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 2dpz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.649 174.600 0.082 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 2 L N 0.913 122.209 121.223 0.122 0.000 2.275 2 L HA 0.221 4.562 4.340 0.000 0.000 0.215 2 L C 1.937 178.913 176.870 0.176 0.000 1.119 2 L CA 1.270 56.236 54.840 0.211 0.000 0.790 2 L CB -0.947 41.216 42.059 0.174 0.000 0.919 2 L HN 0.796 nan 8.230 nan 0.000 0.443 3 L N -0.717 120.564 121.223 0.096 0.000 2.131 3 L HA -0.102 4.238 4.340 0.000 0.000 0.206 3 L C 2.264 179.184 176.870 0.083 0.000 1.087 3 L CA 1.282 56.165 54.840 0.071 0.000 0.767 3 L CB -0.641 41.438 42.059 0.033 0.000 0.917 3 L HN 0.467 nan 8.230 nan 0.000 0.441 4 E N -1.618 118.619 120.200 0.063 0.000 2.299 4 E HA -0.182 4.168 4.350 0.000 0.000 0.193 4 E C 1.999 178.746 176.600 0.245 0.000 0.998 4 E CA 0.320 56.782 56.400 0.105 0.000 0.851 4 E CB -0.265 29.414 29.700 -0.035 0.000 0.795 4 E HN 0.185 nan 8.360 nan 0.000 0.492 5 F N 2.607 122.614 119.950 0.095 0.000 2.186 5 F HA 0.085 4.612 4.527 -0.001 0.000 0.299 5 F C 2.135 177.983 175.800 0.079 0.000 1.090 5 F CA 1.353 59.425 58.000 0.120 0.000 1.307 5 F CB -0.752 38.344 39.000 0.161 0.000 1.019 5 F HN 0.006 nan 8.300 nan 0.000 0.489 6 G N 0.048 108.907 108.800 0.100 0.000 2.440 6 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 6 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 6 G C 1.792 176.693 174.900 0.002 0.000 1.154 6 G CA 0.958 46.041 45.100 -0.028 0.000 0.767 6 G HN 0.430 nan 8.290 nan 0.000 0.552 7 K N -0.403 120.044 120.400 0.078 0.000 2.167 7 K HA 0.157 4.477 4.320 0.000 0.000 0.203 7 K C 2.389 179.066 176.600 0.128 0.000 1.052 7 K CA 0.752 57.098 56.287 0.097 0.000 0.956 7 K CB -0.219 32.352 32.500 0.119 0.000 0.735 7 K HN 0.322 nan 8.250 nan 0.000 0.451 8 M N 0.859 120.555 119.600 0.160 0.000 2.086 8 M HA -0.147 4.333 4.480 0.000 0.000 0.261 8 M C 1.829 178.153 176.300 0.039 0.000 1.067 8 M CA 1.576 56.947 55.300 0.119 0.000 1.116 8 M CB -0.074 32.569 32.600 0.072 0.000 1.348 8 M HN 0.187 nan 8.290 nan 0.000 0.407 9 I N 0.201 120.743 120.570 -0.046 0.000 2.127 9 I HA -0.328 3.842 4.170 0.000 0.000 0.241 9 I C 2.345 178.430 176.117 -0.053 0.000 1.075 9 I CA 1.014 62.240 61.300 -0.122 0.000 1.334 9 I CB -0.587 37.213 38.000 -0.334 0.000 1.040 9 I HN 0.374 nan 8.210 nan 0.000 0.405 10 L N 1.081 122.287 121.223 -0.028 0.000 2.012 10 L HA -0.249 4.091 4.340 0.000 0.000 0.210 10 L C 2.380 179.259 176.870 0.015 0.000 1.073 10 L CA 1.947 56.786 54.840 -0.002 0.000 0.748 10 L CB -0.729 41.334 42.059 0.008 0.000 0.891 10 L HN 0.239 nan 8.230 nan 0.000 0.431 11 E N -0.865 119.359 120.200 0.039 0.000 2.110 11 E HA -0.209 4.141 4.350 0.000 0.000 0.193 11 E C 2.037 178.661 176.600 0.040 0.000 0.988 11 E CA 1.235 57.667 56.400 0.053 0.000 0.804 11 E CB -0.143 29.615 29.700 0.096 0.000 0.745 11 E HN 0.555 nan 8.360 nan 0.000 0.458 12 E N -0.135 120.084 120.200 0.032 0.000 2.072 12 E HA -0.098 4.252 4.350 0.000 0.000 0.190 12 E C 2.261 178.872 176.600 0.020 0.000 0.982 12 E CA 1.786 58.202 56.400 0.026 0.000 0.803 12 E CB 0.034 29.748 29.700 0.024 0.000 0.755 12 E HN 0.388 nan 8.360 nan 0.000 0.453 13 T N -3.072 111.488 114.554 0.010 0.000 2.990 13 T HA 0.390 4.740 4.350 0.000 0.000 0.249 13 T C 1.012 175.702 174.700 -0.017 0.000 1.039 13 T CA 0.604 62.706 62.100 0.004 0.000 1.036 13 T CB 0.802 69.680 68.868 0.016 0.000 0.994 13 T HN 0.290 nan 8.240 nan 0.000 0.489 17 L N 2.362 123.560 121.223 -0.042 0.000 2.410 17 L HA 0.166 4.506 4.340 0.000 0.000 0.273 17 L C 1.579 178.452 176.870 0.004 0.000 1.152 17 L CA 0.128 54.959 54.840 -0.016 0.000 0.855 17 L CB 1.021 43.071 42.059 -0.014 0.000 1.129 17 L HN 1.012 nan 8.230 nan 0.000 0.463 18 A N 5.336 128.163 