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 1dsl_1_A DATA FIRST_RESID 87 DATA SEQUENCE TFRMRIYERD DFRGQMSEIT DDCPSLQDRF HLTEVHSLNV LEGSWVLYEM DATA SEQUENCE PSYRGRQYLL RPGEYRRYLD WGAMNAKVGS LRRVMDFY 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 87 T HA 0.000 nan 4.350 nan 0.000 0.228 87 T C 0.000 174.714 174.700 0.024 0.000 1.109 87 T CA 0.000 62.144 62.100 0.074 0.000 1.349 87 T CB 0.000 68.905 68.868 0.061 0.000 0.612 88 F N 0.852 120.832 119.950 0.051 0.000 2.551 88 F HA 0.859 5.387 4.527 0.002 0.000 0.316 88 F C 0.329 176.347 175.800 0.363 0.000 1.089 88 F CA -0.729 57.336 58.000 0.110 0.000 0.915 88 F CB 2.286 41.161 39.000 -0.209 0.000 1.186 88 F HN 0.516 nan 8.300 nan 0.000 0.456 89 R N 3.999 124.903 120.500 0.674 0.000 2.536 89 R HA 0.693 5.034 4.340 0.001 0.000 0.269 89 R C -1.837 174.593 176.300 0.216 0.000 1.113 89 R CA -0.656 55.691 56.100 0.411 0.000 0.948 89 R CB 1.844 32.267 30.300 0.205 0.000 1.237 89 R HN 0.856 nan 8.270 nan 0.000 0.441 90 M N 1.494 121.031 119.600 -0.106 0.000 2.531 90 M HA 0.605 5.085 4.480 0.001 0.000 0.286 90 M C -1.553 174.577 176.300 -0.283 0.000 1.232 90 M CA -0.901 54.212 55.300 -0.312 0.000 0.877 90 M CB 2.741 34.876 32.600 -0.774 0.000 1.726 90 M HN 0.374 nan 8.290 nan 0.000 0.463 91 R N 2.615 122.986 120.500 -0.214 0.000 2.494 91 R HA 0.785 5.125 4.340 0.001 0.000 0.305 91 R C -1.064 175.115 176.300 -0.201 0.000 0.959 91 R CA -0.727 55.228 56.100 -0.242 0.000 0.864 91 R CB 1.980 32.164 30.300 -0.194 0.000 1.159 91 R HN 0.906 nan 8.270 nan 0.000 0.446 92 I N -0.696 119.682 120.570 -0.320 0.000 2.493 92 I HA 0.551 4.721 4.170 0.001 0.000 0.298 92 I C -1.161 174.835 176.117 -0.201 0.000 0.998 92 I CA -1.032 60.170 61.300 -0.164 0.000 1.137 92 I CB 1.344 39.193 38.000 -0.252 0.000 1.310 92 I HN 0.408 nan 8.210 nan 0.000 0.445 93 Y N 2.415 122.750 120.300 0.058 0.000 2.536 93 Y HA 0.373 4.924 4.550 0.001 0.000 0.347 93 Y C 0.973 176.936 175.900 0.106 0.000 1.000 93 Y CA -0.752 57.403 58.100 0.092 0.000 1.051 93 Y CB 1.929 40.495 38.460 0.178 0.000 1.259 93 Y HN 0.612 nan 8.280 nan 0.000 0.468 94 E N 1.114 121.458 120.200 0.239 0.000 2.106 94 E HA -0.037 4.313 4.350 0.001 0.000 0.192 94 E C 0.016 176.662 176.600 0.077 0.000 0.984 94 E CA 0.954 57.438 56.400 0.139 0.000 0.806 94 E CB 0.260 30.004 29.700 0.074 0.000 0.750 94 E HN 0.477 nan 8.360 nan 0.000 0.458 95 R N 1.400 121.962 120.500 0.104 0.000 2.902 95 R HA 0.132 4.473 4.340 0.001 0.000 0.258 95 R C -0.359 175.992 176.300 0.086 0.000 1.071 95 R CA -0.850 55.260 56.100 0.017 0.000 1.024 95 R CB 0.807 31.100 30.300 -0.013 0.000 1.184 95 R HN 0.037 nan 8.270 nan 0.000 0.492 96 D N 0.009 120.434 120.400 0.042 0.000 2.369 96 D HA -0.056 4.584 4.640 0.001 0.000 0.241 96 D C -0.135 176.045 176.300 -0.201 0.000 1.271 96 D CA -0.120 53.848 54.000 -0.054 0.000 0.942 96 D CB 0.252 41.001 40.800 -0.086 0.000 1.129 96 D HN 0.471 nan 8.370 nan 0.000 0.476 97 D N -0.920 119.235 120.400 -0.408 0.000 2.751 97 D HA -0.241 4.400 4.640 0.001 0.000 0.233 97 D C -0.247 175.729 176.300 -0.539 0.000 1.149 97 