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 2qlw_1_B DATA FIRST_RESID -1 DATA SEQUENCE GDXTLEKHAF KXQLNPGXEA EYRKRHDEIW PELVDLLHQS GASDYSIHLD DATA SEQUENCE RETNTLFGVL TRPKDHTXAS LPDHPVXKKW WAHXADIXAT NPDNSPVQSD DATA SEQUENCE LVTLFHXP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 -1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 -1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 L N 3.406 124.627 121.223 -0.004 0.000 2.397 3 L HA 0.594 4.936 4.340 0.004 0.000 0.271 3 L C 0.771 177.617 176.870 -0.041 0.000 1.148 3 L CA -0.217 54.612 54.840 -0.019 0.000 0.825 3 L CB 0.536 42.578 42.059 -0.028 0.000 1.117 3 L HN 0.763 nan 8.230 nan 0.000 0.456 4 E N 2.155 122.327 120.200 -0.047 0.000 2.393 4 E HA 0.513 4.865 4.350 0.004 0.000 0.273 4 E C -1.511 175.042 176.600 -0.078 0.000 0.918 4 E CA -1.236 55.127 56.400 -0.063 0.000 0.773 4 E CB 1.917 31.611 29.700 -0.010 0.000 1.275 4 E HN 0.194 nan 8.360 nan 0.000 0.451 5 K N 1.224 121.566 120.400 -0.098 0.000 2.118 5 K HA 0.315 4.637 4.320 0.004 0.000 0.267 5 K C -1.008 175.634 176.600 0.070 0.000 0.991 5 K CA -0.643 55.613 56.287 -0.052 0.000 0.916 5 K CB 0.956 33.390 32.500 -0.109 0.000 1.041 5 K HN 0.641 nan 8.250 nan 0.000 0.455 6 H N -0.212 118.852 119.070 -0.010 0.000 2.744 6 H HA 0.551 5.109 4.556 0.004 0.000 0.339 6 H C -1.651 173.758 175.328 0.135 0.000 1.004 6 H CA -0.490 55.589 56.048 0.051 0.000 1.257 6 H CB 1.250 31.014 29.762 0.003 0.000 1.552 6 H HN 0.662 nan 8.280 nan 0.000 0.522 7 A N 4.526 127.222 122.820 -0.207 0.000 2.380 7 A HA 0.789 5.111 4.320 0.004 0.000 0.315 7 A C -1.497 175.996 177.584 -0.151 0.000 1.101 7 A CA -0.490 51.409 52.037 -0.230 0.000 0.771 7 A CB 0.840 19.783 19.000 -0.094 0.000 1.287 7 A HN 0.699 nan 8.150 nan 0.000 0.436 8 F N -0.798 119.061 119.950 -0.152 0.000 2.713 8 F HA 0.735 5.265 4.527 0.005 0.000 0.311 8 F C -0.533 175.260 175.800 -0.012 0.000 1.141 8 F CA -1.085 56.863 58.000 -0.087 0.000 0.939 8 F CB 1.212 40.134 39.000 -0.130 0.000 1.325 8 F HN 0.748 nan 8.300 nan 0.000 0.453 12 L N 3.358 124.474 121.223 -0.178 0.000 2.334 12 L HA 0.621 4.964 4.340 0.004 0.000 0.277 12 L C -0.527 176.278 176.870 -0.108 0.000 1.075 12 L CA -0.017 54.718 54.840 -0.176 0.000 0.804 12 L CB 1.004 42.897 42.059 -0.276 0.000 1.174 12 L HN 0.712 nan 8.230 nan 0.000 0.438 13 N N 4.431 123.087 118.700 -0.072 0.000 2.453 13 N HA 0.223 4.965 4.740 0.004 0.000 0.253 13 N C -2.390 173.091 175.510 -0.048 0.000 1.252 13 N CA -1.208 51.811 53.050 -0.052 0.000 0.917 13 N CB -0.119 38.346 38.487 -0.035 0.000 1.117 13 N HN 0.437 nan 8.380 nan 0.000 0.442 14 P HA 0.168 nan 4.420 nan 0.000 0.265 14 P C 0.526 177.811 177.300 -0.024 0.000 1.193 14 P CA 0.641 63.721 63.100 -0.033 0.000 0.765 14 P CB 0.182 31.867 31.700 -0.026 0.000 0.823 18 A N 1.274 124.126 122.820 0.055 0.000 1.902 18 A HA -0.191 4.131 