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_C 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 0.000 174.876 174.900 -0.039 0.000 0.946 2 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 3 K N 0.482 120.855 120.400 -0.044 0.000 2.185 3 K HA 0.635 4.955 4.320 0.000 0.000 0.271 3 K C -1.016 175.502 176.600 -0.137 0.000 1.013 3 K CA -0.236 55.967 56.287 -0.140 0.000 0.943 3 K CB 2.491 34.880 32.500 -0.185 0.000 0.998 3 K HN 0.127 nan 8.250 nan 0.000 0.468 4 V N 3.031 122.794 119.914 -0.251 0.000 2.638 4 V HA 0.297 4.417 4.120 0.000 0.000 0.306 4 V C -1.248 174.658 176.094 -0.313 0.000 1.052 4 V CA -0.986 61.222 62.300 -0.152 0.000 0.885 4 V CB 0.865 32.642 31.823 -0.078 0.000 0.999 4 V HN 0.579 nan 8.190 nan 0.000 0.424 5 Y N 2.295 122.584 120.300 -0.017 0.000 2.457 5 Y HA 0.640 5.190 4.550 0.000 0.000 0.333 5 Y C 0.244 176.023 175.900 -0.202 0.000 1.119 5 Y CA -0.804 57.253 58.100 -0.071 0.000 1.143 5 Y CB 1.567 40.110 38.460 0.138 0.000 1.230 5 Y HN 0.478 nan 8.280 nan 0.000 0.469 6 K N 1.875 122.045 120.400 -0.383 0.000 2.259 6 K HA 0.488 4.808 4.320 0.000 0.000 0.252 6 K C -1.379 174.930 176.600 -0.486 0.000 0.936 6 K CA -0.823 55.184 56.287 -0.468 0.000 0.810 6 K CB 1.045 33.174 32.500 -0.619 0.000 1.143 6 K HN 0.635 nan 8.250 nan 0.000 0.427 7 K N 2.101 122.384 120.400 -0.195 0.000 2.182 7 K HA 0.437 4.757 4.320 0.000 0.000 0.262 7 K C -1.271 175.327 176.600 -0.004 0.000 0.957 7 K CA -0.850 55.367 56.287 -0.118 0.000 0.842 7 K CB 2.178 34.649 32.500 -0.049 0.000 1.099 7 K HN 0.199 nan 8.250 nan 0.000 0.438 8 V N 2.286 122.236 119.914 0.059 0.000 2.656 8 V HA 0.199 4.319 4.120 0.000 0.000 0.307 8 V C -0.751 175.369 176.094 0.043 0.000 1.051 8 V CA -0.759 61.595 62.300 0.091 0.000 0.893 8 V CB 1.859 33.789 31.823 0.178 0.000 0.999 8 V HN 0.750 nan 8.190 nan 0.000 0.426 9 E N 4.783 125.004 120.200 0.035 0.000 2.081 9 E HA 0.579 4.929 4.350 0.000 0.000 0.281 9 E C -1.383 175.227 176.600 0.016 0.000 0.986 9 E CA -0.333 56.082 56.400 0.025 0.000 0.796 9 E CB 0.849 30.565 29.700 0.026 0.000 1.085 9 E HN 0.532 nan 8.360 nan 0.000 0.398 10 L N 3.236 124.463 121.223 0.007 0.000 2.319 10 L HA 0.585 4.926 4.340 0.000 0.000 0.267 10 L C -0.761 176.107 176.870 -0.004 0.000 1.011 10 L CA -1.335 53.502 54.840 -0.005 0.000 0.818 10 L CB 2.097 44.142 42.059 -0.023 0.000 1.316 10 L HN 0.285 nan 8.230 nan 0.000 0.432 11 V N 0.838 120.748 119.914 -0.007 0.000 2.349 11 V HA 0.451 4.571 4.120 0.000 0.000 0.284 11 V C 0.431 176.519 176.094 -0.011 0.000 1.014 11 V CA -0.575 61.724 62.300 -0.003 0.000 0.826 11 V CB 1.228 33.054 31.823 0.005 0.000 1.009 11 V HN 0.862 nan 