D CA 0.541 54.205 54.000 -0.560 0.000 0.682 97 D CB -1.258 39.373 40.800 -0.281 0.000 1.068 97 D HN 0.426 nan 8.370 nan 0.000 0.429 98 F N -2.337 117.374 119.950 -0.397 0.000 3.091 98 F HA -0.334 4.194 4.527 0.002 0.000 0.288 98 F C 1.047 176.536 175.800 -0.519 0.000 0.907 98 F CA 0.706 58.122 58.000 -0.974 0.000 1.028 98 F CB -2.209 36.266 39.000 -0.874 0.000 1.022 98 F HN 0.125 nan 8.300 nan 0.000 0.665 99 R N -0.164 120.292 120.500 -0.074 0.000 2.720 99 R HA 0.750 5.091 4.340 0.001 0.000 0.272 99 R C 0.943 177.351 176.300 0.180 0.000 0.991 99 R CA -0.294 55.843 56.100 0.062 0.000 1.010 99 R CB 1.539 31.842 30.300 0.006 0.000 1.141 99 R HN 0.466 nan 8.270 nan 0.000 0.494 100 G N 0.866 109.759 108.800 0.155 0.000 2.698 100 G HA2 -0.250 3.711 3.960 0.001 0.000 0.225 100 G HA3 -0.250 3.711 3.960 0.001 0.000 0.225 100 G C -0.918 174.087 174.900 0.176 0.000 1.345 100 G CA -0.821 44.362 45.100 0.137 0.000 0.871 100 G HN 0.535 nan 8.290 nan 0.000 0.540 101 Q N -0.444 119.414 119.800 0.097 0.000 2.364 101 Q HA 0.469 4.810 4.340 0.001 0.000 0.267 101 Q C 0.673 176.643 176.000 -0.050 0.000 0.999 101 Q CA 0.087 55.910 55.803 0.034 0.000 0.886 101 Q CB 0.996 29.742 28.738 0.014 0.000 1.243 101 Q HN 0.622 nan 8.270 nan 0.000 0.415 102 M N 1.414 120.899 119.600 -0.193 0.000 2.436 102 M HA 0.410 4.891 4.480 0.001 0.000 0.331 102 M C -1.409 174.678 176.300 -0.354 0.000 1.135 102 M CA -0.263 54.719 55.300 -0.530 0.000 0.987 102 M CB 1.882 34.053 32.600 -0.715 0.000 1.687 102 M HN 0.485 nan 8.290 nan 0.000 0.445 103 S N 3.213 118.662 115.700 -0.419 0.000 2.532 103 S HA 0.452 4.922 4.470 0.001 0.000 0.299 103 S C -1.004 173.363 174.600 -0.388 0.000 1.105 103 S CA -0.713 57.257 58.200 -0.383 0.000 1.018 103 S CB 1.897 64.708 63.200 -0.649 0.000 1.021 103 S HN 0.709 nan 8.310 nan 0.000 0.483 104 E N 2.462 122.532 120.200 -0.217 0.000 2.175 104 E HA 0.547 4.898 4.350 0.001 0.000 0.278 104 E C -1.183 175.383 176.600 -0.056 0.000 0.969 104 E CA -0.456 55.854 56.400 -0.151 0.000 0.796 104 E CB 0.818 30.477 29.700 -0.069 0.000 1.104 104 E HN 0.516 nan 8.360 nan 0.000 0.395 105 I N 2.760 123.278 120.570 -0.087 0.000 2.509 105 I HA 0.213 4.383 4.170 0.001 0.000 0.293 105 I C 0.689 176.910 176.117 0.173 0.000 1.020 105 I CA -0.342 60.983 61.300 0.042 0.000 1.088 105 I CB 2.121 40.051 38.000 -0.118 0.000 1.267 105 I HN 0.634 nan 8.210 nan 0.000 0.430 106 T N -1.392 113.348 114.554 0.311 0.000 3.058 106 T HA 0.328 4.679 4.350 0.001 0.000 0.278 106 T C -0.079 174.844 174.700 0.371 0.000 0.974 106 T CA -0.294 62.047 62.100 0.400 0.000 0.893 106 T CB 0.129 69.141 68.868 0.239 0.000 1.138 106 T HN 0.431 nan 8.240 nan 0.000 0.529 107 D N 1.092 121.714 120.400 0.369 0.000 2.570 107 D HA 0.373 5.014 4.640 0.001 0.000 0.244 107 D C -1.269 175.182 176.300 0.251 0.000 1.178 107 D CA -0.543 53.571 54.000 0.190 0.000 0.881 107 D CB 1.549 42.425 40.800 0.127 0.000 1.453 107 D HN -0.006 nan 8.370 nan 0.000 0.447 108 D N 0.282 120.751 120.400 0.114 0.000 2.423 108 D HA 0.112 4.752 4.640 0.001 0.000 0.238 108 D C -0.283 176.170 176.300 0.255 