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 2avy_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 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 V N 6.343 126.246 119.914 -0.019 0.000 2.644 2 V HA 0.626 4.746 4.120 0.000 0.000 0.305 2 V C -0.011 176.060 176.094 -0.038 0.000 1.053 2 V CA 1.748 64.020 62.300 -0.048 0.000 1.186 2 V CB 0.030 31.826 31.823 -0.046 0.000 0.895 2 V HN 1.146 nan 8.190 nan 0.000 0.490 3 T N 3.952 118.470 114.554 -0.060 0.000 2.754 3 T HA 0.682 5.032 4.350 0.000 0.000 0.296 3 T C -0.596 174.067 174.700 -0.062 0.000 1.205 3 T CA -0.558 61.516 62.100 -0.043 0.000 1.009 3 T CB 1.596 70.446 68.868 -0.030 0.000 1.368 3 T HN 0.537 nan 8.240 nan 0.000 0.509 4 I N 0.569 121.114 120.570 -0.043 0.000 2.944 4 I HA 0.366 4.536 4.170 0.000 0.000 0.334 4 I C 0.147 176.235 176.117 -0.049 0.000 1.420 4 I CA -0.902 60.371 61.300 -0.046 0.000 0.856 4 I CB 0.089 38.078 38.000 -0.018 0.000 2.091 4 I HN 0.441 nan 8.210 nan 0.000 0.571 5 R N 0.719 121.191 120.500 -0.046 0.000 2.896 5 R HA 0.669 5.009 4.340 0.000 0.000 0.258 5 R C -0.286 175.989 176.300 -0.041 0.000 1.240 5 R CA -0.454 55.617 56.100 -0.048 0.000 1.109 5 R CB -0.171 30.111 30.300 -0.030 0.000 1.081 5 R HN 0.034 nan 8.270 nan 0.000 0.562 6 L N -1.171 120.036 121.223 -0.025 0.000 2.331 6 L HA 0.769 5.109 4.340 0.000 0.000 0.268 6 L C -0.496 176.447 176.870 0.121 0.000 1.015 6 L CA -0.590 54.273 54.840 0.038 0.000 0.807 6 L CB 1.801 43.866 42.059 0.010 0.000 1.293 6 L HN 0.880 nan 8.230 nan 0.000 0.451 7 A N 0.836 123.778 122.820 0.203 0.000 2.408 7 A HA 0.620 4.940 4.320 0.000 0.000 0.295 7 A C -0.791 177.016 177.584 0.371 0.000 1.040 7 A CA -0.654 51.532 52.037 0.248 0.000 0.707 7 A CB 1.041 20.136 19.000 0.158 0.000 1.235 7 A HN 0.617 nan 8.150 nan 0.000 0.418 8 R N 1.859 122.556 120.500 0.329 0.000 2.242 8 R HA 0.363 4.703 4.340 0.000 0.000 0.334 8 R C -0.750 175.687 176.300 0.227 0.000 1.071 8 R CA 0.032 56.206 56.100 0.124 0.000 0.922 8 R CB 0.052 30.342 30.300 -0.016 0.000 1.023 8 R HN 0.836 nan 8.270 nan 0.000 0.458 9 H N 2.015 121.068 119.070 -0.028 0.000 2.662 9 H HA 0.281 4.837 4.556 0.000 0.000 0.268 9 H C 0.623 175.917 175.328 -0.057 0.000 1.152 9 H CA 0.092 56.117 56.048 -0.039 0.000 1.072 9 H CB 1.274 31.004 29.762 -0.054 0.000 1.660 9 H HN 0.756 nan 8.280 nan 0.000 0.584 10 G N -0.221 108.614 108.800 0.059 0.000 2.532 10 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 10 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 10 G C -0.047 174.845 174.900 -0.014 0.000 1.349 10 G CA -0.106 45.019 45.100 0.041 0.000 1.038 10 G HN 0.378 nan 8.290 nan 0.000 0.518 