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 1x1y_1_F DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLAALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GADITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 1 K CB 0.000 32.501 32.500 0.002 0.000 1.064 2 K N 1.078 121.476 120.400 -0.003 0.000 2.397 2 K HA 0.621 4.941 4.320 0.000 0.000 0.253 2 K C -1.763 174.825 176.600 -0.020 0.000 0.932 2 K CA -0.422 55.862 56.287 -0.005 0.000 0.795 2 K CB 2.052 34.549 32.500 -0.006 0.000 1.159 2 K HN 0.142 nan 8.250 nan 0.000 0.424 3 A N 3.445 126.247 122.820 -0.030 0.000 2.331 3 A HA 0.600 4.920 4.320 0.000 0.000 0.320 3 A C -1.203 176.329 177.584 -0.087 0.000 1.138 3 A CA -0.673 51.330 52.037 -0.058 0.000 0.790 3 A CB 1.419 20.387 19.000 -0.053 0.000 1.206 3 A HN 0.427 nan 8.150 nan 0.000 0.470 4 V N 3.797 123.653 119.914 -0.095 0.000 2.555 4 V HA 0.490 4.610 4.120 0.000 0.000 0.302 4 V C -0.676 175.319 176.094 -0.165 0.000 1.038 4 V CA -0.517 61.721 62.300 -0.102 0.000 0.887 4 V CB 1.696 33.483 31.823 -0.060 0.000 0.991 4 V HN 0.727 nan 8.190 nan 0.000 0.434 5 I N 3.568 124.011 120.570 -0.211 0.000 2.439 5 I HA 0.359 4.529 4.170 0.000 0.000 0.283 5 I C -0.264 175.759 176.117 -0.157 0.000 1.023 5 I CA -0.510 60.595 61.300 -0.325 0.000 1.100 5 I CB 1.577 39.081 38.000 -0.827 0.000 1.238 5 I HN 0.639 nan 8.210 nan 0.000 0.445 6 N N 4.620 123.265 118.700 -0.092 0.000 2.663 6 N HA 0.213 4.953 4.740 0.000 0.000 0.250 6 N C 1.617 177.137 175.510 0.017 0.000 1.129 6 N CA -0.099 52.945 53.050 -0.010 0.000 0.995 6 N CB 1.178 39.658 38.487 -0.012 0.000 1.324 6 N HN 0.820 nan 8.380 nan 0.000 0.512 7 G N 1.924 110.790 108.800 0.111 0.000 2.545 7 G HA2 -0.367 3.593 3.960 0.000 0.000 0.222 7 G HA3 -0.367 3.593 3.960 0.000 0.000 0.222 7 G C 1.423 176.371 174.900 0.080 0.000 1.126 7 G CA 0.866 46.072 45.100 0.176 0.000 0.754 7 G HN 0.617 nan 8.290 nan 0.000 0.583 8 E N 0.367 120.602 120.200 0.057 0.000 2.478 8 E HA -0.055 4.295 4.350 0.000 0.000 0.198 8 E C 1.715 178.325 176.600 0.016 0.000 1.046 8 E CA 0.649 57.067 56.400 0.030 0.000 0.870 8 E CB -0.201 29.516 29.700 0.028 0.000 0.818 8 E HN 0.420 nan 8.360 nan 0.000 0.527 9 Q N 0.246 120.053 119.800 0.011 0.000 2.384 9 Q HA 0.197 4.537 4.340 0.000 0.000 0.207 9 Q C 0.519 176.516 176.000 -0.005 0.000 0.904 9 Q CA -0.073 55.729 55.803 -0.001 0.000 0.933 9 Q CB 0.657 29.389 28.738 -0.009 0.000 1.077 9 Q HN 0.280 nan 8.270 nan 0.000 0.522 10 I N 1.604 122.172 120.570 -0.003 0.000 2.471 10 I HA 0.059 4.229 4.170 0.000 0.000 0.286 10 I C 1.154 177.272 176.117 0.002 0.000 1.079 10 I CA 0.463 61.761 61.300 -0.005 0.000 1.398 10 I CB 0.676 38.677 38.000 0.001 0.000 1.403 10 I HN 0.032 nan 8.210 nan 0.000 0.530 11 R N 3.267 123.769 120.500 0.003 0.000 2.535 11 R HA 0.201 4.541 4.340 0.000 0.000 0.323 11 R C -0.267 176.039 176.300 0.010 0.000 0.979 11 R CA -0.036 56.068 56.100 0.006 0.000 1.120 11 R CB 0.565 30.868 30.300 0.005 0.000 1.306 11 R HN 0.824 nan 8.270 nan 0.000 0.540 12 S N -1.694 114.015 115.700 0.016 0.000 2.611 