0.000 1.142 108 D CA 0.298 54.409 54.000 0.185 0.000 0.884 108 D CB 0.840 41.689 40.800 0.081 0.000 1.199 108 D HN 0.168 nan 8.370 nan 0.000 0.438 109 C N 4.470 123.978 119.300 0.346 0.000 2.534 109 C HA 0.293 4.754 4.460 0.001 0.000 0.309 109 C C -1.661 173.440 174.990 0.184 0.000 1.072 109 C CA -1.691 57.479 59.018 0.254 0.000 1.441 109 C CB 0.531 28.440 27.740 0.281 0.000 1.906 109 C HN 0.457 nan 8.230 nan 0.000 0.429 110 P HA 0.005 nan 4.420 nan 0.000 0.226 110 P C 0.243 177.383 177.300 -0.266 0.000 1.153 110 P CA 1.103 63.961 63.100 -0.404 0.000 0.777 110 P CB 0.333 31.823 31.700 -0.349 0.000 0.794 111 S N -0.887 114.750 115.700 -0.104 0.000 2.680 111 S HA 0.292 4.763 4.470 0.001 0.000 0.262 111 S C 0.337 174.937 174.600 -0.001 0.000 1.138 111 S CA -0.616 57.540 58.200 -0.073 0.000 1.072 111 S CB 0.282 63.422 63.200 -0.100 0.000 1.097 111 S HN -0.193 nan 8.310 nan 0.000 0.468 112 L N 4.625 125.887 121.223 0.065 0.000 2.141 112 L HA 0.107 4.448 4.340 0.001 0.000 0.209 112 L C 2.518 179.463 176.870 0.125 0.000 1.094 112 L CA 2.023 56.968 54.840 0.176 0.000 0.763 112 L CB -0.415 41.744 42.059 0.166 0.000 0.908 112 L HN 0.839 nan 8.230 nan 0.000 0.437 113 Q N -0.264 119.554 119.800 0.029 0.000 2.061 113 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 113 Q C 1.775 177.660 176.000 -0.192 0.000 0.984 113 Q CA 2.257 58.035 55.803 -0.042 0.000 0.846 113 Q CB -0.269 28.440 28.738 -0.049 0.000 0.902 113 Q HN 0.485 nan 8.270 nan 0.000 0.421 114 D N -0.771 119.523 120.400 -0.177 0.000 2.117 114 D HA -0.124 4.516 4.640 0.001 0.000 0.198 114 D C 1.816 177.955 176.300 -0.268 0.000 0.982 114 D CA 0.889 54.742 54.000 -0.245 0.000 0.828 114 D CB -0.108 40.601 40.800 -0.152 0.000 0.967 114 D HN 0.120 nan 8.370 nan 0.000 0.464 115 R N -0.549 119.821 120.500 -0.216 0.000 2.100 115 R HA 0.047 4.388 4.340 0.001 0.000 0.220 115 R C 1.141 177.188 176.300 -0.423 0.000 1.091 115 R CA 0.643 56.514 56.100 -0.381 0.000 0.986 115 R CB -0.134 29.841 30.300 -0.541 0.000 0.888 115 R HN 0.204 nan 8.270 nan 0.000 0.444 116 F N -1.102 118.903 119.950 0.091 0.000 2.746 116 F HA 0.222 4.750 4.527 0.001 0.000 0.320 116 F C -0.185 175.767 175.800 0.253 0.000 1.097 116 F CA -0.431 57.663 58.000 0.156 0.000 1.195 116 F CB 0.079 39.118 39.000 0.064 0.000 1.056 116 F HN 0.091 nan 8.300 nan 0.000 0.562 117 H N -0.034 119.113 119.070 0.128 0.000 2.713 117 H HA -0.144 4.413 4.556 0.001 0.000 0.311 117 H C -0.687 174.702 175.328 0.103 0.000 1.175 117 H CA -0.121 55.979 56.048 0.086 0.000 1.143 117 H CB -1.669 28.130 29.762 0.061 0.000 1.434 117 H HN 0.080 nan 8.280 nan 0.000 0.418 118 L N 0.459 121.791 121.223 0.182 0.000 2.385 118 L HA 0.539 4.880 4.340 0.001 0.000 0.273 118 L C 1.198 178.134 176.870 0.110 0.000 0.990 118 L CA 0.416 55.347 54.840 0.151 0.000 0.821 118 L CB 1.906 44.065 42.059 0.166 0.000 1.279 118 L HN 0.341 nan 8.230 nan 0.000 0.412 119 T N -0.955 113.658 114.554 0.100 0.000 3.010 119 T HA 0.418 4.768 4.350 0.001 0.000 0.257 119 T C 0.254 175.013 174.700 0.098 0.000 1.020 119 T CA -0.062 62.089 62.100 0.085 0.000 