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 1b4f_1_D DATA FIRST_RESID 5 DATA SEQUENCE RPDYTSFNTV DEWLEAIKMG QYKESFANAG FTSFDVVSQM MMEDILRVGV DATA SEQUENCE TLAGHQKKIL NSIQVMRAQM NQIQS 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 5 R HA 0.000 nan 4.340 nan 0.000 0.000 5 R C 0.000 176.303 176.300 0.004 0.000 0.000 5 R CA 0.000 56.094 56.100 -0.010 0.000 0.000 5 R CB 0.000 30.298 30.300 -0.003 0.000 0.000 6 P HA -0.024 nan 4.420 nan 0.000 0.220 6 P C -0.419 176.913 177.300 0.054 0.000 1.000 6 P CA 0.735 63.849 63.100 0.023 0.000 1.063 6 P CB -0.208 31.502 31.700 0.018 0.000 1.023 7 D N 1.769 122.200 120.400 0.052 0.000 2.982 7 D HA -0.184 4.456 4.640 -0.000 0.000 0.222 7 D C -0.303 176.077 176.300 0.134 0.000 1.124 7 D CA 0.710 54.757 54.000 0.077 0.000 0.810 7 D CB 0.181 41.007 40.800 0.042 0.000 1.152 7 D HN 0.245 nan 8.370 nan 0.000 0.538 8 Y N 2.239 122.530 120.300 -0.014 0.000 2.383 8 Y HA 0.176 4.726 4.550 -0.000 0.000 0.344 8 Y C 1.209 177.115 175.900 0.011 0.000 0.986 8 Y CA -0.292 57.800 58.100 -0.014 0.000 1.175 8 Y CB 1.079 39.524 38.460 -0.027 0.000 1.152 8 Y HN 0.263 nan 8.280 nan 0.000 0.511 9 T N 0.496 114.908 114.554 -0.237 0.000 3.275 9 T HA 0.483 4.833 4.350 -0.000 0.000 0.298 9 T C -0.815 173.750 174.700 -0.225 0.000 0.988 9 T CA 0.355 62.343 62.100 -0.187 0.000 0.936 9 T CB -0.691 68.117 68.868 -0.099 0.000 1.159 9 T HN 0.538 nan 8.240 nan 0.000 0.519 10 S N -0.524 114.905 115.700 -0.452 0.000 2.710 10 S HA 0.417 4.887 4.470 -0.000 0.000 0.274 10 S C -0.699 173.785 174.600 -0.193 0.000 1.029 10 S CA -0.831 57.275 58.200 -0.156 0.000 0.864 10 S CB -0.241 62.985 63.200 0.044 0.000 1.103 10 S HN -0.084 nan 8.310 nan 0.000 0.460 11 F N 1.648 121.524 119.950 -0.122 0.000 2.811 11 F HA 0.391 4.918 4.527 -0.000 0.000 0.301 11 F C 1.103 176.964 175.800 0.102 0.000 1.151 11 F CA 0.060 58.077 58.000 0.029 0.000 1.412 11 F CB -0.346 38.690 39.000 0.061 0.000 1.113 11 F HN 0.620 nan 8.300 nan 0.000 0.579 12 N N -1.426 117.433 118.700 0.264 0.000 2.329 12 N HA 0.325 5.065 4.740 -0.000 0.000 0.282 12 N C -0.862 174.808 175.510 0.266 0.000 1.198 12 N CA -0.457 52.766 53.050 0.288 0.000 0.790 12 N CB 1.850 40.549 38.487 0.353 0.000 1.579 12 N HN -0.105 nan 8.380 nan 0.000 0.475 13 T N -1.315 113.365 114.554 0.211 0.000 2.929 13 T HA 0.257 4.607 4.350 -0.000 0.000 0.284 13 T C 1.307 176.091 174.700 0.140 0.000 1.014 13 T CA -0.697 61.448 62.100 0.075 0.000 1.051 13 T CB 1.465 70.374 68.868 0.067 0.000 1.028 13 T HN 0.121 nan 8.240 nan 0.000 0.485 14 V N 1.920 121.760 119.914 -0.122 0.000 2.469 14 V HA -0.179 3.940 4.120 -0.000 0.000 0.251 14 V C 2.160 178.446 176.094 0.320 