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 2v18_1_I DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.879 174.900 -0.035 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 K N 0.500 120.877 120.400 -0.038 0.000 2.185 3 K HA 0.629 4.949 4.320 0.000 0.000 0.271 3 K C -0.980 175.548 176.600 -0.121 0.000 1.013 3 K CA -0.217 55.992 56.287 -0.129 0.000 0.943 3 K CB 2.460 34.861 32.500 -0.165 0.000 0.998 3 K HN 0.128 nan 8.250 nan 0.000 0.468 4 V N 2.943 122.717 119.914 -0.233 0.000 2.588 4 V HA 0.313 4.433 4.120 0.000 0.000 0.304 4 V C -1.240 174.672 176.094 -0.304 0.000 1.042 4 V CA -0.983 61.233 62.300 -0.140 0.000 0.877 4 V CB 0.921 32.700 31.823 -0.074 0.000 0.996 4 V HN 0.576 nan 8.190 nan 0.000 0.425 5 Y N 2.193 122.481 120.300 -0.019 0.000 2.487 5 Y HA 0.648 5.198 4.550 0.000 0.000 0.337 5 Y C 0.204 175.979 175.900 -0.207 0.000 1.076 5 Y CA -0.857 57.198 58.100 -0.075 0.000 1.115 5 Y CB 1.639 40.181 38.460 0.136 0.000 1.235 5 Y HN 0.480 nan 8.280 nan 0.000 0.468 6 K N 1.913 122.078 120.400 -0.392 0.000 2.259 6 K HA 0.493 4.814 4.320 0.000 0.000 0.252 6 K C -1.376 174.932 176.600 -0.486 0.000 0.936 6 K CA -0.816 55.189 56.287 -0.470 0.000 0.810 6 K CB 1.067 33.185 32.500 -0.638 0.000 1.143 6 K HN 0.640 nan 8.250 nan 0.000 0.427 7 K N 2.075 122.357 120.400 -0.197 0.000 2.182 7 K HA 0.455 4.775 4.320 0.000 0.000 0.262 7 K C -1.266 175.331 176.600 -0.005 0.000 0.957 7 K CA -0.862 55.353 56.287 -0.120 0.000 0.842 7 K CB 2.169 34.636 32.500 -0.054 0.000 1.099 7 K HN 0.199 nan 8.250 nan 0.000 0.438 8 V N 2.187 122.136 119.914 0.058 0.000 2.656 8 V HA 0.200 4.320 4.120 0.000 0.000 0.307 8 V C -0.833 175.287 176.094 0.043 0.000 1.051 8 V CA -0.771 61.583 62.300 0.090 0.000 0.893 8 V CB 1.911 33.840 31.823 0.178 0.000 0.999 8 V HN 0.755 nan 8.190 nan 0.000 0.426 9 E N 4.686 124.906 120.200 0.034 0.000 2.115 9 E HA 0.591 4.941 4.350 0.000 0.000 0.282 9 E C -1.392 175.217 176.600 0.015 0.000 0.987 9 E CA -0.347 56.068 56.400 0.024 0.000 0.797 9 E CB 0.899 30.614 29.700 0.025 0.000 1.086 9 E HN 0.533 nan 8.360 nan 0.000 0.397 10 L N 3.173 124.400 121.223 0.006 0.000 2.319 10 L HA 0.589 4.929 4.340 0.000 0.000 0.267 10 L C -0.740 176.128 176.870 -0.005 0.000 1.011 10 L CA -1.340 53.496 54.840 -0.006 0.000 0.818 10 L CB 2.058 44.102 42.059 -0.024 0.000 1.316 10 L HN 0.285 nan 8.230 nan 0.000 0.432 11 V N 0.754 120.664 119.914 -0.007 0.000 2.349 11 V HA 0.468 4.588 4.120 0.000 0.000 0.284 11 V C 0.426 176.513 176.094 -0.012 0.000 1.014 11 V CA -0.571 61.727 62.300 -0.003 0.000 0.826 11 V CB 1.246 33.072 31.823 0.004 0.000 1.009 11 V HN 0.860 nan 8.190 nan 0.000 0.431 12 G N 