0.938 119 T CB 0.149 69.057 68.868 0.068 0.000 1.049 119 T HN 0.538 nan 8.240 nan 0.000 0.522 120 E N 0.304 120.584 120.200 0.133 0.000 2.356 120 E HA 0.651 5.001 4.350 0.001 0.000 0.275 120 E C -1.830 174.898 176.600 0.214 0.000 0.904 120 E CA -1.035 55.463 56.400 0.163 0.000 0.757 120 E CB 3.141 33.000 29.700 0.266 0.000 1.232 120 E HN -0.027 nan 8.360 nan 0.000 0.442 121 V N 2.298 122.326 119.914 0.190 0.000 2.531 121 V HA 0.205 4.325 4.120 0.001 0.000 0.301 121 V C 0.054 176.339 176.094 0.317 0.000 1.034 121 V CA -0.519 61.921 62.300 0.233 0.000 0.865 121 V CB 1.501 33.371 31.823 0.079 0.000 0.995 121 V HN 0.799 nan 8.190 nan 0.000 0.424 122 H N 2.114 121.358 119.070 0.291 0.000 2.740 122 H HA 0.297 4.854 4.556 0.001 0.000 0.265 122 H C 0.531 176.030 175.328 0.285 0.000 0.978 122 H CA 0.631 56.853 56.048 0.291 0.000 1.198 122 H CB 1.346 31.209 29.762 0.168 0.000 1.467 122 H HN 0.709 nan 8.280 nan 0.000 0.511 123 S N 0.561 116.524 115.700 0.438 0.000 2.587 123 S HA 0.550 5.021 4.470 0.001 0.000 0.269 123 S C -1.330 173.574 174.600 0.506 0.000 1.154 123 S CA -1.037 57.398 58.200 0.392 0.000 0.824 123 S CB 2.295 65.463 63.200 -0.054 0.000 1.118 123 S HN 0.191 nan 8.310 nan 0.000 0.462 124 L N -1.336 120.237 121.223 0.583 0.000 2.710 124 L HA 0.739 5.079 4.340 0.001 0.000 0.260 124 L C -1.171 176.018 176.870 0.532 0.000 0.993 124 L CA -0.823 54.286 54.840 0.449 0.000 0.877 124 L CB 1.714 43.766 42.059 -0.012 0.000 1.461 124 L HN 0.931 nan 8.230 nan 0.000 0.413 125 N N 0.291 119.155 118.700 0.274 0.000 2.448 125 N HA 0.649 5.389 4.740 0.001 0.000 0.279 125 N C -1.617 173.941 175.510 0.079 0.000 1.025 125 N CA -0.651 52.492 53.050 0.156 0.000 0.898 125 N CB 2.080 40.514 38.487 -0.090 0.000 1.303 125 N HN 0.585 nan 8.380 nan 0.000 0.495 126 V N 5.488 125.493 119.914 0.152 0.000 2.368 126 V HA 0.144 4.264 4.120 0.001 0.000 0.266 126 V C 1.190 177.357 176.094 0.121 0.000 1.045 126 V CA -0.201 62.161 62.300 0.103 0.000 0.899 126 V CB 0.985 32.928 31.823 0.201 0.000 1.006 126 V HN 0.747 nan 8.190 nan 0.000 0.470 127 L N 3.865 125.143 121.223 0.092 0.000 2.249 127 L HA 0.251 4.592 4.340 0.001 0.000 0.207 127 L C 0.615 177.533 176.870 0.079 0.000 1.090 127 L CA 0.913 55.795 54.840 0.070 0.000 0.802 127 L CB 0.134 42.218 42.059 0.043 0.000 0.947 127 L HN 0.684 nan 8.230 nan 0.000 0.453 128 E N -1.010 119.269 120.200 0.131 0.000 2.352 128 E HA 0.548 4.899 4.350 0.001 0.000 0.280 128 E C -0.529 176.112 176.600 0.069 0.000 0.930 128 E CA -0.480 55.948 56.400 0.046 0.000 0.765 128 E CB 1.921 31.615 29.700 -0.009 0.000 1.219 128 E HN 0.043 nan 8.360 nan 0.000 0.434 129 G N 1.314 110.015 108.800 -0.165 0.000 2.781 129 G HA2 -0.162 3.798 3.960 0.001 0.000 0.683 129 G HA3 -0.162 3.798 3.960 0.001 0.000 0.683 129 G C -0.562 174.374 174.900 0.060 0.000 1.390 129 G CA -0.436 44.434 45.100 -0.382 0.000 0.850 129 G HN 0.462 nan 8.290 nan 0.000 0.557 130 S N -0.382 115.355 115.700 0.062 0.000 2.593 130 S HA 0.840 5.310 4.470 0.001 0.000 0.297 130 S C -0.818 173.831 174.600 0.082 0.000 1.112 130 S CA -0.209 58.095 58.200 