0.000 1.064 14 V CA 2.358 64.709 62.300 0.084 0.000 1.066 14 V CB -1.022 30.800 31.823 -0.001 0.000 0.667 14 V HN 0.932 nan 8.190 nan 0.000 0.461 15 D N -0.197 120.301 120.400 0.164 0.000 2.117 15 D HA -0.182 4.457 4.640 -0.000 0.000 0.197 15 D C 2.143 178.510 176.300 0.112 0.000 0.987 15 D CA 1.418 55.485 54.000 0.111 0.000 0.829 15 D CB -0.184 40.660 40.800 0.074 0.000 0.961 15 D HN 0.567 nan 8.370 nan 0.000 0.460 16 E N -0.494 119.808 120.200 0.170 0.000 2.152 16 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 16 E C 1.627 178.344 176.600 0.194 0.000 0.983 16 E CA 0.397 56.888 56.400 0.151 0.000 0.818 16 E CB -0.119 29.680 29.700 0.164 0.000 0.758 16 E HN 0.427 nan 8.360 nan 0.000 0.467 17 W N 1.819 123.194 121.300 0.126 0.000 2.354 17 W HA -0.169 4.490 4.660 -0.000 0.000 0.315 17 W C 1.611 178.139 176.519 0.016 0.000 1.206 17 W CA 1.287 58.698 57.345 0.111 0.000 1.290 17 W CB -0.503 29.131 29.460 0.291 0.000 1.152 17 W HN -0.072 nan 8.180 nan 0.000 0.489 18 L N 0.668 121.691 121.223 -0.334 0.000 2.012 18 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 18 L C 2.739 179.380 176.870 -0.381 0.000 1.073 18 L CA 1.743 56.195 54.840 -0.647 0.000 0.748 18 L CB -1.001 40.776 42.059 -0.469 0.000 0.891 18 L HN -0.018 nan 8.230 nan 0.000 0.431 19 E N 0.156 120.241 120.200 -0.192 0.000 2.110 19 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 19 E C 2.269 178.787 176.600 -0.136 0.000 0.988 19 E CA 1.409 57.728 56.400 -0.135 0.000 0.804 19 E CB -0.216 29.446 29.700 -0.063 0.000 0.745 19 E HN 0.475 nan 8.360 nan 0.000 0.458 20 A N 1.297 124.044 122.820 -0.122 0.000 2.019 20 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 20 A C 2.061 179.560 177.584 -0.141 0.000 1.164 20 A CA 1.157 53.139 52.037 -0.092 0.000 0.644 20 A CB -0.602 18.384 19.000 -0.023 0.000 0.805 20 A HN 0.376 nan 8.150 nan 0.000 0.449 21 I N -5.452 114.965 120.570 -0.255 0.000 3.914 21 I HA 0.428 4.598 4.170 -0.000 0.000 0.333 21 I C 0.562 176.539 176.117 -0.234 0.000 1.449 21 I CA 0.033 61.187 61.300 -0.243 0.000 1.135 21 I CB -0.022 37.778 38.000 -0.333 0.000 1.073 21 I HN 0.091 nan 8.210 nan 0.000 0.401 22 K N 1.386 121.661 120.400 -0.209 0.000 3.069 22 K HA -0.144 4.176 4.320 -0.000 0.000 0.267 22 K C 0.196 176.653 176.600 -0.239 0.000 1.082 22 K CA 0.879 57.053 56.287 -0.188 0.000 0.782 22 K CB -0.514 31.899 32.500 -0.145 0.000 1.230 22 K HN 0.489 nan 8.250 nan 0.000 0.488 23 M N -0.741 118.693 119.600 -0.278 0.000 2.771 23 M HA 0.197 4.677 4.480 -0.000 0.000 0.341 23 M C 1.522 177.691 176.300 -0.217 0.000 1.226 23 M CA 0.644 55.802 55.300 -0.237 0.000 0.955 23 M CB 0.405 32.847 32.600 -0.264 0.000 1.318 