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 2qb9_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 V N 5.354 125.249 119.914 -0.032 0.000 2.450 2 V HA 0.738 4.858 4.120 0.000 0.000 0.281 2 V C 0.069 176.103 176.094 -0.099 0.000 1.019 2 V CA 1.555 63.794 62.300 -0.102 0.000 1.062 2 V CB 0.195 31.942 31.823 -0.127 0.000 0.979 2 V HN 1.007 nan 8.190 nan 0.000 0.477 3 T N 5.135 119.616 114.554 -0.122 0.000 2.742 3 T HA 0.700 5.050 4.350 0.000 0.000 0.282 3 T C -0.612 174.016 174.700 -0.119 0.000 1.025 3 T CA -0.877 61.168 62.100 -0.090 0.000 1.020 3 T CB 1.735 70.571 68.868 -0.053 0.000 1.317 3 T HN 0.545 nan 8.240 nan 0.000 0.538 4 I N 2.133 122.656 120.570 -0.079 0.000 2.468 4 I HA 0.530 4.700 4.170 0.000 0.000 0.284 4 I C 0.002 176.086 176.117 -0.055 0.000 1.038 4 I CA -1.058 60.198 61.300 -0.074 0.000 1.083 4 I CB 1.401 39.370 38.000 -0.052 0.000 1.223 4 I HN 0.709 nan 8.210 nan 0.000 0.443 5 R N 4.854 125.327 120.500 -0.046 0.000 2.987 5 R HA 0.760 5.100 4.340 0.000 0.000 0.248 5 R C -1.616 174.676 176.300 -0.012 0.000 1.264 5 R CA -0.955 55.124 56.100 -0.036 0.000 1.026 5 R CB 1.235 31.521 30.300 -0.024 0.000 1.286 5 R HN 0.275 nan 8.270 nan 0.000 0.483 6 L N 0.324 121.557 121.223 0.017 0.000 2.331 6 L HA 0.694 5.034 4.340 0.000 0.000 0.275 6 L C -0.347 176.595 176.870 0.120 0.000 1.022 6 L CA -0.554 54.349 54.840 0.104 0.000 0.812 6 L CB 1.666 43.821 42.059 0.160 0.000 1.257 6 L HN 0.922 nan 8.230 nan 0.000 0.435 7 A N 2.529 125.395 122.820 0.076 0.000 2.335 7 A HA 0.566 4.886 4.320 0.000 0.000 0.304 7 A C -0.230 177.159 177.584 -0.325 0.000 1.118 7 A CA -0.711 51.239 52.037 -0.144 0.000 0.757 7 A CB 0.565 19.410 19.000 -0.258 0.000 1.188 7 A HN 0.664 nan 8.150 nan 0.000 0.460 8 R N 2.603 122.857 120.500 -0.409 0.000 2.413 8 R HA 0.104 4.444 4.340 0.000 0.000 0.333 8 R C -0.788 175.257 176.300 -0.426 0.000 1.074 8 R CA 0.147 55.896 56.100 -0.586 0.000 0.982 8 R CB -0.113 29.859 30.300 -0.547 0.000 0.981 8 R HN 0.784 nan 8.270 nan 0.000 0.452 9 H N 2.706 121.723 119.070 -0.088 0.000 2.505 9 H HA 0.268 4.824 4.556 0.000 0.000 0.260 9 H C 0.184 175.482 175.328 -0.050 0.000 1.232 9 H CA -0.079 55.940 56.048 -0.049 0.000 0.991 9 H CB 1.149 30.890 29.762 -0.034 0.000 1.729 9 H HN 0.758 nan 8.280 nan 0.000 0.561 10 G N -0.501 108.322 108.800 0.038 0.000 2.714 10 G HA2 0.584 4.544 3.960 0.000 0.000 0.292 10 G HA3 0.584 4.544 3.960 0.000 0.000 0.292 10 G C -0.431 174.472 174.900 0.005 0.000 1.308 10 G CA -0.369 44.754 45.100 0.039 0.000 0.964 10 G HN 0.362 nan 8.290 nan 0.000 0.484 11 A N 0.060 122.885 122.820 0.008 0.000 2.366 11 A HA 0.493 4.813 4.320 0.000 0.000 0.250 11 A C 0.855 178.441 177.584 0.004 0.000 1.099 11 A CA -0.172 51.866 52.037 0.002 0.000 0.794 11 A CB 0.207 19.208 19.000 0.002 