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 2f2a_1_C DATA FIRST_RESID 3 DATA SEQUENCE KVTREEVEHI ANLARLQISP EETEEMANTL ESILDFAKQN DSADTEGVEP DATA SEQUENCE TYHVLDLQNV LREDKAIKGI PQELALKNAK ETEDGQFKVP TI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.610 176.600 0.016 0.000 0.988 3 K CA 0.000 56.295 56.287 0.013 0.000 0.838 3 K CB 0.000 32.506 32.500 0.011 0.000 1.064 4 V N 2.321 122.246 119.914 0.018 0.000 3.964 4 V HA -0.132 3.966 4.120 -0.036 0.000 0.444 4 V C -0.252 175.853 176.094 0.019 0.000 0.680 4 V CA 0.769 63.082 62.300 0.022 0.000 1.854 4 V CB -2.113 29.724 31.823 0.024 0.000 2.264 4 V HN 0.979 nan 8.190 nan 0.000 0.491 5 T N 2.109 116.675 114.554 0.019 0.000 2.927 5 T HA 0.585 4.913 4.350 -0.036 0.000 0.281 5 T C 1.012 175.724 174.700 0.021 0.000 0.998 5 T CA -0.100 62.010 62.100 0.016 0.000 1.019 5 T CB 2.085 70.960 68.868 0.011 0.000 1.061 5 T HN 0.699 nan 8.240 nan 0.000 0.518 6 R N 0.312 120.822 120.500 0.017 0.000 2.139 6 R HA -0.166 4.152 4.340 -0.036 0.000 0.243 6 R C 1.512 177.828 176.300 0.026 0.000 1.145 6 R CA 1.826 57.937 56.100 0.019 0.000 0.976 6 R CB -0.297 30.011 30.300 0.014 0.000 0.866 6 R HN 0.765 nan 8.270 nan 0.000 0.449 7 E N 0.641 120.855 120.200 0.023 0.000 2.047 7 E HA -0.145 4.184 4.350 -0.036 0.000 0.191 7 E C 1.872 178.507 176.600 0.058 0.000 0.987 7 E CA 1.636 58.052 56.400 0.028 0.000 0.799 7 E CB -0.076 29.628 29.700 0.006 0.000 0.752 7 E HN 0.469 nan 8.360 nan 0.000 0.449 8 E N 0.144 120.377 120.200 0.055 0.000 2.051 8 E HA -0.160 4.168 4.350 -0.036 0.000 0.192 8 E C 2.151 178.812 176.600 0.102 0.000 0.991 8 E CA 1.346 57.802 56.400 0.094 0.000 0.799 8 E CB -0.135 29.603 29.700 0.064 0.000 0.748 8 E HN 0.053 nan 8.360 nan 0.000 0.449 9 V N 1.679 121.629 119.914 0.060 0.000 2.324 9 V HA -0.289 3.810 4.120 -0.036 0.000 0.250 9 V C 2.089 178.209 176.094 0.043 0.000 1.060 9 V CA 2.027 64.352 62.300 0.042 0.000 1.042 9 V CB -0.488 31.352 31.823 0.028 0.000 0.650 9 V HN 0.255 nan 8.190 nan 0.000 0.450 10 E N -0.987 119.246 120.200 0.055 0.000 2.107 10 E HA -0.230 4.099 4.350 -0.036 0.000 0.191 10 E C 2.175 178.823 176.600 0.080 0.000 0.982 10 E CA 1.199 57.630 56.400 0.053 0.000 0.809 10 E CB -0.184 29.546 29.700 0.049 0.000 0.756 10 E HN 0.740 nan 8.360 nan 0.000 0.459 11 H N 1.033 120.104 119.070 0.002 0.000 2.321 11 H HA -0.106 4.450 4.556 0.000 0.000 0.300 11 H C 1.856 177.185 175.328 0.001 0.000 1.087 11 H CA 1.470 57.518 56.048 0.001 0.000 1.319 11 H CB -0.032 29.731 29.762 0.001 0.000 1.379 11 H HN 0.044 nan 8.280 nan 0.000 0.501 12 I N 0.791 121.314 120.570 -0.077 0.000 2.179 12 I HA -0.210 3.938 4.170 -0.036 0.000 0.242 12 I C 2.741 178.798 176.117 -0.100 0.000 1.088 12 I CA 1.321 62.544 61.300 -0.129 0.000 1.357 12 I CB -1.821 36.156 38.000 -0.038 0.000 1.051 12 I HN 0.417 nan 8.210 nan 0.000 0.409 13 A N 1.069 123.862 122.820 -0.045 0.000 1.892 13 A HA -0.314 3.985 4.320 -0.036 0.000 0.218 13 A C 2.195 179.753 177.584 -0.043 0.000 1.188 13 A CA 2.582 54.600 52.037 -0.031 0.000 0.631 13 A CB -1.164 17.831 19.000 -0.008 0.000 0.822 13 A HN 0.518 nan 8.150 nan 0.000 0.447 14 N N -0.431 118.240 118.700 -0.050 0.000 2.244 14 N HA -0.028 4.690 4.740 -0.036 0.000 0.183 14 N C 1.542 177.004 175.510 -0.080 0.000 1.016 14 N CA 1.222 54.245 53.050 -0.045 0.000 0.866 14 N CB -0.306 38.173 38.487 -0.013 0.000 0.980 14 N HN 0.493 nan 8.380 nan 0.000 0.430 15 L N -0.547 120.585 121.223 -0.151 0.000 2.056 15 L HA 0.000 4.319 4.340 -0.036 0.000 0.207 15 L C 1.835 178.650 176.870 -0.091 0.000 1.078 15 L CA 1.173 55.921 54.840 -0.153 0.000 0.749 15 L CB -0.408 41.506 42.059 -0.242 0.000 0.901 15 L HN 0.213 nan 8.230 nan 0.000 0.433 16 A N -1.305 121.469 122.820 -0.077 0.000 2.307 16 A HA 0.064 4.363 4.320 -0.036 0.000 0.218 16 A C 0.500 178.061 177.584 -0.039 0.000 1.228 16 A CA -0.300 51.707 52.037 -0.051 0.000 0.857 16 A CB -0.076 18.899 19.000 -0.043 0.000 0.897 16 A HN 0.309 nan 8.150 nan 0.000 0.495 17 R N -1.045 119.431 120.500 -0.039 0.000 3.188 17 R HA -0.157 4.161 4.340 -0.036 0.000 0.247 17 R C -1.101 175.186 176.300 -0.022 0.000 0.918 17 R CA 0.663 56.746 56.100 -0.028 0.000 0.629 17 R CB -2.520 27.764 30.300 -0.026 0.000 1.087 17 R HN 0.554 nan 8.270 nan 0.000 0.462 18 L N 0.845 122.055 121.223 -0.021 0.000 2.356 18 L HA 0.292 4.611 4.340 -0.036 0.000 0.277 18 L C 0.643 177.507 176.870 -0.010 0.000 0.996 18 L CA -1.032 53.799 54.840 -0.015 0.000 0.822 18 L CB 2.069 44.119 42.059 -0.016 0.000 1.256 18 L HN 0.048 nan 8.230 nan 0.000 0.413 19 Q N 3.295 123.091 119.800 -0.007 0.000 2.286 19 Q HA 0.353 4.671 4.340 -0.036 0.000 0.267 19 Q C -1.191 174.807 176.000 -0.002 0.000 1.028 19 Q CA 0.339 56.140 55.803 -0.003 0.000 0.901 19 Q CB 0.937 29.673 28.738 -0.003 0.000 1.183 19 Q HN 0.461 nan 8.270 nan 0.000 0.392 20 I N 3.643 124.213 120.570 0.000 0.000 2.418 20 I HA 0.398 4.546 4.170 -0.036 0.000 0.287 20 I C -0.849 175.270 176.117 0.004 0.000 1.008 20 I CA -0.150 61.151 61.300 0.002 0.000 1.104 20 I CB 1.691 39.693 38.000 0.003 0.000 1.264 20 I HN 0.796 nan 8.210 nan 0.000 0.438 21 S N 6.710 122.412 115.700 0.003 0.000 2.584 21 S HA 0.519 4.967 4.470 -0.036 0.000 0.273 21 S C -2.362 172.241 174.600 0.005 0.000 1.311 21 S CA -1.121 57.081 58.200 0.003 0.000 1.034 21 S CB 0.754 63.956 63.200 0.002 0.000 0.939 21 S HN 0.506 nan 8.310 nan 0.000 0.513 22 P HA 0.128 nan 4.420 nan 0.000 0.251 22 P C 0.178 177.481 177.300 0.005 0.000 1.624 22 P CA 0.595 63.698 63.100 0.005 0.000 0.907 22 P CB -0.351 31.352 31.700 0.005 0.000 1.867 23 E N -1.751 118.452 120.200 0.004 0.000 2.097 23 E HA -0.048 4.280 4.350 -0.036 0.000 0.231 23 E C 0.985 177.587 176.600 0.003 0.000 1.073 23 E CA 0.014 56.416 56.400 0.004 0.000 1.554 23 E CB -0.850 28.851 29.700 0.002 0.000 3.728 23 E HN -0.015 nan 8.360 nan 0.000 1.007 24 E N 0.789 120.991 120.200 0.003 0.000 2.347 24 E HA -0.025 4.303 4.350 -0.036 0.000 0.196 24 E C 1.047 177.649 176.600 0.004 0.000 1.008 24 E CA 1.434 57.836 56.400 0.003 0.000 0.852 24 E CB 0.015 29.716 29.700 0.002 0.000 0.783 24 E HN 0.360 nan 8.360 nan 0.000 0.505 25 T N 0.973 115.530 114.554 0.006 0.000 2.737 25 T HA -0.173 4.156 4.350 -0.036 0.000 0.265 25 T C 1.788 176.494 174.700 0.009 0.000 1.038 25 T CA 1.440 63.545 62.100 0.009 0.000 1.144 25 T CB -0.125 68.750 