0.172 0.000 1.043 130 S CB 1.292 64.550 63.200 0.096 0.000 1.054 130 S HN 0.619 nan 8.310 nan 0.000 0.516 131 W N 0.416 121.760 121.300 0.074 0.000 3.033 131 W HA 0.621 5.281 4.660 0.000 0.000 0.336 131 W C -1.345 175.127 176.519 -0.079 0.000 1.173 131 W CA -0.728 56.618 57.345 0.001 0.000 1.185 131 W CB 1.179 30.627 29.460 -0.020 0.000 1.425 131 W HN 0.305 nan 8.180 nan 0.000 0.536 132 V N 3.766 123.756 119.914 0.127 0.000 2.495 132 V HA 0.456 4.576 4.120 0.001 0.000 0.298 132 V C -0.109 175.893 176.094 -0.154 0.000 1.031 132 V CA -1.027 61.204 62.300 -0.114 0.000 0.871 132 V CB 1.145 32.792 31.823 -0.294 0.000 0.988 132 V HN 0.361 nan 8.190 nan 0.000 0.432 133 L N 4.650 125.744 121.223 -0.215 0.000 2.325 133 L HA 0.589 4.929 4.340 0.001 0.000 0.279 133 L C -1.125 175.617 176.870 -0.214 0.000 1.054 133 L CA -0.520 54.258 54.840 -0.103 0.000 0.804 133 L CB 1.377 43.380 42.059 -0.092 0.000 1.200 133 L HN 0.573 nan 8.230 nan 0.000 0.436 134 Y N 0.098 120.479 120.300 0.134 0.000 2.462 134 Y HA 0.138 4.688 4.550 0.001 0.000 0.346 134 Y C 0.971 176.942 175.900 0.118 0.000 0.976 134 Y CA -0.645 57.506 58.100 0.085 0.000 1.044 134 Y CB 1.834 40.361 38.460 0.111 0.000 1.230 134 Y HN 0.593 nan 8.280 nan 0.000 0.455 135 E N 1.900 122.249 120.200 0.248 0.000 2.204 135 E HA -0.087 4.263 4.350 0.001 0.000 0.195 135 E C -0.123 176.566 176.600 0.148 0.000 0.990 135 E CA 1.090 57.617 56.400 0.212 0.000 0.821 135 E CB 0.292 30.085 29.700 0.156 0.000 0.750 135 E HN 0.470 nan 8.360 nan 0.000 0.477 136 M N 0.031 119.711 119.600 0.134 0.000 2.690 136 M HA 0.413 4.893 4.480 0.001 0.000 0.302 136 M C -2.482 173.819 176.300 0.000 0.000 1.234 136 M CA -2.605 52.727 55.300 0.054 0.000 0.853 136 M CB 1.166 33.782 32.600 0.026 0.000 1.748 136 M HN -0.315 nan 8.290 nan 0.000 0.469 137 P HA 0.094 nan 4.420 nan 0.000 0.269 137 P C -0.114 177.025 177.300 -0.269 0.000 1.217 137 P CA 0.534 63.544 63.100 -0.149 0.000 0.783 137 P CB 0.365 31.993 31.700 -0.120 0.000 0.898 138 S N 0.293 115.692 115.700 -0.502 0.000 3.641 138 S HA -0.216 4.255 4.470 0.001 0.000 0.346 138 S C -0.257 173.950 174.600 -0.654 0.000 1.074 138 S CA 0.922 58.691 58.200 -0.717 0.000 1.026 138 S CB -2.458 60.532 63.200 -0.350 0.000 0.908 138 S HN 0.495 nan 8.310 nan 0.000 0.479 139 Y N -2.272 117.757 120.300 -0.451 0.000 3.305 139 Y HA -0.249 4.302 4.550 0.001 0.000 0.209 139 Y C 0.675 176.202 175.900 -0.621 0.000 1.354 139 Y CA 0.444 57.916 58.100 -1.047 0.000 1.392 139 Y CB -1.858 36.035 38.460 -0.945 0.000 1.446 139 Y HN 0.425 nan 8.280 nan 0.000 0.553 140 R N 0.118 120.494 120.500 -0.207 0.000 2.828 140 R HA 0.823 5.163 4.340 0.001 0.000 0.264 140 R C 1.044 177.395 176.300 0.086 0.000 1.022 140 R CA -0.329 55.751 56.100 -0.034 0.000 1.021 140 R CB 1.460 31.733 30.300 -0.046 0.000 1.163 140 R HN 0.666 nan 8.270 nan 0.000 0.494 141 G N 1.025 109.871 108.800 0.077 0.000 2.681 141 G HA2 -0.264 3.696 3.960 0.001 0.000 0.220 141 G HA3 -0.264 3.696 3.960 0.001 0.000 0.220 141 G C -0.845 174.090 174.900 0.057 0.000 1.353 141 G CA -0.645 44.497 45.100 0.070 0.000 