8.190 nan 0.000 0.431 12 G N 2.946 111.734 108.800 -0.019 0.000 2.353 12 G HA2 0.575 4.535 3.960 0.000 0.000 0.284 12 G HA3 0.575 4.535 3.960 0.000 0.000 0.284 12 G C 0.088 174.987 174.900 -0.001 0.000 1.172 12 G CA -0.007 45.077 45.100 -0.026 0.000 0.854 12 G HN 0.741 nan 8.290 nan 0.000 0.485 13 T N -1.397 113.160 114.554 0.004 0.000 2.908 13 T HA 0.766 5.116 4.350 0.000 0.000 0.290 13 T C -0.387 174.333 174.700 0.035 0.000 1.034 13 T CA -0.813 61.304 62.100 0.028 0.000 1.010 13 T CB 2.138 71.018 68.868 0.020 0.000 1.068 13 T HN 0.936 nan 8.240 nan 0.000 0.481 14 S N 0.208 115.954 115.700 0.076 0.000 2.543 14 S HA 0.323 4.793 4.470 0.000 0.000 0.274 14 S C 0.000 174.690 174.600 0.150 0.000 1.149 14 S CA -0.669 57.580 58.200 0.082 0.000 0.866 14 S CB 1.742 64.975 63.200 0.055 0.000 1.111 14 S HN 0.823 nan 8.310 nan 0.000 0.457 15 E N 1.352 121.618 120.200 0.109 0.000 2.442 15 E HA 0.058 4.408 4.350 0.000 0.000 0.195 15 E C 0.823 177.536 176.600 0.187 0.000 1.030 15 E CA 0.160 56.634 56.400 0.123 0.000 0.869 15 E CB 0.255 29.988 29.700 0.054 0.000 0.857 15 E HN 0.517 nan 8.360 nan 0.000 0.505 16 E N 0.284 120.569 120.200 0.141 0.000 2.166 16 E HA 0.108 4.458 4.350 0.000 0.000 0.192 16 E C 0.974 177.592 176.600 0.030 0.000 0.967 16 E CA 0.587 57.038 56.400 0.085 0.000 0.840 16 E CB 0.897 30.613 29.700 0.027 0.000 0.795 16 E HN 0.187 nan 8.360 nan 0.000 0.470 17 G N -0.834 107.914 108.800 -0.087 0.000 2.342 17 G HA2 0.208 4.168 3.960 0.000 0.000 0.297 17 G HA3 0.208 4.168 3.960 0.000 0.000 0.297 17 G C 0.169 174.757 174.900 -0.520 0.000 1.313 17 G CA -0.649 44.148 45.100 -0.505 0.000 0.830 17 G HN 0.010 nan 8.290 nan 0.000 0.506 18 L N -0.310 120.556 121.223 -0.595 0.000 2.005 18 L HA -0.000 4.340 4.340 0.000 0.000 0.207 18 L C 2.830 179.605 176.870 -0.158 0.000 1.072 18 L CA 1.678 56.334 54.840 -0.308 0.000 0.744 18 L CB -0.327 41.595 42.059 -0.227 0.000 0.895 18 L HN 0.672 nan 8.230 nan 0.000 0.433 19 E N 0.259 120.375 120.200 -0.141 0.000 2.085 19 E HA -0.226 4.124 4.350 0.000 0.000 0.194 19 E C 2.219 178.764 176.600 -0.092 0.000 0.994 19 E CA 1.469 57.814 56.400 -0.092 0.000 0.801 19 E CB -0.263 29.396 29.700 -0.068 0.000 0.743 19 E HN 0.468 nan 8.360 nan 0.000 0.453 20 A N 0.646 123.411 122.820 -0.092 0.000 1.969 20 A HA -0.032 4.288 4.320 0.000 0.000 0.218 20 A C 2.302 179.851 177.584 -0.057 0.000 1.169 20 A CA 1.576 53.574 52.037 -0.065 0.000 0.635 20 A CB -0.621 18.351 19.000 -0.047 0.000 0.810 20 A HN 0.294 nan 8.150 nan 0.000 0.445 21 A N 0.133 122.920 122.820 -0.055 0.000 1.873 21 A HA -0.048 4.272 4.320 0.000 0.000 0.215 21 A C 2.097 179.639 177.584 -0.071 0.000 