68.868 0.011 0.000 0.866 25 T HN 0.083 nan 8.240 nan 0.000 0.434 26 E N 0.928 121.133 120.200 0.008 0.000 2.338 26 E HA -0.086 4.242 4.350 -0.036 0.000 0.197 26 E C 2.110 178.713 176.600 0.006 0.000 1.007 26 E CA 0.778 57.183 56.400 0.007 0.000 0.849 26 E CB -0.091 29.612 29.700 0.006 0.000 0.774 26 E HN 0.384 nan 8.360 nan 0.000 0.506 27 E N -0.553 119.650 120.200 0.005 0.000 2.140 27 E HA -0.071 4.258 4.350 -0.036 0.000 0.191 27 E C 1.685 178.287 176.600 0.004 0.000 0.973 27 E CA 0.668 57.070 56.400 0.003 0.000 0.829 27 E CB -0.022 29.679 29.700 0.001 0.000 0.781 27 E HN 0.293 nan 8.360 nan 0.000 0.466 28 M N 0.639 120.242 119.600 0.006 0.000 2.319 28 M HA 0.038 4.496 4.480 -0.036 0.000 0.265 28 M C 1.854 178.161 176.300 0.012 0.000 1.068 28 M CA 1.179 56.484 55.300 0.007 0.000 1.118 28 M CB -0.225 32.380 32.600 0.007 0.000 1.395 28 M HN 0.105 nan 8.290 nan 0.000 0.435 29 A N 0.213 123.040 122.820 0.013 0.000 1.873 29 A HA -0.140 4.159 4.320 -0.036 0.000 0.215 29 A C 2.026 179.620 177.584 0.017 0.000 1.186 29 A CA 1.833 53.880 52.037 0.016 0.000 0.616 29 A CB -0.864 18.145 19.000 0.015 0.000 0.823 29 A HN 0.594 nan 8.150 nan 0.000 0.442 30 N N -0.319 118.389 118.700 0.013 0.000 2.120 30 N HA -0.109 4.609 4.740 -0.036 0.000 0.188 30 N C 1.746 177.265 175.510 0.014 0.000 1.024 30 N CA 1.908 54.965 53.050 0.013 0.000 0.852 30 N CB -0.595 37.896 38.487 0.008 0.000 1.003 30 N HN 0.478 nan 8.380 nan 0.000 0.424 31 T N 1.856 116.416 114.554 0.011 0.000 2.737 31 T HA -0.077 4.252 4.350 -0.036 0.000 0.265 31 T C 1.975 176.690 174.700 0.025 0.000 1.038 31 T CA 0.474 62.581 62.100 0.010 0.000 1.144 31 T CB -0.293 68.577 68.868 0.003 0.000 0.866 31 T HN 0.041 nan 8.240 nan 0.000 0.434 32 L N 1.331 122.570 121.223 0.027 0.000 2.131 32 L HA -0.035 4.284 4.340 -0.036 0.000 0.210 32 L C 2.325 179.223 176.870 0.046 0.000 1.092 32 L CA 1.751 56.613 54.840 0.037 0.000 0.759 32 L CB -0.534 41.543 42.059 0.030 0.000 0.903 32 L HN 0.167 nan 8.230 nan 0.000 0.435 33 E N -1.264 118.959 120.200 0.039 0.000 2.033 33 E HA -0.164 4.164 4.350 -0.036 0.000 0.189 33 E C 2.364 178.999 176.600 0.058 0.000 0.979 33 E CA 1.600 58.024 56.400 0.041 0.000 0.802 33 E CB -0.557 29.161 29.700 0.030 0.000 0.763 33 E HN 0.375 nan 8.360 nan 0.000 0.449 34 S N -0.833 114.898 115.700 0.052 0.000 2.365 34 S HA -0.161 4.288 4.470 -0.036 0.000 0.225 34 S C 1.860 176.535 174.600 0.124 0.000 1.039 34 S CA 1.545 59.783 58.200 0.063 0.000 1.033 34 S CB -0.417 62.799 63.200 0.027 0.000 0.887 34 S HN 0.291 nan 8.310 nan 0.000 0.447 35 I N 1.290 121.937 120.570 0.128 0.000 2.113 35 I HA -0.089 4.059 4.170 -0.036 0.000 0.238 35 I C 2.101 178.410 176.117 0.320 0.000 1.070 35 I CA 0.960 62.419 61.300 0.265 0.000 1.332 35 I CB -0.765 37.339 38.000 0.173 0.000 1.044 35 I HN 0.263 nan 8.210 nan 0.000 0.402 36 L N 0.295 121.609 121.223 0.152 0.000 2.081 36 L HA -0.266 4.053 4.340 -0.036 0.000 0.212 36 L C 2.165 179.063 176.870 0.046 0.000 1.080 36 L CA 1.970 56.855 54.840 0.075 0.000 0.754 36 L CB -1.199 40.888 42.059 0.047 0.000 0.893 36 L HN 0.372 nan 8.230 nan 0.000 0.433 37 D N -0.882 119.567 120.400 0.081 0.000 2.097 