122.820 0.013 0.000 1.892 18 A HA -0.071 4.249 4.320 0.000 0.000 0.218 18 A C 0.966 178.581 177.584 0.052 0.000 1.188 18 A CA 1.154 53.207 52.037 0.026 0.000 0.631 18 A CB -0.303 18.665 19.000 -0.053 0.000 0.822 18 A HN 0.502 nan 8.150 nan 0.000 0.447 19 I N 0.050 120.643 120.570 0.039 0.000 2.321 19 I HA 0.262 4.432 4.170 0.000 0.000 0.291 19 I C -2.105 174.028 176.117 0.026 0.000 0.998 19 I CA -1.725 59.603 61.300 0.048 0.000 1.227 19 I CB 1.122 39.155 38.000 0.054 0.000 1.368 19 I HN 0.113 nan 8.210 nan 0.000 0.466 20 P HA 0.199 nan 4.420 nan 0.000 0.275 20 P C 1.185 178.501 177.300 0.026 0.000 1.310 20 P CA 0.127 63.251 63.100 0.041 0.000 0.904 20 P CB 0.755 32.480 31.700 0.042 0.000 1.381 21 S N -0.516 115.152 115.700 -0.053 0.000 2.383 21 S HA -0.117 4.353 4.470 0.000 0.000 0.229 21 S C 0.762 175.181 174.600 -0.300 0.000 1.030 21 S CA 1.288 59.364 58.200 -0.206 0.000 1.002 21 S CB -0.630 62.273 63.200 -0.495 0.000 0.829 21 S HN 0.317 nan 8.310 nan 0.000 0.467 22 Y N -0.048 120.228 120.300 -0.039 0.000 2.641 22 Y HA 0.245 4.794 4.550 -0.002 0.000 0.248 22 Y C 1.784 177.713 175.900 0.048 0.000 1.170 22 Y CA -0.145 57.900 58.100 -0.092 0.000 1.201 22 Y CB 0.451 38.675 38.460 -0.395 0.000 1.232 22 Y HN 0.238 nan 8.280 nan 0.000 0.537 23 S N -1.368 114.448 115.700 0.194 0.000 2.524 23 S HA 0.060 4.530 4.470 0.000 0.000 0.215 23 S C 0.877 175.614 174.600 0.229 0.000 0.986 23 S CA 0.339 58.664 58.200 0.208 0.000 0.911 23 S CB -0.029 63.270 63.200 0.165 0.000 0.805 23 S HN 0.184 nan 8.310 nan 0.000 0.501 24 S N -0.187 115.647 115.700 0.223 0.000 2.828 24 S HA 0.355 4.825 4.470 0.000 0.000 0.240 24 S C -0.880 173.851 174.600 0.219 0.000 0.912 24 S CA -0.699 57.622 58.200 0.202 0.000 1.100 24 S CB -0.653 62.630 63.200 0.138 0.000 1.271 24 S HN 0.390 nan 8.310 nan 0.000 0.476 25 Y N 2.344 122.712 120.300 0.115 0.000 2.330 25 Y HA 0.596 5.146 4.550 0.001 0.000 0.336 25 Y C 1.106 177.033 175.900 0.045 0.000 1.036 25 Y CA 1.063 59.201 58.100 0.063 0.000 1.125 25 Y CB 0.876 39.352 38.460 0.028 0.000 1.194 25 Y HN 0.727 nan 8.280 nan 0.000 0.469 26 G N 3.018 111.668 108.800 -0.249 0.000 2.614 26 G HA2 -0.360 3.600 3.960 0.000 0.000 0.303 26 G HA3 -0.360 3.600 3.960 0.000 0.000 0.303 26 G C 0.815 175.680 174.900 -0.058 0.000 1.270 26 G CA 0.392 45.279 45.100 -0.356 0.000 0.988 26 G HN 0.852 nan 8.290 nan 0.000 0.551 27 c N -1.715 116.864 118.600 -0.035 0.000 2.791 27 c HA 0.473 5.043 4.570 0.000 0.000 0.288 27 c C 1.840 175.804 174.090 -0.210 0.000 1.271 27 c CA 1.163 57.445 56.329 -0.077 0.000 1.726 27 c CB -0.749 41.681 42.510 -0.133 0.000 2.145 27 c HN 0.499 nan 8.230 nan 0.000 0.572 28 Y N -1.267 119.157 120.300 0.207 0.000 2.471 28 Y HA 0.283 4.832 4.550 -0.001 0.000 0.249 28 Y C 1.070 177.143 175.900 0.288 0.000 1.116 28 Y CA -0.402 57.857 58.100 0.265 0.000 1.240 28 Y CB -0.001 38.638 38.460 0.299 0.000 1.251 28 Y HN 0.111 nan 8.280 nan 0.000 0.527 29 c N 1.493 120.344 118.600 0.418 0.000 2.373 29 c HA 0.633 5.203 4.570 0.000 0.000 0.354 29 c C 1.484 175.788 174.090 0.358 0.000 1.249 29 c CA 0.564 57.135 56.329 0.404 0.000 1.784 29 c CB -0.235 42.531 42.510 0.427 0.000 2.408 29 c HN 0.934 nan 8.230 nan 0.000 0.542 30 G N 2.814 111.821 108.800 0.347 0.000 3.700 30 G HA2 -0.216 3.744 3.960 0.000 0.000 0.211 30 G HA3 -0.216 3.744 3.960 0.000 0.000 0.211 30 G C -0.304 174.816 174.900 0.366 0.000 1.777 30 G CA 0.173 45.472 45.100 0.332 0.000 1.460 30 G HN 0.714 nan 8.290 nan 0.000 0.615 31 W N 2.154 123.545 121.300 0.151 0.000 2.664 31 W HA 0.565 5.224 4.660 -0.001 0.000 0.314 31 W C -0.073 176.495 176.519 0.082 0.000 1.010 31 W CA -0.186 57.229 57.345 0.117 0.000 1.306 31 W CB 1.357 30.874 29.460 0.095 0.000 1.254 31 W HN 0.909 nan 8.180 nan 0.000 0.404 32 G N 1.525 