11 A N -0.652 122.162 122.820 -0.009 0.000 2.240 11 A HA 0.577 4.897 4.320 0.000 0.000 0.292 11 A C 0.696 178.269 177.584 -0.020 0.000 1.121 11 A CA -0.478 51.547 52.037 -0.019 0.000 0.851 11 A CB 0.424 19.416 19.000 -0.013 0.000 1.167 11 A HN 0.543 nan 8.150 nan 0.000 0.503 12 K N 0.229 120.619 120.400 -0.017 0.000 2.448 12 K HA 0.064 4.384 4.320 0.000 0.000 0.278 12 K C -0.051 176.545 176.600 -0.007 0.000 1.009 12 K CA 0.572 56.851 56.287 -0.012 0.000 0.995 12 K CB 0.146 32.641 32.500 -0.009 0.000 0.917 12 K HN 0.689 nan 8.250 nan 0.000 0.481 13 K N 1.501 121.900 120.400 -0.003 0.000 3.495 13 K HA -0.240 4.080 4.320 0.000 0.000 0.315 13 K C -0.350 176.251 176.600 0.001 0.000 1.301 13 K CA 1.581 57.870 56.287 0.004 0.000 0.985 13 K CB -0.759 31.744 32.500 0.005 0.000 1.244 13 K HN 0.662 nan 8.250 nan 0.000 0.433 14 R N 0.159 120.654 120.500 -0.007 0.000 2.687 14 R HA 0.199 4.540 4.340 0.000 0.000 0.264 14 R C -2.744 173.545 176.300 -0.018 0.000 1.715 14 R CA -1.469 54.627 56.100 -0.006 0.000 1.633 14 R CB 1.253 31.556 30.300 0.004 0.000 1.353 14 R HN 0.022 nan 8.270 nan 0.000 0.653 15 P HA 0.096 nan 4.420 nan 0.000 0.274 15 P C -0.725 176.497 177.300 -0.130 0.000 1.246 15 P CA -0.177 62.814 63.100 -0.182 0.000 0.795 15 P CB 0.787 32.253 31.700 -0.389 0.000 1.006 16 F N 1.304 121.061 119.950 -0.321 0.000 3.050 16 F HA 0.319 4.846 4.527 0.000 0.000 0.382 16 F C -0.987 174.750 175.800 -0.106 0.000 1.246 16 F CA -0.939 56.968 58.000 -0.155 0.000 1.217 16 F CB 0.028 38.975 39.000 -0.087 0.000 1.795 16 F HN 0.099 nan 8.300 nan 0.000 0.622 17 Y N 2.459 122.902 120.300 0.239 0.000 2.632 17 Y HA 0.172 4.722 4.550 0.000 0.000 0.329 17 Y C 0.758 176.826 175.900 0.281 0.000 1.174 17 Y CA 0.344 58.600 58.100 0.259 0.000 1.469 17 Y CB 0.474 39.096 38.460 0.271 0.000 1.242 17 Y HN 0.468 nan 8.280 nan 0.000 0.540 18 Q N 3.422 123.377 119.800 0.258 0.000 2.506 18 Q HA 0.384 4.724 4.340 0.000 0.000 0.242 18 Q C -1.216 174.791 176.000 0.011 0.000 1.060 18 Q CA -0.540 55.321 55.803 0.097 0.000 0.826 18 Q CB 0.454 29.005 28.738 -0.313 0.000 1.169 18 Q HN 0.599 nan 8.270 nan 0.000 0.521 19 V N 2.854 122.822 119.914 0.089 0.000 2.788 19 V HA 0.230 4.350 4.120 0.000 0.000 0.307 19 V C 0.297 176.358 176.094 -0.056 0.000 1.069 19 V CA -0.029 62.277 62.300 0.010 0.000 1.173 19 V CB 0.688 32.518 31.823 0.012 0.000 0.925 19 V HN 0.568 nan 8.190 nan 0.000 0.492 20 V N 3.987 123.849 119.914 -0.088 0.000 3.242 20 V HA 0.529 4.649 4.120 0.000 0.000 0.298 20 V C -1.054 174.984 176.094 -0.094 0.000 1.352 20 V CA -0.543 61.683 62.300 -0.123 0.000 1.052 20 V CB 2.861 34.489 31.823 -0.325 0.000 1.101 