23 M HN 0.304 nan 8.290 nan 0.000 0.514 24 G N 1.119 109.785 108.800 -0.223 0.000 2.471 24 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 24 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 24 G C 1.249 176.038 174.900 -0.186 0.000 1.125 24 G CA 0.389 45.380 45.100 -0.182 0.000 0.775 24 G HN 0.701 nan 8.290 nan 0.000 0.548 25 Q N -0.670 118.952 119.800 -0.297 0.000 2.508 25 Q HA -0.066 4.274 4.340 -0.000 0.000 0.214 25 Q C 1.011 176.797 176.000 -0.357 0.000 0.979 25 Q CA 0.796 56.388 55.803 -0.352 0.000 0.911 25 Q CB -0.338 28.112 28.738 -0.479 0.000 0.969 25 Q HN 0.572 nan 8.270 nan 0.000 0.504 26 Y N 0.588 120.869 120.300 -0.031 0.000 2.485 26 Y HA 0.289 4.839 4.550 0.000 0.000 0.260 26 Y C 1.587 177.541 175.900 0.090 0.000 1.173 26 Y CA -0.622 57.518 58.100 0.067 0.000 1.252 26 Y CB 0.391 38.913 38.460 0.104 0.000 1.123 26 Y HN -0.000 nan 8.280 nan 0.000 0.524 27 K N 0.777 121.229 120.400 0.087 0.000 2.034 27 K HA -0.287 4.033 4.320 -0.000 0.000 0.214 27 K C 1.899 178.610 176.600 0.184 0.000 1.051 27 K CA 2.132 58.475 56.287 0.094 0.000 0.931 27 K CB -0.065 32.455 32.500 0.033 0.000 0.715 27 K HN 0.392 nan 8.250 nan 0.000 0.446 28 E N 0.215 120.505 120.200 0.150 0.000 2.208 28 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 28 E C 1.750 178.475 176.600 0.208 0.000 0.988 28 E CA 0.698 57.188 56.400 0.150 0.000 0.828 28 E CB 0.246 30.003 29.700 0.096 0.000 0.763 28 E HN 0.167 nan 8.360 nan 0.000 0.478 29 S N 0.332 116.198 115.700 0.277 0.000 2.368 29 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 29 S C 1.520 176.324 174.600 0.339 0.000 1.030 29 S CA 0.906 59.280 58.200 0.290 0.000 0.999 29 S CB -0.348 63.063 63.200 0.351 0.000 0.844 29 S HN 0.252 nan 8.310 nan 0.000 0.459 30 F N 2.165 122.240 119.950 0.208 0.000 2.102 30 F HA -0.078 4.448 4.527 -0.000 0.000 0.298 30 F C 2.658 178.595 175.800 0.229 0.000 1.105 30 F CA 0.594 58.755 58.000 0.269 0.000 1.239 30 F CB -1.179 37.983 39.000 0.270 0.000 0.991 30 F HN 0.173 nan 8.300 nan 0.000 0.474 31 A N 0.227 123.249 122.820 0.337 0.000 1.865 31 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 31 A C 2.044 179.694 177.584 0.111 0.000 1.191 31 A CA 2.286 54.434 52.037 0.186 0.000 0.623 31 A CB -1.314 17.768 19.000 0.137 0.000 0.826 31 A HN 0.536 nan 8.150 nan 0.000 0.444 32 N N -0.017 118.751 118.700 0.115 0.000 2.149 32 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 32 N C 1.597 177.124 175.510 0.028 0.000 1.019 32 N CA 0.998 54.087 53.050 0.065 0.000 0.857 32 N CB -0.242 38.290 38.487 0.076 0.000 0.997 32 N HN 0.508 nan 8.380 nan 0.000 0.426 33 A N 0.343 123.195 122.820 0.053 0.000 2.235 33 A HA 0.304 4.624 