110.620 108.800 0.492 0.000 2.731 32 G HA2 0.504 4.464 3.960 0.000 0.000 0.298 32 G HA3 0.504 4.464 3.960 0.000 0.000 0.298 32 G C -0.212 174.802 174.900 0.190 0.000 1.424 32 G CA -0.117 45.144 45.100 0.268 0.000 1.029 32 G HN 0.662 nan 8.290 nan 0.000 0.518 33 G N 0.198 109.048 108.800 0.083 0.000 2.695 33 G HA2 0.469 4.429 3.960 0.000 0.000 0.205 33 G HA3 0.469 4.429 3.960 0.000 0.000 0.205 33 G C 0.416 175.384 174.900 0.113 0.000 1.068 33 G CA 0.484 45.674 45.100 0.150 0.000 0.842 33 G HN 0.897 nan 8.290 nan 0.000 0.628 34 K N -1.764 118.578 120.400 -0.097 0.000 2.614 34 K HA 0.639 4.959 4.320 0.000 0.000 0.293 34 K C 0.052 176.647 176.600 -0.008 0.000 1.045 34 K CA -0.310 56.022 56.287 0.076 0.000 0.880 34 K CB 1.154 33.715 32.500 0.102 0.000 1.552 34 K HN 1.218 nan 8.250 nan 0.000 0.404 35 G N -0.142 108.744 108.800 0.144 0.000 2.660 35 G HA2 -0.080 3.881 3.960 0.000 0.000 0.247 35 G HA3 -0.080 3.881 3.960 0.000 0.000 0.247 35 G C -1.076 173.931 174.900 0.179 0.000 1.328 35 G CA -0.404 44.761 45.100 0.109 0.000 0.884 35 G HN 0.689 nan 8.290 nan 0.000 0.531 36 T N 3.225 117.824 114.554 0.074 0.000 2.806 36 T HA 0.591 4.942 4.350 0.000 0.000 0.290 36 T C -2.211 172.497 174.700 0.013 0.000 0.966 36 T CA -0.484 61.610 62.100 -0.009 0.000 1.060 36 T CB 1.564 70.403 68.868 -0.048 0.000 0.927 36 T HN 0.501 nan 8.240 nan 0.000 0.485 37 P HA 0.134 nan 4.420 nan 0.000 0.264 37 P C 0.719 177.931 177.300 -0.147 0.000 1.193 37 P CA -0.333 62.748 63.100 -0.033 0.000 0.763 37 P CB 0.604 32.207 31.700 -0.161 0.000 0.810 38 K N 1.883 122.115 120.400 -0.279 0.000 2.155 38 K HA -0.027 4.293 4.320 0.000 0.000 0.203 38 K C 0.695 177.033 176.600 -0.437 0.000 1.052 38 K CA 1.523 57.496 56.287 -0.523 0.000 0.948 38 K CB -0.349 31.430 32.500 -1.200 0.000 0.728 38 K HN 0.685 nan 8.250 nan 0.000 0.448 39 D N -3.493 116.732 120.400 -0.292 0.000 2.713 39 D HA 0.222 4.862 4.640 0.000 0.000 0.306 39 D C 0.611 176.901 176.300 -0.016 0.000 1.299 39 D CA -0.001 53.926 54.000 -0.122 0.000 0.823 39 D CB 0.221 40.974 40.800 -0.078 0.000 1.353 39 D HN -0.147 nan 8.370 nan 0.000 0.447 40 A N 0.082 122.920 122.820 0.031 0.000 1.884 40 A HA -0.209 4.111 4.320 0.000 0.000 0.219 40 A C 1.995 179.643 177.584 0.106 0.000 1.197 40 A CA 3.166 55.238 52.037 0.058 0.000 0.637 40 A CB -1.549 17.493 19.000 0.069 0.000 0.827 40 A HN 0.658 nan 8.150 nan 0.000 0.450 41 T N -0.574 114.067 114.554 0.146 0.000 2.720 41 T HA -0.154 4.196 4.350 0.000 0.000 0.268 41 T C 1.705 176.552 174.700 0.245 0.000 1.037 41 T CA 1.717 63.944 62.100 0.211 0.000 1.144 41 T CB -0.415 68.477 68.868 0.039 0.000 0.864 41 T HN 0.575 nan 8.240 nan 0.000 0.444 42 D N 0.515 121.040 120.400 0.207 0.000 2.219 42 D HA -0.009 4.631 4.640 0.000 0.000 0.205 42 D C 2.308 178.725 176.300 0.194 0.000 0.970 42 D CA 0.721 54.869 54.000 0.247 0.000 0.851 42 D CB -0.010 40.871 40.800 0.135 0.000 0.943 42 D HN 0.273 nan 8.370 nan 0.000 0.488 43 R N -0.654 119.910 120.500 0.108 0.000 2.115 43 R HA -0.007 4.333 4.340 0.000 0.000 0.226 43 R C 2.480 178.849 176.300 0.115 0.000 1.100 43 R CA 0.834 56.977 56.100 0.072 0.000 0.980 43 R CB -0.360 29.945 30.300 0.009 0.000 0.875 43 R HN 0.281 nan 8.270 nan 0.000 0.445 44 c N -0.077 118.584 118.600 0.101 0.000 2.413 44 c HA -0.161 4.409 4.570 0.000 0.000 0.276 44 c C 2.871 176.973 174.090 0.021 0.000 1.248 44 c CA 0.298 56.622 56.329 -0.008 0.000 1.742 44 c CB -0.891 41.537 42.510 -0.137 0.000 2.017 44 c HN 0.601 nan 8.230 nan 0.000 0.481 45 c N -0.105 118.616 118.600 0.202 0.000 2.440 45 c HA -0.098 4.472 4.570 0.000 0.000 0.278 45 c C 2.432 176.648 174.090 0.209 0.000 1.295 45 c CA 0.831 57.324 56.329 0.273 0.000 1.738 45 c CB -1.638 41.124 42.510 0.420 0.000 1.987 45 c HN 0.672 nan 8.230 nan 0.000 