0.000 1.056 11 A HN 0.680 nan 8.150 nan 0.000 0.499 12 K N 0.354 120.756 120.400 0.003 0.000 2.489 12 K HA 0.013 4.333 4.320 0.000 0.000 0.278 12 K C 0.132 176.740 176.600 0.013 0.000 1.000 12 K CA 0.798 57.089 56.287 0.006 0.000 1.012 12 K CB 0.079 32.583 32.500 0.006 0.000 0.903 12 K HN 0.731 nan 8.250 nan 0.000 0.485 13 K N 1.446 121.857 120.400 0.019 0.000 3.596 13 K HA -0.237 4.083 4.320 0.000 0.000 0.295 13 K C -0.341 176.280 176.600 0.035 0.000 1.230 13 K CA 1.617 57.921 56.287 0.028 0.000 1.029 13 K CB -0.764 31.749 32.500 0.023 0.000 1.303 13 K HN 0.688 nan 8.250 nan 0.000 0.442 14 R N 1.083 121.602 120.500 0.032 0.000 2.494 14 R HA 0.237 4.577 4.340 0.000 0.000 0.284 14 R C -2.483 173.848 176.300 0.052 0.000 1.525 14 R CA -1.502 54.625 56.100 0.045 0.000 1.460 14 R CB 1.460 31.786 30.300 0.042 0.000 1.134 14 R HN 0.077 nan 8.270 nan 0.000 0.592 15 P HA 0.136 nan 4.420 nan 0.000 0.277 15 P C -0.581 176.780 177.300 0.101 0.000 1.276 15 P CA -0.211 62.878 63.100 -0.018 0.000 0.788 15 P CB 0.816 32.471 31.700 -0.074 0.000 1.114 16 F N -0.545 119.314 119.950 -0.151 0.000 3.015 16 F HA 0.263 4.790 4.527 0.000 0.000 0.415 16 F C -1.147 174.682 175.800 0.047 0.000 1.185 16 F CA -0.652 57.351 58.000 0.005 0.000 1.188 16 F CB -0.495 38.506 39.000 0.002 0.000 2.558 16 F HN 0.028 nan 8.300 nan 0.000 0.587 17 Y N 1.862 122.286 120.300 0.207 0.000 2.717 17 Y HA 0.197 4.747 4.550 0.000 0.000 0.330 17 Y C 0.744 176.840 175.900 0.326 0.000 1.217 17 Y CA 0.577 58.825 58.100 0.246 0.000 1.506 17 Y CB 0.376 39.009 38.460 0.288 0.000 1.268 17 Y HN 0.487 nan 8.280 nan 0.000 0.561 18 Q N 2.497 122.532 119.800 0.392 0.000 2.333 18 Q HA 0.526 4.866 4.340 0.000 0.000 0.268 18 Q C -1.378 174.740 176.000 0.197 0.000 1.007 18 Q CA -0.710 55.314 55.803 0.369 0.000 0.810 18 Q CB 1.117 30.077 28.738 0.371 0.000 1.264 18 Q HN 0.586 nan 8.270 nan 0.000 0.452 19 V N 4.143 124.163 119.914 0.177 0.000 2.715 19 V HA 0.424 4.544 4.120 0.000 0.000 0.299 19 V C -0.111 175.985 176.094 0.002 0.000 1.054 19 V CA -0.018 62.322 62.300 0.067 0.000 1.077 19 V CB 1.111 32.965 31.823 0.050 0.000 0.972 19 V HN 0.645 nan 8.190 nan 0.000 0.484 20 V N 5.039 124.923 119.914 -0.048 0.000 3.108 20 V HA 0.410 4.530 4.120 0.000 0.000 0.287 20 V C -0.951 175.090 176.094 -0.089 0.000 1.436 20 V CA -0.561 61.678 62.300 -0.103 0.000 1.001 20 V CB 2.588 34.225 31.823 -0.309 0.000 1.141 20 V HN 0.566 nan 8.190 nan 0.000 0.443 21 V N 5.479 125.325 119.914 -0.113 0.000 2.408 21 V HA 0.864 4.984 4.120 0.000 0.000 0.267 21 V C 0.625 176.608 176.094 -0.185 0.000 1.047 21 V CA 0.697 62.841 62.300 -0.260 0.000 0.937 21 V CB 0.457 31.898 31.823 -0.637 0.000 0.999 21 V HN 1.376 nan 8.190 nan 0.000 0.472 22 A N 3.670 126.406 122.820 -0.139 0.000 2.566 22 A HA 0.581 