4.320 -0.000 0.000 0.208 33 A C 1.525 178.935 177.584 -0.290 0.000 1.172 33 A CA 0.689 52.708 52.037 -0.031 0.000 0.786 33 A CB -0.470 18.628 19.000 0.163 0.000 0.804 33 A HN 0.368 nan 8.150 nan 0.000 0.479 34 G N -1.826 106.864 108.800 -0.183 0.000 2.143 34 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 34 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 34 G C -0.058 174.626 174.900 -0.360 0.000 0.991 34 G CA 0.195 45.142 45.100 -0.256 0.000 0.689 34 G HN 0.384 nan 8.290 nan 0.000 0.522 35 F N 2.175 122.128 119.950 0.005 0.000 2.605 35 F HA 0.428 4.954 4.527 -0.000 0.000 0.352 35 F C 1.761 177.609 175.800 0.080 0.000 1.236 35 F CA 0.453 58.466 58.000 0.021 0.000 1.267 35 F CB 0.595 39.577 39.000 -0.030 0.000 1.632 35 F HN 0.161 nan 8.300 nan 0.000 0.639 36 T N -3.499 111.097 114.554 0.070 0.000 3.044 36 T HA 0.223 4.573 4.350 -0.000 0.000 0.260 36 T C 0.478 175.103 174.700 -0.124 0.000 1.019 36 T CA 0.125 62.230 62.100 0.008 0.000 0.921 36 T CB -0.070 68.790 68.868 -0.014 0.000 1.053 36 T HN 0.279 nan 8.240 nan 0.000 0.533 37 S N -0.445 115.166 115.700 -0.149 0.000 2.570 37 S HA 0.654 5.123 4.470 -0.000 0.000 0.286 37 S C 0.017 174.438 174.600 -0.299 0.000 1.099 37 S CA -0.827 57.210 58.200 -0.273 0.000 0.913 37 S CB 0.923 64.044 63.200 -0.132 0.000 1.085 37 S HN -0.085 nan 8.310 nan 0.000 0.480 38 F N 2.018 121.929 119.950 -0.064 0.000 2.234 38 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 38 F C 2.523 178.264 175.800 -0.098 0.000 1.087 38 F CA 1.474 59.391 58.000 -0.139 0.000 1.340 38 F CB -0.478 38.416 39.000 -0.175 0.000 1.031 38 F HN 0.830 nan 8.300 nan 0.000 0.500 39 D N 0.103 120.557 120.400 0.090 0.000 2.178 39 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 39 D C 1.971 178.301 176.300 0.051 0.000 0.974 39 D CA 1.239 55.271 54.000 0.055 0.000 0.841 39 D CB -0.725 40.094 40.800 0.031 0.000 0.953 39 D HN 0.244 nan 8.370 nan 0.000 0.478 40 V N 0.768 120.716 119.914 0.057 0.000 2.488 40 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 40 V C 2.900 179.107 176.094 0.188 0.000 1.046 40 V CA 0.752 63.121 62.300 0.115 0.000 1.053 40 V CB -0.041 31.841 31.823 0.098 0.000 0.679 40 V HN 0.088 nan 8.190 nan 0.000 0.458 41 V N 1.178 121.175 119.914 0.139 0.000 2.515 41 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 41 V C 2.667 178.763 176.094 0.002 0.000 1.058 41 V CA 2.160 64.503 62.300 0.072 0.000 1.064 41 V CB -0.582 31.203 31.823 -0.064 0.000 0.675 41 V HN 0.767 nan 8.190 nan 0.000 0.461 42 S N -0.483 115.221 115.700 0.008 0.000 2.507 42 S HA -0.180 4.289 4.470 -0.000 0.000 0.235 42 S C 1.639 176.243 174.600 0.007 0.000 0.988 42 S CA 1.054 59.248 