0.872 141 G HN 0.521 nan 8.290 nan 0.000 0.557 142 R N 0.711 121.197 120.500 -0.024 0.000 2.643 142 R HA 0.404 4.745 4.340 0.001 0.000 0.270 142 R C 0.806 176.855 176.300 -0.419 0.000 1.061 142 R CA 0.589 56.573 56.100 -0.195 0.000 1.107 142 R CB 0.392 30.555 30.300 -0.228 0.000 0.999 142 R HN 0.782 nan 8.270 nan 0.000 0.460 143 Q N 1.491 120.971 119.800 -0.534 0.000 2.399 143 Q HA 0.456 4.797 4.340 0.001 0.000 0.276 143 Q C -1.431 174.122 176.000 -0.745 0.000 1.098 143 Q CA -0.972 54.417 55.803 -0.690 0.000 0.827 143 Q CB 1.783 30.213 28.738 -0.513 0.000 1.386 143 Q HN 0.480 nan 8.270 nan 0.000 0.443 144 Y N 0.570 120.771 120.300 -0.166 0.000 2.386 144 Y HA 0.401 4.952 4.550 0.001 0.000 0.334 144 Y C -0.974 174.858 175.900 -0.114 0.000 1.002 144 Y CA -1.089 56.981 58.100 -0.050 0.000 1.068 144 Y CB 1.737 40.240 38.460 0.072 0.000 1.203 144 Y HN 0.637 nan 8.280 nan 0.000 0.443 145 L N 5.024 126.295 121.223 0.080 0.000 2.326 145 L HA 0.642 4.982 4.340 0.001 0.000 0.278 145 L C -1.293 175.618 176.870 0.069 0.000 1.092 145 L CA -0.346 54.521 54.840 0.044 0.000 0.810 145 L CB 0.497 42.591 42.059 0.057 0.000 1.153 145 L HN 0.601 nan 8.230 nan 0.000 0.439 146 L N 5.893 127.141 121.223 0.042 0.000 2.372 146 L HA 0.598 4.938 4.340 0.001 0.000 0.274 146 L C -0.236 176.739 176.870 0.176 0.000 0.988 146 L CA -0.832 54.020 54.840 0.020 0.000 0.833 146 L CB 1.359 43.278 42.059 -0.233 0.000 1.236 146 L HN 0.546 nan 8.230 nan 0.000 0.410 147 R N 2.086 122.744 120.500 0.264 0.000 2.573 147 R HA 0.504 4.845 4.340 0.001 0.000 0.272 147 R C -2.421 174.049 176.300 0.284 0.000 1.009 147 R CA -2.522 53.714 56.100 0.228 0.000 1.059 147 R CB 0.384 30.789 30.300 0.175 0.000 1.112 147 R HN 0.213 nan 8.270 nan 0.000 0.517 148 P HA 0.079 nan 4.420 nan 0.000 0.263 148 P C -0.012 177.389 177.300 0.168 0.000 1.175 148 P CA 0.848 64.054 63.100 0.178 0.000 0.761 148 P CB 0.394 32.148 31.700 0.091 0.000 0.794 149 G N 1.842 110.746 108.800 0.174 0.000 2.362 149 G HA2 0.069 4.030 3.960 0.001 0.000 0.288 149 G HA3 0.069 4.030 3.960 0.001 0.000 0.288 149 G C -1.788 173.174 174.900 0.104 0.000 1.305 149 G CA -0.751 44.387 45.100 0.063 0.000 0.910 149 G HN 0.414 nan 8.290 nan 0.000 0.518 150 E N -0.402 119.785 120.200 -0.021 0.000 2.166 150 E HA 0.553 4.904 4.350 0.001 0.000 0.275 150 E C -1.591 175.025 176.600 0.027 0.000 0.941 150 E CA -0.499 56.013 56.400 0.186 0.000 0.784 150 E CB 1.959 31.802 29.700 0.238 0.000 1.115 150 E HN 0.383 nan 8.360 nan 0.000 0.399 151 Y N 1.513 122.035 120.300 0.370 0.000 2.488 151 Y HA 0.261 4.811 4.550 0.001 0.000 0.330 151 Y C 0.856 176.831 175.900 0.125 0.000 1.013 151 Y CA -0.570 57.704 58.100 0.289 0.000 1.304 151 Y CB 1.021 39.775 38.460 0.490 0.000 1.098 151 Y HN 0.421 nan 8.280 nan 0.000 0.498 152 R N 1.170 121.627 120.500 -0.072 0.000 2.193 152 R HA 0.177 4.518 4.340 0.001 0.000 0.213 152 R C 0.178 176.306 176.300 -0.287 0.000 1.055 152 R CA 0.758 56.606 56.100 -0.420 0.000 0.995 152 R CB 0.330 30.373 30.300 -0.429 0.000 0.893 152 R HN 0.452 nan 8.270 nan 0.000 0.459 153 R N -0.673 119.680 