 2.198 53 G HA2 -0.371 3.590 3.960 0.001 0.000 0.260 53 G HA3 -0.371 3.590 3.960 0.001 0.000 0.260 53 G C 0.188 174.739 174.900 -0.581 0.000 1.025 53 G CA 1.299 46.302 45.100 -0.162 0.000 0.769 53 G HN 0.700 nan 8.290 nan 0.000 0.507 54 K N -2.227 117.408 120.400 -1.274 0.000 2.548 54 K HA 0.682 5.003 4.320 0.001 0.000 0.282 54 K C -0.858 174.963 176.600 -1.299 0.000 1.006 54 K CA -1.114 54.476 56.287 -1.162 0.000 0.892 54 K CB 1.536 33.728 32.500 -0.513 0.000 1.499 54 K HN 0.246 nan 8.250 nan 0.000 0.433 55 V N 2.072 121.552 119.914 -0.722 0.000 2.353 55 V HA 0.144 4.264 4.120 0.001 0.000 0.264 55 V C -0.226 175.655 176.094 -0.356 0.000 1.049 55 V CA -0.268 61.805 62.300 -0.378 0.000 0.896 55 V CB 0.470 32.238 31.823 -0.092 0.000 1.025 55 V HN 0.642 nan 8.190 nan 0.000 0.475 56 Q N 3.127 122.635 119.800 -0.488 0.000 2.259 56 Q HA 0.555 4.896 4.340 0.001 0.000 0.246 56 Q C -0.258 175.449 176.000 -0.489 0.000 0.920 56 Q CA 0.046 55.528 55.803 -0.536 0.000 0.895 56 Q CB 1.572 29.787 28.738 -0.871 0.000 1.220 56 Q HN 0.836 nan 8.270 nan 0.000 0.439 57 T N 2.880 117.280 114.554 -0.257 0.000 2.890 57 T HA 0.551 4.901 4.350 0.001 0.000 0.295 57 T C -1.523 173.164 174.700 -0.022 0.000 0.993 57 T CA -0.998 61.038 62.100 -0.105 0.000 0.979 57 T CB 0.599 69.434 68.868 -0.056 0.000 0.967 57 T HN 0.639 nan 8.240 nan 0.000 0.441 58 D N 1.226 121.669 120.400 0.072 0.000 2.601 58 D HA 0.665 5.305 4.640 0.001 0.000 0.230 58 D C -0.550 175.794 176.300 0.073 0.000 1.106 58 D CA -1.022 53.020 54.000 0.071 0.000 0.873 58 D CB 1.245 42.093 40.800 0.081 0.000 1.515 58 D HN 0.623 nan 8.370 nan 0.000 0.468 59 A N 0.885 123.738 122.820 0.054 0.000 2.354 59 A HA 0.595 4.916 4.320 0.001 0.000 0.269 59 A C -0.090 177.529 177.584 0.058 0.000 1.109 59 A CA -0.144 51.920 52.037 0.045 0.000 0.800 59 A CB 0.317 19.334 19.000 0.029 0.000 1.045 59 A HN 0.625 nan 8.150 nan 0.000 0.489 60 E N 0.276 120.506 120.200 0.049 0.000 2.394 60 E HA 0.428 4.778 4.350 0.001 0.000 0.266 60 E C -1.302 175.314 176.600 0.027 0.000 1.065 60 E CA -0.761 55.674 56.400 0.060 0.000 0.885 60 E CB 1.445 31.201 29.700 0.093 0.000 1.659 60 E HN 0.779 nan 8.360 nan 0.000 0.462 61 E N 0.319 120.531 120.200 0.020 0.000 2.416 61 E HA 0.526 4.877 4.350 0.001 0.000 0.273 61 E C -1.498 175.100 176.600 -0.003 0.000 0.935 61 E CA -0.949 55.450 56.400 -0.002 0.000 0.784 61 E CB 2.650 32.340 29.700 -0.016 0.000 1.301 61 E HN 0.145 nan 8.360 nan 0.000 0.454 62 L N 1.916 123.127 121.223 -0.020 0.000 2.349 62 L HA 0.403 4.743 4.340 0.001 0.000 0.278 62 L C -1.656 175.207 176.870 -0.012 0.000 0.996 62 L CA -0.399 54.420 54.840 -0.034 0.000 0.825 62 L CB 1.094 43.091 42.059 -0.102 0.000 1.243 62 L HN 0.410 nan 8.230 nan 0.000 0.412 63 L N 6.554 127.791 121.223 0.023 0.000 2.264 