20 V HN 0.640 nan 8.190 nan 0.000 0.446 21 V N 3.846 123.692 119.914 -0.113 0.000 2.311 21 V HA 0.920 5.040 4.120 0.000 0.000 0.275 21 V C 0.428 176.405 176.094 -0.195 0.000 1.022 21 V CA 0.485 62.640 62.300 -0.242 0.000 0.830 21 V CB 0.207 31.665 31.823 -0.609 0.000 1.012 21 V HN 1.224 nan 8.190 nan 0.000 0.452 22 A N 3.519 126.270 122.820 -0.115 0.000 2.486 22 A HA 0.752 5.072 4.320 0.000 0.000 0.277 22 A C -0.953 176.590 177.584 -0.068 0.000 1.282 22 A CA -0.606 51.406 52.037 -0.042 0.000 0.784 22 A CB 1.325 20.373 19.000 0.080 0.000 1.350 22 A HN 0.612 nan 8.150 nan 0.000 0.454 23 D N -0.071 120.311 120.400 -0.029 0.000 2.198 23 D HA 0.272 4.912 4.640 0.000 0.000 0.245 23 D C 1.349 177.645 176.300 -0.008 0.000 1.079 23 D CA 0.572 54.556 54.000 -0.026 0.000 0.854 23 D CB 1.923 42.711 40.800 -0.020 0.000 1.148 23 D HN 0.418 nan 8.370 nan 0.000 0.456 24 S N 4.045 119.739 115.700 -0.010 0.000 2.380 24 S HA -0.262 4.208 4.470 0.000 0.000 0.229 24 S C 1.574 176.177 174.600 0.005 0.000 1.043 24 S CA 1.409 59.607 58.200 -0.003 0.000 1.038 24 S CB 0.036 63.234 63.200 -0.004 0.000 0.872 24 S HN 0.512 nan 8.310 nan 0.000 0.456 25 R N 1.733 122.235 120.500 0.004 0.000 2.316 25 R HA 0.278 4.618 4.340 0.000 0.000 0.202 25 R C 0.783 177.092 176.300 0.014 0.000 1.029 25 R CA 0.130 56.234 56.100 0.008 0.000 1.018 25 R CB -0.739 29.564 30.300 0.005 0.000 0.888 25 R HN 0.589 nan 8.270 nan 0.000 0.471 26 N N 0.033 118.745 118.700 0.019 0.000 2.415 26 N HA 0.189 4.929 4.740 0.000 0.000 0.248 26 N C 0.059 175.594 175.510 0.042 0.000 1.271 26 N CA -0.034 53.036 53.050 0.035 0.000 0.913 26 N CB 0.592 39.111 38.487 0.053 0.000 1.129 26 N HN 0.183 nan 8.380 nan 0.000 0.444 27 A N 1.377 124.228 122.820 0.052 0.000 2.261 27 A HA 0.031 4.351 4.320 0.000 0.000 0.275 27 A C 1.430 179.053 177.584 0.064 0.000 1.246 27 A CA 0.068 52.135 52.037 0.051 0.000 0.810 27 A CB 0.104 19.133 19.000 0.049 0.000 1.168 27 A HN 0.923 nan 8.150 nan 0.000 0.506 28 R N -0.023 120.513 120.500 0.060 0.000 2.094 28 R HA -0.161 4.179 4.340 0.000 0.000 0.239 28 R C 0.014 176.374 176.300 0.100 0.000 1.137 28 R CA 1.845 57.987 56.100 0.070 0.000 0.943 28 R CB -0.583 29.751 30.300 0.057 0.000 0.850 28 R HN 0.864 nan 8.270 nan 0.000 0.433 29 N N -1.411 117.356 118.700 0.111 0.000 3.029 29 N HA 0.188 4.928 4.740 0.000 0.000 0.198 29 N C -0.444 175.187 175.510 0.201 0.000 1.444 29 N CA -0.204 52.952 53.050 0.177 0.000 0.784 29 N CB 1.564 40.201 38.487 0.249 0.000 1.539 29 N HN 0.276 nan 8.380 nan 0.000 0.582 30 G N 0.307 109.255 108.800 0.247 0.000 2.529 30 G HA2 0.106 4.066 3.960 0.000 0.000 0.174 30 G HA3 0.106 4.066 