12 S HA 0.156 4.626 4.470 0.000 0.000 0.270 12 S C 0.291 174.913 174.600 0.038 0.000 1.131 12 S CA -0.934 57.282 58.200 0.026 0.000 0.826 12 S CB 0.652 63.869 63.200 0.028 0.000 1.095 12 S HN 0.071 nan 8.310 nan 0.000 0.461 13 I N 1.278 121.882 120.570 0.056 0.000 2.454 13 I HA -0.125 4.046 4.170 0.000 0.000 0.254 13 I C 2.242 178.433 176.117 0.123 0.000 1.156 13 I CA 2.046 63.395 61.300 0.082 0.000 1.433 13 I CB -0.285 37.787 38.000 0.119 0.000 1.082 13 I HN 0.847 nan 8.210 nan 0.000 0.432 14 S N 0.804 116.571 115.700 0.112 0.000 2.356 14 S HA -0.234 4.236 4.470 0.000 0.000 0.223 14 S C 1.686 176.346 174.600 0.100 0.000 1.032 14 S CA 1.914 60.187 58.200 0.122 0.000 1.005 14 S CB -0.348 62.893 63.200 0.069 0.000 0.867 14 S HN 0.514 nan 8.310 nan 0.000 0.449 15 D N 1.044 121.476 120.400 0.053 0.000 2.133 15 D HA -0.106 4.534 4.640 0.000 0.000 0.195 15 D C 1.912 178.215 176.300 0.005 0.000 0.997 15 D CA 0.997 55.012 54.000 0.025 0.000 0.840 15 D CB -0.577 40.227 40.800 0.007 0.000 0.947 15 D HN 0.344 nan 8.370 nan 0.000 0.452 16 L N 0.876 122.087 121.223 -0.019 0.000 1.989 16 L HA -0.184 4.156 4.340 0.000 0.000 0.211 16 L C 2.227 179.045 176.870 -0.087 0.000 1.071 16 L CA 1.869 56.647 54.840 -0.104 0.000 0.749 16 L CB -0.737 41.241 42.059 -0.135 0.000 0.890 16 L HN 0.135 nan 8.230 nan 0.000 0.431 17 H N -0.903 118.223 119.070 0.093 0.000 2.387 17 H HA -0.088 4.469 4.556 0.000 0.000 0.299 17 H C 2.242 177.671 175.328 0.168 0.000 1.090 17 H CA 1.464 57.630 56.048 0.196 0.000 1.332 17 H CB 0.069 29.952 29.762 0.202 0.000 1.386 17 H HN 0.453 nan 8.280 nan 0.000 0.516 18 Q N 0.005 119.925 119.800 0.201 0.000 2.096 18 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 18 Q C 2.221 178.247 176.000 0.042 0.000 0.982 18 Q CA 1.407 57.278 55.803 0.113 0.000 0.850 18 Q CB -0.475 28.303 28.738 0.067 0.000 0.901 18 Q HN 0.455 nan 8.270 nan 0.000 0.422 19 T N 1.675 116.231 114.554 0.003 0.000 2.777 19 T HA -0.033 4.318 4.350 0.000 0.000 0.266 19 T C 2.085 176.742 174.700 -0.071 0.000 1.040 19 T CA 0.652 62.720 62.100 -0.053 0.000 1.141 19 T CB -0.182 68.625 68.868 -0.103 0.000 0.868 19 T HN 0.162 nan 8.240 nan 0.000 0.444 20 L N 0.750 121.936 121.223 -0.061 0.000 2.083 20 L HA -0.111 4.229 4.340 0.000 0.000 0.209 20 L C 2.714 179.496 176.870 -0.148 0.000 1.083 20 L CA 1.350 56.146 54.840 -0.073 0.000 0.752 20 L CB -0.489 41.571 42.059 0.001 0.000 0.899 20 L HN 0.237 nan 8.230 nan 0.000 0.433 21 K N 0.597 120.898 120.400 -0.164 0.000 2.020 21 K HA -0.230 4.090 4.320 0.000 0.000 0.212 21 K C 2.151 178.658 176.600 -0.155 0.000 1.050 21 K CA 1.643 57.777 56.287 -0.256 0.000 0.929 21 K CB 0.068 32.519 32.500 -0.081 0.000 0.714 21 K HN 0.229 nan 8.250 nan 0.000 0.443 22 K N 0.092 120.440 120.400 -0.086 0.000 2.031 22 K HA -0.098 4.223 4.320 0.000 0.000 0.205 22 K C 2.052 178.616 176.600 -0.061 0.000 1.049 22 K CA 1.106 57.355 56.287 -0.062 0.000 0.939 22 K CB -0.047 32.428 32.500 -0.043 0.000 0.717 22 K HN 0.158 nan 8.250 nan 0.000 0.438 23 E N 0.927 121.086 120.200 -0.068 0.000 2.153 