63 L HA 0.471 4.811 4.340 0.001 0.000 0.289 63 L C -0.487 176.452 176.870 0.116 0.000 1.044 63 L CA -0.443 54.430 54.840 0.056 0.000 0.807 63 L CB 1.210 43.302 42.059 0.055 0.000 1.192 63 L HN 0.574 nan 8.230 nan 0.000 0.425 64 I N 5.085 125.734 120.570 0.132 0.000 2.312 64 I HA 0.388 4.558 4.170 0.001 0.000 0.290 64 I C -0.193 176.022 176.117 0.164 0.000 1.008 64 I CA -0.248 61.188 61.300 0.228 0.000 1.226 64 I CB 1.439 39.581 38.000 0.237 0.000 1.371 64 I HN 0.451 nan 8.210 nan 0.000 0.468 65 I N 6.692 127.351 120.570 0.149 0.000 2.410 65 I HA 0.312 4.483 4.170 0.001 0.000 0.286 65 I C -0.397 175.770 176.117 0.083 0.000 1.009 65 I CA -0.749 60.613 61.300 0.104 0.000 1.111 65 I CB 1.478 39.529 38.000 0.086 0.000 1.262 65 I HN 0.475 nan 8.210 nan 0.000 0.443 66 K N 4.710 125.166 120.400 0.094 0.000 2.253 66 K HA 0.604 4.925 4.320 0.001 0.000 0.277 66 K C -0.296 176.310 176.600 0.011 0.000 1.053 66 K CA -0.253 56.087 56.287 0.089 0.000 0.892 66 K CB 1.908 34.528 32.500 0.200 0.000 1.102 66 K HN 0.540 nan 8.250 nan 0.000 0.469 67 T N 1.451 115.997 114.554 -0.014 0.000 2.671 67 T HA 0.420 4.771 4.350 0.001 0.000 0.300 67 T C -1.273 173.396 174.700 -0.052 0.000 1.238 67 T CA -0.912 61.155 62.100 -0.056 0.000 1.020 67 T CB 0.931 69.777 68.868 -0.037 0.000 1.503 67 T HN 0.543 nan 8.240 nan 0.000 0.497 68 R N 1.007 121.471 120.500 -0.061 0.000 2.573 68 R HA 0.487 4.827 4.340 0.001 0.000 0.272 68 R C 1.458 177.737 176.300 -0.035 0.000 1.009 68 R CA -0.664 55.405 56.100 -0.051 0.000 1.059 68 R CB 0.653 30.916 30.300 -0.061 0.000 1.112 68 R HN 0.685 nan 8.270 nan 0.000 0.517 69 E N 0.996 121.179 120.200 -0.028 0.000 2.023 69 E HA -0.237 4.114 4.350 0.001 0.000 0.196 69 E C 1.344 177.931 176.600 -0.022 0.000 1.003 69 E CA 1.647 58.034 56.400 -0.022 0.000 0.809 69 E CB -0.281 29.408 29.700 -0.018 0.000 0.755 69 E HN 0.595 nan 8.360 nan 0.000 0.449 70 S N 1.725 117.410 115.700 -0.024 0.000 2.570 70 S HA -0.278 4.193 4.470 0.001 0.000 0.328 70 S C 1.857 176.443 174.600 -0.024 0.000 1.282 70 S CA 2.127 60.312 58.200 -0.025 0.000 1.204 70 S CB -0.851 62.330 63.200 -0.033 0.000 1.271 70 S HN 0.228 nan 8.310 nan 0.000 0.449 71 L N 1.244 122.450 121.223 -0.028 0.000 2.599 71 L HA 0.210 4.550 4.340 0.001 0.000 0.230 71 L C 2.083 178.948 176.870 -0.007 0.000 1.141 71 L CA 0.018 54.845 54.840 -0.022 0.000 0.877 71 L CB -0.387 41.652 42.059 -0.032 0.000 1.009 71 L HN 0.284 nan 8.230 nan 0.000 0.447 72 L N 0.219 121.438 121.223 -0.007 0.000 1.990 72 L HA -0.301 4.039 4.340 0.001 0.000 0.213 72 L C 2.008 178.883 176.870 0.008 0.000 1.072 72 L CA 2.051 56.891 54.840 -0.000 0.000 0.755 72 L CB -0.120 41.936 42.059 -0.006 0.000 0.889 72 L HN 0.400 nan 8.230 nan 0.000 0.432 73 D N 0.130 120.533 120.400 0.005 0.000 2.097 73 D HA -0.173 