3.960 0.000 0.000 0.174 30 G C 0.105 175.149 174.900 0.239 0.000 1.373 30 G CA 0.019 45.261 45.100 0.237 0.000 0.820 30 G HN 0.203 nan 8.290 nan 0.000 0.962 31 R N 0.225 120.886 120.500 0.268 0.000 2.575 31 R HA 0.658 4.998 4.340 0.000 0.000 0.293 31 R C -1.772 174.686 176.300 0.263 0.000 0.983 31 R CA -0.614 55.544 56.100 0.098 0.000 0.887 31 R CB 1.595 31.913 30.300 0.031 0.000 1.184 31 R HN 0.250 nan 8.270 nan 0.000 0.445 32 F N 0.849 120.787 119.950 -0.020 0.000 2.744 32 F HA 0.347 4.874 4.527 0.000 0.000 0.311 32 F C -0.141 175.616 175.800 -0.072 0.000 1.144 32 F CA -1.086 56.880 58.000 -0.057 0.000 0.938 32 F CB 0.170 39.145 39.000 -0.042 0.000 1.292 32 F HN 0.208 nan 8.300 nan 0.000 0.444 33 I N 0.868 121.437 120.570 -0.002 0.000 2.206 33 I HA 0.067 4.237 4.170 0.000 0.000 0.239 33 I C 0.266 176.424 176.117 0.069 0.000 1.078 33 I CA 1.530 62.783 61.300 -0.078 0.000 1.367 33 I CB -0.270 37.549 38.000 -0.301 0.000 1.078 33 I HN 0.764 nan 8.210 nan 0.000 0.413 34 E N -0.123 120.171 120.200 0.157 0.000 2.354 34 E HA 0.313 4.663 4.350 0.000 0.000 0.283 34 E C -0.339 176.406 176.600 0.242 0.000 0.938 34 E CA -0.858 55.705 56.400 0.270 0.000 0.777 34 E CB 0.904 30.786 29.700 0.303 0.000 1.222 34 E HN 0.097 nan 8.360 nan 0.000 0.423 35 R N 2.876 123.521 120.500 0.242 0.000 2.370 35 R HA 0.382 4.722 4.340 0.000 0.000 0.309 35 R C -1.131 175.228 176.300 0.099 0.000 1.059 35 R CA -0.401 55.737 56.100 0.064 0.000 0.981 35 R CB 0.852 31.165 30.300 0.023 0.000 0.972 35 R HN 0.470 nan 8.270 nan 0.000 0.437 36 V N 6.555 126.512 119.914 0.072 0.000 2.378 36 V HA 0.575 4.695 4.120 0.000 0.000 0.288 36 V C 0.272 176.416 176.094 0.084 0.000 1.016 36 V CA 0.720 63.082 62.300 0.103 0.000 0.840 36 V CB 0.746 32.645 31.823 0.127 0.000 0.994 36 V HN 1.150 nan 8.190 nan 0.000 0.431 37 G N 5.943 114.805 108.800 0.103 0.000 2.791 37 G HA2 -0.143 3.817 3.960 0.000 0.000 0.256 37 G HA3 -0.143 3.817 3.960 0.000 0.000 0.256 37 G C -0.794 174.217 174.900 0.184 0.000 1.380 37 G CA 0.586 45.729 45.100 0.071 0.000 0.904 37 G HN 2.176 nan 8.290 nan 0.000 0.563 38 F N -3.025 116.997 119.950 0.120 0.000 2.662 38 F HA 0.868 5.395 4.527 0.000 0.000 0.312 38 F C -0.942 174.970 175.800 0.186 0.000 1.113 38 F CA -1.929 56.177 58.000 0.177 0.000 0.951 38 F CB 1.236 40.414 39.000 0.296 0.000 1.344 38 F HN 0.792 nan 8.300 nan 0.000 0.462 39 F N 1.719 121.780 119.950 0.185 0.000 2.654 39 F HA 0.766 5.293 4.527 0.000 0.000 0.334 39 F C -1.351 174.345 175.800 -0.172 0.000 1.078 39 F CA -1.250 56.747 58.000 -0.006 0.000 0.986 39 F CB 2.130 41.148 39.000 0.030 0.000 1.362 39 F HN 0.814 nan 8.300 nan 0.000 