0.492 46 F N 1.718 121.652 119.950 -0.026 0.000 2.102 46 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 46 F C 2.238 177.926 175.800 -0.186 0.000 1.105 46 F CA 1.840 59.663 58.000 -0.295 0.000 1.239 46 F CB -0.543 38.139 39.000 -0.530 0.000 0.991 46 F HN 0.026 nan 8.300 nan 0.000 0.474 47 V N 0.337 120.206 119.914 -0.074 0.000 2.407 47 V HA -0.330 3.791 4.120 0.000 0.000 0.248 47 V C 2.561 178.515 176.094 -0.234 0.000 1.055 47 V CA 2.276 64.471 62.300 -0.175 0.000 1.049 47 V CB -1.088 30.702 31.823 -0.055 0.000 0.662 47 V HN 0.526 nan 8.190 nan 0.000 0.455 48 H N 0.205 119.106 119.070 -0.281 0.000 2.352 48 H HA -0.195 4.361 4.556 0.000 0.000 0.299 48 H C 2.104 177.138 175.328 -0.490 0.000 1.097 48 H CA 2.076 57.885 56.048 -0.398 0.000 1.311 48 H CB 0.105 29.657 29.762 -0.351 0.000 1.377 48 H HN 0.418 nan 8.280 nan 0.000 0.504 49 D N -0.172 120.019 120.400 -0.348 0.000 2.144 49 D HA -0.118 4.522 4.640 0.000 0.000 0.200 49 D C 2.512 178.614 176.300 -0.329 0.000 0.978 49 D CA 0.920 54.732 54.000 -0.313 0.000 0.833 49 D CB -0.665 40.069 40.800 -0.111 0.000 0.961 49 D HN 0.359 nan 8.370 nan 0.000 0.470 50 c N 0.052 118.386 118.600 -0.443 0.000 2.425 50 c HA -0.114 4.456 4.570 0.000 0.000 0.277 50 c C 3.008 176.947 174.090 -0.252 0.000 1.280 50 c CA 0.016 56.119 56.329 -0.376 0.000 1.744 50 c CB -0.944 41.280 42.510 -0.476 0.000 1.989 50 c HN 0.486 nan 8.230 nan 0.000 0.491 51 c N -0.069 118.357 118.600 -0.290 0.000 2.432 51 c HA -0.133 4.437 4.570 0.000 0.000 0.277 51 c C 2.671 176.694 174.090 -0.112 0.000 1.249 51 c CA 1.030 57.226 56.329 -0.222 0.000 1.725 51 c CB -1.491 40.849 42.510 -0.282 0.000 2.028 51 c HN 0.646 nan 8.230 nan 0.000 0.477 52 Y N 1.249 121.350 120.300 -0.331 0.000 2.224 52 Y HA 0.004 4.553 4.550 -0.001 0.000 0.289 52 Y C 2.733 178.525 175.900 -0.179 0.000 1.146 52 Y CA 1.361 59.303 58.100 -0.264 0.000 1.182 52 Y CB -1.571 36.723 38.460 -0.276 0.000 0.983 52 Y HN 0.449 nan 8.280 nan 0.000 0.524 53 G N -0.151 108.644 108.800 -0.008 0.000 2.470 53 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 53 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 53 G C 1.468 176.338 174.900 -0.051 0.000 1.121 53 G CA 0.701 45.776 45.100 -0.041 0.000 0.766 53 G HN 0.317 nan 8.290 nan 0.000 0.553 54 N N 0.221 118.885 118.700 -0.060 0.000 2.521 54 N HA 0.044 4.784 4.740 0.000 0.000 0.188 54 N C 0.477 175.956 175.510 -0.053 0.000 1.146 54 N CA 0.392 53.407 53.050 -0.058 0.000 0.893 54 N CB 0.183 38.630 38.487 -0.066 0.000 0.975 54 N HN 0.301 nan 8.380 nan 0.000 0.451 55 L N 1.144 122.335 121.223 -0.055 0.000 2.679 55 L HA 0.393 4.733 4.340 0.000 0.000 0.238 55 L C -2.318 174.511 176.870 -0.069 0.000 1.330 55 L CA -1.605 53.195 54.840 -0.066 0.000 0.935 55 L CB 1.029 43.035 42.059 -0.088 0.000 1.243 55 L HN -0.267 nan 8.230 nan 0.000 0.484 68 P HA -0.179 nan 4.420 nan 0.000 0.216 68 P C 1.405 178.567 177.300 -0.230 0.000 1.154 68 P CA 1.370 64.182 63.100 -0.480 0.000 0.865 68 P CB 0.441 31.320 31.700 -1.369 0.000 0.789 69 K N -0.466 119.844 120.400 -0.150 0.000 2.211 69 K HA -0.018 4.302 4.320 0.000 0.000 0.203 69 K C 1.957 178.553 176.600 -0.007 0.000 1.050 69 K CA 1.835 58.115 56.287 -0.012 0.000 0.945 69 K CB -0.671 31.835 32.500 0.010 0.000 0.732 69 K HN 0.322 nan 8.250 nan 0.000 0.451 70 S N -0.546 115.132 115.700 -0.036 0.000 2.549 70 S HA 0.037 4.507 4.470 0.000 0.000 0.225 70 S C 0.405 174.987 174.600 -0.030 0.000 1.039 70 S CA -0.439 57.746 58.200 -0.025 0.000 0.942 70 S CB 0.243 63.428 63.200 -0.024 0.000 0.881 70 S HN 0.023 nan 8.310 nan 0.000 0.503 71 D N 2.906 123.285 120.400 -0.035 0.000 2.348 71 D HA 0.208 4.848 4.640 0.000 0.000 0.253 71 D C -0.260 176.030 176.300 -0.016 0.000 1.161 71 D CA -0.056 53.933 54.000 -0.019 0.000 0.876 71 