120.500 -0.246 0.000 2.808 153 R HA 0.119 4.460 4.340 0.001 0.000 0.272 153 R C 0.089 175.931 176.300 -0.763 0.000 0.995 153 R CA -0.701 55.141 56.100 -0.429 0.000 0.917 153 R CB 0.662 30.651 30.300 -0.519 0.000 1.217 153 R HN -0.017 nan 8.270 nan 0.000 0.471 154 Y N -0.163 119.565 120.300 -0.953 0.000 2.384 154 Y HA -0.074 4.477 4.550 0.001 0.000 0.289 154 Y C 1.448 176.530 175.900 -1.364 0.000 1.152 154 Y CA 0.953 57.959 58.100 -1.824 0.000 1.258 154 Y CB -0.721 37.122 38.460 -1.028 0.000 0.979 154 Y HN 0.431 nan 8.280 nan 0.000 0.549 155 L N 0.448 121.201 121.223 -0.785 0.000 2.131 155 L HA -0.182 4.159 4.340 0.001 0.000 0.210 155 L C 1.864 178.554 176.870 -0.301 0.000 1.092 155 L CA 1.453 56.039 54.840 -0.424 0.000 0.759 155 L CB -0.582 41.249 42.059 -0.379 0.000 0.903 155 L HN 0.185 nan 8.230 nan 0.000 0.435 156 D N -0.278 119.947 120.400 -0.293 0.000 2.218 156 D HA -0.186 4.455 4.640 0.001 0.000 0.204 156 D C 1.557 178.049 176.300 0.319 0.000 0.976 156 D CA 1.213 55.224 54.000 0.018 0.000 0.853 156 D CB -0.116 40.750 40.800 0.109 0.000 0.939 156 D HN 0.665 nan 8.370 nan 0.000 0.481 157 W N -0.892 120.506 121.300 0.164 0.000 3.123 157 W HA 0.519 5.180 4.660 0.001 0.000 0.383 157 W C 1.059 177.593 176.519 0.025 0.000 1.102 157 W CA -0.144 57.261 57.345 0.099 0.000 1.865 157 W CB -0.236 29.149 29.460 -0.125 0.000 1.111 157 W HN -0.029 nan 8.180 nan 0.000 0.621 158 G N 0.407 109.214 108.800 0.012 0.000 2.143 158 G HA2 -0.072 3.889 3.960 0.001 0.000 0.249 158 G HA3 -0.072 3.889 3.960 0.001 0.000 0.249 158 G C 0.460 175.351 174.900 -0.015 0.000 0.981 158 G CA -0.185 44.944 45.100 0.048 0.000 0.665 158 G HN 0.834 nan 8.290 nan 0.000 0.528 159 A N -0.498 122.119 122.820 -0.339 0.000 2.257 159 A HA 0.833 5.154 4.320 0.001 0.000 0.289 159 A C 1.376 178.881 177.584 -0.130 0.000 1.095 159 A CA 0.255 52.066 52.037 -0.377 0.000 0.836 159 A CB 0.345 18.877 19.000 -0.780 0.000 1.111 159 A HN 0.207 nan 8.150 nan 0.000 0.497 160 M N 0.422 119.952 119.600 -0.116 0.000 2.501 160 M HA 0.088 4.569 4.480 0.001 0.000 0.261 160 M C 0.420 176.486 176.300 -0.390 0.000 1.129 160 M CA 0.863 56.105 55.300 -0.096 0.000 1.126 160 M CB -1.098 31.486 32.600 -0.027 0.000 1.359 160 M HN 0.894 nan 8.290 nan 0.000 0.471 161 N N -1.562 116.669 118.700 -0.783 0.000 3.039 161 N HA 0.400 5.140 4.740 0.001 0.000 0.257 161 N C -0.491 174.319 175.510 -1.167 0.000 1.497 161 N CA -0.416 51.912 53.050 -1.204 0.000 0.861 161 N CB 1.441 39.637 38.487 -0.485 0.000 1.479 161 N HN -0.141 nan 8.380 nan 0.000 0.547 162 A N -0.372 121.932 122.820 -0.860 0.000 2.415 162 A HA 0.059 4.380 4.320 0.001 0.000 0.248 162 A C 0.563 178.062 177.584 -0.141 0.000 1.299 162 A CA -0.121 51.652 52.037 -0.440 0.000 0.899 162 A CB -0.407 18.117 19.000 -0.794 0.000 0.997 162 A HN 0.560 nan 8.150 nan 0.000 0.506 163 K N 1.003 121.345 120.400 -0.096 0.000 2.383 163 K HA 0.393 4.713 4.320 0.001 0.000 0.286 163 K C -1.444 175.216 176.600 0.100 0.000 1.051 163 K CA 0.177 56.476 56.287 0.020 0.000 0.974 163 K CB 0.467 32.974 32.500 0.012 0.000 0.968 163 K HN 0.032 nan 8.250 