23 E HA -0.132 4.218 4.350 0.000 0.000 0.194 23 E C 1.803 178.373 176.600 -0.050 0.000 0.988 23 E CA 1.034 57.398 56.400 -0.061 0.000 0.811 23 E CB 0.035 29.689 29.700 -0.078 0.000 0.746 23 E HN 0.327 nan 8.360 nan 0.000 0.466 24 L N -0.431 120.754 121.223 -0.062 0.000 2.640 24 L HA 0.298 4.638 4.340 0.000 0.000 0.230 24 L C 0.637 177.492 176.870 -0.026 0.000 1.123 24 L CA 0.072 54.886 54.840 -0.044 0.000 0.900 24 L CB 0.076 42.107 42.059 -0.047 0.000 1.146 24 L HN -0.067 nan 8.230 nan 0.000 0.484 25 A N 0.941 123.739 122.820 -0.037 0.000 2.739 25 A HA -0.199 4.121 4.320 0.000 0.000 0.296 25 A C 0.351 177.981 177.584 0.077 0.000 1.488 25 A CA 0.462 52.510 52.037 0.017 0.000 0.746 25 A CB -2.337 16.693 19.000 0.050 0.000 1.047 25 A HN 0.344 nan 8.150 nan 0.000 0.477 26 L N 0.451 121.574 121.223 -0.166 0.000 2.472 26 L HA 0.376 4.716 4.340 0.000 0.000 0.260 26 L C -1.155 175.344 176.870 -0.618 0.000 1.209 26 L CA -1.873 52.672 54.840 -0.492 0.000 0.817 26 L CB 0.065 41.665 42.059 -0.765 0.000 1.106 26 L HN 0.352 nan 8.230 nan 0.000 0.479 27 P HA -0.018 nan 4.420 nan 0.000 0.269 27 P C -0.139 176.713 177.300 -0.746 0.000 1.209 27 P CA -0.153 62.169 63.100 -1.296 0.000 0.776 27 P CB 0.715 30.954 31.700 -2.434 0.000 0.876 28 E N 1.767 121.692 120.200 -0.459 0.000 2.209 28 E HA -0.178 4.172 4.350 0.000 0.000 0.196 28 E C 1.492 178.009 176.600 -0.137 0.000 0.993 28 E CA 1.546 57.827 56.400 -0.200 0.000 0.819 28 E CB -0.654 29.003 29.700 -0.071 0.000 0.745 28 E HN 0.668 nan 8.360 nan 0.000 0.477 29 Y N -1.516 118.734 120.300 -0.083 0.000 2.471 29 Y HA 0.103 4.653 4.550 0.000 0.000 0.286 29 Y C 0.403 176.263 175.900 -0.066 0.000 1.188 29 Y CA -1.309 56.748 58.100 -0.071 0.000 1.286 29 Y CB -1.359 37.055 38.460 -0.077 0.000 1.072 29 Y HN -0.170 nan 8.280 nan 0.000 0.517 30 Y N 3.015 123.145 120.300 -0.283 0.000 2.887 30 Y HA 0.101 4.651 4.550 0.000 0.000 0.350 30 Y C 1.630 177.487 175.900 -0.071 0.000 1.294 30 Y CA 0.187 58.166 58.100 -0.203 0.000 1.622 30 Y CB 0.671 38.975 38.460 -0.261 0.000 1.201 30 Y HN 0.364 nan 8.280 nan 0.000 0.546 31 G N 3.800 112.333 108.800 -0.445 0.000 2.559 31 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 31 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 31 G C 0.374 174.837 174.900 -0.727 0.000 1.126 31 G CA 0.486 45.309 45.100 -0.462 0.000 0.778 31 G HN 0.929 nan 8.290 nan 0.000 0.543 32 E N -0.614 118.714 120.200 -1.453 0.000 2.297 32 E HA -0.241 4.109 4.350 0.000 0.000 0.228 32 E C -0.141 175.739 176.600 -1.199 0.000 1.213 32 E CA 0.649 56.302 56.400 -1.245 0.000 0.712 32 E CB -1.649 27.741 29.700 -0.516 0.000 1.202 32 E HN 0.889 nan 8.360 nan 0.000 0.376 33 N N -2.049 116.066 118.700 -0.975 0.000 2.732 33 N HA 0.397 5.137 4.740 0.000 0.000 0.259 33 N C 0.438 175.870 175.510 -0.130 0.000 1.402 33 N CA -0.969 51.806 53.050 -0.458 0.000 0.829 33 N CB 0.470 38.809 38.487 -0.247 0.000 1.495 33 N HN -0.084 nan 8.380 nan 0.000 0.511 34 L N -0.651 120.610 121.223 0.064 0.000 2.079 34 L HA -0.116 4.225 4.340 0.000 0.000 0.210 34 L C 