D CB 0.712 41.503 40.800 -0.016 0.000 1.160 71 D HN 0.265 nan 8.370 nan 0.000 0.459 72 R N 3.312 123.794 120.500 -0.030 0.000 2.404 72 R HA 0.338 4.678 4.340 0.000 0.000 0.291 72 R C -0.331 175.961 176.300 -0.013 0.000 1.025 72 R CA -0.671 55.371 56.100 -0.096 0.000 0.991 72 R CB 0.853 31.099 30.300 -0.090 0.000 1.053 72 R HN 0.467 nan 8.270 nan 0.000 0.479 73 Y N -1.035 119.300 120.300 0.057 0.000 2.659 73 Y HA 0.611 5.163 4.550 0.004 0.000 0.333 73 Y C -0.589 175.373 175.900 0.103 0.000 1.064 73 Y CA -1.509 56.630 58.100 0.066 0.000 1.141 73 Y CB 1.070 39.568 38.460 0.063 0.000 1.316 73 Y HN 0.117 nan 8.280 nan 0.000 0.509 74 K N 1.328 121.956 120.400 0.380 0.000 2.259 74 K HA 0.437 4.757 4.320 0.000 0.000 0.249 74 K C -1.642 175.192 176.600 0.391 0.000 0.942 74 K CA -0.687 55.755 56.287 0.259 0.000 0.816 74 K CB 2.328 34.893 32.500 0.109 0.000 1.155 74 K HN 0.976 nan 8.250 nan 0.000 0.428 75 Y N -1.234 119.177 120.300 0.185 0.000 2.609 75 Y HA 0.587 5.138 4.550 0.003 0.000 0.336 75 Y C -1.259 174.695 175.900 0.089 0.000 1.129 75 Y CA -1.259 56.924 58.100 0.138 0.000 1.040 75 Y CB 1.379 39.949 38.460 0.183 0.000 1.310 75 Y HN 0.550 nan 8.280 nan 0.000 0.460 76 K N 1.153 121.635 120.400 0.136 0.000 2.466 76 K HA 0.728 5.048 4.320 0.000 0.000 0.260 76 K C -1.469 175.227 176.600 0.160 0.000 1.011 76 K CA -1.346 54.955 56.287 0.023 0.000 0.871 76 K CB 2.501 35.009 32.500 0.013 0.000 1.404 76 K HN 0.747 nan 8.250 nan 0.000 0.450 77 R N 1.272 121.830 120.500 0.096 0.000 2.288 77 R HA 0.272 4.612 4.340 0.000 0.000 0.326 77 R C -0.865 175.472 176.300 0.063 0.000 0.959 77 R CA -0.860 55.307 56.100 0.111 0.000 0.834 77 R CB 1.610 31.978 30.300 0.114 0.000 1.157 77 R HN 0.339 nan 8.270 nan 0.000 0.470 78 V N 4.638 124.586 119.914 0.058 0.000 2.096 78 V HA 0.041 4.161 4.120 0.000 0.000 0.259 78 V C 0.164 176.277 176.094 0.032 0.000 1.420 78 V CA -0.222 62.100 62.300 0.038 0.000 1.336 78 V CB -0.794 31.048 31.823 0.032 0.000 1.394 78 V HN 0.856 nan 8.190 nan 0.000 0.494 79 N N 2.745 121.464 118.700 0.031 0.000 2.869 79 N HA -0.173 4.567 4.740 0.000 0.000 0.249 79 N C 1.034 176.562 175.510 0.030 0.000 1.104 79 N CA 1.627 54.692 53.050 0.026 0.000 0.760 79 N CB -1.296 37.203 38.487 0.020 0.000 1.108 79 N HN 0.972 nan 8.380 nan 0.000 0.555 80 G N -1.936 106.888 108.800 0.041 0.000 2.376 80 G HA2 -0.005 3.955 3.960 0.000 0.000 0.208 80 G HA3 -0.005 3.955 3.960 0.000 0.000 0.208 80 G C 0.254 175.182 174.900 0.046 0.000 1.032 80 G CA 0.374 45.499 45.100 0.043 0.000 0.641 80 G HN 1.222 nan 8.290 nan 0.000 0.503 81 A N 0.856 123.700 122.820 0.040 0.000 2.477 81 A HA 0.640 4.960 4.320 0.000 0.000 0.246 81 A C 0.430 178.049 177.584 0.060 0.000 1.078 81 A CA 0.168 52.227 52.037 0.035 0.000 0.770 81 A CB 0.043 19.058 19.000 0.025 0.000 1.011 81 A HN 0.779 nan 8.150 nan 0.000 0.494 82 I N 2.646 123.246 120.570 0.049 0.000 2.371 82 I HA 0.270 4.440 4.170 0.000 0.000 0.290 82 I C -0.539 175.618 176.117 0.066 0.000 1.028 82 I CA -0.146 61.200 61.300 0.076 0.000 1.345 82 I CB 1.306 39.294 38.000 -0.019 0.000 1.407 82 I HN 0.272 nan 8.210 nan 0.000 0.501 83 V N 6.152 126.143 119.914 0.127 0.000 2.407 83 V HA 0.226 4.346 4.120 0.000 0.000 0.291 83 V C -0.215 175.951 176.094 0.119 0.000 1.018 83 V CA -0.700 61.650 62.300 0.084 0.000 0.842 83 V CB 1.501 33.365 31.823 0.070 0.000 0.996 83 V HN 0.807 nan 8.190 nan 0.000 0.426 84 c N 4.642 123.274 118.600 0.053 0.000 2.576 84 c HA 0.339 4.909 4.570 0.000 0.000 0.401 84 c C 0.889 175.015 174.090 0.059 0.000 1.314 84 c CA -0.477 55.882 56.329 0.050 0.000 1.855 84 c CB -0.764 41.706 42.510 -0.067 0.000 2.537 84 c HN 0.844 nan 8.230 nan 0.000 0.578 85 E N 1.645 121.905 120.200 0.099 0.000 2.318 85 E HA 0.216 4.566 4.350 0.000 0.000 0.265 85 E C 