1.186 21 A CA 1.449 53.468 52.037 -0.031 0.000 0.616 21 A CB -0.584 18.423 19.000 0.011 0.000 0.823 21 A HN 0.469 nan 8.150 nan 0.000 0.442 22 I N -0.416 120.089 120.570 -0.108 0.000 2.179 22 I HA -0.291 3.879 4.170 0.000 0.000 0.242 22 I C 2.721 178.708 176.117 -0.217 0.000 1.088 22 I CA 1.296 62.478 61.300 -0.195 0.000 1.357 22 I CB -0.355 37.490 38.000 -0.258 0.000 1.051 22 I HN 0.352 nan 8.210 nan 0.000 0.409 23 Q N 0.509 120.212 119.800 -0.162 0.000 2.170 23 Q HA -0.175 4.165 4.340 0.000 0.000 0.203 23 Q C 2.453 178.390 176.000 -0.104 0.000 0.976 23 Q CA 1.735 57.459 55.803 -0.133 0.000 0.858 23 Q CB -0.358 28.326 28.738 -0.090 0.000 0.907 23 Q HN 0.597 nan 8.270 nan 0.000 0.433 24 A N 1.169 123.939 122.820 -0.084 0.000 1.877 24 A HA -0.103 4.217 4.320 0.000 0.000 0.216 24 A C 2.361 179.901 177.584 -0.073 0.000 1.186 24 A CA 1.885 53.884 52.037 -0.063 0.000 0.620 24 A CB -0.691 18.284 19.000 -0.042 0.000 0.822 24 A HN 0.374 nan 8.150 nan 0.000 0.443 25 A N -0.218 122.549 122.820 -0.088 0.000 1.877 25 A HA -0.061 4.259 4.320 0.000 0.000 0.216 25 A C 2.168 179.688 177.584 -0.107 0.000 1.186 25 A CA 1.573 53.555 52.037 -0.091 0.000 0.620 25 A CB -0.637 18.304 19.000 -0.098 0.000 0.822 25 A HN 0.479 nan 8.150 nan 0.000 0.443 26 L N -0.977 120.163 121.223 -0.140 0.000 2.141 26 L HA -0.133 4.207 4.340 0.000 0.000 0.209 26 L C 3.030 179.842 176.870 -0.097 0.000 1.094 26 L CA 0.871 55.631 54.840 -0.132 0.000 0.763 26 L CB -0.572 41.382 42.059 -0.175 0.000 0.908 26 L HN 0.444 nan 8.230 nan 0.000 0.437 27 A N 0.274 123.043 122.820 -0.086 0.000 1.969 27 A HA -0.223 4.097 4.320 0.000 0.000 0.218 27 A C 2.369 179.912 177.584 -0.067 0.000 1.169 27 A CA 1.643 53.639 52.037 -0.068 0.000 0.635 27 A CB -0.382 18.583 19.000 -0.057 0.000 0.810 27 A HN 0.274 nan 8.150 nan 0.000 0.445 28 R N 0.139 120.597 120.500 -0.070 0.000 2.073 28 R HA 0.117 4.457 4.340 0.000 0.000 0.229 28 R C 2.128 178.377 176.300 -0.085 0.000 1.120 28 R CA 1.724 57.783 56.100 -0.068 0.000 0.967 28 R CB -0.923 29.342 30.300 -0.059 0.000 0.862 28 R HN 0.341 nan 8.270 nan 0.000 0.436 29 A N 0.625 123.386 122.820 -0.098 0.000 1.908 29 A HA -0.173 4.147 4.320 0.000 0.000 0.218 29 A C 2.248 179.744 177.584 -0.147 0.000 1.181 29 A CA 1.671 53.629 52.037 -0.131 0.000 0.627 29 A CB -0.599 18.323 19.000 -0.130 0.000 0.818 29 A HN 0.398 nan 8.150 nan 0.000 0.445 30 R N -0.140 120.291 120.500 -0.114 0.000 2.152 30 R HA -0.098 4.242 4.340 0.000 0.000 0.232 30 R C 1.895 178.134 176.300 -0.103 0.000 1.117 30 R CA 1.531 57.568 56.100 -0.106 0.000 0.981 30 R CB -0.183 30.072 30.300 -0.075 0.000 0.870 30 R HN 0.520 nan 8.270 nan 