4.901 4.320 0.000 0.000 0.292 22 A C -0.661 176.874 177.584 -0.083 0.000 1.112 22 A CA -0.699 51.307 52.037 -0.052 0.000 0.707 22 A CB 1.423 20.472 19.000 0.082 0.000 1.302 22 A HN 0.701 nan 8.150 nan 0.000 0.409 23 D N 1.270 121.638 120.400 -0.053 0.000 2.358 23 D HA 0.111 4.751 4.640 0.000 0.000 0.258 23 D C 1.630 177.917 176.300 -0.021 0.000 1.223 23 D CA 0.781 54.755 54.000 -0.042 0.000 0.886 23 D CB 1.098 41.883 40.800 -0.025 0.000 1.120 23 D HN 0.619 nan 8.370 nan 0.000 0.482 24 S N 5.227 120.912 115.700 -0.025 0.000 2.390 24 S HA -0.358 4.112 4.470 0.000 0.000 0.234 24 S C 1.742 176.339 174.600 -0.004 0.000 1.063 24 S CA 1.289 59.480 58.200 -0.015 0.000 1.108 24 S CB -0.220 62.971 63.200 -0.014 0.000 0.975 24 S HN 0.586 nan 8.310 nan 0.000 0.442 25 R N 2.209 122.708 120.500 -0.003 0.000 2.103 25 R HA 0.125 4.465 4.340 0.000 0.000 0.242 25 R C 0.899 177.203 176.300 0.006 0.000 1.142 25 R CA 0.980 57.081 56.100 0.002 0.000 0.960 25 R CB -1.213 29.087 30.300 0.001 0.000 0.858 25 R HN 0.655 nan 8.270 nan 0.000 0.439 26 N N 0.504 119.209 118.700 0.008 0.000 2.293 26 N HA 0.041 4.781 4.740 0.000 0.000 0.253 26 N C -0.328 175.197 175.510 0.026 0.000 1.248 26 N CA -0.048 53.013 53.050 0.018 0.000 0.845 26 N CB 0.438 38.940 38.487 0.026 0.000 1.073 26 N HN 0.333 nan 8.380 nan 0.000 0.464 27 A N 2.531 125.368 122.820 0.029 0.000 2.475 27 A HA -0.016 4.304 4.320 0.000 0.000 0.239 27 A C 1.229 178.838 177.584 0.042 0.000 1.087 27 A CA -0.111 51.944 52.037 0.031 0.000 0.779 27 A CB 0.343 19.362 19.000 0.031 0.000 1.036 27 A HN 0.905 nan 8.150 nan 0.000 0.506 28 R N 1.568 122.086 120.500 0.030 0.000 2.292 28 R HA -0.183 4.157 4.340 0.000 0.000 0.216 28 R C 0.539 176.862 176.300 0.038 0.000 1.071 28 R CA 2.020 58.133 56.100 0.023 0.000 0.838 28 R CB -0.799 29.503 30.300 0.004 0.000 0.800 28 R HN 0.707 nan 8.270 nan 0.000 0.434 29 N N 1.575 120.294 118.700 0.032 0.000 2.509 29 N HA 0.101 4.841 4.740 0.000 0.000 0.239 29 N C 0.094 175.713 175.510 0.182 0.000 1.215 29 N CA 0.763 53.868 53.050 0.090 0.000 0.882 29 N CB 0.542 39.071 38.487 0.070 0.000 1.189 29 N HN 0.528 nan 8.380 nan 0.000 0.490 30 G N 0.050 108.944 108.800 0.156 0.000 2.782 30 G HA2 0.179 4.139 3.960 0.000 0.000 0.201 30 G HA3 0.179 4.139 3.960 0.000 0.000 0.201 30 G C -0.084 174.923 174.900 0.179 0.000 1.374 30 G CA -0.652 44.530 45.100 0.138 0.000 1.039 30 G HN 0.221 nan 8.290 nan 0.000 0.576 31 R N -0.183 120.352 120.500 0.058 0.000 2.504 31 R HA 0.141 4.481 4.340 0.000 0.000 0.291 31 R C -1.040 175.282 176.300 0.036 0.000 0.974 31 R CA 0.302 56.373 56.100 -0.048 0.000 1.077 31 R CB -0.494 29.771 30.300 -0.058 0.000 0.926 31 R HN 0.364 nan 8.270 nan 0.000 0.407 32 F N 3.158 123.109 119.950 0.002 0.000 2.565 32 F HA 0.404 4.931 4.527 0.000 0.000 