58.200 -0.011 0.000 0.944 42 S CB -0.283 62.910 63.200 -0.013 0.000 0.762 42 S HN 0.728 nan 8.310 nan 0.000 0.526 43 Q N 0.013 119.831 119.800 0.030 0.000 2.282 43 Q HA 0.364 4.704 4.340 -0.000 0.000 0.206 43 Q C -0.100 175.912 176.000 0.020 0.000 0.878 43 Q CA -0.207 55.615 55.803 0.031 0.000 0.944 43 Q CB 0.103 28.872 28.738 0.051 0.000 1.100 43 Q HN 0.600 nan 8.270 nan 0.000 0.509 44 M N 0.952 120.542 119.600 -0.018 0.000 2.248 44 M HA 0.113 4.593 4.480 -0.000 0.000 0.337 44 M C 0.055 176.315 176.300 -0.066 0.000 1.121 44 M CA 0.870 56.107 55.300 -0.105 0.000 1.155 44 M CB 0.556 32.975 32.600 -0.301 0.000 1.514 44 M HN 0.065 nan 8.290 nan 0.000 0.452 45 M N 1.257 120.814 119.600 -0.070 0.000 2.852 45 M HA 0.303 4.783 4.480 -0.000 0.000 0.301 45 M C 0.767 177.031 176.300 -0.061 0.000 1.229 45 M CA -0.781 54.493 55.300 -0.043 0.000 0.832 45 M CB 1.294 33.881 32.600 -0.021 0.000 1.726 45 M HN 0.776 nan 8.290 nan 0.000 0.497 46 M N 1.554 121.130 119.600 -0.039 0.000 2.144 46 M HA -0.218 4.261 4.480 -0.000 0.000 0.260 46 M C 1.847 178.114 176.300 -0.055 0.000 1.067 46 M CA 2.205 57.480 55.300 -0.043 0.000 1.095 46 M CB -0.603 31.983 32.600 -0.024 0.000 1.365 46 M HN 0.679 nan 8.290 nan 0.000 0.406 47 E N -1.340 118.834 120.200 -0.043 0.000 2.150 47 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 47 E C 1.208 177.774 176.600 -0.056 0.000 0.985 47 E CA 1.555 57.933 56.400 -0.037 0.000 0.814 47 E CB -0.706 28.984 29.700 -0.017 0.000 0.752 47 E HN 0.560 nan 8.360 nan 0.000 0.466 48 D N 1.084 121.429 120.400 -0.092 0.000 2.149 48 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 48 D C 2.077 178.210 176.300 -0.279 0.000 0.972 48 D CA 0.746 54.647 54.000 -0.165 0.000 0.835 48 D CB 0.057 40.691 40.800 -0.277 0.000 0.966 48 D HN 0.257 nan 8.370 nan 0.000 0.476 49 I N 1.120 121.540 120.570 -0.251 0.000 2.252 49 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 49 I C 2.570 178.592 176.117 -0.159 0.000 1.102 49 I CA 0.747 61.906 61.300 -0.234 0.000 1.385 49 I CB -0.985 36.937 38.000 -0.130 0.000 1.064 49 I HN 0.020 nan 8.210 nan 0.000 0.414 50 L N -0.043 121.119 121.223 -0.103 0.000 2.072 50 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 50 L C 2.788 179.631 176.870 -0.044 0.000 1.079 50 L CA 1.007 55.811 54.840 -0.059 0.000 0.752 50 L CB -0.634 41.403 42.059 -0.037 0.000 0.906 50 L HN 0.183 nan 8.230 nan 0.000 0.436 51 R N 0.335 120.809 120.500 -0.044 0.000 2.105 51 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 51 R C 2.098 178.396 176.300 -0.003 0.000 1.135 51 R CA 1.563 57.657 56.100 -0.009 0.000 0.967 51 R CB -0.273 30.037 30.300 0.016 0.000 0.861 51 R HN 0.199 nan 