0.180 176.811 176.600 0.052 0.000 1.069 85 E CA -0.483 55.958 56.400 0.069 0.000 0.893 85 E CB 0.868 30.613 29.700 0.074 0.000 1.076 85 E HN 0.546 nan 8.360 nan 0.000 0.414 89 T N -1.253 113.312 114.554 0.018 0.000 2.788 89 T HA 0.428 4.778 4.350 0.000 0.000 0.287 89 T C 1.712 176.409 174.700 -0.004 0.000 1.007 89 T CA 1.069 63.172 62.100 0.005 0.000 1.005 89 T CB 1.394 70.263 68.868 0.003 0.000 1.012 89 T HN 1.253 nan 8.240 nan 0.000 0.530 90 S N -0.440 115.252 115.700 -0.013 0.000 2.370 90 S HA -0.160 4.310 4.470 0.000 0.000 0.226 90 S C 2.113 176.695 174.600 -0.031 0.000 1.033 90 S CA 1.467 59.653 58.200 -0.022 0.000 1.011 90 S CB -1.071 62.114 63.200 -0.024 0.000 0.852 90 S HN 0.792 nan 8.310 nan 0.000 0.457 91 c N 1.330 119.913 118.600 -0.029 0.000 2.432 91 c HA 0.015 4.585 4.570 0.000 0.000 0.277 91 c C 2.620 176.691 174.090 -0.032 0.000 1.249 91 c CA 0.953 57.258 56.329 -0.040 0.000 1.725 91 c CB -1.461 41.024 42.510 -0.041 0.000 2.028 91 c HN 0.700 nan 8.230 nan 0.000 0.477 92 E N 0.888 121.090 120.200 0.005 0.000 2.085 92 E HA -0.190 4.160 4.350 0.000 0.000 0.194 92 E C 1.798 178.384 176.600 -0.024 0.000 0.994 92 E CA 1.193 57.627 56.400 0.057 0.000 0.801 92 E CB -0.208 29.550 29.700 0.097 0.000 0.743 92 E HN 0.606 nan 8.360 nan 0.000 0.453 93 N N 0.697 119.372 118.700 -0.041 0.000 2.142 93 N HA -0.110 4.630 4.740 0.000 0.000 0.186 93 N C 1.701 177.134 175.510 -0.127 0.000 1.023 93 N CA 1.021 54.023 53.050 -0.080 0.000 0.852 93 N CB -0.174 38.283 38.487 -0.049 0.000 0.998 93 N HN 0.134 nan 8.380 nan 0.000 0.424 94 R N 0.317 120.756 120.500 -0.102 0.000 2.090 94 R HA 0.143 4.483 4.340 0.000 0.000 0.228 94 R C 2.261 178.483 176.300 -0.131 0.000 1.110 94 R CA 0.590 56.626 56.100 -0.107 0.000 0.973 94 R CB -0.238 30.014 30.300 -0.080 0.000 0.869 94 R HN 0.214 nan 8.270 nan 0.000 0.440 95 I N 0.221 120.712 120.570 -0.132 0.000 2.142 95 I HA -0.393 3.777 4.170 0.000 0.000 0.240 95 I C 2.769 178.724 176.117 -0.270 0.000 1.078 95 I CA 1.115 62.342 61.300 -0.122 0.000 1.343 95 I CB -0.477 37.491 38.000 -0.054 0.000 1.046 95 I HN 0.312 nan 8.210 nan 0.000 0.405 96 c N 1.340 119.579 118.600 -0.603 0.000 2.391 96 c HA -0.204 4.366 4.570 0.000 0.000 0.276 96 c C 2.854 176.653 174.090 -0.486 0.000 1.217 96 c CA 1.435 57.145 56.329 -1.031 0.000 1.766 96 c CB -1.028 40.850 42.510 -1.052 0.000 2.046 96 c HN 0.462 nan 8.230 nan 0.000 0.475 97 E N -0.267 119.754 120.200 -0.299 0.000 2.110 97 E HA -0.165 4.185 4.350 0.000 0.000 0.193 97 E C 2.288 178.782 176.600 -0.177 0.000 0.988 97 E CA 1.564 57.844 56.400 -0.200 0.000 0.804 97 E CB -0.741 28.873 29.700 -0.143 0.000 0.745 97 E HN 0.780 nan 8.360 nan 0.000 0.458 98 c N 1.385 119.884 118.600 -0.167 0.000 2.413 98 c HA -0.139 4.431 4.570 0.000 0.000 0.276 98 c C 2.268 176.272 174.090 -0.143 0.000 1.248 98 c CA 0.742 56.972 56.329 -0.165 0.000 1.742 98 c CB -0.761 41.648 42.510 -0.167 0.000 2.017 98 c HN 0.392 nan 8.230 nan 0.000 0.481 99 D N 0.444 120.734 120.400 -0.184 0.000 2.103 99 D HA -0.104 4.536 4.640 0.000 0.000 0.199 99 D C 2.138 178.345 176.300 -0.154 0.000 0.978 99 D CA 0.978 54.796 54.000 -0.303 0.000 0.829 99 D CB -0.531 40.127 40.800 -0.236 0.000 0.981 99 D HN 0.534 nan 8.370 nan 0.000 0.464 100 K N 0.978 121.272 120.400 -0.177 0.000 2.044 100 K HA -0.190 4.130 4.320 0.000 0.000 0.210 100 K C 2.006 178.530 176.600 -0.127 0.000 1.049 100 K CA 1.645 57.840 56.287 -0.153 0.000 0.927 100 K CB -0.125 32.271 32.500 -0.173 0.000 0.713 100 K HN 0.031 nan 8.250 nan 0.000 0.443 101 A N 1.050 123.788 122.820 -0.137 0.000 1.883 101 A HA -0.137 4.183 4.320 0.000 0.000 0.217 101 A C 2.398 179.866 177.584 -0.194 0.000 1.186 101 A CA 2.121 54.076 52.037 -0.138 0.000 0.624 101 A CB -1.014 17.910 19.000 -0.127 0.000 0.822 