2.924 111.712 108.800 -0.020 0.000 2.372 12 G HA2 0.586 4.546 3.960 0.000 0.000 0.283 12 G HA3 0.586 4.546 3.960 0.000 0.000 0.283 12 G C 0.054 174.953 174.900 -0.002 0.000 1.177 12 G CA -0.032 45.052 45.100 -0.027 0.000 0.842 12 G HN 0.755 nan 8.290 nan 0.000 0.503 13 T N -1.503 113.053 114.554 0.003 0.000 2.887 13 T HA 0.758 5.108 4.350 0.000 0.000 0.288 13 T C -0.428 174.292 174.700 0.034 0.000 1.021 13 T CA -0.805 61.312 62.100 0.028 0.000 1.000 13 T CB 2.121 71.000 68.868 0.019 0.000 1.034 13 T HN 0.959 nan 8.240 nan 0.000 0.467 14 S N 0.386 116.132 115.700 0.076 0.000 2.543 14 S HA 0.324 4.794 4.470 0.000 0.000 0.274 14 S C 0.024 174.715 174.600 0.151 0.000 1.149 14 S CA -0.670 57.580 58.200 0.083 0.000 0.866 14 S CB 1.739 64.974 63.200 0.057 0.000 1.111 14 S HN 0.821 nan 8.310 nan 0.000 0.457 15 E N 1.491 121.756 120.200 0.109 0.000 2.442 15 E HA 0.036 4.387 4.350 0.000 0.000 0.195 15 E C 0.860 177.568 176.600 0.181 0.000 1.030 15 E CA 0.185 56.657 56.400 0.120 0.000 0.869 15 E CB 0.255 29.986 29.700 0.052 0.000 0.857 15 E HN 0.537 nan 8.360 nan 0.000 0.505 16 E N 0.398 120.682 120.200 0.140 0.000 2.075 16 E HA 0.092 4.442 4.350 0.000 0.000 0.190 16 E C 1.089 177.715 176.600 0.044 0.000 0.969 16 E CA 0.703 57.155 56.400 0.086 0.000 0.815 16 E CB 0.555 30.270 29.700 0.025 0.000 0.776 16 E HN 0.184 nan 8.360 nan 0.000 0.457 17 G N -0.854 107.898 108.800 -0.079 0.000 2.342 17 G HA2 0.257 4.217 3.960 0.000 0.000 0.297 17 G HA3 0.257 4.217 3.960 0.000 0.000 0.297 17 G C 0.145 174.729 174.900 -0.526 0.000 1.313 17 G CA -0.654 44.142 45.100 -0.507 0.000 0.830 17 G HN 0.017 nan 8.290 nan 0.000 0.506 18 L N -0.349 120.515 121.223 -0.599 0.000 2.027 18 L HA 0.016 4.356 4.340 0.000 0.000 0.206 18 L C 2.809 179.584 176.870 -0.159 0.000 1.074 18 L CA 1.556 56.208 54.840 -0.313 0.000 0.745 18 L CB -0.288 41.632 42.059 -0.233 0.000 0.898 18 L HN 0.654 nan 8.230 nan 0.000 0.433 19 E N 0.277 120.391 120.200 -0.143 0.000 2.085 19 E HA -0.211 4.139 4.350 0.000 0.000 0.194 19 E C 2.240 178.784 176.600 -0.093 0.000 0.994 19 E CA 1.416 57.760 56.400 -0.092 0.000 0.801 19 E CB -0.254 29.405 29.700 -0.069 0.000 0.743 19 E HN 0.456 nan 8.360 nan 0.000 0.453 20 A N 0.701 123.465 122.820 -0.092 0.000 1.969 20 A HA -0.061 4.260 4.320 0.000 0.000 0.218 20 A C 2.307 179.856 177.584 -0.058 0.000 1.169 20 A CA 1.645 53.642 52.037 -0.065 0.000 0.635 20 A CB -0.648 18.325 19.000 -0.046 0.000 0.810 20 A HN 0.295 nan 8.150 nan 0.000 0.445 21 A N 0.062 122.849 122.820 -0.055 0.000 1.873 21 A HA -0.032 4.288 4.320 0.000 0.000 0.215 21 A C 2.094 179.635 177.584 -0.071 0.000 1.186 21 A CA 1.413 53.431 52.037 -0.031 