4.320 0.004 0.000 0.217 18 A C 1.985 179.613 177.584 0.073 0.000 1.181 18 A CA 2.091 54.162 52.037 0.057 0.000 0.623 18 A CB -0.592 18.429 19.000 0.036 0.000 0.818 18 A HN 0.343 nan 8.150 nan 0.000 0.443 19 E N -1.151 119.091 120.200 0.070 0.000 2.072 19 E HA -0.204 4.148 4.350 0.004 0.000 0.191 19 E C 1.773 178.428 176.600 0.093 0.000 0.985 19 E CA 1.609 58.044 56.400 0.059 0.000 0.801 19 E CB -0.550 29.170 29.700 0.033 0.000 0.750 19 E HN 0.667 nan 8.360 nan 0.000 0.452 20 Y N 0.937 121.244 120.300 0.011 0.000 2.181 20 Y HA -0.181 4.370 4.550 0.003 0.000 0.288 20 Y C 2.487 178.468 175.900 0.136 0.000 1.146 20 Y CA 2.307 60.444 58.100 0.062 0.000 1.164 20 Y CB -0.127 38.336 38.460 0.004 0.000 0.982 20 Y HN -0.022 nan 8.280 nan 0.000 0.515 21 R N 0.742 121.382 120.500 0.233 0.000 2.083 21 R HA -0.203 4.139 4.340 0.004 0.000 0.237 21 R C 2.488 178.846 176.300 0.097 0.000 1.137 21 R CA 1.820 58.005 56.100 0.141 0.000 0.951 21 R CB -0.349 30.014 30.300 0.105 0.000 0.851 21 R HN 0.190 nan 8.270 nan 0.000 0.434 22 K N 1.112 121.559 120.400 0.077 0.000 2.063 22 K HA -0.173 4.149 4.320 0.004 0.000 0.208 22 K C 1.952 178.585 176.600 0.054 0.000 1.048 22 K CA 1.615 57.937 56.287 0.059 0.000 0.928 22 K CB -0.174 32.356 32.500 0.049 0.000 0.713 22 K HN 0.247 nan 8.250 nan 0.000 0.442 23 R N -0.749 119.763 120.500 0.021 0.000 2.115 23 R HA -0.100 4.242 4.340 0.004 0.000 0.230 23 R C 2.273 178.554 176.300 -0.031 0.000 1.111 23 R CA 1.422 57.509 56.100 -0.022 0.000 0.976 23 R CB -0.341 29.834 30.300 -0.208 0.000 0.870 23 R HN 0.395 nan 8.270 nan 0.000 0.445 24 H N 0.173 119.211 119.070 -0.053 0.000 2.436 24 H HA -0.024 4.534 4.556 0.004 0.000 0.294 24 H C 1.459 176.768 175.328 -0.031 0.000 1.048 24 H CA 1.114 57.137 56.048 -0.041 0.000 1.353 24 H CB 0.011 29.675 29.762 -0.163 0.000 1.414 24 H HN 0.108 nan 8.280 nan 0.000 0.536 25 D N 0.790 121.240 120.400 0.083 0.000 2.149 25 D HA -0.128 4.514 4.640 0.004 0.000 0.198 25 D C 0.830 177.156 176.300 0.044 0.000 0.990 25 D CA 1.181 55.212 54.000 0.051 0.000 0.839 25 D CB -0.100 40.730 40.800 0.051 0.000 0.948 25 D HN 0.566 nan 8.370 nan 0.000 0.460 26 E N 0.120 120.358 120.200 0.062 0.000 2.370 26 E HA 0.145 4.497 4.350 0.004 0.000 0.194 26 E C 0.530 177.190 176.600 0.101 0.000 1.057 26 E CA -0.392 56.065 56.400 0.096 0.000 1.011 26 E CB 0.512 30.292 29.700 0.133 0.000 1.132 26 E HN 0.296 nan 8.360 nan 0.000 0.450 27 I N 1.750 122.302 120.570 -0.029 0.000 2.815 27 I HA -0.092 4.080 4.170 0.004 0.000 0.291 27 I C -0.014 176.032 176.117 -0.118 0.000 1.209 27 I CA -0.376 60.762 61.300 -0.271 0.000 1.431 27 I CB 0.400 38.133 38.000 -0.445 0.000 1.351 27 I HN 0.118 nan 8.210 nan 0.000 0.585 28 W N 9.001 130.154 121.300 -0.246 0.000 2.251 28 W HA 0.204 4.867 4.660 0.004 0.000 0.327 28 W C -1.404 175.003 176.519 -0.187 0.000 1.361 28 W CA -2.336 54.915 57.345 -0.156 0.000 1.234 28 W CB -0.777 28.614 29.460 -0.115 0.000 1.212 28 W HN 0.465 nan 8.180 nan 0.000 0.557 29 P HA -0.213 nan 4.420 nan 0.000 0.218 29 P C 0.951 178.248 177.300 -0.005 0.000 1.148 29 P CA 1.893 65.001 63.100 0.012 0.000 0.822 29 P CB 0.424 32.134 31.700 0.016 0.000 0.784 30 E N -0.521 119.699 120.200 0.034 0.000 2.153 30 E HA -0.142 4.210 4.350 0.004 0.000 0.194 30 E C 1.918 178.506 176.600 -0.020 0.000 0.988 30 E CA 0.653 57.060 56.400 0.011 0.000 0.811 30 E CB -1.027 28.685 29.700 0.019 0.000 0.746 30 E HN 0.159 nan 8.360 nan 0.000 0.466 31 L N -0.150 121.057 121.223 -0.027 0.000 2.095 31 L HA -0.067 4.276 4.340 0.004 0.000 0.204 31 L C 1.983 178.699 176.870 -0.257 0.000 1.080 31 L CA 1.182 55.913 54.840 -0.181 0.000 0.759 31 L CB -0.307 41.505 42.059 -0.412 0.000 0.914 31 L HN -0.004 nan 8.230 nan 0.000 0.439 32 V N 0.158 119.916 119.914 -0.261 0.000 2.287 32 V HA -0.306 3.816 4.120 0.004 0.000 0.248 32 V C 2.305 178.178 176.094 -0.368 0.000 1.053 32 V CA 2.022 64.112 62.300 -0.351 0.000 1.027 32 V CB -0.825 30.834 31.823 -0.274 0.000 0.646 32 V HN 0.450 nan 8.190 nan 0.000 0.447 33 D N -0.170 120.130 120.400 -0.166 0.000 2.104 33 D HA -0.161 4.481 4.640 0.004 0.000 0.194 33 D C 1.978 178.236 176.300 -0.070 0.000 0.994 33 D CA 1.279 55.247 54.000 -0.054 0.000 0.830 33 D CB -0.391 40.400 40.800 -0.014 0.000 0.959 33 D HN 0.353 nan 8.370 nan 0.000 0.452 34 L N 0.694 121.845 121.223 -0.120 0.000 2.012 34 L HA -0.128 4.214 4.340 0.004 0.000 0.210 34 L C 2.194 178.966 176.870 -0.163 0.000 1.073 34 L CA 1.418 56.162 54.840 -0.160 0.000 0.748 34 L CB -0.627 41.305 42.059 -0.212 0.000 0.891 34 L HN 0.019 nan 8.230 nan 0.000 0.431 35 L N -1.262 119.852 121.223 -0.180 0.000 2.017 35 L HA -0.272 4.071 4.340 0.004 0.000 0.208 35 L C 2.526 179.372 176.870 -0.039 0.000 1.073 35 L CA 1.723 56.480 54.840 -0.139 0.000 0.745 35 L CB -0.815 41.153 42.059 -0.151 0.000 0.894 35 L HN 0.426 nan 8.230 nan 0.000 0.432 36 H N -0.750 118.294 119.070 -0.044 0.000 2.319 36 H HA -0.212 4.345 4.556 0.003 0.000 0.299 36 H C 2.417 177.726 175.328 -0.032 0.000 1.092 36 H CA 1.315 57.346 56.048 -0.027 0.000 1.302 36 H CB 0.088 29.839 29.762 -0.019 0.000 1.373 36 H HN 0.405 nan 8.280 nan 0.000 0.497 37 Q N 0.119 119.972 119.800 0.088 0.000 2.170 37 Q HA -0.093 4.249 4.340 0.004 0.000 0.203 37 Q C 2.209 178.217 176.000 0.013 0.000 0.976 37 Q CA 1.476 57.298 55.803 0.032 0.000 0.858 37 Q CB 0.208 28.947 28.738 0.002 0.000 0.907 37 Q HN 0.319 nan 8.270 nan 0.000 0.433 38 S N -1.107 114.587 115.700 -0.011 0.000 2.522 38 S HA 0.092 4.564 4.470 0.004 0.000 0.227 38 S C 1.246 175.871 174.600 0.041 0.000 0.986 38 S CA 0.690 58.888 58.200 -0.003 0.000 0.929 38 S CB 0.517 63.687 63.200 -0.050 0.000 0.769 38 S HN 0.657 nan 8.310 nan 0.000 0.529 39 G N 0.666 109.491 108.800 0.040 0.000 2.192 39 G HA2 -0.066 