0.000 0.451 31 K N -1.429 118.916 120.400 -0.092 0.000 2.211 31 K HA -0.070 4.250 4.320 0.000 0.000 0.203 31 K C 1.329 177.875 176.600 -0.090 0.000 1.050 31 K CA 1.537 57.777 56.287 -0.079 0.000 0.945 31 K CB 0.199 32.660 32.500 -0.065 0.000 0.732 31 K HN 0.114 nan 8.250 nan 0.000 0.451 32 T N -0.231 114.252 114.554 -0.117 0.000 2.989 32 T HA 0.244 4.594 4.350 0.000 0.000 0.250 32 T C 0.087 174.680 174.700 -0.178 0.000 0.981 32 T CA -0.155 61.869 62.100 -0.126 0.000 0.980 32 T CB 0.544 69.343 68.868 -0.116 0.000 1.133 32 T HN -0.092 nan 8.240 nan 0.000 0.489 33 L N 2.085 123.157 121.223 -0.252 0.000 2.331 33 L HA 0.617 4.957 4.340 0.000 0.000 0.275 33 L C -0.011 176.677 176.870 -0.305 0.000 1.022 33 L CA -0.918 53.689 54.840 -0.389 0.000 0.812 33 L CB 1.679 43.322 42.059 -0.693 0.000 1.257 33 L HN -0.077 nan 8.230 nan 0.000 0.435 34 R N 0.759 121.090 120.500 -0.283 0.000 2.787 34 R HA 0.443 4.783 4.340 0.000 0.000 0.271 34 R C -0.597 175.580 176.300 -0.205 0.000 0.993 34 R CA -0.932 54.969 56.100 -0.332 0.000 0.993 34 R CB 1.122 31.143 30.300 -0.465 0.000 1.155 34 R HN 0.657 nan 8.270 nan 0.000 0.486 35 H N -0.016 119.099 119.070 0.075 0.000 2.839 35 H HA -0.159 4.397 4.556 0.000 0.000 0.298 35 H C -0.558 174.901 175.328 0.219 0.000 1.224 35 H CA 0.283 56.419 56.048 0.147 0.000 1.144 35 H CB -1.866 27.995 29.762 0.165 0.000 1.372 35 H HN 0.425 nan 8.280 nan 0.000 0.408 36 L N 1.204 122.537 121.223 0.184 0.000 2.513 36 L HA -0.001 4.340 4.340 0.000 0.000 0.272 36 L C 1.343 178.348 176.870 0.225 0.000 1.187 36 L CA 0.566 55.517 54.840 0.184 0.000 0.895 36 L CB 0.451 42.544 42.059 0.057 0.000 1.147 36 L HN 0.156 nan 8.230 nan 0.000 0.483 37 D N 1.673 122.235 120.400 0.269 0.000 2.929 37 D HA 0.099 4.740 4.640 0.000 0.000 0.291 37 D C -0.241 176.295 176.300 0.394 0.000 1.086 37 D CA 0.533 54.747 54.000 0.356 0.000 0.971 37 D CB 0.518 41.638 40.800 0.533 0.000 1.275 37 D HN 0.537 nan 8.370 nan 0.000 0.469 38 W N 1.043 122.418 121.300 0.125 0.000 3.062 38 W HA 0.592 5.252 4.660 0.000 0.000 0.336 38 W C -1.731 174.892 176.519 0.173 0.000 1.224 38 W CA -1.343 56.044 57.345 0.069 0.000 1.159 38 W CB 0.467 29.890 29.460 -0.062 0.000 1.454 38 W HN -0.148 nan 8.180 nan 0.000 0.569 39 F N -0.116 119.878 119.950 0.074 0.000 2.613 39 F HA 0.817 5.344 4.527 0.000 0.000 0.314 39 F C -1.098 174.779 175.800 0.129 0.000 1.075 39 F CA -1.578 56.396 58.000 -0.045 0.000 0.945 39 F CB 2.094 41.079 39.000 -0.025 0.000 1.310 39 F HN 0.482 nan 8.300 nan 0.000 0.467 40 E N 1.676 122.025 120.200 0.249 0.000 2.260 40 E HA 0.448 4.798 4.350 0.000 0.000 0.266 40 E C -1.572 175.156 176.600 0.213 0.000 