nan 0.000 0.475 164 V N 3.866 123.844 119.914 0.106 0.000 2.577 164 V HA 0.331 4.451 4.120 0.001 0.000 0.303 164 V C 0.684 176.845 176.094 0.112 0.000 1.042 164 V CA -0.455 61.924 62.300 0.131 0.000 0.872 164 V CB 1.785 33.659 31.823 0.086 0.000 0.998 164 V HN 1.037 nan 8.190 nan 0.000 0.423 165 G N 2.726 111.601 108.800 0.125 0.000 2.784 165 G HA2 0.424 4.385 3.960 0.001 0.000 0.208 165 G HA3 0.424 4.385 3.960 0.001 0.000 0.208 165 G C 0.304 175.247 174.900 0.072 0.000 1.120 165 G CA 0.783 45.930 45.100 0.078 0.000 0.774 165 G HN 0.896 nan 8.290 nan 0.000 0.528 166 S N -0.905 114.885 115.700 0.151 0.000 2.611 166 S HA 0.722 5.193 4.470 0.001 0.000 0.268 166 S C -1.528 173.317 174.600 0.408 0.000 1.156 166 S CA -0.855 57.456 58.200 0.185 0.000 0.817 166 S CB 1.754 64.917 63.200 -0.063 0.000 1.122 166 S HN 0.928 nan 8.310 nan 0.000 0.466 167 L N -1.573 119.949 121.223 0.498 0.000 2.622 167 L HA 0.987 5.327 4.340 0.001 0.000 0.258 167 L C -0.870 176.332 176.870 0.553 0.000 0.996 167 L CA -0.976 54.175 54.840 0.519 0.000 0.858 167 L CB 1.571 43.789 42.059 0.266 0.000 1.449 167 L HN 1.220 nan 8.230 nan 0.000 0.411 168 R N -0.619 120.145 120.500 0.440 0.000 2.716 168 R HA 0.701 5.041 4.340 0.001 0.000 0.271 168 R C -1.376 174.882 176.300 -0.070 0.000 1.028 168 R CA -1.115 55.073 56.100 0.146 0.000 0.883 168 R CB 1.355 31.511 30.300 -0.241 0.000 1.250 168 R HN 0.662 nan 8.270 nan 0.000 0.465 169 R N 0.900 121.078 120.500 -0.537 0.000 2.438 169 R HA 0.280 4.621 4.340 0.001 0.000 0.287 169 R C -0.328 175.665 176.300 -0.511 0.000 1.077 169 R CA -0.608 54.904 56.100 -0.980 0.000 1.034 169 R CB 1.242 30.549 30.300 -1.655 0.000 0.993 169 R HN 0.280 nan 8.270 nan 0.000 0.459 170 V N 4.762 124.497 119.914 -0.299 0.000 2.530 170 V HA 0.011 4.132 4.120 0.001 0.000 0.282 170 V C 1.097 177.170 176.094 -0.035 0.000 1.048 170 V CA 0.253 62.497 62.300 -0.094 0.000 0.997 170 V CB 1.368 33.194 31.823 0.005 0.000 0.987 170 V HN 0.780 nan 8.190 nan 0.000 0.477 171 M N 1.269 120.846 119.600 -0.039 0.000 2.428 171 M HA 0.220 4.701 4.480 0.001 0.000 0.239 171 M C 0.097 176.436 176.300 0.064 0.000 1.121 171 M CA -0.049 55.256 55.300 0.009 0.000 1.019 171 M CB -0.378 32.200 32.600 -0.036 0.000 1.485 171 M HN 0.545 nan 8.290 nan 0.000 0.484 172 D N 0.578 121.013 120.400 0.058 0.000 2.458 172 D HA -0.031 4.609 4.640 0.001 0.000 0.243 172 D C 0.667 177.008 176.300 0.069 0.000 1.146 172 D CA 0.188 54.238 54.000 0.084 0.000 0.877 172 D CB 1.007 41.848 40.800 0.068 0.000 1.176 172 D HN 0.085 nan 8.370 nan 0.000 0.461 173 F N 2.310 122.223 119.950 -0.061 0.000 2.262 173 F HA 0.041 4.568 4.527 0.000 0.000 0.292 173 F C 0.245 175.839 175.800 -0.343 0.000 1.081 173 F CA 0.784 58.644 58.000 -0.232 0.000 1.355 173 F CB 0.158 38.959 39.000 -0.332 0.000 1.069 173 F HN 0.277 nan 8.300 nan 0.000 0.506 174 Y N 0.000 120.314 120.300 0.024 0.000 2.660 174 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 174 Y CA 0.000 58.077 58.100 -0.038 0.000 1.940 174 Y CB 0.000 38.506 38.460 0.077 0.000 1.050 174 Y HN 0.000 nan 8.280 nan 0.000 0.758