0.000 0.616 21 A CB -0.573 18.434 19.000 0.011 0.000 0.823 21 A HN 0.471 nan 8.150 nan 0.000 0.442 22 I N -0.409 120.095 120.570 -0.109 0.000 2.179 22 I HA -0.292 3.878 4.170 0.000 0.000 0.242 22 I C 2.729 178.716 176.117 -0.218 0.000 1.088 22 I CA 1.290 62.472 61.300 -0.198 0.000 1.357 22 I CB -0.349 37.493 38.000 -0.263 0.000 1.051 22 I HN 0.349 nan 8.210 nan 0.000 0.409 23 Q N 0.530 120.233 119.800 -0.162 0.000 2.124 23 Q HA -0.172 4.169 4.340 0.000 0.000 0.202 23 Q C 2.473 178.410 176.000 -0.105 0.000 0.977 23 Q CA 1.739 57.462 55.803 -0.133 0.000 0.850 23 Q CB -0.372 28.312 28.738 -0.091 0.000 0.901 23 Q HN 0.593 nan 8.270 nan 0.000 0.429 24 A N 1.268 124.037 122.820 -0.084 0.000 1.883 24 A HA -0.138 4.182 4.320 0.000 0.000 0.217 24 A C 2.370 179.910 177.584 -0.074 0.000 1.186 24 A CA 2.016 54.015 52.037 -0.064 0.000 0.624 24 A CB -0.757 18.217 19.000 -0.044 0.000 0.822 24 A HN 0.381 nan 8.150 nan 0.000 0.444 25 A N -0.255 122.512 122.820 -0.089 0.000 1.883 25 A HA -0.087 4.233 4.320 0.000 0.000 0.217 25 A C 2.180 179.699 177.584 -0.108 0.000 1.186 25 A CA 1.634 53.615 52.037 -0.093 0.000 0.624 25 A CB -0.673 18.265 19.000 -0.103 0.000 0.822 25 A HN 0.486 nan 8.150 nan 0.000 0.444 26 L N -1.005 120.133 121.223 -0.141 0.000 2.141 26 L HA -0.136 4.204 4.340 0.000 0.000 0.209 26 L C 3.029 179.840 176.870 -0.099 0.000 1.094 26 L CA 0.856 55.615 54.840 -0.134 0.000 0.763 26 L CB -0.550 41.404 42.059 -0.176 0.000 0.908 26 L HN 0.451 nan 8.230 nan 0.000 0.437 27 A N 0.231 122.998 122.820 -0.088 0.000 1.930 27 A HA -0.219 4.101 4.320 0.000 0.000 0.217 27 A C 2.363 179.906 177.584 -0.068 0.000 1.175 27 A CA 1.587 53.582 52.037 -0.069 0.000 0.627 27 A CB -0.375 18.590 19.000 -0.058 0.000 0.815 27 A HN 0.268 nan 8.150 nan 0.000 0.443 28 R N 0.220 120.678 120.500 -0.071 0.000 2.073 28 R HA 0.088 4.428 4.340 0.000 0.000 0.229 28 R C 2.140 178.388 176.300 -0.086 0.000 1.120 28 R CA 1.789 57.847 56.100 -0.069 0.000 0.967 28 R CB -0.963 29.301 30.300 -0.060 0.000 0.862 28 R HN 0.345 nan 8.270 nan 0.000 0.436 29 A N 0.811 123.571 122.820 -0.100 0.000 1.908 29 A HA -0.200 4.120 4.320 0.000 0.000 0.218 29 A C 2.235 179.730 177.584 -0.149 0.000 1.181 29 A CA 1.768 53.725 52.037 -0.135 0.000 0.627 29 A CB -0.639 18.280 19.000 -0.135 0.000 0.818 29 A HN 0.439 nan 8.150 nan 0.000 0.445 30 R N -0.038 120.393 120.500 -0.115 0.000 2.152 30 R HA -0.107 4.233 4.340 0.000 0.000 0.232 30 R C 1.873 178.112 176.300 -0.103 0.000 1.117 30 R CA 1.673 57.710 56.100 -0.106 0.000 0.981 30 R CB -0.234 30.021 30.300 -0.076 0.000 0.870 30 R HN 0.506 nan 8.270 nan 0.000 0.451 31 K N -1.125 119.220 120.400 -0.092 