0.313 32 F C 0.569 176.353 175.800 -0.027 0.000 1.091 32 F CA -1.329 56.659 58.000 -0.020 0.000 0.915 32 F CB 0.807 39.807 39.000 0.001 0.000 1.208 32 F HN 0.268 nan 8.300 nan 0.000 0.453 33 I N 0.842 121.473 120.570 0.102 0.000 2.045 33 I HA -0.160 4.010 4.170 0.000 0.000 0.233 33 I C 0.521 176.755 176.117 0.194 0.000 1.048 33 I CA 1.621 62.947 61.300 0.043 0.000 1.313 33 I CB -0.213 37.698 38.000 -0.148 0.000 1.043 33 I HN 0.830 nan 8.210 nan 0.000 0.393 34 E N 0.821 121.173 120.200 0.253 0.000 2.321 34 E HA 0.355 4.705 4.350 0.000 0.000 0.278 34 E C -0.556 176.189 176.600 0.242 0.000 0.902 34 E CA -0.924 55.673 56.400 0.329 0.000 0.758 34 E CB 1.726 31.623 29.700 0.330 0.000 1.213 34 E HN -0.005 nan 8.360 nan 0.000 0.426 35 R N 2.670 123.294 120.500 0.206 0.000 2.298 35 R HA 0.304 4.644 4.340 0.000 0.000 0.310 35 R C -1.389 174.957 176.300 0.077 0.000 1.068 35 R CA -0.330 55.764 56.100 -0.010 0.000 0.957 35 R CB 1.417 31.649 30.300 -0.113 0.000 1.003 35 R HN 0.487 nan 8.270 nan 0.000 0.454 36 V N 5.618 125.570 119.914 0.063 0.000 2.357 36 V HA 0.531 4.651 4.120 0.000 0.000 0.281 36 V C -0.156 175.999 176.094 0.100 0.000 1.015 36 V CA 0.644 63.005 62.300 0.103 0.000 0.827 36 V CB 0.691 32.587 31.823 0.121 0.000 1.018 36 V HN 1.082 nan 8.190 nan 0.000 0.432 37 G N 6.031 114.913 108.800 0.137 0.000 2.856 37 G HA2 -0.143 3.817 3.960 0.000 0.000 0.674 37 G HA3 -0.143 3.817 3.960 0.000 0.000 0.674 37 G C -0.854 174.186 174.900 0.234 0.000 1.519 37 G CA 0.273 45.470 45.100 0.161 0.000 0.940 37 G HN 2.044 nan 8.290 nan 0.000 0.564 38 F N -0.857 119.167 119.950 0.124 0.000 2.835 38 F HA 0.969 5.495 4.527 -0.000 0.000 0.373 38 F C -0.475 175.439 175.800 0.189 0.000 1.209 38 F CA -1.423 56.681 58.000 0.174 0.000 1.082 38 F CB 1.565 40.721 39.000 0.260 0.000 1.472 38 F HN 1.177 nan 8.300 nan 0.000 0.519 39 F N 1.169 121.076 119.950 -0.072 0.000 2.703 39 F HA 0.434 4.961 4.527 0.000 0.000 0.308 39 F C -2.283 173.370 175.800 -0.245 0.000 1.126 39 F CA -0.805 57.017 58.000 -0.296 0.000 0.959 39 F CB 1.702 40.608 39.000 -0.156 0.000 1.297 39 F HN 0.730 nan 8.300 nan 0.000 0.441 40 N N 5.427 123.202 118.700 -1.541 0.000 2.480 40 N HA 0.420 5.160 4.740 0.000 0.000 0.289 40 N C -2.565 172.139 175.510 -1.344 0.000 1.073 40 N CA -1.935 50.384 53.050 -1.219 0.000 0.885 40 N CB 3.140 41.213 38.487 -0.690 0.000 1.421 40 N HN 0.440 nan 8.380 nan 0.000 0.503 41 P HA 0.060 nan 4.420 nan 0.000 0.230 41 P C 1.044 178.262 177.300 -0.138 0.000 1.168 41 P CA 0.361 63.280 63.100 -0.302 0.000 0.793 41 P CB 1.194 32.941 31.700 0.078 0.000 0.851 42 I N -0.066 120.424 120.570 -0.134 0.000 3.313 42 I HA 0.198 4.368 4.170 0.000 0.000 0.233 42 I C 1.631 177.705 176.117 -0.072 0.000 1.050 42 I CA 0.755 62.020 61.300 -0.058 0.000 1.499 42 I