4.467 4.640 0.001 0.000 0.195 73 D C 2.169 178.480 176.300 0.019 0.000 0.989 73 D CA 1.312 55.317 54.000 0.009 0.000 0.827 73 D CB -0.461 40.341 40.800 0.004 0.000 0.966 73 D HN 0.451 nan 8.370 nan 0.000 0.456 74 A N 1.173 124.001 122.820 0.014 0.000 1.873 74 A HA -0.196 4.125 4.320 0.001 0.000 0.218 74 A C 2.168 179.788 177.584 0.061 0.000 1.193 74 A CA 1.348 53.398 52.037 0.022 0.000 0.629 74 A CB -1.046 17.953 19.000 -0.002 0.000 0.826 74 A HN 0.303 nan 8.150 nan 0.000 0.447 75 L N -0.488 120.769 121.223 0.057 0.000 1.989 75 L HA -0.196 4.144 4.340 0.001 0.000 0.211 75 L C 2.671 179.594 176.870 0.088 0.000 1.071 75 L CA 2.592 57.488 54.840 0.093 0.000 0.749 75 L CB -1.008 41.084 42.059 0.056 0.000 0.890 75 L HN 0.491 nan 8.230 nan 0.000 0.431 76 T N -0.469 114.114 114.554 0.048 0.000 2.665 76 T HA -0.257 4.094 4.350 0.001 0.000 0.268 76 T C 1.654 176.371 174.700 0.028 0.000 1.035 76 T CA 1.909 64.026 62.100 0.028 0.000 1.151 76 T CB -0.273 68.603 68.868 0.015 0.000 0.862 76 T HN 0.308 nan 8.240 nan 0.000 0.438 77 E N -0.187 120.040 120.200 0.044 0.000 2.106 77 E HA -0.089 4.262 4.350 0.001 0.000 0.192 77 E C 1.990 178.637 176.600 0.078 0.000 0.984 77 E CA 0.768 57.196 56.400 0.045 0.000 0.806 77 E CB -0.287 29.436 29.700 0.039 0.000 0.750 77 E HN 0.604 nan 8.360 nan 0.000 0.458 78 H N -0.216 118.856 119.070 0.005 0.000 2.353 78 H HA -0.038 4.519 4.556 0.001 0.000 0.300 78 H C 1.779 177.118 175.328 0.018 0.000 1.090 78 H CA 1.537 57.589 56.048 0.007 0.000 1.327 78 H CB -0.282 29.481 29.762 0.002 0.000 1.383 78 H HN 0.020 nan 8.280 nan 0.000 0.508 79 V N 1.171 121.001 119.914 -0.140 0.000 2.307 79 V HA -0.240 3.880 4.120 0.001 0.000 0.245 79 V C 2.274 178.331 176.094 -0.060 0.000 1.045 79 V CA 2.274 64.486 62.300 -0.147 0.000 1.024 79 V CB -0.392 31.421 31.823 -0.017 0.000 0.651 79 V HN 0.473 nan 8.190 nan 0.000 0.449 80 K N 0.682 121.060 120.400 -0.036 0.000 2.160 80 K HA -0.186 4.134 4.320 0.001 0.000 0.206 80 K C 2.244 178.838 176.600 -0.011 0.000 1.047 80 K CA 1.535 57.807 56.287 -0.025 0.000 0.930 80 K CB -0.480 32.007 32.500 -0.022 0.000 0.720 80 K HN 0.487 nan 8.250 nan 0.000 0.450 81 A N 2.299 125.107 122.820 -0.021 0.000 1.858 81 A HA -0.170 4.150 4.320 0.001 0.000 0.216 81 A C 1.187 178.752 177.584 -0.032 0.000 1.190 81 A CA 1.731 53.763 52.037 -0.008 0.000 0.617 81 A CB -0.450 18.571 19.000 0.035 0.000 0.827 81 A HN 0.406 nan 8.150 nan 0.000 0.443 82 N N -0.836 117.805 118.700 -0.098 0.000 2.380 82 N HA 0.141 4.881 4.740 0.001 0.000 0.255 82 N C -0.402 175.046 175.510 -0.104 0.000 1.158 82 N CA -0.045 52.938 53.050 -0.111 0.000 0.878 82 N CB 0.400 38.778 38.487 -0.181 0.000 1.138 82 N HN 0.480 nan 8.380 nan 0.000 0.509 83 H N 0.738 119.715 119.070 -0.154 0.000 2.609 83 H HA 0.125 4.682 4.556 