0.000 2.211 31 K HA -0.070 4.251 4.320 0.000 0.000 0.203 31 K C 1.321 177.867 176.600 -0.091 0.000 1.050 31 K CA 1.667 57.906 56.287 -0.080 0.000 0.945 31 K CB 0.171 32.632 32.500 -0.066 0.000 0.732 31 K HN 0.152 nan 8.250 nan 0.000 0.451 32 T N -0.194 114.289 114.554 -0.118 0.000 2.989 32 T HA 0.242 4.592 4.350 0.000 0.000 0.250 32 T C 0.119 174.713 174.700 -0.177 0.000 0.981 32 T CA -0.135 61.889 62.100 -0.126 0.000 0.980 32 T CB 0.535 69.334 68.868 -0.115 0.000 1.133 32 T HN -0.090 nan 8.240 nan 0.000 0.489 33 L N 2.060 123.133 121.223 -0.251 0.000 2.331 33 L HA 0.616 4.956 4.340 0.000 0.000 0.275 33 L C -0.030 176.658 176.870 -0.305 0.000 1.022 33 L CA -0.925 53.682 54.840 -0.387 0.000 0.812 33 L CB 1.721 43.363 42.059 -0.696 0.000 1.257 33 L HN -0.076 nan 8.230 nan 0.000 0.435 34 R N 0.736 121.067 120.500 -0.281 0.000 2.787 34 R HA 0.445 4.785 4.340 0.000 0.000 0.271 34 R C -0.591 175.580 176.300 -0.215 0.000 0.993 34 R CA -0.939 54.959 56.100 -0.336 0.000 0.993 34 R CB 1.112 31.130 30.300 -0.469 0.000 1.155 34 R HN 0.655 nan 8.270 nan 0.000 0.486 35 H N -0.013 119.103 119.070 0.076 0.000 2.826 35 H HA -0.160 4.396 4.556 0.000 0.000 0.306 35 H C -0.574 174.887 175.328 0.221 0.000 1.235 35 H CA 0.292 56.429 56.048 0.149 0.000 1.150 35 H CB -1.872 27.989 29.762 0.165 0.000 1.409 35 H HN 0.415 nan 8.280 nan 0.000 0.420 36 L N 1.196 122.527 121.223 0.181 0.000 2.462 36 L HA 0.009 4.349 4.340 0.000 0.000 0.272 36 L C 1.329 178.338 176.870 0.230 0.000 1.166 36 L CA 0.539 55.490 54.840 0.185 0.000 0.880 36 L CB 0.462 42.554 42.059 0.055 0.000 1.142 36 L HN 0.153 nan 8.230 nan 0.000 0.473 37 D N 1.623 122.193 120.400 0.283 0.000 2.929 37 D HA 0.100 4.740 4.640 0.000 0.000 0.291 37 D C -0.245 176.304 176.300 0.415 0.000 1.086 37 D CA 0.518 54.742 54.000 0.374 0.000 0.971 37 D CB 0.504 41.637 40.800 0.555 0.000 1.275 37 D HN 0.533 nan 8.370 nan 0.000 0.469 38 W N 1.054 122.431 121.300 0.129 0.000 3.062 38 W HA 0.598 5.258 4.660 0.000 0.000 0.336 38 W C -1.694 174.930 176.519 0.174 0.000 1.224 38 W CA -1.339 56.049 57.345 0.072 0.000 1.159 38 W CB 0.485 29.910 29.460 -0.058 0.000 1.454 38 W HN -0.146 nan 8.180 nan 0.000 0.569 39 F N -0.090 119.904 119.950 0.073 0.000 2.613 39 F HA 0.818 5.345 4.527 0.000 0.000 0.314 39 F C -1.098 174.780 175.800 0.129 0.000 1.075 39 F CA -1.576 56.398 58.000 -0.044 0.000 0.945 39 F CB 2.110 41.096 39.000 -0.024 0.000 1.310 39 F HN 0.486 nan 8.300 nan 0.000 0.467 40 E N 1.722 122.071 120.200 0.249 0.000 2.260 40 E HA 0.429 4.779 4.350 0.000 0.000 0.266 40 E C -1.570 175.158 176.600 0.214 0.000 0.887 40 E CA -1.078 55.430 56.400 0.180 0.000 0.777 40 E CB 