CB -1.618 36.376 38.000 -0.010 0.000 1.373 42 I HN 0.012 nan 8.210 nan 0.000 0.458 43 A N 1.217 123.994 122.820 -0.072 0.000 6.082 43 A HA -0.202 4.118 4.320 0.000 0.000 0.269 43 A C 0.602 178.177 177.584 -0.014 0.000 2.078 43 A CA 1.657 53.667 52.037 -0.045 0.000 0.711 43 A CB -1.738 17.214 19.000 -0.080 0.000 1.114 43 A HN 1.173 nan 8.150 nan 0.000 0.371 44 S N -2.321 113.375 115.700 -0.006 0.000 2.703 44 S HA 0.424 4.894 4.470 0.000 0.000 0.188 44 S C -0.157 174.445 174.600 0.004 0.000 0.797 44 S CA 1.147 59.348 58.200 0.001 0.000 0.888 44 S CB 0.375 63.581 63.200 0.009 0.000 1.605 44 S HN 2.297 nan 8.310 nan 0.000 0.553 45 E N 2.734 122.933 120.200 -0.001 0.000 2.440 45 E HA -0.218 4.132 4.350 0.000 0.000 0.246 45 E C 0.149 176.757 176.600 0.013 0.000 1.165 45 E CA 1.223 57.625 56.400 0.003 0.000 0.726 45 E CB -1.452 28.250 29.700 0.003 0.000 1.271 45 E HN 1.007 nan 8.360 nan 0.000 0.397 46 K N 0.993 121.405 120.400 0.019 0.000 3.387 46 K HA -0.018 4.302 4.320 0.000 0.000 0.300 46 K C 0.509 177.134 176.600 0.041 0.000 0.980 46 K CA 0.552 56.858 56.287 0.031 0.000 1.098 46 K CB 0.162 32.688 32.500 0.043 0.000 1.227 46 K HN 0.017 nan 8.250 nan 0.000 0.367 47 E N -1.789 118.431 120.200 0.032 0.000 4.205 47 E HA -0.266 4.084 4.350 0.000 0.000 0.310 47 E C 0.064 176.692 176.600 0.046 0.000 0.654 47 E CA 2.092 58.514 56.400 0.035 0.000 1.279 47 E CB -0.922 28.800 29.700 0.038 0.000 1.720 47 E HN 0.718 nan 8.360 nan 0.000 0.403 48 E N -1.651 118.586 120.200 0.062 0.000 2.446 48 E HA 0.695 5.045 4.350 0.000 0.000 0.269 48 E C 0.526 177.161 176.600 0.057 0.000 0.977 48 E CA 0.072 56.522 56.400 0.083 0.000 0.854 48 E CB 1.676 31.480 29.700 0.173 0.000 1.545 48 E HN 0.060 nan 8.360 nan 0.000 0.448 49 G N -0.536 108.281 108.800 0.028 0.000 4.378 49 G HA2 0.156 4.116 3.960 0.000 0.000 0.191 49 G HA3 0.156 4.116 3.960 0.000 0.000 0.191 49 G C -0.406 174.332 174.900 -0.269 0.000 0.748 49 G CA 0.437 45.486 45.100 -0.084 0.000 0.826 49 G HN 0.500 nan 8.290 nan 0.000 0.464 50 T N -0.306 114.047 114.554 -0.335 0.000 2.802 50 T HA 0.784 5.134 4.350 0.000 0.000 0.311 50 T C -1.127 173.226 174.700 -0.577 0.000 1.405 50 T CA -0.547 61.260 62.100 -0.488 0.000 1.016 50 T CB 3.028 71.838 68.868 -0.097 0.000 1.352 50 T HN 0.332 nan 8.240 nan 0.000 0.498 51 R N -0.214 119.940 120.500 -0.576 0.000 2.870 51 R HA 0.870 5.210 4.340 0.000 0.000 0.262 51 R C -1.006 175.204 176.300 -0.149 0.000 1.112 51 R CA -0.621 55.287 56.100 -0.320 0.000 0.976 51 R CB 1.079 31.194 30.300 -0.309 0.000 1.261 51 R HN 0.456 nan 8.270 nan 0.000 0.453 52 L N -0.991 120.203 121.223 -0.049 0.000 2.325 52 L HA 0.229 4.569 4.340 0.000 0.000 0.266 52 L C -1.032 175.857 176.870 0.032 0.000 1.134 52 L CA 0.934 55.767 54.840 -0.012 0.000 1.406 52 L CB 0.363 