3.896 3.960 0.004 0.000 0.193 39 G HA3 -0.066 3.896 3.960 0.004 0.000 0.193 39 G C 0.073 174.984 174.900 0.018 0.000 0.999 39 G CA -0.295 44.831 45.100 0.045 0.000 0.659 39 G HN 0.773 nan 8.290 nan 0.000 0.503 40 A N 0.327 123.155 122.820 0.015 0.000 2.363 40 A HA 0.866 5.188 4.320 0.004 0.000 0.270 40 A C 0.630 178.288 177.584 0.124 0.000 1.121 40 A CA 0.913 52.952 52.037 0.002 0.000 0.800 40 A CB 0.730 19.688 19.000 -0.071 0.000 1.052 40 A HN 2.002 nan 8.150 nan 0.000 0.493 41 S N 0.686 116.448 115.700 0.104 0.000 2.607 41 S HA 0.545 5.017 4.470 0.004 0.000 0.273 41 S C -0.571 174.117 174.600 0.147 0.000 1.148 41 S CA -0.088 58.207 58.200 0.158 0.000 0.833 41 S CB 1.272 64.515 63.200 0.071 0.000 1.130 41 S HN 1.086 nan 8.310 nan 0.000 0.470 42 D N -0.032 120.465 120.400 0.162 0.000 2.697 42 D HA -0.211 4.431 4.640 0.004 0.000 0.235 42 D C -1.027 175.401 176.300 0.212 0.000 1.167 42 D CA 0.822 54.911 54.000 0.147 0.000 0.656 42 D CB -1.263 39.594 40.800 0.095 0.000 1.025 42 D HN 0.600 nan 8.370 nan 0.000 0.419 43 Y N 1.178 121.521 120.300 0.072 0.000 2.341 43 Y HA 0.526 5.078 4.550 0.003 0.000 0.340 43 Y C -0.201 175.724 175.900 0.043 0.000 0.997 43 Y CA -1.235 56.909 58.100 0.073 0.000 1.149 43 Y CB 0.562 39.070 38.460 0.079 0.000 1.171 43 Y HN 0.119 nan 8.280 nan 0.000 0.494 44 S N 6.223 122.063 115.700 0.233 0.000 2.570 44 S HA 0.856 5.328 4.470 0.004 0.000 0.286 44 S C -1.064 173.431 174.600 -0.175 0.000 1.099 44 S CA -0.889 57.263 58.200 -0.079 0.000 0.913 44 S CB 2.064 65.269 63.200 0.008 0.000 1.085 44 S HN 0.504 nan 8.310 nan 0.000 0.480 45 I N 2.144 122.441 120.570 -0.456 0.000 2.545 45 I HA 0.491 4.663 4.170 0.004 0.000 0.292 45 I C -0.716 175.075 176.117 -0.544 0.000 1.040 45 I CA -0.631 60.466 61.300 -0.339 0.000 1.068 45 I CB 1.956 39.841 38.000 -0.191 0.000 1.251 45 I HN 0.667 nan 8.210 nan 0.000 0.424 46 H N 5.319 124.382 119.070 -0.012 0.000 2.717 46 H HA 0.501 5.058 4.556 0.002 0.000 0.366 46 H C -1.418 173.922 175.328 0.020 0.000 1.132 46 H CA -0.844 55.212 56.048 0.013 0.000 1.180 46 H CB 3.174 32.960 29.762 0.041 0.000 1.678 46 H HN 0.292 nan 8.280 nan 0.000 0.537 47 L N 2.318 123.599 121.223 0.096 0.000 2.322 47 L HA 0.262 4.605 4.340 0.004 0.000 0.281 47 L C -0.296 176.627 176.870 0.089 0.000 1.014 47 L CA -0.471 54.384 54.840 0.025 0.000 0.815 47 L CB 1.416 43.435 42.059 -0.065 0.000 1.247 47 L HN 0.533 nan 8.230 nan 0.000 0.421 48 D N 3.759 124.230 120.400 0.119 0.000 2.411 48 D HA 0.205 4.847 4.640 0.004 0.000 0.225 48 D C 0.947 177.271 176.300 0.040 0.000 1.156 48 D CA -0.004 54.063 54.000 0.113 0.000 0.874 48 D CB 0.784 41.716 40.800 0.220 0.000 1.034 48 D HN 0.570 nan 8.370 nan 0.000 0.502 49 R N 2.312 122.825 120.500 0.022 0.000 2.193 49 R HA -0.097 4.246 4.340 0.004 0.000 0.229 49 R C 1.374 177.675 176.300 0.001 0.000 1.110 49 R CA 0.995 57.096 