0.887 40 E CA -1.105 55.403 56.400 0.180 0.000 0.777 40 E CB 2.903 32.708 29.700 0.176 0.000 1.205 40 E HN 0.522 nan 8.360 nan 0.000 0.414 41 V N 4.522 124.559 119.914 0.205 0.000 2.455 41 V HA 0.038 4.159 4.120 0.000 0.000 0.273 41 V C 1.031 177.187 176.094 0.105 0.000 1.045 41 V CA -0.035 62.365 62.300 0.167 0.000 0.976 41 V CB 0.860 32.782 31.823 0.165 0.000 0.993 41 V HN 0.632 nan 8.190 nan 0.000 0.475 42 K N 3.502 123.953 120.400 0.086 0.000 2.168 42 K HA 0.167 4.487 4.320 0.000 0.000 0.201 42 K C 0.584 177.217 176.600 0.054 0.000 1.049 42 K CA 0.760 57.086 56.287 0.064 0.000 0.974 42 K CB 0.483 33.017 32.500 0.056 0.000 0.792 42 K HN 0.952 nan 8.250 nan 0.000 0.463 43 E N -0.365 119.867 120.200 0.054 0.000 2.407 43 E HA 0.408 4.758 4.350 0.000 0.000 0.279 43 E C -1.134 175.497 176.600 0.053 0.000 1.012 43 E CA -0.645 55.784 56.400 0.048 0.000 0.800 43 E CB 1.366 31.089 29.700 0.039 0.000 1.276 43 E HN -0.128 nan 8.360 nan 0.000 0.452 44 I N 1.593 122.196 120.570 0.055 0.000 2.382 44 I HA 0.489 4.659 4.170 0.000 0.000 0.286 44 I C -0.028 176.126 176.117 0.062 0.000 1.002 44 I CA -0.520 60.821 61.300 0.068 0.000 1.135 44 I CB 1.336 39.383 38.000 0.080 0.000 1.288 44 I HN 0.414 nan 8.210 nan 0.000 0.448 45 R N 3.502 124.037 120.500 0.059 0.000 3.076 45 R HA 0.949 5.289 4.340 0.000 0.000 0.239 45 R C -0.366 175.951 176.300 0.028 0.000 1.392 45 R CA -1.191 54.931 56.100 0.036 0.000 1.044 45 R CB 2.045 32.358 30.300 0.023 0.000 1.389 45 R HN 0.741 nan 8.270 nan 0.000 0.498 46 G N -0.387 108.406 108.800 -0.012 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 -1.313 173.543 174.900 -0.072 0.000 1.369 46 G CA -0.612 44.453 45.100 -0.058 0.000 0.821 46 G HN 0.602 nan 8.290 nan 0.000 0.536 47 T N -1.763 112.732 114.554 -0.098 0.000 2.952 47 T HA 0.798 5.148 4.350 0.000 0.000 0.286 47 T C -0.182 174.456 174.700 -0.105 0.000 1.024 47 T CA -0.724 61.327 62.100 -0.080 0.000 1.029 47 T CB 1.777 70.608 68.868 -0.061 0.000 1.094 47 T HN 0.602 nan 8.240 nan 0.000 0.515 48 I N 0.945 121.469 120.570 -0.075 0.000 2.433 48 I HA 0.655 4.825 4.170 0.000 0.000 0.292 48 I C 0.718 176.802 176.117 -0.055 0.000 1.001 48 I CA -0.826 60.431 61.300 -0.072 0.000 1.119 48 I CB 1.943 39.911 38.000 -0.054 0.000 1.289 48 I HN 0.976 nan 8.210 nan 0.000 0.438 49 G N 2.974 111.742 108.800 -0.054 0.000 3.251 49 G HA2 0.304 4.264 3.960 0.000 0.000 0.248 49 G HA3 0.304 4.264 3.960 0.000 0.000 0.248 49 G C 0.226 175.108 174.900 -0.031 0.000 1.320 49 G CA -0.095 44.982 45.100 -0.039 0.000 0.982 49 G HN 0.452 nan 8.290 nan 0.000 0.575 50 E N -0.200 119.987 120.200 -0.023 0.000 2.204 50 E HA -0.012 4.338 