8.270 nan 0.000 0.442 52 V N -0.177 119.707 119.914 -0.050 0.000 2.594 52 V HA -0.090 4.030 4.120 -0.000 0.000 0.253 52 V C 1.575 177.687 176.094 0.029 0.000 1.069 52 V CA 1.812 64.085 62.300 -0.045 0.000 1.082 52 V CB -0.130 31.536 31.823 -0.262 0.000 0.680 52 V HN 0.793 nan 8.190 nan 0.000 0.469 53 G N -0.966 107.840 108.800 0.010 0.000 2.175 53 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.182 53 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.182 53 G C 0.098 175.038 174.900 0.065 0.000 1.003 53 G CA -0.087 45.053 45.100 0.066 0.000 0.666 53 G HN 0.363 nan 8.290 nan 0.000 0.506 54 V N 2.577 122.446 119.914 -0.075 0.000 2.381 54 V HA 0.434 4.554 4.120 -0.000 0.000 0.257 54 V C 1.687 177.747 176.094 -0.056 0.000 1.057 54 V CA 1.283 63.468 62.300 -0.191 0.000 1.013 54 V CB 0.581 32.165 31.823 -0.399 0.000 1.069 54 V HN 0.655 nan 8.190 nan 0.000 0.484 55 T N 3.481 118.047 114.554 0.020 0.000 3.014 55 T HA 0.246 4.595 4.350 -0.000 0.000 0.250 55 T C 0.527 175.209 174.700 -0.031 0.000 1.060 55 T CA 0.032 62.130 62.100 -0.004 0.000 1.040 55 T CB -0.030 68.845 68.868 0.012 0.000 0.971 55 T HN 0.328 nan 8.240 nan 0.000 0.497 56 L N 1.933 123.114 121.223 -0.070 0.000 2.367 56 L HA 0.486 4.826 4.340 -0.000 0.000 0.275 56 L C 1.977 178.801 176.870 -0.076 0.000 1.129 56 L CA -0.373 54.382 54.840 -0.142 0.000 0.839 56 L CB 0.688 42.502 42.059 -0.407 0.000 1.133 56 L HN 0.244 nan 8.230 nan 0.000 0.453 57 A N 3.591 126.385 122.820 -0.044 0.000 1.917 57 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 57 A C 2.132 179.733 177.584 0.029 0.000 1.182 57 A CA 2.092 54.126 52.037 -0.006 0.000 0.633 57 A CB -1.033 17.964 19.000 -0.004 0.000 0.819 57 A HN 0.971 nan 8.150 nan 0.000 0.448 58 G N -1.617 107.209 108.800 0.043 0.000 2.408 58 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 58 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 58 G C 1.421 176.455 174.900 0.224 0.000 1.150 58 G CA 1.044 46.216 45.100 0.120 0.000 0.776 58 G HN 0.807 nan 8.290 nan 0.000 0.542 59 H N -0.120 118.970 119.070 0.033 0.000 2.363 59 H HA -0.007 4.549 4.556 -0.000 0.000 0.301 59 H C 2.877 178.192 175.328 -0.021 0.000 1.074 59 H CA 0.973 57.042 56.048 0.035 0.000 1.354 59 H CB 0.204 30.032 29.762 0.110 0.000 1.397 59 H HN 0.384 nan 8.280 nan 0.000 0.516 60 Q N 0.999 120.859 119.800 0.101 0.000 2.096 60 Q HA -0.164 4.175 4.340 -0.000 0.000 0.204 60 Q C 2.342 178.367 176.000 0.041 0.000 0.982 60 Q CA 1.282 57.102 55.803 0.029 0.000 0.850 60 Q CB 0.030 28.771 28.738 0.005 0.000 0.901 60 Q HN 0.347 nan 8.270 nan 0.000 0.422 61 K N 1.184 121.614 120.400 0.050 0.000 2.057 61 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 