0.001 0.000 0.344 83 H C 0.392 175.612 175.328 -0.179 0.000 1.040 83 H CA -0.674 55.259 56.048 -0.192 0.000 1.216 83 H CB 1.456 31.108 29.762 -0.183 0.000 1.529 83 H HN 0.251 nan 8.280 nan 0.000 0.519 84 E N 3.309 123.506 120.200 -0.004 0.000 2.274 84 E HA -0.060 4.291 4.350 0.001 0.000 0.194 84 E C -0.426 176.242 176.600 0.115 0.000 0.996 84 E CA 0.760 57.155 56.400 -0.009 0.000 0.840 84 E CB -0.151 29.480 29.700 -0.115 0.000 0.772 84 E HN 0.264 nan 8.360 nan 0.000 0.491 85 Y N 2.089 122.543 120.300 0.257 0.000 2.336 85 Y HA 0.132 4.683 4.550 0.001 0.000 0.331 85 Y C 1.073 176.914 175.900 -0.098 0.000 1.211 85 Y CA -1.258 56.832 58.100 -0.016 0.000 1.346 85 Y CB 0.420 38.788 38.460 -0.153 0.000 1.271 85 Y HN 0.091 nan 8.280 nan 0.000 0.538 86 D N -0.307 120.132 120.400 0.066 0.000 2.328 86 D HA 0.074 4.714 4.640 0.001 0.000 0.221 86 D C -0.326 175.957 176.300 -0.029 0.000 1.072 86 D CA 0.442 54.448 54.000 0.009 0.000 0.850 86 D CB 0.293 41.106 40.800 0.023 0.000 0.922 86 D HN 0.256 nan 8.370 nan 0.000 0.516 87 V N 1.526 121.401 119.914 -0.065 0.000 2.570 87 V HA 0.194 4.314 4.120 0.001 0.000 0.271 87 V C -2.522 173.489 176.094 -0.139 0.000 1.005 87 V CA -1.291 60.955 62.300 -0.091 0.000 1.111 87 V CB 0.787 32.563 31.823 -0.078 0.000 1.259 87 V HN -0.095 nan 8.190 nan 0.000 0.571 88 P HA 0.060 nan 4.420 nan 0.000 0.266 88 P C 0.183 177.410 177.300 -0.121 0.000 1.195 88 P CA 0.138 63.075 63.100 -0.272 0.000 0.768 88 P CB 0.659 32.024 31.700 -0.558 0.000 0.838 89 E N 2.214 122.378 120.200 -0.060 0.000 2.292 89 E HA 0.195 4.546 4.350 0.001 0.000 0.265 89 E C -0.996 175.617 176.600 0.021 0.000 1.093 89 E CA -0.319 56.072 56.400 -0.016 0.000 0.922 89 E CB 0.179 29.881 29.700 0.004 0.000 1.001 89 E HN 0.222 nan 8.360 nan 0.000 0.444 90 V N 7.011 126.934 119.914 0.015 0.000 2.482 90 V HA 0.524 4.644 4.120 0.001 0.000 0.295 90 V C -0.663 175.451 176.094 0.033 0.000 1.026 90 V CA -0.620 61.703 62.300 0.038 0.000 0.856 90 V CB 1.119 32.957 31.823 0.025 0.000 1.001 90 V HN 0.615 nan 8.190 nan 0.000 0.424 91 I N 4.087 124.688 120.570 0.052 0.000 2.892 91 I HA 1.049 5.219 4.170 0.001 0.000 0.306 91 I C -0.524 175.579 176.117 -0.024 0.000 1.078 91 I CA -0.856 60.457 61.300 0.023 0.000 1.032 91 I CB 2.321 40.348 38.000 0.045 0.000 1.229 91 I HN 0.850 nan 8.210 nan 0.000 0.435 92 A N 5.127 127.914 122.820 -0.055 0.000 2.449 92 A HA 0.846 5.167 4.320 0.001 0.000 0.302 92 A C -1.313 176.203 177.584 -0.113 0.000 1.048 92 A CA -0.627 51.355 52.037 -0.093 0.000 0.708 92 A CB 1.733 20.703 19.000 -0.051 0.000 1.274 92 A HN 0.721 nan 8.150 nan 0.000 0.410 93 L N 2.537 123.665 121.223 -0.158 0.000 2.362 93 L HA 0.583 4.923 4.340 0.001 0.000 0.271 93 L C -2.330 174.490 176.870 -0.084 0.000 1.002 93 L CA -2.052 52.712 54.840 -0.126 0.000 0.818 93 L CB 2.522 44.472 42.059 -0.183 0.000 1.298 93 L HN 0.477 nan 8.230 nan 0.000 0.420 94 P HA 0.231 nan 4.420 nan 0.000 0.281 94 P C -0.440 176.848 177.300 -0.021 0.000 1.286 94 P CA -0.052 63.029 63.100 -0.031 0.000 0.772 94 P CB 0.619 32.307 31.700 -0.020 0.000 0.862 95 I N 3.817 124.381 120.570 -0.010 0.000 2.634 95 I HA 0.111 4.281 4.170 0.001 0.000 0.284 95 I C 1.365 177.490 176.117 0.013 0.000 1.124 95 I CA 0.521 61.828 61.300 0.010 0.000 1.417 95 I CB 0.331 38.351 38.000 0.033 0.000 1.396 95 I HN 0.277 nan 8.210 nan 0.000 0.571 96 K N 4.122 124.533 120.400 0.018 0.000 3.394 96 K HA 0.420 4.741 4.320 0.001 0.000 0.166 96 K C -0.666 175.946 176.600 0.021 0.000 1.063 96 K CA -0.315 55.982 56.287 0.015 0.000 0.764 96 K CB 1.092 33.597 32.500 0.008 0.000 0.870 96 K HN 0.964 nan 8.250 nan 0.000 0.556 97 G N -0.359 108.460 108.800 0.031 0.000 2.335 97 G HA2 0.355 4.315 3.960 0.001 0.000 0.592 97 G HA3 0.355 4.315 3.960 0.001 0.000 0.592 97 G C -0.446 174.484 174.900 0.049 0.000 1.442 97 G CA -0.354 44.767 45.100 0.034 0.000 0.976 97 G HN 0.574 nan 8.290 nan 0.000 0.652 98 G N -0.249 108.582 108.800 0.051 0.000 2.339 98 G HA2 0.466 4.426 3.960 0.001 0.000 0.275 98 G HA3 0.466 4.426 3.960 0.001 0.000 0.275 98 G C -0.670 174.272 174.900 0.071 0.000 1.323 98 G CA 0.153 45.290 45.100 0.061 0.000 0.927 98 G HN 1.705 nan 8.290 nan 0.000 0.486 99 N N 1.117 119.870 118.700 0.089 0.000 2.394 99 N HA 0.130 4.870 4.740 0.001 0.000 0.288 99 N C 1.823 177.419 175.510 0.143 0.000 1.272 99 N CA 0.248 53.362 53.050 0.107 0.000 1.004 99 N CB 0.322 38.883 38.487 0.124 0.000 1.393 99 N HN 0.612 nan 8.380 nan 0.000 0.488 100 L N 3.116 124.397 121.223 0.095 0.000 2.030 100 L HA -0.349 3.992 4.340 0.001 0.000 0.222 100 L C 2.102 179.034 176.870 0.102 0.000 1.082 100 L CA 1.778 56.668 54.840 0.083 0.000 0.785 100 L CB -0.216 41.877 42.059 0.056 0.000 0.895 100 L HN 0.493 nan 8.230 nan 0.000 0.439 101 K N -1.011 119.452 120.400 0.105 0.000 2.015 101 K HA -0.316 4.005 4.320 0.001 0.000 0.216 101 K C 1.984 178.698 176.600 0.190 0.000 1.052 101 K CA 2.408 58.768 56.287 0.122 0.000 0.937 101 K CB -0.799 31.762 32.500 0.102 0.000 0.719 101 K HN 0.425 nan 8.250 nan 0.000 0.446 102 Y N 0.689 121.058 120.300 0.116 0.000 2.165 102 Y HA -0.204 4.347 4.550 0.001 0.000 0.286 102 Y C 1.647 177.686 175.900 0.232 0.000 1.155 102 Y CA 1.838 60.059 58.100 0.203 0.000 1.164 102 Y CB -0.204 38.347 38.460 0.153 0.000 0.978 102 Y HN 0.044 nan 8.280 nan 0.000 0.513 103 L N -0.021 121.308 121.223 0.177 0.000 2.127 103 L HA -0.229 4.112 4.340 0.001 0.000 0.211 103 L C 2.324 179.183 176.870 -0.019 0.000 1.089 103 L CA 1.752 56.624 54.840 0.053 0.000 0.757 103 L CB -0.536 41.577 42.059 0.090 0.000 0.899 103 L HN 0.292 nan 8.230 nan 0.000 