0.498 40 N N 1.542 119.526 118.700 -1.192 0.000 2.929 40 N HA 0.359 5.099 4.740 0.000 0.000 0.245 40 N C -3.324 171.645 175.510 -0.902 0.000 1.081 40 N CA -1.105 51.394 53.050 -0.919 0.000 1.048 40 N CB 1.947 39.998 38.487 -0.725 0.000 1.629 40 N HN 0.152 nan 8.380 nan 0.000 0.598 41 P HA 0.508 nan 4.420 nan 0.000 0.285 41 P C -0.338 176.875 177.300 -0.145 0.000 1.448 41 P CA -0.410 62.538 63.100 -0.254 0.000 0.953 41 P CB 0.666 32.363 31.700 -0.005 0.000 1.175 42 I N 1.092 121.579 120.570 -0.139 0.000 4.529 42 I HA 0.868 5.039 4.170 0.000 0.000 0.192 42 I C 0.019 176.106 176.117 -0.051 0.000 0.763 42 I CA -1.225 60.028 61.300 -0.079 0.000 1.859 42 I CB 0.220 38.172 38.000 -0.080 0.000 1.124 42 I HN 0.261 nan 8.210 nan 0.000 0.372 43 A N -0.669 122.127 122.820 -0.040 0.000 2.522 43 A HA 0.545 4.865 4.320 0.000 0.000 0.291 43 A C -0.274 177.300 177.584 -0.017 0.000 1.039 43 A CA 0.320 52.343 52.037 -0.024 0.000 0.643 43 A CB 0.484 19.476 19.000 -0.014 0.000 1.310 43 A HN 0.788 nan 8.150 nan 0.000 0.436 44 S N 0.234 115.928 115.700 -0.011 0.000 3.812 44 S HA -0.145 4.325 4.470 0.000 0.000 0.341 44 S C 0.319 174.915 174.600 -0.007 0.000 1.057 44 S CA 1.804 60.000 58.200 -0.007 0.000 1.015 44 S CB -1.426 61.771 63.200 -0.005 0.000 0.893 44 S HN 1.985 nan 8.310 nan 0.000 0.476 45 E N 0.508 120.703 120.200 -0.009 0.000 2.160 45 E HA -0.282 4.068 4.350 0.000 0.000 0.180 45 E C 0.542 177.140 176.600 -0.003 0.000 1.452 45 E CA 1.013 57.409 56.400 -0.007 0.000 0.683 45 E CB -0.406 29.293 29.700 -0.002 0.000 1.072 45 E HN 0.649 nan 8.360 nan 0.000 0.332 46 K N 2.532 122.928 120.400 -0.007 0.000 3.245 46 K HA -0.022 4.298 4.320 0.000 0.000 0.285 46 K C 0.287 176.893 176.600 0.011 0.000 1.156 46 K CA 0.385 56.671 56.287 -0.000 0.000 1.162 46 K CB -0.110 32.386 32.500 -0.007 0.000 1.365 46 K HN 0.321 nan 8.250 nan 0.000 0.316 47 E N -0.334 119.874 120.200 0.013 0.000 4.014 47 E HA -0.252 4.098 4.350 0.000 0.000 0.209 47 E C -0.440 176.180 176.600 0.033 0.000 1.457 47 E CA 0.760 57.175 56.400 0.025 0.000 2.314 47 E CB -0.900 28.821 29.700 0.034 0.000 2.109 47 E HN 0.593 nan 8.360 nan 0.000 0.486 48 E N 0.277 120.511 120.200 0.057 0.000 2.467 48 E HA 0.318 4.668 4.350 0.000 0.000 0.264 48 E C 1.004 177.667 176.600 0.105 0.000 1.020 48 E CA 1.470 57.918 56.400 0.080 0.000 0.945 48 E CB 0.330 30.110 29.700 0.132 0.000 0.942 48 E HN 0.592 nan 8.360 nan 0.000 0.449 49 G N 1.797 110.639 108.800 0.070 0.000 3.601 49 G HA2 0.076 4.036 3.960 0.000 0.000 0.192 49 G HA3 0.076 4.036 3.960 0.000 0.000 0.192 49 G C -0.403 174.463 174.900 -0.058 0.000 1.184 49 G CA 0.022 45.149 45.100 0.044 0.000 