2.366 179.328 176.870 0.153 0.000 1.081 34 L CA 1.938 56.874 54.840 0.161 0.000 0.752 34 L CB -0.753 41.383 42.059 0.128 0.000 0.896 34 L HN 0.847 nan 8.230 nan 0.000 0.433 35 A N 0.017 122.889 122.820 0.086 0.000 1.930 35 A HA -0.088 4.232 4.320 0.000 0.000 0.217 35 A C 2.562 180.249 177.584 0.171 0.000 1.175 35 A CA 1.527 53.641 52.037 0.128 0.000 0.627 35 A CB -0.582 18.454 19.000 0.059 0.000 0.815 35 A HN 0.384 nan 8.150 nan 0.000 0.443 36 A N -0.299 122.561 122.820 0.067 0.000 1.877 36 A HA -0.046 4.274 4.320 0.000 0.000 0.216 36 A C 2.127 179.874 177.584 0.271 0.000 1.186 36 A CA 1.754 53.836 52.037 0.074 0.000 0.620 36 A CB -0.690 18.161 19.000 -0.248 0.000 0.822 36 A HN 0.700 nan 8.150 nan 0.000 0.443 37 L N -0.697 120.721 121.223 0.325 0.000 2.042 37 L HA -0.165 4.175 4.340 0.000 0.000 0.210 37 L C 2.301 179.277 176.870 0.177 0.000 1.076 37 L CA 2.244 57.280 54.840 0.327 0.000 0.749 37 L CB -0.781 41.477 42.059 0.332 0.000 0.893 37 L HN 0.707 nan 8.230 nan 0.000 0.432 38 W N 0.427 121.755 121.300 0.047 0.000 2.358 38 W HA -0.281 4.379 4.660 0.000 0.000 0.303 38 W C 2.055 178.606 176.519 0.054 0.000 1.208 38 W CA 1.829 59.188 57.345 0.024 0.000 1.274 38 W CB -0.242 29.237 29.460 0.031 0.000 1.138 38 W HN 0.429 nan 8.180 nan 0.000 0.515 39 D N 0.426 120.874 120.400 0.081 0.000 2.117 39 D HA -0.141 4.499 4.640 0.000 0.000 0.198 39 D C 2.348 178.641 176.300 -0.012 0.000 0.982 39 D CA 2.319 56.322 54.000 0.006 0.000 0.828 39 D CB -0.407 40.473 40.800 0.133 0.000 0.967 39 D HN 0.058 nan 8.370 nan 0.000 0.464 40 A N 0.080 122.918 122.820 0.029 0.000 1.898 40 A HA -0.047 4.273 4.320 0.000 0.000 0.216 40 A C 2.392 179.978 177.584 0.003 0.000 1.181 40 A CA 0.902 52.958 52.037 0.032 0.000 0.620 40 A CB -0.779 18.174 19.000 -0.078 0.000 0.819 40 A HN 0.359 nan 8.150 nan 0.000 0.442 41 L N -0.119 121.040 121.223 -0.107 0.000 2.201 41 L HA -0.108 4.232 4.340 0.000 0.000 0.212 41 L C 2.443 179.259 176.870 -0.089 0.000 1.105 41 L CA 1.717 56.498 54.840 -0.098 0.000 0.775 41 L CB -0.480 41.462 42.059 -0.195 0.000 0.913 41 L HN 0.656 nan 8.230 nan 0.000 0.440 42 T N -4.998 109.380 114.554 -0.293 0.000 3.054 42 T HA 0.230 4.580 4.350 0.000 0.000 0.255 42 T C 1.040 175.679 174.700 -0.101 0.000 1.035 42 T CA 0.429 62.356 62.100 -0.288 0.000 0.941 42 T CB 0.724 69.195 68.868 -0.661 0.000 1.026 42 T HN 0.267 nan 8.240 nan 0.000 0.533 43 G N -0.496 108.297 108.800 -0.012 0.000 5.482 43 G HA2 0.385 4.345 3.960 0.000 0.000 0.208 43 G HA3 0.385 4.345 3.960 0.000 0.000 0.208 43 G C -0.143 174.878 174.900 0.203 0.000 0.756 43 G CA -0.309 44.834 45.100 0.072 0.000 0.682 43 G HN 0.324 nan 8.290 nan 0.000 0.405 44 W N 0.190 121.447 121.300 -0.072 0.000 5.565 44 W HA 0.108 4.768 4.660 0.000 0.000 0.159 44 W C 0.136 176.564 176.519 -0.152 0.000 2.343 44 W CA 0.987 58.280 57.345 -0.086 0.000 1.917 44 W CB -0.118 29.297 29.460 -0.076 0.000 0.660 44 W HN 0.351 nan 8.180 nan 0.000 1.118 45 V N 2.701 122.672 119.914 0.095 0.000 2.928 45 V HA 0.116 4.236 4.120 0.000 0.000 0.307 45 V C 0.146 