56.100 0.001 0.000 0.988 49 R CB 0.277 30.578 30.300 0.002 0.000 0.871 49 R HN 0.569 nan 8.270 nan 0.000 0.458 50 E N -0.419 119.787 120.200 0.012 0.000 2.072 50 E HA -0.137 4.215 4.350 0.004 0.000 0.191 50 E C 1.679 178.281 176.600 0.004 0.000 0.985 50 E CA 1.779 58.185 56.400 0.009 0.000 0.801 50 E CB 0.073 29.782 29.700 0.015 0.000 0.750 50 E HN 0.405 nan 8.360 nan 0.000 0.452 51 T N -3.573 110.987 114.554 0.009 0.000 3.010 51 T HA 0.164 4.516 4.350 0.004 0.000 0.257 51 T C 0.431 175.111 174.700 -0.033 0.000 1.020 51 T CA 0.171 62.270 62.100 -0.003 0.000 0.938 51 T CB -0.036 68.842 68.868 0.017 0.000 1.049 51 T HN 0.156 nan 8.240 nan 0.000 0.522 52 N N 0.797 119.472 118.700 -0.041 0.000 2.753 52 N HA -0.139 4.603 4.740 0.004 0.000 0.251 52 N C -0.880 174.551 175.510 -0.133 0.000 1.097 52 N CA 0.828 53.829 53.050 -0.082 0.000 0.786 52 N CB -1.657 36.782 38.487 -0.079 0.000 1.137 52 N HN 0.449 nan 8.380 nan 0.000 0.566 53 T N 1.300 115.771 114.554 -0.138 0.000 2.870 53 T HA 0.365 4.717 4.350 0.004 0.000 0.300 53 T C 0.467 174.957 174.700 -0.350 0.000 0.989 53 T CA -0.000 61.920 62.100 -0.299 0.000 1.139 53 T CB 1.057 69.696 68.868 -0.383 0.000 0.920 53 T HN 0.108 nan 8.240 nan 0.000 0.537 54 L N 3.580 124.545 121.223 -0.430 0.000 2.295 54 L HA 0.533 4.875 4.340 0.004 0.000 0.285 54 L C -0.726 175.850 176.870 -0.490 0.000 1.035 54 L CA -0.720 53.914 54.840 -0.343 0.000 0.806 54 L CB 0.778 42.662 42.059 -0.292 0.000 1.214 54 L HN 0.573 nan 8.230 nan 0.000 0.426 55 F N 1.090 120.992 119.950 -0.079 0.000 2.426 55 F HA 0.596 5.126 4.527 0.005 0.000 0.348 55 F C 0.782 176.486 175.800 -0.160 0.000 1.124 55 F CA -0.616 57.313 58.000 -0.118 0.000 1.008 55 F CB 1.837 40.794 39.000 -0.072 0.000 1.139 55 F HN 0.377 nan 8.300 nan 0.000 0.452 56 G N 1.776 110.349 108.800 -0.378 0.000 2.416 56 G HA2 0.624 4.587 3.960 0.004 0.000 0.329 56 G HA3 0.624 4.587 3.960 0.004 0.000 0.329 56 G C -1.811 172.730 174.900 -0.598 0.000 1.173 56 G CA -0.910 43.851 45.100 -0.564 0.000 0.929 56 G HN 0.609 nan 8.290 nan 0.000 0.475 57 V N 2.745 122.600 119.914 -0.099 0.000 2.932 57 V HA 0.829 4.952 4.120 0.004 0.000 0.307 57 V C -1.352 174.833 176.094 0.150 0.000 1.147 57 V CA -0.639 61.647 62.300 -0.024 0.000 0.951 57 V CB 1.891 33.727 31.823 0.022 0.000 1.031 57 V HN 1.180 nan 8.190 nan 0.000 0.426 58 L N 2.925 124.203 121.223 0.091 0.000 2.568 58 L HA 0.884 5.226 4.340 0.004 0.000 0.257 58 L C -0.495 176.401 176.870 0.044 0.000 1.024 58 L CA -0.389 54.496 54.840 0.076 0.000 0.854 58 L CB 1.741 43.749 42.059 -0.085 0.000 1.460 58 L HN 0.470 nan 8.230 nan 0.000 0.409 59 T N 1.153 115.721 114.554 0.023 0.000 2.867 59 T HA 0.861 5.214 4.350 0.004 0.000 0.282 59 T C -0.660 174.025 174.700 -0.025 0.000 1.000 59 T CA -0.635 61.457 62.100 -0.013 0.000 1.042 59 T CB 1.074 69.932 68.868 -0.017 0.000 0.973 59 T HN 0.912 