2.857 32.662 29.700 0.175 0.000 1.205 40 E HN 0.524 nan 8.360 nan 0.000 0.414 41 V N 4.526 124.565 119.914 0.209 0.000 2.470 41 V HA 0.023 4.143 4.120 0.000 0.000 0.276 41 V C 1.075 177.232 176.094 0.106 0.000 1.040 41 V CA 0.039 62.440 62.300 0.168 0.000 1.008 41 V CB 0.818 32.741 31.823 0.166 0.000 0.990 41 V HN 0.632 nan 8.190 nan 0.000 0.477 42 K N 3.531 123.983 120.400 0.086 0.000 2.168 42 K HA 0.157 4.477 4.320 0.000 0.000 0.201 42 K C 0.602 177.234 176.600 0.054 0.000 1.049 42 K CA 0.773 57.099 56.287 0.065 0.000 0.974 42 K CB 0.469 33.003 32.500 0.056 0.000 0.792 42 K HN 0.953 nan 8.250 nan 0.000 0.463 43 E N -0.388 119.845 120.200 0.054 0.000 2.423 43 E HA 0.422 4.773 4.350 0.000 0.000 0.280 43 E C -1.115 175.517 176.600 0.053 0.000 1.030 43 E CA -0.671 55.758 56.400 0.049 0.000 0.812 43 E CB 1.410 31.133 29.700 0.039 0.000 1.313 43 E HN -0.131 nan 8.360 nan 0.000 0.456 44 I N 1.396 122.000 120.570 0.055 0.000 2.418 44 I HA 0.496 4.666 4.170 0.000 0.000 0.287 44 I C -0.073 176.081 176.117 0.063 0.000 1.008 44 I CA -0.535 60.806 61.300 0.068 0.000 1.104 44 I CB 1.448 39.495 38.000 0.080 0.000 1.264 44 I HN 0.423 nan 8.210 nan 0.000 0.438 45 R N 3.422 123.958 120.500 0.060 0.000 3.076 45 R HA 0.948 5.289 4.340 0.000 0.000 0.239 45 R C -0.391 175.926 176.300 0.029 0.000 1.392 45 R CA -1.191 54.931 56.100 0.037 0.000 1.044 45 R CB 2.061 32.375 30.300 0.023 0.000 1.389 45 R HN 0.748 nan 8.270 nan 0.000 0.498 46 G N -0.381 108.413 108.800 -0.010 0.000 2.322 46 G HA2 0.297 4.257 3.960 0.000 0.000 0.295 46 G HA3 0.297 4.257 3.960 0.000 0.000 0.295 46 G C -1.326 173.531 174.900 -0.070 0.000 1.369 46 G CA -0.576 44.490 45.100 -0.056 0.000 0.821 46 G HN 0.610 nan 8.290 nan 0.000 0.536 47 T N -1.798 112.697 114.554 -0.098 0.000 2.950 47 T HA 0.799 5.149 4.350 0.000 0.000 0.288 47 T C -0.219 174.419 174.700 -0.104 0.000 1.035 47 T CA -0.732 61.320 62.100 -0.080 0.000 1.028 47 T CB 1.796 70.627 68.868 -0.061 0.000 1.109 47 T HN 0.614 nan 8.240 nan 0.000 0.514 48 I N 0.981 121.506 120.570 -0.075 0.000 2.433 48 I HA 0.653 4.824 4.170 0.000 0.000 0.292 48 I C 0.719 176.803 176.117 -0.055 0.000 1.001 48 I CA -0.816 60.440 61.300 -0.072 0.000 1.119 48 I CB 1.920 39.888 38.000 -0.054 0.000 1.289 48 I HN 0.978 nan 8.210 nan 0.000 0.438 49 G N 3.282 112.049 108.800 -0.055 0.000 3.209 49 G HA2 0.275 4.235 3.960 0.000 0.000 0.236 49 G HA3 0.275 4.235 3.960 0.000 0.000 0.236 49 G C 0.515 175.397 174.900 -0.031 0.000 1.329 49 G CA -0.269 44.807 45.100 -0.039 0.000 1.015 49 G HN 0.703 nan 8.290 nan 0.000 0.571 50 E N -1.059 119.127 120.200 -0.023 0.000 2.204 50 E HA 0.052 4.402 4.350 0.000 0.000 