101 A HN 0.556 nan 8.150 nan 0.000 0.444 102 A N -0.155 122.526 122.820 -0.232 0.000 1.883 102 A HA 0.107 4.427 4.320 0.000 0.000 0.217 102 A C 2.548 179.760 177.584 -0.620 0.000 1.186 102 A CA 2.400 54.147 52.037 -0.483 0.000 0.624 102 A CB -1.165 17.516 19.000 -0.531 0.000 0.822 102 A HN 1.166 nan 8.150 nan 0.000 0.444 103 A N -0.289 122.400 122.820 -0.218 0.000 1.908 103 A HA -0.117 4.203 4.320 0.000 0.000 0.218 103 A C 2.146 179.677 177.584 -0.089 0.000 1.181 103 A CA 1.655 53.637 52.037 -0.091 0.000 0.627 103 A CB -0.607 18.400 19.000 0.011 0.000 0.818 103 A HN 0.516 nan 8.150 nan 0.000 0.445 104 I N -1.222 119.283 120.570 -0.108 0.000 2.252 104 I HA -0.266 3.904 4.170 0.000 0.000 0.245 104 I C 2.679 178.750 176.117 -0.076 0.000 1.102 104 I CA 1.116 62.375 61.300 -0.069 0.000 1.385 104 I CB -0.395 37.565 38.000 -0.067 0.000 1.064 104 I HN 0.550 nan 8.210 nan 0.000 0.414 105 c N 0.943 119.447 118.600 -0.159 0.000 2.413 105 c HA -0.241 4.329 4.570 0.000 0.000 0.276 105 c C 2.822 176.893 174.090 -0.032 0.000 1.236 105 c CA 0.847 57.093 56.329 -0.139 0.000 1.735 105 c CB -1.083 41.291 42.510 -0.226 0.000 2.031 105 c HN 0.424 nan 8.230 nan 0.000 0.474 106 F N 1.394 121.286 119.950 -0.095 0.000 2.095 106 F HA -0.073 4.453 4.527 -0.001 0.000 0.298 106 F C 2.530 178.305 175.800 -0.042 0.000 1.104 106 F CA 2.037 59.967 58.000 -0.117 0.000 1.232 106 F CB -1.468 37.324 39.000 -0.346 0.000 0.987 106 F HN 0.211 nan 8.300 nan 0.000 0.475 107 R N 0.724 121.307 120.500 0.139 0.000 2.083 107 R HA -0.221 4.119 4.340 0.000 0.000 0.237 107 R C 2.163 178.506 176.300 0.071 0.000 1.137 107 R CA 1.902 58.050 56.100 0.080 0.000 0.951 107 R CB -0.858 29.467 30.300 0.042 0.000 0.851 107 R HN 0.398 nan 8.270 nan 0.000 0.434 108 Q N -0.499 119.336 119.800 0.058 0.000 2.226 108 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 108 Q C 0.409 176.451 176.000 0.069 0.000 0.975 108 Q CA 1.577 57.409 55.803 0.048 0.000 0.866 108 Q CB 0.160 28.913 28.738 0.026 0.000 0.915 108 Q HN 0.428 nan 8.270 nan 0.000 0.440 109 N N -0.368 118.395 118.700 0.105 0.000 2.234 109 N HA 0.081 4.821 4.740 0.000 0.000 0.227 109 N C 0.882 176.484 175.510 0.154 0.000 1.151 109 N CA -0.020 53.104 53.050 0.124 0.000 0.865 109 N CB 0.533 39.103 38.487 0.139 0.000 1.066 109 N HN 0.275 nan 8.380 nan 0.000 0.515 110 L N 1.317 122.619 121.223 0.133 0.000 2.129 110 L HA -0.237 4.103 4.340 0.000 0.000 0.212 110 L C 2.003 178.948 176.870 0.125 0.000 1.087 110 L CA 1.511 56.422 54.840 0.118 0.000 0.757 110 L CB -0.365 41.729 42.059 0.058 0.000 0.896 110 L HN 0.386 nan 8.230 nan 0.000 0.434 111 N N -1.376 117.385 118.700 0.102 0.000 2.289 111 N HA -0.190 4.550 4.740 0.000 0.000 0.184 111 N C 1.287 176.866 175.510 0.115 0.000 1.016 111 N CA 1.542 54.647 53.050 0.091 0.000 0.872 111 N CB -0.314 38.214 38.487 0.067 0.000 0.973 111 N HN 0.311 nan 8.380 nan 0.000 0.433 112 T N -4.503 110.135 114.554 0.141 0.000 3.054 112 T HA 0.036 4.386 4.350 0.000 0.000 0.255 112 T C 0.187 175.013 174.700 0.210 0.000 1.035 112 T CA -0.722 61.467 62.100 0.148 0.000 0.941 112 T CB -0.642 68.299 68.868 0.122 0.000 1.026 112 T HN 0.292 nan 8.240 nan 0.000 0.533 113 Y N 2.908 123.271 120.300 0.105 0.000 2.810 113 Y HA 0.344 4.895 4.550 0.002 0.000 0.332 113 Y C 0.252 176.264 175.900 0.188 0.000 1.243 113 Y CA 0.113 58.291 58.100 0.130 0.000 1.537 113 Y CB 0.325 38.785 38.460 0.001 0.000 1.265 113 Y HN 0.225 nan 8.280 nan 0.000 0.572 114 S N 4.396 120.056 115.700 -0.067 0.000 2.594 114 S HA 0.480 4.950 4.470 0.000 0.000 0.296 114 S C 0.567 175.037 174.600 -0.217 0.000 1.124 114 S CA -0.278 57.892 58.200 -0.050 0.000 1.011 114 S CB 1.240 64.430 63.200 -0.017 0.000 1.016 114 S HN 0.954 nan 8.310 nan 0.000 0.485 115 K N 3.983 124.326 120.400 -0.095 