4.350 0.000 0.000 0.194 50 E C 2.118 178.708 176.600 -0.016 0.000 0.989 50 E CA 1.068 57.458 56.400 -0.017 0.000 0.824 50 E CB -0.101 29.591 29.700 -0.013 0.000 0.756 50 E HN 0.414 nan 8.360 nan 0.000 0.477 51 A N -0.439 122.370 122.820 -0.018 0.000 2.507 51 A HA 0.555 4.875 4.320 0.000 0.000 0.270 51 A C 1.057 178.629 177.584 -0.019 0.000 1.318 51 A CA 0.730 52.758 52.037 -0.014 0.000 0.924 51 A CB -0.217 18.778 19.000 -0.009 0.000 1.061 51 A HN 0.218 nan 8.150 nan 0.000 0.516 52 G N -1.005 107.777 108.800 -0.029 0.000 2.578 52 G HA2 -0.133 3.827 3.960 0.000 0.000 0.232 52 G HA3 -0.133 3.827 3.960 0.000 0.000 0.232 52 G C -0.030 174.823 174.900 -0.078 0.000 1.176 52 G CA -0.355 44.721 45.100 -0.040 0.000 0.968 52 G HN 0.815 nan 8.290 nan 0.000 0.583 53 V N 2.338 122.181 119.914 -0.119 0.000 2.599 53 V HA 0.310 4.430 4.120 0.000 0.000 0.300 53 V C 1.652 177.619 176.094 -0.210 0.000 1.034 53 V CA 1.926 64.075 62.300 -0.253 0.000 1.115 53 V CB 1.325 32.840 31.823 -0.514 0.000 0.934 53 V HN 0.909 nan 8.190 nan 0.000 0.485 54 K N 3.212 123.489 120.400 -0.205 0.000 2.286 54 K HA 0.218 4.538 4.320 0.000 0.000 0.203 54 K C 0.617 177.142 176.600 -0.126 0.000 1.078 54 K CA 0.258 56.471 56.287 -0.125 0.000 0.957 54 K CB 0.488 32.937 32.500 -0.086 0.000 1.018 54 K HN 0.776 nan 8.250 nan 0.000 0.484 55 E N 0.015 120.111 120.200 -0.173 0.000 2.274 55 E HA 0.161 4.511 4.350 0.000 0.000 0.269 55 E C -1.688 174.820 176.600 -0.155 0.000 0.891 55 E CA -0.697 55.643 56.400 -0.101 0.000 0.784 55 E CB 0.870 30.544 29.700 -0.043 0.000 1.225 55 E HN 0.050 nan 8.360 nan 0.000 0.412 56 Y N 2.268 122.564 120.300 -0.006 0.000 2.359 56 Y HA 0.205 4.755 4.550 0.000 0.000 0.330 56 Y C 0.305 176.200 175.900 -0.008 0.000 1.143 56 Y CA 0.091 58.188 58.100 -0.005 0.000 1.318 56 Y CB 1.167 39.624 38.460 -0.005 0.000 1.234 56 Y HN 0.388 nan 8.280 nan 0.000 0.522 57 Q N 2.515 122.398 119.800 0.138 0.000 2.397 57 Q HA 0.412 4.752 4.340 0.000 0.000 0.260 57 Q C -1.509 174.532 176.000 0.068 0.000 1.002 57 Q CA -0.602 55.246 55.803 0.074 0.000 0.716 57 Q CB 1.974 30.734 28.738 0.037 0.000 1.258 57 Q HN 0.421 nan 8.270 nan 0.000 0.477 58 V N 3.303 123.249 119.914 0.052 0.000 2.334 58 V HA 0.218 4.338 4.120 0.000 0.000 0.267 58 V C 0.189 176.299 176.094 0.027 0.000 1.040 58 V CA -0.637 61.687 62.300 0.041 0.000 0.866 58 V CB 1.185 33.022 31.823 0.022 0.000 1.019 58 V HN 0.483 nan 8.190 nan 0.000 0.468 59 V N 6.848 126.784 119.914 0.036 0.000 2.555 59 V HA 0.368 4.488 4.120 0.000 0.000 0.286 59 V C -0.082 176.040 176.094 0.046 0.000 1.044 59 V CA -0.135 62.185 62.300 0.033 0.000 1.026 59 V CB 1.212 33.056 31.823 