42.407 42.059 -0.026 0.000 2.633 52 L HN 0.807 nan 8.230 nan 0.000 0.537 53 D N 0.914 121.336 120.400 0.038 0.000 2.699 53 D HA -0.223 4.417 4.640 0.000 0.000 0.239 53 D C 1.263 177.598 176.300 0.059 0.000 1.136 53 D CA 0.960 54.994 54.000 0.057 0.000 0.668 53 D CB -0.788 40.061 40.800 0.081 0.000 1.060 53 D HN 0.477 nan 8.370 nan 0.000 0.429 54 L N -0.010 121.238 121.223 0.042 0.000 2.058 54 L HA -0.319 4.021 4.340 0.000 0.000 0.226 54 L C 2.305 179.211 176.870 0.059 0.000 1.089 54 L CA 2.567 57.434 54.840 0.044 0.000 0.799 54 L CB -0.495 41.581 42.059 0.027 0.000 0.900 54 L HN 0.305 nan 8.230 nan 0.000 0.442 55 D N -0.810 119.621 120.400 0.051 0.000 2.160 55 D HA -0.245 4.396 4.640 0.000 0.000 0.189 55 D C 2.295 178.641 176.300 0.076 0.000 1.003 55 D CA 1.605 55.635 54.000 0.050 0.000 0.846 55 D CB 0.098 40.919 40.800 0.034 0.000 0.949 55 D HN 0.069 nan 8.370 nan 0.000 0.446 56 R N 0.013 120.569 120.500 0.094 0.000 2.092 56 R HA -0.044 4.297 4.340 0.000 0.000 0.231 56 R C 2.384 178.820 176.300 0.226 0.000 1.119 56 R CA 0.373 56.562 56.100 0.148 0.000 0.970 56 R CB -0.811 29.585 30.300 0.160 0.000 0.864 56 R HN 0.402 nan 8.270 nan 0.000 0.440 57 I N 1.035 121.710 120.570 0.176 0.000 2.118 57 I HA -0.296 3.874 4.170 0.000 0.000 0.241 57 I C 2.425 178.649 176.117 0.178 0.000 1.070 57 I CA 1.700 63.105 61.300 0.174 0.000 1.327 57 I CB -1.374 36.685 38.000 0.098 0.000 1.034 57 I HN 0.075 nan 8.210 nan 0.000 0.405 58 A N 0.079 122.977 122.820 0.130 0.000 1.892 58 A HA -0.329 3.991 4.320 0.000 0.000 0.218 58 A C 2.261 179.916 177.584 0.117 0.000 1.188 58 A CA 2.397 54.496 52.037 0.103 0.000 0.631 58 A CB -1.219 17.827 19.000 0.076 0.000 0.822 58 A HN 0.595 nan 8.150 nan 0.000 0.447 59 H N -1.868 117.217 119.070 0.026 0.000 2.255 59 H HA -0.263 4.293 4.556 0.000 0.000 0.290 59 H C 1.871 177.164 175.328 -0.058 0.000 1.087 59 H CA 2.625 58.637 56.048 -0.060 0.000 1.213 59 H CB -0.607 29.071 29.762 -0.141 0.000 1.349 59 H HN 0.663 nan 8.280 nan 0.000 0.487 60 W N -0.211 121.056 121.300 -0.054 0.000 2.355 60 W HA -0.180 4.480 4.660 0.000 0.000 0.309 60 W C 2.816 179.283 176.519 -0.087 0.000 1.206 60 W CA 1.526 58.806 57.345 -0.107 0.000 1.284 60 W CB -0.558 28.908 29.460 0.009 0.000 1.145 60 W HN 0.058 nan 8.180 nan 0.000 0.502 61 V N 0.407 120.448 119.914 0.211 0.000 2.282 61 V HA -0.290 3.830 4.120 0.000 0.000 0.249 61 V C 2.262 178.389 176.094 0.055 0.000 1.057 61 V CA 2.071 64.440 62.300 0.114 0.000 1.032 61 V CB -1.766 30.106 31.823 0.081 0.000 0.645 61 V HN 0.413 nan 8.190 nan 0.000 0.447 62 G N -1.303 107.504 108.800 0.012 0.000 2.559 62 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 62 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 62 G C 1.331 176.199 174.900 -0.052 0.000 1.126 62 G CA 0.295 