0.891 49 G HN 0.469 nan 8.290 nan 0.000 0.706 50 T N 0.885 115.341 114.554 -0.165 0.000 2.952 50 T HA 0.720 5.070 4.350 0.000 0.000 0.305 50 T C -0.990 173.432 174.700 -0.464 0.000 1.064 50 T CA -0.549 61.394 62.100 -0.262 0.000 1.008 50 T CB 2.451 71.331 68.868 0.020 0.000 1.078 50 T HN 0.175 nan 8.240 nan 0.000 0.459 51 R N 1.931 122.054 120.500 -0.628 0.000 2.643 51 R HA 0.493 4.833 4.340 0.000 0.000 0.269 51 R C -0.834 175.317 176.300 -0.248 0.000 1.037 51 R CA -0.777 55.034 56.100 -0.482 0.000 0.894 51 R CB 1.598 31.474 30.300 -0.708 0.000 1.238 51 R HN 0.314 nan 8.270 nan 0.000 0.459 52 L N 0.395 121.544 121.223 -0.124 0.000 3.284 52 L HA 0.173 4.513 4.340 0.000 0.000 0.294 52 L C -0.252 176.615 176.870 -0.006 0.000 1.183 52 L CA 0.401 55.211 54.840 -0.051 0.000 1.056 52 L CB -0.133 41.899 42.059 -0.044 0.000 1.513 52 L HN 0.765 nan 8.230 nan 0.000 0.601 53 D N 1.383 121.776 120.400 -0.011 0.000 2.697 53 D HA -0.223 4.417 4.640 0.000 0.000 0.238 53 D C 1.557 177.873 176.300 0.027 0.000 1.152 53 D CA 0.455 54.467 54.000 0.020 0.000 0.666 53 D CB -0.464 40.366 40.800 0.051 0.000 1.037 53 D HN 0.110 nan 8.370 nan 0.000 0.423 54 L N 0.933 122.163 121.223 0.012 0.000 2.119 54 L HA -0.314 4.027 4.340 0.000 0.000 0.226 54 L C 1.836 178.722 176.870 0.026 0.000 1.093 54 L CA 2.739 57.588 54.840 0.016 0.000 0.806 54 L CB -0.427 41.635 42.059 0.004 0.000 0.902 54 L HN 0.145 nan 8.230 nan 0.000 0.444 55 D N -1.358 119.054 120.400 0.020 0.000 2.103 55 D HA -0.240 4.401 4.640 0.000 0.000 0.190 55 D C 2.390 178.704 176.300 0.023 0.000 0.997 55 D CA 1.808 55.818 54.000 0.016 0.000 0.833 55 D CB -0.173 40.632 40.800 0.007 0.000 0.961 55 D HN 0.280 nan 8.370 nan 0.000 0.447 56 R N 0.000 120.522 120.500 0.036 0.000 2.148 56 R HA -0.063 4.277 4.340 0.000 0.000 0.227 56 R C 2.030 178.396 176.300 0.111 0.000 1.103 56 R CA 0.433 56.561 56.100 0.047 0.000 0.983 56 R CB -0.048 30.303 30.300 0.084 0.000 0.874 56 R HN 0.192 nan 8.270 nan 0.000 0.451 57 I N 0.843 121.487 120.570 0.123 0.000 2.208 57 I HA -0.259 3.911 4.170 0.000 0.000 0.245 57 I C 2.435 178.634 176.117 0.137 0.000 1.097 57 I CA 1.474 62.869 61.300 0.158 0.000 1.363 57 I CB -1.341 36.715 38.000 0.094 0.000 1.051 57 I HN 0.212 nan 8.210 nan 0.000 0.413 58 A N 0.003 122.870 122.820 0.078 0.000 1.903 58 A HA -0.336 3.984 4.320 0.000 0.000 0.219 58 A C 2.249 179.857 177.584 0.040 0.000 1.191 58 A CA 2.408 54.476 52.037 0.051 0.000 0.638 58 A CB -1.187 17.832 19.000 0.031 0.000 0.823 58 A HN 0.533 nan 8.150 nan 0.000 0.451 59 H N -1.803 117.203 119.070 -0.106 0.000 2.252 59 H HA -0.242 4.314 4.556 0.000 0.000 0.292 59 H C 