175.961 176.094 -0.465 0.000 1.105 45 V CA 0.253 62.458 62.300 -0.159 0.000 1.223 45 V CB 0.525 32.209 31.823 -0.231 0.000 0.930 45 V HN 0.247 nan 8.190 nan 0.000 0.499 46 E N 2.579 122.522 120.200 -0.429 0.000 2.313 46 E HA 0.442 4.792 4.350 0.000 0.000 0.272 46 E C -1.530 174.761 176.600 -0.515 0.000 1.038 46 E CA -0.683 55.490 56.400 -0.379 0.000 0.863 46 E CB 1.022 30.594 29.700 -0.214 0.000 1.060 46 E HN 0.779 nan 8.360 nan 0.000 0.402 47 Y N 1.645 121.931 120.300 -0.023 0.000 2.570 47 Y HA 0.378 4.928 4.550 0.000 0.000 0.345 47 Y C -1.770 174.124 175.900 -0.011 0.000 1.014 47 Y CA -2.159 55.937 58.100 -0.007 0.000 1.063 47 Y CB 1.051 39.508 38.460 -0.005 0.000 1.272 47 Y HN 0.534 nan 8.280 nan 0.000 0.477 48 P HA 0.300 nan 4.420 nan 0.000 0.272 48 P C -1.438 175.992 177.300 0.218 0.000 1.230 48 P CA -0.213 63.024 63.100 0.227 0.000 0.788 48 P CB 1.399 33.165 31.700 0.111 0.000 0.949 49 L N 1.720 123.118 121.223 0.292 0.000 2.401 49 L HA 0.542 4.882 4.340 0.000 0.000 0.266 49 L C -1.343 175.615 176.870 0.147 0.000 0.991 49 L CA -0.852 54.110 54.840 0.203 0.000 0.818 49 L CB 2.295 44.516 42.059 0.271 0.000 1.321 49 L HN 0.129 nan 8.230 nan 0.000 0.413 50 V N 5.164 125.128 119.914 0.083 0.000 2.444 50 V HA 0.510 4.630 4.120 0.000 0.000 0.294 50 V C -0.890 175.214 176.094 0.016 0.000 1.022 50 V CA -0.490 61.840 62.300 0.049 0.000 0.850 50 V CB 1.585 33.427 31.823 0.030 0.000 0.992 50 V HN 0.690 nan 8.190 nan 0.000 0.426 51 L N 4.661 125.876 121.223 -0.013 0.000 2.294 51 L HA 0.563 4.903 4.340 0.000 0.000 0.283 51 L C -0.126 176.716 176.870 -0.046 0.000 1.015 51 L CA 0.178 54.962 54.840 -0.094 0.000 0.831 51 L CB 1.280 43.173 42.059 -0.276 0.000 1.217 51 L HN 0.756 nan 8.230 nan 0.000 0.420 52 E N 5.156 125.338 120.200 -0.031 0.000 2.055 52 E HA 0.096 4.446 4.350 0.000 0.000 0.274 52 E C -1.620 175.026 176.600 0.076 0.000 0.949 52 E CA -0.553 55.864 56.400 0.028 0.000 0.775 52 E CB 0.618 30.328 29.700 0.017 0.000 1.097 52 E HN 0.612 nan 8.360 nan 0.000 0.404 53 W N 6.500 127.775 121.300 -0.043 0.000 2.288 53 W HA 0.304 4.964 4.660 0.000 0.000 0.325 53 W C -0.579 175.971 176.519 0.052 0.000 1.019 53 W CA -0.934 56.418 57.345 0.012 0.000 1.403 53 W CB 0.456 29.947 29.460 0.050 0.000 1.226 53 W HN 0.544 nan 8.180 nan 0.000 0.391 54 R N 3.681 124.411 120.500 0.385 0.000 2.500 54 R HA 0.183 4.523 4.340 0.000 0.000 0.277 54 R C 0.657 177.144 176.300 0.311 0.000 1.026 54 R CA -0.551 55.705 56.100 0.261 0.000 1.058 54 R CB 0.676 31.057 30.300 0.135 0.000 1.078 54 R HN 0.306 nan 8.270 nan 0.000 0.509 55 Q N 1.317 121.234 119.800 0.195 0.000 2.435 55 Q HA -0.282 4.058 4.340 0.000 0.000 0.312 55 Q C 0.376 176.479 176.000 0.172 0.000 1.333 55 Q CA 0.589 56.481 55.803 0.149 0.000 0.883 55 Q CB -1.402 27.399 28.738 0.106 0.000 1.170 55 Q HN 0.712 nan 8.270 nan 0.000 0.443 56 F N 1.685 121.644 119.950 0.015 0.000 2.091 56 F HA -0.277 4.250 4.527 0.000 0.000 0.299 56 F C 2.227 177.954 175.800 -0.121 0.000 1.103 56 F CA 2.463 60.340 58.000 -0.205 0.000 1.228 56 F CB 0.087 38.784 39.000 -0.504 0.000 0.984 56 F HN 0.284 nan 8.300 nan 0.000 0.477 57 E N 0.240 120.439 120.200 -0.002 0.000 2.130 57 E HA -0.246 4.105 4.350 0.000 0.000 0.196 57 E C 2.083 178.608 176.600 -0.126 0.000 0.998 57 E CA 1.736 58.101 56.400 -0.058 0.000 0.806 57 E CB -0.445 29.272 29.700 0.029 0.000 0.738 57 E HN 0.474 nan 8.360 nan 0.000 0.459 58 Q N -0.129 119.629 119.800 -0.069 0.000 2.084 58 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 58 Q C 2.408 178.361 176.000 -0.079 0.000 0.978 58 Q CA 1.791 57.566 55.803 -0.046 0.000 0.844 58 Q CB -0.533 28.206 28.738 0.002 0.000 0.898 58 Q HN 0.495 nan 8.270 nan 0.000 0.426 59 S N 0.529 116.166 115.700 -0.106 0.000 2.402 59 S HA -0.142 4.328 4.470 0.000 0.000 0.229 59 S C 1.904 176.385 174.600 -0.198 0.000 1.021 59 S CA 1.273 59.425 58.200 -0.080 0.000 0.974 59 S CB -0.139 63.134 63.200 0.121 0.000 0.800 59 S HN 0.288 nan 8.310 nan 0.000 0.484 60 K N 1.238 121.397 120.400 -0.402 0.000 2.025 60 K HA -0.108 4.212 4.320 0.000 0.000 0.207 60 K C 2.325 178.840 176.600 -0.141 0.000 1.049 60 K CA 1.541 57.628 56.287 -0.332 0.000 0.933 60 K CB -0.303 31.971 32.500 -0.378 0.000 0.714 60 K HN 0.502 nan 8.250 nan 0.000 0.438 61 Q N 0.104 119.839 119.800 -0.109 0.000 2.437 61 Q HA -0.060 4.280 4.340 0.000 0.000 0.210 61 Q C 1.673 177.651 176.000 -0.038 0.000 0.972 61 Q CA 0.767 56.537 55.803 -0.055 0.000 0.903 61 Q CB 0.149 28.863 28.738 -0.041 0.000 0.967 61 Q HN 0.357 nan 8.270 nan 0.000 0.486 62 L N -0.689 120.508 121.223 -0.042 0.000 2.590 62 L HA 0.072 4.412 4.340 0.000 0.000 0.227 62 L C 1.449 178.313 176.870 -0.010 0.000 1.099 62 L CA 0.612 55.440 54.840 -0.020 0.000 0.872 62 L CB 0.486 42.536 42.059 -0.014 0.000 1.088 62 L HN 0.155 nan 8.230 nan 0.000 0.479 63 T N -4.736 109.809 114.554 -0.016 0.000 3.182 63 T HA 0.199 4.549 4.350 0.000 0.000 0.277 63 T C 0.396 175.102 174.700 0.010 0.000 1.013 63 T CA -0.357 61.746 62.100 0.007 0.000 0.900 63 T CB 0.044 68.924 68.868 0.021 0.000 1.098 63 T HN 0.281 nan 8.240 nan 0.000 0.543 64 E N 2.678 122.878 120.200 -0.001 0.000 2.476 64 E HA -0.306 4.045 4.350 0.000 0.000 0.251 64 E C 0.488 177.092 176.600 0.007 0.000 1.130 64 E CA 0.480 56.883 56.400 0.004 0.000 0.736 64 E CB -1.947 27.761 29.700 0.014 0.000 1.298 64 E HN 0.690 nan 8.360 nan 0.000 0.400 65 N N -2.035 116.660 118.700 -0.007 0.000 2.909 65 N HA -0.216 4.525 4.740 0.000 0.000 0.242 65 N C 0.859 176.389 175.510 0.033 0.000 0.975 65 N CA 1.258 54.309 53.050 0.002 0.000 0.921 65 N CB -1.308 37.188 38.487 0.015 0.000 1.112 65 N HN 0.499 nan 8.380 nan 0.000 0.581 66 G N -0.272 108.553 108.800 0.042 0.000 2.598 66 G HA2 0.214 4.174 3.960 0.000 0.000 0.215 66 G HA3 0.214 4.174 3.960 0.000 0.000 0.215 66 G C 1.611 176.585 174.900 0.123 0.000 1.131 66 G CA 1.216 46.365 45.100 0.082 0.000 0.785 66 G HN 0.583 nan 8.290 nan 0.000 0.539 67 A N 0.914 123.787 122.820 0.087 0.000 1.933 67 A HA 0.004 4.324 4.320 0.000 0.000 0.218 67 A C 2.118 179.854 177.584 0.253 0.000 1.175 67 A CA 2.032 54.165 52.037 0.161 0.000 0.628 67 A CB -0.267 