61 K C 2.043 178.669 176.600 0.044 0.000 1.049 61 K CA 1.526 57.838 56.287 0.042 0.000 0.931 61 K CB 0.009 32.533 32.500 0.039 0.000 0.714 61 K HN -0.108 nan 8.250 nan 0.000 0.440 62 K N 1.210 121.637 120.400 0.044 0.000 2.032 62 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 62 K C 1.956 178.572 176.600 0.026 0.000 1.048 62 K CA 1.646 57.944 56.287 0.018 0.000 0.927 62 K CB -0.233 32.255 32.500 -0.019 0.000 0.712 62 K HN 0.241 nan 8.250 nan 0.000 0.441 63 I N 0.302 120.891 120.570 0.031 0.000 2.252 63 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 63 I C 2.064 178.281 176.117 0.167 0.000 1.102 63 I CA 1.030 62.388 61.300 0.096 0.000 1.385 63 I CB -0.167 37.892 38.000 0.098 0.000 1.064 63 I HN 0.145 nan 8.210 nan 0.000 0.414 64 L N 0.213 121.496 121.223 0.100 0.000 2.109 64 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 64 L C 2.087 179.005 176.870 0.080 0.000 1.086 64 L CA 1.557 56.447 54.840 0.083 0.000 0.760 64 L CB -0.652 41.434 42.059 0.045 0.000 0.910 64 L HN 0.311 nan 8.230 nan 0.000 0.437 65 N N -1.078 117.664 118.700 0.069 0.000 2.244 65 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 65 N C 2.014 177.574 175.510 0.085 0.000 1.016 65 N CA 1.107 54.193 53.050 0.059 0.000 0.866 65 N CB 0.014 38.527 38.487 0.043 0.000 0.980 65 N HN 0.160 nan 8.380 nan 0.000 0.430 66 S N 1.180 116.958 115.700 0.130 0.000 2.368 66 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 66 S C 1.909 176.629 174.600 0.200 0.000 1.029 66 S CA 0.634 58.955 58.200 0.202 0.000 0.988 66 S CB -0.149 63.239 63.200 0.313 0.000 0.838 66 S HN 0.195 nan 8.310 nan 0.000 0.462 67 I N 1.330 122.020 120.570 0.201 0.000 2.286 67 I HA -0.211 3.958 4.170 -0.000 0.000 0.248 67 I C 2.789 178.933 176.117 0.045 0.000 1.115 67 I CA 1.570 62.931 61.300 0.102 0.000 1.392 67 I CB -0.351 37.707 38.000 0.097 0.000 1.065 67 I HN 0.498 nan 8.210 nan 0.000 0.418 68 Q N 0.640 120.470 119.800 0.050 0.000 2.050 68 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 68 Q C 2.356 178.365 176.000 0.015 0.000 0.980 68 Q CA 1.849 57.668 55.803 0.026 0.000 0.840 68 Q CB 0.064 28.818 28.738 0.027 0.000 0.898 68 Q HN 0.335 nan 8.270 nan 0.000 0.424 69 V N 1.364 121.293 119.914 0.025 0.000 2.343 69 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 69 V C 2.439 178.524 176.094 -0.015 0.000 1.051 69 V CA 2.056 64.362 62.300 0.010 0.000 1.036 69 V CB -0.611 31.227 31.823 0.024 0.000 0.654 69 V HN 0.560 nan 8.190 nan 0.000 0.451 70 M N -0.150 119.436 119.600 -0.025 0.000 2.108 70 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 70 M C 2.421 178.679 176.300 -0.070 0.000 1.066 70 M CA 2.008 