0.034 0.000 0.981 59 V HN 0.601 nan 8.190 nan 0.000 0.480 60 L N 4.772 126.019 121.223 0.040 0.000 2.464 60 L HA 0.546 4.886 4.340 0.000 0.000 0.266 60 L C -0.513 176.387 176.870 0.050 0.000 0.965 60 L CA -0.164 54.710 54.840 0.057 0.000 0.833 60 L CB 2.308 44.374 42.059 0.011 0.000 1.296 60 L HN 0.687 nan 8.230 nan 0.000 0.405 61 E N 2.578 122.821 120.200 0.072 0.000 2.156 61 E HA 0.594 4.944 4.350 0.000 0.000 0.279 61 E C -1.338 175.249 176.600 -0.021 0.000 0.965 61 E CA -0.540 55.877 56.400 0.028 0.000 0.789 61 E CB 2.000 31.723 29.700 0.038 0.000 1.098 61 E HN 0.360 nan 8.360 nan 0.000 0.397 62 V N 2.980 122.853 119.914 -0.068 0.000 2.384 62 V HA 0.526 4.647 4.120 0.000 0.000 0.287 62 V C 0.305 176.237 176.094 -0.271 0.000 1.020 62 V CA -0.607 61.617 62.300 -0.127 0.000 0.850 62 V CB 1.754 33.565 31.823 -0.020 0.000 0.987 62 V HN 0.752 nan 8.190 nan 0.000 0.436 63 G N 4.699 113.041 108.800 -0.762 0.000 2.372 63 G HA2 0.737 4.697 3.960 0.000 0.000 0.323 63 G HA3 0.737 4.697 3.960 0.000 0.000 0.323 63 G C -1.070 173.591 174.900 -0.399 0.000 1.152 63 G CA -0.382 44.040 45.100 -1.129 0.000 0.906 63 G HN 0.695 nan 8.290 nan 0.000 0.460 64 F N 0.240 120.108 119.950 -0.137 0.000 2.588 64 F HA 0.703 5.230 4.527 0.000 0.000 0.310 64 F C -0.247 175.715 175.800 0.270 0.000 1.082 64 F CA -1.718 56.355 58.000 0.122 0.000 0.929 64 F CB 1.740 40.774 39.000 0.056 0.000 1.254 64 F HN 0.460 nan 8.300 nan 0.000 0.455 65 R N 3.207 123.936 120.500 0.382 0.000 2.347 65 R HA 0.456 4.796 4.340 0.000 0.000 0.304 65 R C -0.900 175.415 176.300 0.026 0.000 1.072 65 R CA -0.454 55.624 56.100 -0.037 0.000 0.980 65 R CB 0.536 30.757 30.300 -0.132 0.000 0.986 65 R HN 0.869 nan 8.270 nan 0.000 0.448 66 L N 4.080 125.219 121.223 -0.140 0.000 2.380 66 L HA 0.152 4.492 4.340 0.000 0.000 0.273 66 L C 0.642 177.487 176.870 -0.041 0.000 1.138 66 L CA 0.078 54.905 54.840 -0.022 0.000 0.832 66 L CB 1.010 43.024 42.059 -0.075 0.000 1.124 66 L HN 0.605 nan 8.230 nan 0.000 0.454 67 E N 2.185 122.410 120.200 0.042 0.000 2.371 67 E HA 0.246 4.596 4.350 0.000 0.000 0.257 67 E C -0.118 176.473 176.600 -0.014 0.000 1.134 67 E CA -0.418 55.986 56.400 0.007 0.000 0.919 67 E CB 0.829 30.580 29.700 0.086 0.000 1.025 67 E HN 0.462 nan 8.360 nan 0.000 0.438 68 E N -1.316 118.868 120.200 -0.026 0.000 4.179 68 E HA -0.213 4.137 4.350 0.000 0.000 0.198 68 E C -0.641 175.939 176.600 -0.034 0.000 1.422 68 E CA 1.535 57.922 56.400 -0.020 0.000 2.251 68 E CB -1.016 28.683 29.700 -0.002 0.000 2.090 68 E HN 0.855 nan 8.360 nan 0.000 0.508 69 T N 0.000 114.539 114.554 -0.024 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