37 D HA -0.293 4.326 4.640 -0.036 0.000 0.197 37 D C 2.171 178.513 176.300 0.070 0.000 0.984 37 D CA 0.994 55.031 54.000 0.061 0.000 0.826 37 D CB -0.208 40.636 40.800 0.072 0.000 0.973 37 D HN 0.299 nan 8.370 nan 0.000 0.460 38 F N 0.670 120.620 119.950 0.001 0.000 2.307 38 F HA 0.013 4.515 4.527 -0.042 0.000 0.301 38 F C 1.810 177.609 175.800 -0.000 0.000 1.076 38 F CA 1.386 59.386 58.000 0.000 0.000 1.383 38 F CB -0.448 38.552 39.000 -0.000 0.000 1.055 38 F HN 0.024 nan 8.300 nan 0.000 0.526 39 A N 0.668 123.202 122.820 -0.477 0.000 2.016 39 A HA -0.051 4.247 4.320 -0.036 0.000 0.217 39 A C 2.066 179.470 177.584 -0.299 0.000 1.162 39 A CA 0.771 52.480 52.037 -0.546 0.000 0.662 39 A CB -0.618 18.221 19.000 -0.269 0.000 0.812 39 A HN 0.446 nan 8.150 nan 0.000 0.450 40 K N 0.240 120.539 120.400 -0.169 0.000 2.633 40 K HA -0.111 4.187 4.320 -0.036 0.000 0.193 40 K C 1.435 177.975 176.600 -0.100 0.000 1.033 40 K CA 0.725 56.951 56.287 -0.101 0.000 0.980 40 K CB -0.133 32.337 32.500 -0.051 0.000 0.800 40 K HN 0.639 nan 8.250 nan 0.000 0.493 41 Q N 0.203 119.913 119.800 -0.150 0.000 2.297 41 Q HA -0.047 4.272 4.340 -0.036 0.000 0.204 41 Q C 1.208 177.151 176.000 -0.096 0.000 0.962 41 Q CA 0.613 56.351 55.803 -0.108 0.000 0.879 41 Q CB 0.078 28.740 28.738 -0.127 0.000 0.947 41 Q HN 0.287 nan 8.270 nan 0.000 0.462 42 N N 0.982 119.611 118.700 -0.119 0.000 2.520 42 N HA -0.109 4.609 4.740 -0.036 0.000 0.185 42 N C 0.709 176.182 175.510 -0.061 0.000 1.068 42 N CA 0.824 53.821 53.050 -0.089 0.000 0.911 42 N CB -0.004 38.424 38.487 -0.098 0.000 0.961 42 N HN 0.240 nan 8.380 nan 0.000 0.446 43 D N -0.109 120.258 120.400 -0.056 0.000 2.218 43 D HA -0.021 4.598 4.640 -0.036 0.000 0.204 43 D C 1.323 177.604 176.300 -0.031 0.000 0.976 43 D CA 0.712 54.689 54.000 -0.038 0.000 0.853 43 D CB -0.069 40.712 40.800 -0.033 0.000 0.939 43 D HN 0.093 nan 8.370 nan 0.000 0.481 44 S N -0.021 115.659 115.700 -0.033 0.000 2.522 44 S HA 0.108 4.557 4.470 -0.036 0.000 0.227 44 S C 0.976 175.561 174.600 -0.025 0.000 0.986 44 S CA -0.018 58.167 58.200 -0.025 0.000 0.929 44 S CB 0.179 63.366 63.200 -0.023 0.000 0.769 44 S HN 0.281 nan 8.310 nan 0.000 0.529 45 A N 1.988 124.790 122.820 -0.031 0.000 2.354 45 A HA 0.320 4.619 4.320 -0.036 0.000 0.281 45 A C -0.198 177.371 177.584 -0.026 0.000 1.174 45 A CA -0.466 51.554 52.037 -0.029 0.000 0.828 45 A CB 0.130 19.108 19.000 -0.036 0.000 1.099 45 A HN 0.114 nan 8.150 nan 0.000 0.516 46 D N 2.966 123.353 120.400 -0.022 0.000 2.470 46 D HA 0.156 4.774 4.640 -0.036 0.000 0.226 46 D C 1.356 177.643 176.300 -0.021 0.000 1.196 46 D CA 0.709 54.697 54.000 -0.019 0.000 0.979 46 D CB 0.170 40.961 40.800 -0.016 0.000 1.059 46 D HN 0.489 nan 8.370 nan 0.000 0.515 47 T N -0.035 114.505 114.554 -0.023 0.000 3.086 47 T HA 0.063 4.392 4.350 -0.036 0.000 0.250 47 T C 0.820 175.506 174.700 -0.022 0.000 1.074 47 T CA -0.542 61.543 62.100 -0.026 0.000 0.988 47 T CB -0.032 68.819 68.868 -0.029 0.000 0.988 47 T HN 0.175 nan 8.240 nan 0.000 0.530 48 E N 1.928 122.117 120.200 -0.018 0.000 2.498 48 E HA 0.356 4.685 4.350 -0.036 0.000 0.252 48 E C 1.406 177.997 176.600 -0.014 0.000 1.025 48 E CA 0.958 57.349 56.400 -0.014 0.000 0.938 48 E CB -0.689 29.004 29.700 -0.012 0.000 0.947 48 E HN 0.483 nan 8.360 nan 0.000 0.478 49 G N 2.607 111.399 108.800 -0.014 0.000 2.179 49 G HA2 -0.265 3.674 3.960 -0.036 0.000 0.260 49 G HA3 -0.265 3.674 3.960 -0.036 0.000 0.260 49 G C 0.222 175.110 174.900 -0.020 0.000 0.977 49 G CA 0.219 45.311 45.100 -0.014 0.000 0.641 49 G HN 1.213 nan 8.290 nan 0.000 0.533 50 V N -1.852 118.046 119.914 -0.026 0.000 2.567 50 V HA 0.783 4.882 4.120 -0.036 0.000 0.289 50 V C 0.312 176.376 176.094 -0.050 0.000 1.049 50 V CA -1.363 60.915 62.300 -0.036 0.000 0.969 50 V CB 1.811 33.611 31.823 -0.039 0.000 0.995 50 V HN 0.180 nan 8.190 nan 0.000 0.471 51 E N 4.276 124.438 120.200 -0.064 0.000 2.354 51 E HA 0.414 4.743 4.350 -0.036 0.000 0.269 51 E C -2.261 174.241 176.600 -0.163 0.000 1.036 51 E CA -1.447 54.895 56.400 -0.097 0.000 0.876 51 E CB 0.896 30.542 29.700 -0.090 0.000 1.009 51 E HN 0.741 nan 8.360 nan 0.000 0.416 52 P HA 0.149 nan 4.420 nan 0.000 0.275 52 P C -0.723 176.231 177.300 -0.576 0.000 1.228 52 P CA -0.208 62.677 63.100 -0.357 0.000 0.786 52 P CB 0.578 32.067 31.700 -0.351 0.000 0.927 53 T N 2.633 116.954 114.554 -0.389 0.000 2.733 53 T HA 0.208 4.537 4.350 -0.036 0.000 0.294 53 T C 0.115 174.653 174.700 -0.270 0.000 0.956 53 T CA 0.189 62.105 62.100 -0.306 0.000 0.987 53 T CB 0.085 68.874 68.868 -0.131 0.000 0.920 53 T HN 0.265 nan 8.240 nan 0.000 0.470 54 Y N 1.129 121.398 120.300 -0.051 0.000 2.500 54 Y HA 0.255 4.782 4.550 -0.038 0.000 0.284 54 Y C 0.829 176.451 175.900 -0.463 0.000 1.118 54 Y CA -0.234 57.734 58.100 -0.220 0.000 1.241 54 Y CB 0.148 38.504 38.460 -0.173 0.000 1.171 54 Y HN 0.623 nan 8.280 nan 0.000 0.540 55 H N -1.239 117.912 119.070 0.136 0.000 2.689 55 H HA 0.367 4.904 4.556 -0.032 0.000 0.346 55 H C 0.736 176.084 175.328 0.033 0.000 1.037 55 H CA -0.643 55.451 56.048 0.077 0.000 1.234 55 H CB 2.075 31.883 29.762 0.076 0.000 1.572 55 H HN -0.100 nan 8.280 nan 0.000 0.524 56 V N 0.985 120.966 119.914 0.111 0.000 2.871 56 V HA 0.128 4.227 4.120 -0.036 0.000 0.256 56 V C 0.711 176.843 176.094 0.063 0.000 1.082 56 V CA 0.680 63.017 62.300 0.061 0.000 1.105 56 V CB -0.188 31.656 31.823 0.035 0.000 0.713 56 V HN 0.477 nan 8.190 nan 0.000 0.473 57 L N 3.239 124.512 121.223 0.084 0.000 2.265 57 L HA 0.408 4.726 4.340 -0.036 0.000 0.289 57 L C -0.445 176.452 176.870 0.044 0.000 1.033 57 L CA -0.737 54.136 54.840 0.054 0.000 0.814 57 L CB 1.148 43.235 42.059 0.047 0.000 1.203 57 L HN 0.438 nan 8.230 nan 0.000 0.423 58 D N 5.593 126.008 120.400 0.026 0.000 2.382 58 D HA 0.179 4.798 4.640 -0.036 0.000 0.259 58 D C -0.819 175.478 176.300 -0.004 0.000 1.224 58 D CA -0.095 53.910 54.000 0.009 0.000 0.894 58 D CB 1.794 42.598 40.800 0.007 0.000 1.127 58 D HN 0.192 nan 8.370 nan 0.000 0.487 59 L N 1.567 122.775 121.223 -0.026 0.000 2.614 59 L HA 0.235 4.554 4.340 -0.036 0.000 0.264 59 L C -1.301 175.536 176.870 -0.055 0.000 0.940 59 L CA -0.241 54.580 54.840 -0.031 0.000 0.903 59 L CB 2.008 44.053 42.059 -0.024 0.000 1.306 59 L HN 0.416 nan 8.230 nan 0.000 0.410 60 Q N 3.146 122.922 119.800 -0.040 0.000 2.351 60 Q HA 0.550 4.869 4.340 -0.036 0.000 0.273 60 Q C -0.450 175.529 176.000 -0.035 0.000 1.077 60 Q CA -1.070 54.706 55.803 -0.044 0.000 0.843 60 Q CB 1.617 30.337 28.738 -0.031 0.000 1.367 60 Q HN 0.603 nan 8.270 nan 0.000 0.449 61 N N 0.183 118.861 118.700 -0.037 0.000 2.684 61 N HA -0.158 4.560 4.740 -0.036 0.000 0.284 61 N C -1.398 174.099 175.510 -0.021 0.000 1.067 61 N CA 0.449 53.483 53.050 -0.027 0.000 0.791 61 N CB -0.948 37.528 38.487 -0.019 0.000 0.934 61 N HN 0.255 nan 8.380 nan 0.000 0.566 62 V N 3.066 122.966 119.914 -0.023 0.000 2.288 62 V HA 0.290 4.389 4.120 -0.036 0.000 0.266 62 V C 0.317 176.403 176.094 -0.012 0.000 1.048 62 V CA -0.497 61.794 62.300 -0.015 0.000 0.842 62 V CB 0.959 32.773 31.823 -0.015 0.000 1.064 62 V HN 0.254 nan 8.190 nan 0.000 0.472 63 L N 4.234 125.452 121.223 -0.009 0.000 2.313 63 L HA 0.672 4.991 4.340 -0.036 0.000 0.268 63 L C 0.057 176.925 176.870 -0.004 0.000 1.010 63 L CA -0.718 54.118 54.840 -0.007 0.000 0.814 63 L CB 1.835 43.890 42.059 -0.007 0.000 1.304 63 L HN 0.551 nan 8.230 nan 0.000 0.441 64 R N 0.908 121.407 120.500 -0.003 0.000 2.514 64 R HA 0.307 4.626 4.340 -0.036 0.000 0.301 64 R C -0.603 175.697 176.300 -0.001 0.000 0.962 64 R CA -0.618 55.481 56.100 -0.001 0.000 0.882 64 R CB 1.329 31.629 30.300 0.000 0.000 1.143 64 R HN 0.498 nan 8.270 nan 0.000 0.452 65 E N 2.254 122.454 120.200 -0.000 0.000 2.414 65 E HA -0.079 4.250 4.350 -0.036 0.000 0.263 65 E C -0.565 176.035 176.600 0.000 0.000 1.000 65 E CA 0.225 56.625 56.400 -0.000 0.000 0.914 65 E CB 0.705 30.405 29.700 0.000 0.000 0.948 65 E HN 0.526 nan 8.360 nan 0.000 0.444 66 D N 2.894 123.294 120.400 0.000 0.000 2.662 66 D HA -0.053 4.565 4.640 -0.036 0.000 0.228 66 D C -0.642 175.658 176.300 0.001 0.000 1.090 66 D CA 0.187 54.188 54.000 0.001 0.000 1.118 66 D CB -0.145 40.655 40.800 0.001 0.000 1.129 66 D HN -0.078 nan 8.370 nan 0.000 0.472 67 K N 1.832 122.233 120.400 0.002 0.000 2.425 67 K HA 0.509 4.807 4.320 -0.036 0.000 0.259 67 K C -0.917 175.685 176.600 0.003 0.000 0.978 67 K CA -0.802 55.486 56.287 0.002 0.000 0.883 67 K CB 1.286 33.787 32.500 0.002 0.000 1.110 67 K HN 0.255 nan 8.250 nan 0.000 0.436 68 A N 4.594 127.416 122.820 0.003 0.000 2.462 68 A HA 0.427 4.726 4.320 -0.036 0.000 0.243 68 A C -0.306 177.281 177.584 0.004 0.000 1.076 68 A CA -0.137 51.902 52.037 0.004 0.000 0.773 68 A CB 0.010 19.012 19.000 0.004 0.000 1.010 68 A HN 0.590 nan 8.150 nan 0.000 0.493 69 I N 1.677 122.250 120.570 0.005 0.000 2.447 69 I HA 0.252 4.401 4.170 -0.036 0.000 0.287 69 I C 0.362 176.483 176.117 0.006 0.000 1.023 69 I CA -0.369 60.935 61.300 0.005 0.000 1.083 69 I CB 1.861 39.865 38.000 0.006 0.000 1.245 69 I HN 0.756 nan 8.210 nan 0.000 0.434 70 K N 3.849 124.252 120.400 0.006 0.000 2.550 70 K HA 0.151 4.449 4.320 -0.036 0.000 0.280 70 K C 0.635 177.240 176.600 0.008 0.000 0.987 70 K CA 0.339 56.630 56.287 0.006 0.000 1.048 70 K CB 0.342 32.845 32.500 0.005 0.000 0.879 70 K HN 0.864 nan 8.250 nan 0.000 0.491 71 G N 3.561 112.367 108.800 0.010 0.000 2.684 71 G HA2 0.226 4.164 3.960 -0.036 0.000 0.255 71 G HA3 0.226 4.164 3.960 -0.036 0.000 0.255 71 G C 0.271 175.178 174.900 0.013 0.000 1.219 71 G CA -0.583 44.525 45.100 0.014 0.000 0.901 71 G HN 0.796 nan 8.290 nan 0.000 0.548 72 I N -1.614 118.966 120.570 0.016 0.000 2.764 72 I HA 0.449 4.598 4.170 -0.036 0.000 0.294 72 I C -2.189 173.934 176.117 0.011 0.000 1.045 72 I CA -1.958 59.351 61.300 0.015 0.000 1.340 72 I CB 0.694 38.706 38.000 0.020 0.000 1.436 72 I HN 0.142 nan 8.210 nan 0.000 0.567 73 P HA 0.003 nan 4.420 nan 0.000 0.266 73 P C 0.277 177.575 177.300 -0.003 0.000 1.195 73 P CA -0.137 62.964 63.100 -0.000 0.000 0.768 73 P CB 0.613 32.312 31.700 -0.002 0.000 0.838 74 Q N 1.910 121.701 119.800 -0.014 0.000 2.197 74 Q HA -0.295 4.024 4.340 -0.036 0.000 0.207 74 Q C 1.762 177.737 176.000 -0.041 0.000 0.984 74 Q CA 1.732 57.516 55.803 -0.033 0.000 0.869 74 Q CB -0.001 28.709 28.738 -0.047 0.000 0.906 74 Q HN 0.572 nan 8.270 nan 0.000 0.426 75 E N 0.101 120.283 120.200 -0.029 0.000 2.038 75 E HA -0.217 4.112 4.350 -0.036 0.000 0.195 75 E C 2.117 178.711 176.600 -0.011 0.000 1.000 75 E CA 1.124 57.509 56.400 -0.025 0.000 0.803 75 E CB -0.166 29.524 29.700 -0.016 0.000 0.750 75 E HN 0.444 nan 8.360 nan 0.000 0.448 76 L N 0.299 121.523 121.223 0.002 0.000 2.012 76 L HA -0.195 4.124 4.340 -0.036 0.000 0.210 76 L C 2.616 179.507 176.870 0.036 0.000 1.073 76 L CA 1.280 56.130 54.840 0.017 0.000 0.748 76 L CB -0.525 41.545 42.059 0.018 0.000 0.891 76 L HN 0.262 nan 8.230 nan 0.000 0.431 77 A N -0.491 122.353 122.820 0.040 0.000 2.024 77 A HA -0.171 4.128 4.320 -0.036 0.000 0.220 77 A C 2.045 179.704 177.584 0.126 0.000 1.164 77 A CA 1.396 53.489 52.037 0.094 0.000 0.643 77 A CB -0.408 18.643 19.000 0.085 0.000 0.806 77 A HN 0.491 nan 8.150 nan 0.000 0.451 78 L N -1.945 119.283 121.223 0.008 0.000 2.513 78 L HA 0.048 4.366 4.340 -0.036 0.000 0.222 78 L C 2.107 179.000 176.870 0.038 0.000 1.096 78 L CA 0.542 55.360 54.840 -0.036 0.000 0.857 78 L CB -0.180 41.777 42.059 -0.170 0.000 1.026 78 L HN 0.301 nan 8.230 nan 0.000 0.469 79 K N 1.511 121.933 120.400 0.037 0.000 2.023 79 K HA -0.260 4.038 4.320 -0.036 0.000 0.227 79 K C 1.556 178.186 176.600 0.049 0.000 1.054 79 K CA 2.171 58.479 56.287 0.035 0.000 0.977 79 K CB -0.183 32.337 32.500 0.032 0.000 0.733 79 K HN 0.225 nan 8.250 nan 0.000 0.451 80 N N 0.182 118.923 118.700 0.069 0.000 2.461 80 N HA 0.050 4.769 4.740 -0.036 0.000 0.188 80 N C -0.561 175.001 175.510 0.087 0.000 1.134 80 N CA 0.708 53.797 53.050 0.065 0.000 0.878 80 N CB 0.171 38.689 38.487 0.052 0.000 0.972 80 N HN 0.313 nan 8.380 nan 0.000 0.456 81 A N 0.612 123.514 122.820 0.136 0.000 2.354 81 A HA 0.302 4.601 4.320 -0.036 0.000 0.269 81 A C 1.011 178.658 177.584 0.104 0.000 1.109 81 A CA -0.300 51.842 52.037 0.175 0.000 0.800 81 A CB 0.888 20.111 19.000 0.371 0.000 1.045 81 A HN -0.077 nan 8.150 nan 0.000 0.489 82 K N 0.485 120.938 120.400 0.088 0.000 2.098 82 K HA 0.064 4.362 4.320 -0.036 0.000 0.203 82 K C -0.009 176.623 176.600 0.053 0.000 1.051 82 K CA 1.134 57.455 56.287 0.056 0.000 0.957 82 K CB 0.287 32.812 32.500 0.041 0.000 0.738 82 K HN 0.677 nan 8.250 nan 0.000 0.447 83 E N 1.376 121.621 120.200 0.075 0.000 