nan 8.240 nan 0.000 0.465 60 R N 1.625 122.099 120.500 -0.043 0.000 2.680 60 R HA 0.574 4.916 4.340 0.004 0.000 0.269 60 R C -3.425 172.871 176.300 -0.007 0.000 1.026 60 R CA -2.232 53.837 56.100 -0.051 0.000 0.889 60 R CB 0.959 31.151 30.300 -0.180 0.000 1.241 60 R HN 0.272 nan 8.270 nan 0.000 0.463 61 P HA 0.108 nan 4.420 nan 0.000 0.272 61 P C -0.277 177.092 177.300 0.114 0.000 1.223 61 P CA -0.402 62.731 63.100 0.055 0.000 0.784 61 P CB 0.921 32.651 31.700 0.050 0.000 0.923 62 K N 0.482 120.928 120.400 0.077 0.000 2.113 62 K HA -0.144 4.178 4.320 0.004 0.000 0.208 62 K C 0.430 177.066 176.600 0.059 0.000 1.047 62 K CA 1.537 57.877 56.287 0.088 0.000 0.928 62 K CB -0.267 32.257 32.500 0.039 0.000 0.716 62 K HN 0.468 nan 8.250 nan 0.000 0.446 63 D N 0.575 120.980 120.400 0.009 0.000 2.561 63 D HA -0.009 4.633 4.640 0.004 0.000 0.232 63 D C 0.087 176.319 176.300 -0.114 0.000 1.198 63 D CA 0.043 53.995 54.000 -0.081 0.000 0.826 63 D CB -0.378 40.392 40.800 -0.049 0.000 0.992 63 D HN 0.343 nan 8.370 nan 0.000 0.490 64 H N -0.754 118.295 119.070 -0.034 0.000 2.745 64 H HA 0.250 4.808 4.556 0.004 0.000 0.373 64 H C 0.336 175.643 175.328 -0.036 0.000 1.226 64 H CA -0.001 56.024 56.048 -0.038 0.000 1.435 64 H CB 0.495 30.222 29.762 -0.058 0.000 1.461 64 H HN -0.022 nan 8.280 nan 0.000 0.616 68 S N 0.271 116.029 115.700 0.096 0.000 2.558 68 S HA 0.186 4.658 4.470 0.004 0.000 0.217 68 S C 1.677 176.416 174.600 0.232 0.000 0.975 68 S CA 0.805 59.085 58.200 0.133 0.000 0.912 68 S CB -0.560 62.732 63.200 0.153 0.000 0.776 68 S HN 0.418 nan 8.310 nan 0.000 0.526 69 L N 1.236 122.557 121.223 0.163 0.000 2.083 69 L HA 0.022 4.364 4.340 0.004 0.000 0.209 69 L C -0.798 176.118 176.870 0.076 0.000 1.083 69 L CA 1.120 56.024 54.840 0.106 0.000 0.752 69 L CB -1.489 40.557 42.059 -0.022 0.000 0.899 69 L HN 0.263 nan 8.230 nan 0.000 0.433 70 P HA -0.132 nan 4.420 nan 0.000 0.225 70 P C 0.589 177.945 177.300 0.094 0.000 1.148 70 P CA 1.190 64.386 63.100 0.160 0.000 0.779 70 P CB 0.015 31.926 31.700 0.352 0.000 0.780 71 D N -3.093 117.353 120.400 0.076 0.000 2.354 71 D HA 0.000 4.643 4.640 0.004 0.000 0.209 71 D C 0.266 176.532 176.300 -0.057 0.000 1.015 71 D CA 0.459 54.461 54.000 0.004 0.000 0.867 71 D CB -0.345 40.428 40.800 -0.045 0.000 0.933 71 D HN 0.301 nan 8.370 nan 0.000 0.520 72 H N 0.379 119.409 119.070 -0.067 0.000 2.646 72 H HA 0.124 4.683 4.556 0.004 0.000 0.325 72 H C -1.279 174.004 175.328 -0.074 0.000 1.075 72 H CA -1.199 54.809 56.048 -0.066 0.000 1.421 72 H CB 1.314 31.028 29.762 -0.080 0.000 1.461 72 H HN -0.160 nan 8.280 nan 0.000 0.525 73 P HA -0.167 nan 4.420 nan 0.000 0.216 73 P C 0.220 177.555 177.300 0.059 0.000 1.150 73 P CA 0.758 63.882 63.100 0.041 0.000 0.837 73 P CB 0.271 31.989 31.700 0.029 0.000 0.786 77 K N 1.099 121.610 120.400 0.185 0.000 2.057 77 K HA -0.094 4.228 