57.256 55.300 -0.087 0.000 1.107 70 M CB -0.233 32.278 32.600 -0.149 0.000 1.356 70 M HN 0.199 nan 8.290 nan 0.000 0.406 71 R N 0.159 120.634 120.500 -0.041 0.000 2.081 71 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 71 R C 2.369 178.653 176.300 -0.028 0.000 1.131 71 R CA 1.459 57.541 56.100 -0.030 0.000 0.960 71 R CB -0.703 29.588 30.300 -0.015 0.000 0.856 71 R HN 0.540 nan 8.270 nan 0.000 0.436 72 A N 1.255 124.061 122.820 -0.022 0.000 1.933 72 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 72 A C 2.148 179.715 177.584 -0.028 0.000 1.175 72 A CA 1.651 53.676 52.037 -0.020 0.000 0.628 72 A CB -0.492 18.500 19.000 -0.013 0.000 0.814 72 A HN 0.440 nan 8.150 nan 0.000 0.444 73 Q N -0.914 118.863 119.800 -0.039 0.000 2.083 73 Q HA -0.092 4.248 4.340 -0.000 0.000 0.198 73 Q C 2.004 177.973 176.000 -0.052 0.000 0.969 73 Q CA 1.690 57.463 55.803 -0.049 0.000 0.838 73 Q CB -0.244 28.454 28.738 -0.067 0.000 0.900 73 Q HN 0.642 nan 8.270 nan 0.000 0.436 74 M N 0.498 120.065 119.600 -0.055 0.000 2.213 74 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 74 M C 1.517 177.797 176.300 -0.033 0.000 1.062 74 M CA 1.008 56.280 55.300 -0.047 0.000 1.105 74 M CB -0.074 32.502 32.600 -0.041 0.000 1.385 74 M HN 0.224 nan 8.290 nan 0.000 0.417 75 N N -0.055 118.628 118.700 -0.028 0.000 2.381 75 N HA -0.125 4.615 4.740 -0.000 0.000 0.182 75 N C 1.547 177.045 175.510 -0.021 0.000 1.025 75 N CA 0.955 53.993 53.050 -0.021 0.000 0.888 75 N CB -0.070 38.407 38.487 -0.017 0.000 0.965 75 N HN 0.525 nan 8.380 nan 0.000 0.438 76 Q N 0.129 119.914 119.800 -0.025 0.000 2.134 76 Q HA 0.172 4.512 4.340 -0.000 0.000 0.195 76 Q C 1.973 177.958 176.000 -0.026 0.000 0.958 76 Q CA 0.377 56.166 55.803 -0.023 0.000 0.840 76 Q CB 0.197 28.921 28.738 -0.024 0.000 0.918 76 Q HN 0.273 nan 8.270 nan 0.000 0.467 77 I N 0.845 121.396 120.570 -0.032 0.000 2.423 77 I HA -0.306 3.864 4.170 -0.000 0.000 0.254 77 I C 2.191 178.291 176.117 -0.028 0.000 1.151 77 I CA 1.161 62.441 61.300 -0.034 0.000 1.421 77 I CB -0.116 37.858 38.000 -0.044 0.000 1.079 77 I HN 0.292 nan 8.210 nan 0.000 0.431 78 Q N 0.304 120.090 119.800 -0.025 0.000 2.230 78 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 78 Q C 1.368 177.358 176.000 -0.016 0.000 0.963 78 Q CA 0.909 56.701 55.803 -0.019 0.000 0.866 78 Q CB 0.105 28.833 28.738 -0.017 0.000 0.931 78 Q HN 0.617 nan 8.270 nan 0.000 0.452 79 S N 0.000 115.690 115.700 -0.017 0.000 2.498 79 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 79 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 79 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 79 S HN 0.000 nan 8.310 nan 0.000 0.517