0.194 50 E C 1.562 178.152 176.600 -0.016 0.000 0.989 50 E CA 1.167 57.556 56.400 -0.017 0.000 0.824 50 E CB 0.001 29.693 29.700 -0.013 0.000 0.756 50 E HN 0.351 nan 8.360 nan 0.000 0.477 51 A N 0.753 123.562 122.820 -0.019 0.000 2.507 51 A HA 0.548 4.868 4.320 0.000 0.000 0.270 51 A C 0.987 178.559 177.584 -0.020 0.000 1.318 51 A CA 0.418 52.446 52.037 -0.014 0.000 0.924 51 A CB -0.077 18.918 19.000 -0.009 0.000 1.061 51 A HN 0.518 nan 8.150 nan 0.000 0.516 52 G N -0.980 107.803 108.800 -0.030 0.000 2.662 52 G HA2 -0.141 3.819 3.960 0.000 0.000 0.236 52 G HA3 -0.141 3.819 3.960 0.000 0.000 0.236 52 G C 0.000 174.853 174.900 -0.079 0.000 1.212 52 G CA -0.353 44.723 45.100 -0.041 0.000 0.968 52 G HN 0.832 nan 8.290 nan 0.000 0.576 53 V N 2.325 122.167 119.914 -0.121 0.000 2.617 53 V HA 0.301 4.421 4.120 0.000 0.000 0.304 53 V C 1.663 177.631 176.094 -0.209 0.000 1.040 53 V CA 1.945 64.093 62.300 -0.253 0.000 1.149 53 V CB 1.319 32.832 31.823 -0.516 0.000 0.914 53 V HN 0.919 nan 8.190 nan 0.000 0.487 54 K N 3.149 123.425 120.400 -0.206 0.000 2.225 54 K HA 0.215 4.535 4.320 0.000 0.000 0.204 54 K C 0.626 177.147 176.600 -0.132 0.000 1.047 54 K CA 0.254 56.464 56.287 -0.128 0.000 0.970 54 K CB 0.463 32.910 32.500 -0.088 0.000 0.939 54 K HN 0.778 nan 8.250 nan 0.000 0.472 55 E N 0.020 120.114 120.200 -0.176 0.000 2.274 55 E HA 0.166 4.516 4.350 0.000 0.000 0.269 55 E C -1.682 174.823 176.600 -0.159 0.000 0.891 55 E CA -0.704 55.634 56.400 -0.104 0.000 0.784 55 E CB 0.892 30.566 29.700 -0.043 0.000 1.225 55 E HN 0.057 nan 8.360 nan 0.000 0.412 56 Y N 2.256 122.552 120.300 -0.006 0.000 2.319 56 Y HA 0.208 4.758 4.550 0.000 0.000 0.328 56 Y C 0.289 176.185 175.900 -0.008 0.000 1.133 56 Y CA 0.079 58.175 58.100 -0.005 0.000 1.265 56 Y CB 1.187 39.643 38.460 -0.005 0.000 1.218 56 Y HN 0.387 nan 8.280 nan 0.000 0.508 57 Q N 2.466 122.350 119.800 0.140 0.000 2.337 57 Q HA 0.428 4.768 4.340 0.000 0.000 0.264 57 Q C -1.520 174.521 176.000 0.070 0.000 1.007 57 Q CA -0.633 55.215 55.803 0.075 0.000 0.727 57 Q CB 2.075 30.836 28.738 0.037 0.000 1.256 57 Q HN 0.417 nan 8.270 nan 0.000 0.467 58 V N 3.357 123.302 119.914 0.052 0.000 2.333 58 V HA 0.230 4.350 4.120 0.000 0.000 0.274 58 V C 0.156 176.266 176.094 0.026 0.000 1.028 58 V CA -0.657 61.667 62.300 0.040 0.000 0.851 58 V CB 1.226 33.062 31.823 0.021 0.000 1.000 58 V HN 0.495 nan 8.190 nan 0.000 0.456 59 V N 6.801 126.736 119.914 0.036 0.000 2.555 59 V HA 0.375 4.495 4.120 0.000 0.000 0.286 59 V C -0.086 176.035 176.094 0.045 0.000 1.044 59 V CA -0.159 62.161 62.300 0.032 0.000 1.026 59 V CB 1.239 33.082 31.823 0.033 0.000 0.981 59 V HN 0.600 