0.434 104 E N -0.885 119.336 120.200 0.034 0.000 2.028 104 E HA -0.274 4.076 4.350 0.001 0.000 0.191 104 E C 1.899 178.503 176.600 0.007 0.000 0.988 104 E CA 1.513 57.926 56.400 0.022 0.000 0.799 104 E CB -0.363 29.372 29.700 0.058 0.000 0.755 104 E HN 0.510 nan 8.360 nan 0.000 0.447 105 W N 2.338 123.563 121.300 -0.125 0.000 2.331 105 W HA -0.203 4.457 4.660 0.001 0.000 0.291 105 W C 1.837 178.216 176.519 -0.233 0.000 1.214 105 W CA 1.270 58.517 57.345 -0.163 0.000 1.228 105 W CB -0.323 29.029 29.460 -0.180 0.000 1.135 105 W HN 0.032 nan 8.180 nan 0.000 0.537 106 L N 0.984 121.918 121.223 -0.482 0.000 1.961 106 L HA -0.248 4.092 4.340 0.001 0.000 0.209 106 L C 2.859 179.435 176.870 -0.490 0.000 1.075 106 L CA 2.039 56.473 54.840 -0.677 0.000 0.749 106 L CB -1.032 40.761 42.059 -0.444 0.000 0.890 106 L HN -0.182 nan 8.230 nan 0.000 0.433 107 K N 0.893 121.125 120.400 -0.279 0.000 2.056 107 K HA -0.319 4.001 4.320 0.001 0.000 0.225 107 K C 1.501 177.977 176.600 -0.208 0.000 1.053 107 K CA 2.589 58.762 56.287 -0.189 0.000 0.966 107 K CB -1.046 31.387 32.500 -0.112 0.000 0.735 107 K HN 0.571 nan 8.250 nan 0.000 0.455 108 N N 0.120 118.696 118.700 -0.207 0.000 2.627 108 N HA -0.041 4.700 4.740 0.001 0.000 0.196 108 N C 0.385 175.752 175.510 -0.239 0.000 1.268 108 N CA 0.076 53.025 53.050 -0.167 0.000 0.904 108 N CB 0.119 38.560 38.487 -0.078 0.000 1.016 108 N HN 0.105 nan 8.380 nan 0.000 0.448 109 S N -0.778 114.693 115.700 -0.382 0.000 2.733 109 S HA 0.051 4.522 4.470 0.001 0.000 0.247 109 S C 0.389 174.816 174.600 -0.289 0.000 1.043 109 S CA -0.285 57.667 58.200 -0.413 0.000 1.066 109 S CB 0.834 63.530 63.200 -0.841 0.000 1.045 109 S HN 0.323 nan 8.310 nan 0.000 0.586 110 T N 0.334 114.743 114.554 -0.241 0.000 2.926 110 T HA 0.678 5.028 4.350 0.001 0.000 0.289 110 T C -0.082 174.544 174.700 -0.123 0.000 1.054 110 T CA -1.024 60.971 62.100 -0.175 0.000 1.015 110 T CB 1.567 70.326 68.868 -0.181 0.000 1.167 110 T HN -0.014 nan 8.240 nan 0.000 0.526 111 R N 0.222 120.663 120.500 -0.098 0.000 2.783 111 R HA 0.408 4.748 4.340 0.001 0.000 0.276 111 R C 1.020 177.280 176.300 -0.067 0.000 1.223 111 R CA -0.437 55.618 56.100 -0.075 0.000 1.173 111 R CB 0.132 30.392 30.300 -0.067 0.000 1.157 111 R HN 0.673 nan 8.270 nan 0.000 0.600 112 E N -0.104 120.064 120.200 -0.053 0.000 2.065 112 E HA 0.114 4.464 4.350 0.001 0.000 0.191 112 E C 0.045 176.622 176.600 -0.038 0.000 0.960 112 E CA 0.928 57.301 56.400 -0.044 0.000 0.824 112 E CB 0.252 29.931 29.700 -0.036 0.000 0.793 112 E HN 0.401 nan 8.360 nan 0.000 0.459 113 S N 0.000 115.679 115.700 -0.035 0.000 2.498 113 S HA 0.000 4.470 4.470 0.001 0.000 0.327 113 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 113 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517