18.631 19.000 -0.170 0.000 0.814 67 A HN 0.360 nan 8.150 nan 0.000 0.444 68 E N 0.330 120.657 120.200 0.212 0.000 2.150 68 E HA -0.084 4.266 4.350 0.000 0.000 0.193 68 E C 2.104 178.822 176.600 0.195 0.000 0.985 68 E CA 1.444 57.995 56.400 0.251 0.000 0.814 68 E CB -0.265 29.540 29.700 0.174 0.000 0.752 68 E HN 0.501 nan 8.360 nan 0.000 0.466 69 S N -0.873 114.937 115.700 0.182 0.000 2.383 69 S HA -0.102 4.369 4.470 0.000 0.000 0.227 69 S C 1.948 176.693 174.600 0.241 0.000 1.026 69 S CA 1.033 59.336 58.200 0.172 0.000 0.981 69 S CB -0.165 63.122 63.200 0.144 0.000 0.818 69 S HN 0.148 nan 8.310 nan 0.000 0.472 70 V N 1.917 122.025 119.914 0.324 0.000 2.307 70 V HA -0.114 4.006 4.120 0.000 0.000 0.245 70 V C 2.257 178.708 176.094 0.594 0.000 1.045 70 V CA 1.471 64.032 62.300 0.436 0.000 1.024 70 V CB -0.669 31.442 31.823 0.481 0.000 0.651 70 V HN 0.379 nan 8.190 nan 0.000 0.449 71 L N 0.203 121.772 121.223 0.576 0.000 2.042 71 L HA -0.244 4.097 4.340 0.000 0.000 0.210 71 L C 2.446 179.527 176.870 0.353 0.000 1.076 71 L CA 1.980 57.098 54.840 0.464 0.000 0.749 71 L CB -0.825 41.258 42.059 0.040 0.000 0.893 71 L HN 0.369 nan 8.230 nan 0.000 0.432 72 Q N -1.164 118.782 119.800 0.243 0.000 2.096 72 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 72 Q C 2.157 178.290 176.000 0.222 0.000 0.982 72 Q CA 1.989 57.898 55.803 0.177 0.000 0.850 72 Q CB -0.308 28.500 28.738 0.116 0.000 0.901 72 Q HN 0.518 nan 8.270 nan 0.000 0.422 73 V N 0.282 120.352 119.914 0.260 0.000 2.287 73 V HA -0.267 3.853 4.120 0.000 0.000 0.248 73 V C 1.869 178.121 176.094 0.264 0.000 1.053 73 V CA 1.871 64.324 62.300 0.256 0.000 1.027 73 V CB -0.687 31.257 31.823 0.202 0.000 0.646 73 V HN 0.267 nan 8.190 nan 0.000 0.447 74 F N 0.086 120.195 119.950 0.264 0.000 2.134 74 F HA -0.102 4.425 4.527 0.000 0.000 0.299 74 F C 2.699 178.608 175.800 0.182 0.000 1.097 74 F CA 1.494 59.629 58.000 0.225 0.000 1.264 74 F CB -0.388 38.744 39.000 0.219 0.000 1.001 74 F HN -0.050 nan 8.300 nan 0.000 0.479 75 R N 0.523 121.229 120.500 0.344 0.000 2.081 75 R HA -0.157 4.184 4.340 0.000 0.000 0.235 75 R C 1.964 178.377 176.300 0.188 0.000 1.131 75 R CA 1.652 57.877 56.100 0.207 0.000 0.960 75 R CB -0.733 29.647 30.300 0.134 0.000 0.856 75 R HN 0.444 nan 8.270 nan 0.000 0.436 76 E N 0.582 120.916 120.200 0.224 0.000 2.106 76 E HA -0.115 4.235 4.350 0.000 0.000 0.192 76 E C 2.069 178.878 176.600 0.348 0.000 0.984 76 E CA 1.024 57.568 56.400 0.241 0.000 0.806 76 E CB -0.111 29.707 29.700 0.197 0.000 0.750 76 E HN 0.311 nan 8.360 nan 0.000 0.458 77 A N 2.055 125.108 122.820 0.388 0.000 1.877 77 A HA -0.249 4.071 4.320 0.000 0.000 0.216 77 A C 2.111 179.747 177.584 0.087 0.000 1.186 77 A CA 1.781 53.931 52.037 0.189 0.000 0.620 77 A CB -0.421 18.606 19.000 0.045 0.000 0.822 77 A HN 0.100 nan 8.150 nan 0.000 0.443 78 K N -0.260 120.207 120.400 0.111 0.000 2.026 78 K HA -0.087 4.234 4.320 0.000 0.000 0.208 78 K C 2.118 178.743 176.600 0.042 0.000 1.048 78 K CA 1.321 57.639 56.287 0.051 0.000 0.929 78 K CB -0.389 32.164 32.500 