1.922 177.141 175.328 -0.182 0.000 1.082 59 H CA 2.713 58.619 56.048 -0.236 0.000 1.229 59 H CB -0.452 29.029 29.762 -0.467 0.000 1.353 59 H HN 0.696 nan 8.280 nan 0.000 0.488 60 W N 0.097 121.455 121.300 0.096 0.000 2.333 60 W HA -0.211 4.449 4.660 0.000 0.000 0.316 60 W C 2.800 179.309 176.519 -0.016 0.000 1.215 60 W CA 1.612 58.974 57.345 0.029 0.000 1.278 60 W CB -0.803 28.698 29.460 0.069 0.000 1.154 60 W HN 0.230 nan 8.180 nan 0.000 0.486 61 V N -1.058 118.997 119.914 0.236 0.000 2.469 61 V HA -0.126 3.994 4.120 0.000 0.000 0.251 61 V C 1.814 177.941 176.094 0.056 0.000 1.064 61 V CA 2.198 64.570 62.300 0.120 0.000 1.066 61 V CB -1.777 30.097 31.823 0.084 0.000 0.667 61 V HN 0.239 nan 8.190 nan 0.000 0.461 62 G N -1.234 107.574 108.800 0.013 0.000 2.813 62 G HA2 0.006 3.966 3.960 0.000 0.000 0.209 62 G HA3 0.006 3.966 3.960 0.000 0.000 0.209 62 G C 1.281 176.144 174.900 -0.062 0.000 1.150 62 G CA 0.332 45.411 45.100 -0.035 0.000 0.785 62 G HN 0.525 nan 8.290 nan 0.000 0.535 63 Q N -0.587 119.185 119.800 -0.047 0.000 2.247 63 Q HA 0.363 4.703 4.340 0.000 0.000 0.204 63 Q C 1.481 177.509 176.000 0.047 0.000 0.872 63 Q CA 0.417 56.197 55.803 -0.038 0.000 0.951 63 Q CB 0.675 29.366 28.738 -0.078 0.000 1.099 63 Q HN 0.421 nan 8.270 nan 0.000 0.501 64 G N -1.023 107.809 108.800 0.052 0.000 2.211 64 G HA2 -0.192 3.768 3.960 0.000 0.000 0.201 64 G HA3 -0.192 3.768 3.960 0.000 0.000 0.201 64 G C 0.259 175.198 174.900 0.065 0.000 0.997 64 G CA -0.231 44.900 45.100 0.052 0.000 0.652 64 G HN 0.525 nan 8.290 nan 0.000 0.500 65 A N 1.110 123.995 122.820 0.108 0.000 2.515 65 A HA 0.582 4.902 4.320 0.000 0.000 0.263 65 A C 0.746 178.362 177.584 0.053 0.000 1.096 65 A CA 1.389 53.481 52.037 0.091 0.000 0.769 65 A CB 0.105 19.206 19.000 0.167 0.000 1.040 65 A HN 0.640 nan 8.150 nan 0.000 0.505 66 T N 2.935 117.502 114.554 0.022 0.000 2.889 66 T HA 0.438 4.788 4.350 0.000 0.000 0.291 66 T C 0.175 174.873 174.700 -0.002 0.000 0.995 66 T CA 0.118 62.223 62.100 0.008 0.000 1.092 66 T CB 0.574 69.442 68.868 -0.001 0.000 0.954 66 T HN 0.591 nan 8.240 nan 0.000 0.506 67 I N 2.301 122.866 120.570 -0.008 0.000 2.377 67 I HA 0.509 4.680 4.170 0.000 0.000 0.293 67 I C 0.488 176.582 176.117 -0.039 0.000 0.987 67 I CA -0.450 60.836 61.300 -0.023 0.000 1.185 67 I CB 1.399 39.386 38.000 -0.021 0.000 1.341 67 I HN 0.581 nan 8.210 nan 0.000 0.455 68 S N 4.619 120.287 115.700 -0.054 0.000 2.589 68 S HA 0.056 4.526 4.470 0.000 0.000 0.265 68 S C 0.902 175.453 174.600 -0.082 0.000 1.342 68 S CA -0.115 58.046 58.200 -0.065 0.000 1.005 68 S CB 0.707 63.861 63.200 -0.077 0.000 0.909 68 S HN 0.775 nan 