4.320 0.004 0.000 0.207 77 K C 1.598 178.486 176.600 0.479 0.000 1.049 77 K CA 1.658 58.142 56.287 0.328 0.000 0.931 77 K CB -0.061 32.642 32.500 0.338 0.000 0.714 77 K HN 0.283 nan 8.250 nan 0.000 0.440 78 W N 0.620 122.025 121.300 0.175 0.000 2.335 78 W HA -0.244 4.418 4.660 0.003 0.000 0.311 78 W C 1.116 177.709 176.519 0.123 0.000 1.213 78 W CA 1.076 58.334 57.345 -0.145 0.000 1.274 78 W CB -0.202 29.028 29.460 -0.384 0.000 1.148 78 W HN 0.209 nan 8.180 nan 0.000 0.498 79 W N 0.423 121.799 121.300 0.127 0.000 2.338 79 W HA -0.149 4.513 4.660 0.003 0.000 0.304 79 W C 2.744 179.244 176.519 -0.031 0.000 1.212 79 W CA 2.008 59.364 57.345 0.019 0.000 1.264 79 W CB -1.717 27.800 29.460 0.095 0.000 1.142 79 W HN -0.010 nan 8.180 nan 0.000 0.512 80 A N -0.738 122.255 122.820 0.288 0.000 1.930 80 A HA -0.157 4.165 4.320 0.004 0.000 0.217 80 A C 1.198 178.849 177.584 0.111 0.000 1.175 80 A CA 1.494 53.639 52.037 0.180 0.000 0.627 80 A CB -1.166 17.947 19.000 0.188 0.000 0.815 80 A HN 0.336 nan 8.150 nan 0.000 0.443 84 D N 1.129 121.484 120.400 -0.076 0.000 2.317 84 D HA 0.060 4.703 4.640 0.004 0.000 0.211 84 D C 0.965 177.235 176.300 -0.050 0.000 0.966 84 D CA 1.155 55.121 54.000 -0.056 0.000 0.876 84 D CB -0.281 40.485 40.800 -0.056 0.000 0.927 84 D HN 0.789 nan 8.370 nan 0.000 0.519 88 T N 0.147 114.655 114.554 -0.076 0.000 2.907 88 T HA 0.687 5.039 4.350 0.004 0.000 0.292 88 T C -0.267 174.374 174.700 -0.098 0.000 1.043 88 T CA -1.019 61.017 62.100 -0.108 0.000 1.003 88 T CB 1.392 70.197 68.868 -0.105 0.000 1.084 88 T HN 0.507 nan 8.240 nan 0.000 0.483 89 N N 1.871 120.492 118.700 -0.131 0.000 2.399 89 N HA 0.234 4.976 4.740 0.004 0.000 0.250 89 N C -1.712 173.755 175.510 -0.072 0.000 1.272 89 N CA -1.644 51.345 53.050 -0.102 0.000 0.928 89 N CB 0.588 38.997 38.487 -0.129 0.000 1.158 89 N HN 0.407 nan 8.380 nan 0.000 0.463 90 P HA -0.141 nan 4.420 nan 0.000 0.217 90 P C 0.379 177.677 177.300 -0.003 0.000 1.148 90 P CA 1.298 64.387 63.100 -0.019 0.000 0.828 90 P CB 0.069 31.763 31.700 -0.010 0.000 0.783 91 D N -2.270 118.126 120.400 -0.008 0.000 2.324 91 D HA -0.059 4.583 4.640 0.004 0.000 0.235 91 D C 0.362 176.697 176.300 0.058 0.000 1.095 91 D CA -0.070 53.954 54.000 0.040 0.000 0.871 91 D CB -1.049 39.788 40.800 0.062 0.000 0.906 91 D HN -0.002 nan 8.370 nan 0.000 0.522 92 N N -0.762 117.928 118.700 -0.018 0.000 2.972 92 N HA -0.186 4.556 4.740 0.004 0.000 0.225 92 N C -0.390 174.943 175.510 -0.294 0.000 0.883 92 N CA 1.165 54.195 53.050 -0.033 0.000 1.010 92 N CB -1.938 36.636 38.487 0.144 0.000 1.052 92 N HN 0.549 nan 8.380 nan 0.000 0.598 93 S N 0.783 116.114 115.700 -0.615 0.000 2.572 93 S HA 0.435 4.908 4.470 0.004 0.000 0.279 93 S C -2.497 171.685 174.600 -0.697 0.000 1.341 93 S CA -0.891 56.496 58.200 -1.355 0.000 1.043 93 S CB 1.267 63.707 63.200 -1.266 0.000 0.887 93 S