0.088 0.000 0.713 78 K HN 0.329 nan 8.250 nan 0.000 0.439 79 A N 1.437 124.305 122.820 0.079 0.000 1.978 79 A HA -0.173 4.148 4.320 0.000 0.000 0.220 79 A C 1.808 179.428 177.584 0.060 0.000 1.170 79 A CA 1.666 53.742 52.037 0.065 0.000 0.636 79 A CB -0.413 18.633 19.000 0.077 0.000 0.810 79 A HN 0.396 nan 8.150 nan 0.000 0.448 80 E N -1.679 118.571 120.200 0.084 0.000 2.274 80 E HA 0.069 4.419 4.350 0.000 0.000 0.194 80 E C 1.399 178.007 176.600 0.014 0.000 0.996 80 E CA 0.962 57.407 56.400 0.075 0.000 0.840 80 E CB -0.023 29.756 29.700 0.132 0.000 0.772 80 E HN 0.811 nan 8.360 nan 0.000 0.491 81 G N 0.046 108.832 108.800 -0.025 0.000 2.370 81 G HA2 -0.131 3.829 3.960 0.000 0.000 0.174 81 G HA3 -0.131 3.829 3.960 0.000 0.000 0.174 81 G C 0.358 175.167 174.900 -0.152 0.000 1.002 81 G CA -0.089 44.973 45.100 -0.064 0.000 0.730 81 G HN 0.415 nan 8.290 nan 0.000 0.497 82 A N 0.746 123.434 122.820 -0.220 0.000 2.488 82 A HA 0.479 4.799 4.320 0.000 0.000 0.249 82 A C 0.375 177.699 177.584 -0.433 0.000 1.083 82 A CA 0.496 52.227 52.037 -0.510 0.000 0.768 82 A CB 0.326 19.003 19.000 -0.538 0.000 1.017 82 A HN 0.241 nan 8.150 nan 0.000 0.496 83 D N 2.853 122.936 120.400 -0.528 0.000 2.545 83 D HA 0.230 4.870 4.640 0.000 0.000 0.227 83 D C -0.465 175.781 176.300 -0.090 0.000 1.150 83 D CA 0.410 54.282 54.000 -0.214 0.000 1.046 83 D CB -0.527 40.213 40.800 -0.101 0.000 1.098 83 D HN 0.398 nan 8.370 nan 0.000 0.502 84 I N 1.810 122.361 120.570 -0.032 0.000 2.406 84 I HA 0.163 4.333 4.170 0.000 0.000 0.290 84 I C 0.224 176.390 176.117 0.082 0.000 0.999 84 I CA -0.626 60.739 61.300 0.110 0.000 1.124 84 I CB 2.133 40.252 38.000 0.199 0.000 1.289 84 I HN -0.097 nan 8.210 nan 0.000 0.441 85 T N 7.168 121.770 114.554 0.080 0.000 2.758 85 T HA 0.570 4.920 4.350 0.000 0.000 0.285 85 T C -0.096 174.628 174.700 0.040 0.000 0.981 85 T CA -0.260 61.869 62.100 0.048 0.000 0.965 85 T CB 0.794 69.684 68.868 0.037 0.000 0.927 85 T HN 0.272 nan 8.240 nan 0.000 0.448 86 I N 4.424 125.010 120.570 0.027 0.000 2.339 86 I HA 0.457 4.628 4.170 0.000 0.000 0.290 86 I C -0.337 175.781 176.117 0.001 0.000 0.994 86 I CA -0.700 60.605 61.300 0.008 0.000 1.191 86 I CB 1.296 39.300 38.000 0.005 0.000 1.343 86 I HN 0.448 nan 8.210 nan 0.000 0.458 87 I N 7.235 127.813 120.570 0.013 0.000 2.362 87 I HA 0.333 4.503 4.170 0.000 0.000 0.289 87 I C -0.501 175.638 176.117 0.037 0.000 0.994 87 I CA -0.526 60.784 61.300 0.016 0.000 1.158 87 I CB 1.514 39.528 38.000 0.023 0.000 1.315 87 I HN 0.346 nan 8.210 nan 0.000 0.451 88 L N 6.933 128.157 121.223 0.001 0.000 2.287 88 L HA 0.379 4.719 4.340 0.000 0.000 0.280 88 L C 0.318 177.204 176.870 0.027 0.000 1.055 88 L CA -0.153 54.687 54.840 -0.001 0.000 0.863 88 L CB 0.571 42.557 42.059 -0.122 0.000 1.245 88 L HN 0.674 nan 8.230 nan 0.000 0.432 89 S N 0.000 115.745 115.700 0.074 0.000 2.498 89 S HA 0.000 4.470 4.470 0.000 0.000 0.327 89 S CA 0.000 58.237 58.200 0.062 0.000 1.107 89 S CB 0.000 63.233 63.200 0.056 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517