45.381 45.100 -0.022 0.000 0.778 62 G HN 0.609 nan 8.290 nan 0.000 0.543 63 Q N -0.796 118.961 119.800 -0.072 0.000 2.319 63 Q HA 0.324 4.664 4.340 0.000 0.000 0.202 63 Q C 1.513 177.537 176.000 0.039 0.000 0.896 63 Q CA 0.332 56.088 55.803 -0.079 0.000 0.942 63 Q CB 0.774 29.366 28.738 -0.242 0.000 1.083 63 Q HN 0.445 nan 8.270 nan 0.000 0.510 64 G N 0.461 109.301 108.800 0.066 0.000 2.227 64 G HA2 -0.169 3.791 3.960 0.000 0.000 0.168 64 G HA3 -0.169 3.791 3.960 0.000 0.000 0.168 64 G C 0.219 175.175 174.900 0.093 0.000 1.006 64 G CA -0.311 44.834 45.100 0.075 0.000 0.684 64 G HN 0.430 nan 8.290 nan 0.000 0.489 65 A N 0.510 123.414 122.820 0.141 0.000 2.511 65 A HA 0.565 4.885 4.320 0.000 0.000 0.242 65 A C 0.669 178.281 177.584 0.046 0.000 1.069 65 A CA 1.465 53.564 52.037 0.103 0.000 0.763 65 A CB 0.238 19.338 19.000 0.168 0.000 1.001 65 A HN 0.741 nan 8.150 nan 0.000 0.498 66 T N 3.966 118.526 114.554 0.010 0.000 3.149 66 T HA 0.284 4.634 4.350 0.000 0.000 0.373 66 T C 0.201 174.892 174.700 -0.015 0.000 1.364 66 T CA -0.103 61.996 62.100 -0.001 0.000 1.110 66 T CB -0.522 68.343 68.868 -0.006 0.000 1.127 66 T HN 0.570 nan 8.240 nan 0.000 0.576 67 I N 4.266 124.830 120.570 -0.010 0.000 2.821 67 I HA 0.031 4.201 4.170 0.000 0.000 0.294 67 I C 1.088 177.184 176.117 -0.036 0.000 1.210 67 I CA 0.503 61.789 61.300 -0.023 0.000 1.430 67 I CB 0.346 38.335 38.000 -0.018 0.000 1.356 67 I HN 0.604 nan 8.210 nan 0.000 0.563 68 S N 5.059 120.730 115.700 -0.048 0.000 2.632 68 S HA 0.075 4.545 4.470 0.000 0.000 0.254 68 S C 0.903 175.464 174.600 -0.065 0.000 1.291 68 S CA 0.209 58.377 58.200 -0.053 0.000 0.974 68 S CB 0.483 63.647 63.200 -0.059 0.000 1.016 68 S HN 0.735 nan 8.310 nan 0.000 0.579 69 D N 0.469 120.827 120.400 -0.070 0.000 2.113 69 D HA -0.019 4.621 4.640 0.000 0.000 0.206 69 D C 2.153 178.385 176.300 -0.113 0.000 0.979 69 D CA 1.100 55.053 54.000 -0.079 0.000 0.862 69 D CB -0.475 40.284 40.800 -0.068 0.000 1.013 69 D HN 0.549 nan 8.370 nan 0.000 0.455 70 R N 1.484 121.900 120.500 -0.140 0.000 2.119 70 R HA -0.140 4.200 4.340 0.000 0.000 0.246 70 R C 2.152 178.297 176.300 -0.259 0.000 1.146 70 R CA 1.425 57.399 56.100 -0.209 0.000 0.962 70 R CB -1.120 29.032 30.300 -0.246 0.000 0.863 70 R HN 0.146 nan 8.270 nan 0.000 0.442 71 V N 0.346 120.131 119.914 -0.216 0.000 2.307 71 V HA -0.119 4.001 4.120 0.000 0.000 0.245 71 V C 2.092 178.087 176.094 -0.165 0.000 1.045 71 V CA 2.181 64.354 62.300 -0.212 0.000 1.024 71 V CB -0.805 30.935 31.823 -0.138 0.000 0.651 71 V HN 0.506 nan 8.190 nan 0.000 0.449 72 A N 0.108 122.856 122.820 -0.120 0.000 1.917 72 A HA -0.150 4.170 4.320 0.000 0.000 0.219 72 A C 2.484 180.008 177.584 -0.099 0.000 1.182 72 A CA 2.501 54.485 52.037 -0.088 0.000 0.633 72 A CB -1.203 17.757 