nan 8.190 nan 0.000 0.480 60 L N 4.704 125.950 121.223 0.039 0.000 2.464 60 L HA 0.554 4.895 4.340 0.000 0.000 0.266 60 L C -0.498 176.403 176.870 0.051 0.000 0.965 60 L CA -0.165 54.709 54.840 0.057 0.000 0.833 60 L CB 2.298 44.362 42.059 0.009 0.000 1.296 60 L HN 0.690 nan 8.230 nan 0.000 0.405 61 E N 2.506 122.750 120.200 0.073 0.000 2.156 61 E HA 0.602 4.952 4.350 0.000 0.000 0.279 61 E C -1.365 175.223 176.600 -0.020 0.000 0.965 61 E CA -0.565 55.852 56.400 0.029 0.000 0.789 61 E CB 2.034 31.757 29.700 0.038 0.000 1.098 61 E HN 0.361 nan 8.360 nan 0.000 0.397 62 V N 2.927 122.798 119.914 -0.071 0.000 2.384 62 V HA 0.517 4.637 4.120 0.000 0.000 0.287 62 V C 0.296 176.224 176.094 -0.276 0.000 1.020 62 V CA -0.630 61.593 62.300 -0.129 0.000 0.850 62 V CB 1.749 33.559 31.823 -0.022 0.000 0.987 62 V HN 0.753 nan 8.190 nan 0.000 0.436 63 G N 4.692 113.025 108.800 -0.778 0.000 2.343 63 G HA2 0.732 4.693 3.960 0.000 0.000 0.319 63 G HA3 0.732 4.693 3.960 0.000 0.000 0.319 63 G C -1.045 173.635 174.900 -0.365 0.000 1.126 63 G CA -0.372 44.052 45.100 -1.126 0.000 0.889 63 G HN 0.696 nan 8.290 nan 0.000 0.457 64 F N 0.293 120.167 119.950 -0.127 0.000 2.588 64 F HA 0.699 5.227 4.527 0.000 0.000 0.310 64 F C -0.222 175.733 175.800 0.259 0.000 1.082 64 F CA -1.716 56.358 58.000 0.124 0.000 0.929 64 F CB 1.737 40.772 39.000 0.057 0.000 1.254 64 F HN 0.465 nan 8.300 nan 0.000 0.455 65 R N 3.221 123.942 120.500 0.367 0.000 2.389 65 R HA 0.456 4.796 4.340 0.000 0.000 0.295 65 R C -0.924 175.385 176.300 0.014 0.000 1.075 65 R CA -0.460 55.604 56.100 -0.060 0.000 1.005 65 R CB 0.568 30.769 30.300 -0.165 0.000 0.987 65 R HN 0.882 nan 8.270 nan 0.000 0.452 66 L N 4.086 125.217 121.223 -0.153 0.000 2.380 66 L HA 0.162 4.503 4.340 0.000 0.000 0.273 66 L C 0.715 177.557 176.870 -0.047 0.000 1.138 66 L CA 0.080 54.901 54.840 -0.032 0.000 0.832 66 L CB 1.063 43.072 42.059 -0.084 0.000 1.124 66 L HN 0.643 nan 8.230 nan 0.000 0.454 67 E N 2.231 122.453 120.200 0.037 0.000 2.385 67 E HA 0.398 4.748 4.350 0.000 0.000 0.254 67 E C -0.603 175.990 176.600 -0.012 0.000 1.228 67 E CA -0.553 55.848 56.400 0.002 0.000 0.956 67 E CB 0.955 30.703 29.700 0.081 0.000 1.116 67 E HN 0.504 nan 8.360 nan 0.000 0.507 68 E N -0.687 119.503 120.200 -0.017 0.000 5.459 68 E HA 0.147 4.497 4.350 0.000 0.000 0.351 68 E C -1.532 175.058 176.600 -0.018 0.000 1.059 68 E CA 0.408 56.804 56.400 -0.007 0.000 0.905 68 E CB -0.840 28.858 29.700 -0.003 0.000 1.024 68 E HN 0.736 nan 8.360 nan 0.000 0.639 69 T N 0.000 114.547 114.554 -0.011 0.000 0.000 69 T HA 0.000 4.350 4.350 0.000 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000