0.000 2.281 115 K HA -0.106 4.214 4.320 0.000 0.000 0.203 115 K C 1.717 178.207 176.600 -0.184 0.000 1.046 115 K CA 2.054 58.295 56.287 -0.076 0.000 0.938 115 K CB -0.931 nan 32.500 nan 0.000 0.737 115 K HN 0.858 nan 8.250 nan 0.000 0.458 116 K N -1.222 119.001 120.400 -0.296 0.000 2.442 116 K HA -0.103 4.217 4.320 0.000 0.000 0.198 116 K C 0.882 177.202 176.600 -0.467 0.000 1.042 116 K CA 1.220 57.281 56.287 -0.377 0.000 0.958 116 K CB -0.180 32.046 32.500 -0.456 0.000 0.766 116 K HN 0.458 nan 8.250 nan 0.000 0.474 117 Y N 1.031 121.090 120.300 -0.402 0.000 2.457 117 Y HA 0.306 4.855 4.550 -0.001 0.000 0.263 117 Y C 0.674 176.220 175.900 -0.590 0.000 1.164 117 Y CA -0.424 57.286 58.100 -0.651 0.000 1.274 117 Y CB -0.013 37.687 38.460 -1.267 0.000 1.097 117 Y HN -0.054 nan 8.280 nan 0.000 0.523 118 M N 0.383 119.832 119.600 -0.251 0.000 2.248 118 M HA 0.075 4.555 4.480 0.000 0.000 0.337 118 M C 0.569 176.878 176.300 0.016 0.000 1.121 118 M CA 0.284 55.547 55.300 -0.060 0.000 1.155 118 M CB 0.369 32.979 32.600 0.016 0.000 1.514 118 M HN 0.131 nan 8.290 nan 0.000 0.452 119 L N 1.442 122.700 121.223 0.057 0.000 3.742 119 L HA -0.273 4.067 4.340 0.000 0.000 0.431 119 L C -0.610 176.295 176.870 0.059 0.000 1.220 119 L CA 0.041 54.912 54.840 0.051 0.000 0.863 119 L CB -2.141 39.932 42.059 0.022 0.000 1.751 119 L HN 0.612 nan 8.230 nan 0.000 0.922 120 Y N 2.353 122.618 120.300 -0.057 0.000 2.465 120 Y HA 0.312 4.862 4.550 -0.000 0.000 0.331 120 Y C -1.340 174.525 175.900 -0.057 0.000 1.102 120 Y CA -1.969 56.093 58.100 -0.064 0.000 1.358 120 Y CB 0.710 39.129 38.460 -0.068 0.000 1.213 120 Y HN -0.002 nan 8.280 nan 0.000 0.525 121 P HA -0.012 nan 4.420 nan 0.000 0.268 121 P C -0.259 176.905 177.300 -0.226 0.000 1.204 121 P CA -0.056 62.901 63.100 -0.238 0.000 0.768 121 P CB 0.580 32.215 31.700 -0.109 0.000 0.842 125 L N 1.196 121.889 121.223 -0.883 0.000 2.599 125 L HA 0.178 4.518 4.340 0.000 0.000 0.230 125 L C 0.176 176.966 176.870 -0.133 0.000 1.141 125 L CA 0.237 54.688 54.840 -0.648 0.000 0.877 125 L CB -0.251 41.302 42.059 -0.843 0.000 1.009 125 L HN 0.265 nan 8.230 nan 0.000 0.447 126 c N 1.840 120.401 118.600 -0.065 0.000 2.252 126 c HA 0.272 4.842 4.570 0.000 0.000 0.342 126 c C 0.600 174.690 174.090 -0.000 0.000 1.110 126 c CA -0.675 55.660 56.329 0.009 0.000 1.581 126 c CB -1.182 41.325 42.510 -0.006 0.000 2.087 126 c HN 0.238 nan 8.230 nan 0.000 0.500 127 K N 2.247 122.652 120.400 0.008 0.000 2.345 127 K HA 0.774 5.094 4.320 0.000 0.000 0.255 127 K C 0.240 176.856 176.600 0.027 0.000 0.934 127 K CA -0.150 56.147 56.287 0.017 0.000 0.801 127 K CB 2.198 34.703 32.500 0.008 0.000 1.137 127 K HN 0.887 nan 8.250 nan 0.000 0.424 128 G N 1.281 110.104 108.800 0.039 0.000 2.350 128 G HA2 0.076 4.036 3.960 0.000 0.000 0.282 128 G HA3 0.076 4.036 3.960 0.000 0.000 0.282 128 G C -1.913 173.022 174.900 0.058 0.000 1.314 128 G CA -0.714 44.409 45.100 0.038 0.000 0.915 128 G HN 0.603 nan 8.290 nan 0.000 0.499 129 E N -1.111 119.118 120.200 0.049 0.000 2.354 129 E HA 0.619 4.969 4.350 0.000 0.000 0.283 129 E C -2.383 174.241 176.600 0.040 0.000 0.938 129 E CA -0.901 55.538 56.400 0.065 0.000 0.777 129 E CB 2.379 32.110 29.700 0.051 0.000 1.222 129 E HN 1.304 nan 8.360 nan 0.000 0.423 130 L N 2.474 123.743 121.223 0.077 0.000 2.545 130 L HA 0.538 4.878 4.340 0.000 0.000 0.258 130 L C -1.582 175.391 176.870 0.172 0.000 0.942 130 L CA -0.272 54.589 54.840 0.035 0.000 0.855 130 L CB 1.984 43.928 42.059 -0.193 0.000 1.374 130 L HN 0.733 nan 8.230 nan 0.000 0.411 133 c N 0.000 118.675 118.600 0.125 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.323 56.329 -0.010 0.000 1.963 133 c CB 0.000 42.418 42.510 -0.154 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568