HN -0.017 nan 8.310 nan 0.000 0.516 94 P HA 0.149 nan 4.420 nan 0.000 0.268 94 P C -0.617 176.566 177.300 -0.196 0.000 1.205 94 P CA -0.487 62.459 63.100 -0.256 0.000 0.771 94 P CB 0.323 31.964 31.700 -0.099 0.000 0.858 95 V N 4.140 123.979 119.914 -0.125 0.000 2.485 95 V HA 0.069 4.191 4.120 0.004 0.000 0.287 95 V C 0.538 176.600 176.094 -0.055 0.000 1.022 95 V CA 0.884 63.130 62.300 -0.089 0.000 1.067 95 V CB -0.555 31.225 31.823 -0.071 0.000 0.967 95 V HN 0.557 nan 8.190 nan 0.000 0.479 96 Q N 3.721 123.498 119.800 -0.039 0.000 2.379 96 Q HA 0.615 4.958 4.340 0.004 0.000 0.278 96 Q C -1.431 174.586 176.000 0.028 0.000 1.068 96 Q CA -0.498 55.314 55.803 0.014 0.000 0.816 96 Q CB 2.502 31.249 28.738 0.016 0.000 1.387 96 Q HN 0.692 nan 8.270 nan 0.000 0.413 97 S N 1.728 117.467 115.700 0.065 0.000 2.541 97 S HA 0.375 4.848 4.470 0.004 0.000 0.280 97 S C -1.535 173.141 174.600 0.127 0.000 1.112 97 S CA -0.866 57.377 58.200 0.072 0.000 0.925 97 S CB 1.436 64.664 63.200 0.046 0.000 1.067 97 S HN 0.582 nan 8.310 nan 0.000 0.479 98 D N 1.827 122.305 120.400 0.130 0.000 2.341 98 D HA 0.372 5.015 4.640 0.004 0.000 0.245 98 D C -0.145 176.232 176.300 0.128 0.000 1.106 98 D CA 0.028 54.127 54.000 0.165 0.000 0.905 98 D CB 0.678 41.586 40.800 0.180 0.000 1.202 98 D HN 0.297 nan 8.370 nan 0.000 0.426 99 L N 0.573 121.867 121.223 0.119 0.000 2.352 99 L HA 0.456 4.799 4.340 0.004 0.000 0.269 99 L C -0.109 176.816 176.870 0.093 0.000 1.034 99 L CA -1.191 53.708 54.840 0.099 0.000 0.806 99 L CB 1.504 43.620 42.059 0.095 0.000 1.244 99 L HN -0.021 nan 8.230 nan 0.000 0.447 100 V N 0.166 120.128 119.914 0.080 0.000 2.370 100 V HA 0.219 4.341 4.120 0.004 0.000 0.279 100 V C 0.165 176.302 176.094 0.072 0.000 1.029 100 V CA -0.530 61.817 62.300 0.078 0.000 0.870 100 V CB 1.290 33.154 31.823 0.067 0.000 0.984 100 V HN 0.740 nan 8.190 nan 0.000 0.451 101 T N 6.903 121.503 114.554 0.077 0.000 2.779 101 T HA 0.352 4.704 4.350 0.004 0.000 0.296 101 T C 1.005 175.759 174.700 0.090 0.000 0.938 101 T CA 0.025 62.170 62.100 0.076 0.000 1.119 101 T CB 0.483 69.389 68.868 0.064 0.000 0.891 101 T HN 0.479 nan 8.240 nan 0.000 0.526 102 L N 2.581 123.874 121.223 0.116 0.000 2.731 102 L HA 0.486 4.828 4.340 0.004 0.000 0.240 102 L C -0.177 176.834 176.870 0.234 0.000 1.120 102 L CA 0.010 54.930 54.840 0.135 0.000 0.913 102 L CB 0.365 42.483 42.059 0.099 0.000 1.213 102 L HN 0.526 nan 8.230 nan 0.000 0.515 103 F N 0.173 120.151 119.950 0.046 0.000 2.672 103 F HA 0.499 5.026 4.527 0.001 0.000 0.311 103 F C -1.080 174.791 175.800 0.118 0.000 1.113 103 F CA -0.870 57.163 58.000 0.055 0.000 0.996 103 F CB 1.125 40.137 39.000 0.020 0.000 1.286 103 F HN -0.151 nan 8.300 nan 0.000 0.441 106 P HA 0.000 nan 4.420 nan 0.000 0.216 106 P CA 0.000 62.923 63.100 -0.296 0.000 0.800 106 P CB 0.000 31.625 31.700 -0.126 0.000 0.726