19.000 -0.067 0.000 0.819 72 A HN 0.957 nan 8.150 nan 0.000 0.448 73 A N -0.277 122.469 122.820 -0.124 0.000 1.917 73 A HA -0.127 4.193 4.320 0.000 0.000 0.219 73 A C 2.183 179.688 177.584 -0.131 0.000 1.182 73 A CA 1.646 53.610 52.037 -0.121 0.000 0.633 73 A CB -0.650 18.266 19.000 -0.141 0.000 0.819 73 A HN 0.507 nan 8.150 nan 0.000 0.448 74 L N -0.535 120.578 121.223 -0.183 0.000 2.012 74 L HA -0.224 4.117 4.340 0.000 0.000 0.210 74 L C 2.498 179.306 176.870 -0.104 0.000 1.073 74 L CA 1.551 56.286 54.840 -0.175 0.000 0.748 74 L CB -0.619 41.284 42.059 -0.260 0.000 0.891 74 L HN 0.422 nan 8.230 nan 0.000 0.431 75 I N -0.430 120.086 120.570 -0.091 0.000 2.194 75 I HA -0.319 3.851 4.170 0.000 0.000 0.246 75 I C 2.561 178.651 176.117 -0.045 0.000 1.093 75 I CA 1.294 62.561 61.300 -0.056 0.000 1.355 75 I CB -0.485 37.489 38.000 -0.043 0.000 1.046 75 I HN 0.259 nan 8.210 nan 0.000 0.413 76 K N 0.920 121.290 120.400 -0.050 0.000 2.031 76 K HA -0.119 4.201 4.320 0.000 0.000 0.205 76 K C 1.991 178.569 176.600 -0.037 0.000 1.049 76 K CA 1.269 57.532 56.287 -0.039 0.000 0.939 76 K CB -0.380 32.095 32.500 -0.041 0.000 0.717 76 K HN 0.357 nan 8.250 nan 0.000 0.438 77 E N 0.885 121.057 120.200 -0.046 0.000 2.070 77 E HA -0.131 4.219 4.350 0.000 0.000 0.197 77 E C 0.754 177.337 176.600 -0.028 0.000 1.004 77 E CA 0.714 57.092 56.400 -0.037 0.000 0.805 77 E CB 0.029 29.704 29.700 -0.042 0.000 0.744 77 E HN -0.023 nan 8.360 nan 0.000 0.451 78 V N 2.284 122.179 119.914 -0.031 0.000 2.546 78 V HA 0.037 4.157 4.120 0.000 0.000 0.284 78 V C -0.629 175.454 176.094 -0.019 0.000 1.050 78 V CA -0.833 61.453 62.300 -0.024 0.000 0.981 78 V CB 0.902 32.708 31.823 -0.029 0.000 0.990 78 V HN 0.209 nan 8.190 nan 0.000 0.474 79 N N 6.285 124.977 118.700 -0.013 0.000 2.386 79 N HA -0.030 4.710 4.740 0.000 0.000 0.273 79 N C 0.678 176.183 175.510 -0.008 0.000 1.331 79 N CA 0.195 53.239 53.050 -0.010 0.000 0.891 79 N CB 0.730 39.213 38.487 -0.006 0.000 1.139 79 N HN 0.659 nan 8.380 nan 0.000 0.487 80 K N 2.309 122.704 120.400 -0.008 0.000 2.166 80 K HA 0.070 4.391 4.320 0.000 0.000 0.201 80 K C 1.202 177.801 176.600 -0.000 0.000 1.052 80 K CA 0.444 56.728 56.287 -0.005 0.000 0.969 80 K CB 0.076 32.571 32.500 -0.008 0.000 0.761 80 K HN 0.525 nan 8.250 nan 0.000 0.459 81 A N 0.897 123.717 122.820 -0.001 0.000 2.239 81 A HA 0.251 4.571 4.320 0.000 0.000 0.209 81 A C 0.937 178.522 177.584 0.002 0.000 1.171 81 A CA 0.727 52.765 52.037 0.001 0.000 0.768 81 A CB -0.313 18.687 19.000 -0.000 0.000 0.790 81 A HN 0.332 nan 8.150 nan 0.000 0.478 82 A N 0.000 122.821 122.820 0.002 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.039 52.037 0.003 0.000 0.836 82 A CB 0.000 19.001 19.000 0.001 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486