2.102 83 E HA 0.177 4.506 4.350 -0.036 0.000 0.263 83 E C -0.786 175.853 176.600 0.064 0.000 0.894 83 E CA -0.202 56.234 56.400 0.060 0.000 0.746 83 E CB 1.461 31.196 29.700 0.060 0.000 1.129 83 E HN 0.204 nan 8.360 nan 0.000 0.416 84 T N 0.151 114.711 114.554 0.010 0.000 2.900 84 T HA 0.671 5.000 4.350 -0.036 0.000 0.295 84 T C -0.449 174.220 174.700 -0.051 0.000 1.044 84 T CA -0.930 61.139 62.100 -0.052 0.000 0.995 84 T CB 2.662 71.462 68.868 -0.113 0.000 1.072 84 T HN 0.345 nan 8.240 nan 0.000 0.473 85 E N 0.999 121.156 120.200 -0.071 0.000 2.397 85 E HA 0.365 4.694 4.350 -0.036 0.000 0.293 85 E C -1.414 175.149 176.600 -0.062 0.000 0.930 85 E CA -0.505 55.864 56.400 -0.051 0.000 0.793 85 E CB 1.076 30.761 29.700 -0.024 0.000 1.259 85 E HN 0.762 nan 8.360 nan 0.000 0.406 86 D N 3.041 123.407 120.400 -0.056 0.000 2.800 86 D HA -0.163 4.455 4.640 -0.036 0.000 0.232 86 D C 0.590 176.845 176.300 -0.076 0.000 1.137 86 D CA 1.903 55.871 54.000 -0.053 0.000 0.718 86 D CB -1.219 39.559 40.800 -0.037 0.000 1.084 86 D HN 0.977 nan 8.370 nan 0.000 0.432 87 G N -0.673 108.063 108.800 -0.106 0.000 2.198 87 G HA2 -0.347 3.591 3.960 -0.036 0.000 0.260 87 G HA3 -0.347 3.591 3.960 -0.036 0.000 0.260 87 G C 0.141 174.913 174.900 -0.212 0.000 1.025 87 G CA 0.816 45.829 45.100 -0.144 0.000 0.769 87 G HN 0.549 nan 8.290 nan 0.000 0.507 88 Q N -1.765 117.895 119.800 -0.232 0.000 2.495 88 Q HA 0.654 4.973 4.340 -0.036 0.000 0.287 88 Q C -0.691 175.119 176.000 -0.318 0.000 1.078 88 Q CA -1.079 54.565 55.803 -0.265 0.000 0.793 88 Q CB 1.403 30.093 28.738 -0.081 0.000 1.459 88 Q HN 0.133 nan 8.270 nan 0.000 0.422 89 F N 1.380 121.330 119.950 -0.000 0.000 2.427 89 F HA 0.257 4.765 4.527 -0.031 0.000 0.352 89 F C 0.556 176.356 175.800 -0.001 0.000 1.100 89 F CA -0.113 57.887 58.000 -0.001 0.000 1.191 89 F CB 0.525 39.524 39.000 -0.001 0.000 1.128 89 F HN 0.117 nan 8.300 nan 0.000 0.533 90 K N 4.103 124.591 120.400 0.147 0.000 2.234 90 K HA 0.654 4.953 4.320 -0.036 0.000 0.277 90 K C -1.209 175.441 176.600 0.084 0.000 1.038 90 K CA -0.563 55.775 56.287 0.085 0.000 0.888 90 K CB 0.916 33.443 32.500 0.044 0.000 1.091 90 K HN 0.584 nan 8.250 nan 0.000 0.467 91 V N 1.235 121.187 119.914 0.064 0.000 3.078 91 V HA 0.614 4.712 4.120 -0.036 0.000 0.311 91 V C -2.555 173.558 176.094 0.030 0.000 1.138 91 V CA -2.065 60.262 62.300 0.045 0.000 1.007 91 V CB 0.772 32.620 31.823 0.041 0.000 1.045 91 V HN 0.708 nan 8.190 nan 0.000 0.432 92 P HA 0.381 nan 4.420 nan 0.000 0.271 92 P C -0.469 176.840 177.300 0.015 0.000 1.244 92 P CA 0.009 63.118 63.100 0.016 0.000 0.793 92 P CB 0.231 31.938 31.700 0.012 0.000 0.984 93 T N 1.712 116.273 114.554 0.012 0.000 2.874 93 T HA 0.508 4.836 4.350 -0.036 0.000 0.321 93 T C -0.012 174.694 174.700 0.009 0.000 1.075 93 T CA -0.060 62.047 62.100 0.011 0.000 0.966 93 T CB -0.169 68.705 68.868 0.011 0.000 1.001 93 T HN 0.092 nan 8.240 nan 0.000 0.476 94 I N 0.000 120.575 120.570 0.008 0.000 2.984 94 I HA 0.000 4.148 4.170 -0.036 0.000 0.288 94 I CA 0.000 61.304 61.300 0.006 0.000 1.566 94 I CB 0.000 38.003 38.000 0.006 0.000 1.214 94 I HN 0.000 nan 8.210 nan 0.000 0.494