8.310 nan 0.000 0.555 69 D N 2.097 122.449 120.400 -0.080 0.000 2.092 69 D HA -0.120 4.520 4.640 0.000 0.000 0.193 69 D C 1.989 178.214 176.300 -0.125 0.000 0.994 69 D CA 1.214 55.162 54.000 -0.086 0.000 0.828 69 D CB -0.419 40.337 40.800 -0.073 0.000 0.963 69 D HN 0.486 nan 8.370 nan 0.000 0.450 70 R N 1.350 121.754 120.500 -0.160 0.000 2.088 70 R HA -0.122 4.218 4.340 0.000 0.000 0.232 70 R C 2.284 178.405 176.300 -0.299 0.000 1.136 70 R CA 1.427 57.381 56.100 -0.243 0.000 0.926 70 R CB -1.191 28.932 30.300 -0.295 0.000 0.837 70 R HN 0.161 nan 8.270 nan 0.000 0.429 71 V N 0.785 120.540 119.914 -0.266 0.000 2.469 71 V HA -0.198 3.923 4.120 0.000 0.000 0.251 71 V C 2.046 178.028 176.094 -0.186 0.000 1.064 71 V CA 2.353 64.503 62.300 -0.251 0.000 1.066 71 V CB -0.864 30.861 31.823 -0.163 0.000 0.667 71 V HN 0.501 nan 8.190 nan 0.000 0.461 72 A N 0.058 122.793 122.820 -0.141 0.000 1.908 72 A HA -0.067 4.254 4.320 0.000 0.000 0.218 72 A C 2.490 180.009 177.584 -0.108 0.000 1.181 72 A CA 2.356 54.333 52.037 -0.100 0.000 0.627 72 A CB -1.144 17.809 19.000 -0.078 0.000 0.818 72 A HN 0.956 nan 8.150 nan 0.000 0.445 73 A N -0.088 122.651 122.820 -0.135 0.000 1.930 73 A HA -0.014 4.306 4.320 0.000 0.000 0.217 73 A C 2.138 179.640 177.584 -0.136 0.000 1.175 73 A CA 1.414 53.378 52.037 -0.122 0.000 0.627 73 A CB -0.638 18.284 19.000 -0.130 0.000 0.815 73 A HN 0.502 nan 8.150 nan 0.000 0.443 74 L N -0.645 120.445 121.223 -0.221 0.000 2.012 74 L HA -0.224 4.116 4.340 0.000 0.000 0.210 74 L C 2.506 179.312 176.870 -0.107 0.000 1.073 74 L CA 1.600 56.308 54.840 -0.220 0.000 0.748 74 L CB -0.791 41.040 42.059 -0.381 0.000 0.891 74 L HN 0.364 nan 8.230 nan 0.000 0.431 75 I N -0.728 119.783 120.570 -0.100 0.000 2.233 75 I HA -0.190 3.980 4.170 0.000 0.000 0.243 75 I C 2.696 178.786 176.117 -0.045 0.000 1.093 75 I CA 0.846 62.109 61.300 -0.061 0.000 1.380 75 I CB -0.275 37.694 38.000 -0.051 0.000 1.067 75 I HN 0.177 nan 8.210 nan 0.000 0.413 76 K N 1.227 121.597 120.400 -0.049 0.000 1.985 76 K HA -0.172 4.148 4.320 0.000 0.000 0.210 76 K C 1.917 178.499 176.600 -0.030 0.000 1.047 76 K CA 1.601 57.866 56.287 -0.037 0.000 0.932 76 K CB -0.638 31.839 32.500 -0.039 0.000 0.716 76 K HN 0.385 nan 8.250 nan 0.000 0.439 77 E N 0.555 120.735 120.200 -0.033 0.000 2.070 77 E HA -0.142 4.208 4.350 0.000 0.000 0.197 77 E C 0.962 177.555 176.600 -0.011 0.000 1.004 77 E CA 0.570 56.959 56.400 -0.019 0.000 0.805 77 E CB -0.161 29.531 29.700 -0.014 0.000 0.744 77 E HN -0.032 nan 8.360 nan 0.000 0.451 78 V N 1.853 121.759 119.914 -0.013 0.000 3.051 78 V HA -0.030 4.090 4.120 0.000 0.000 0.306 78 V C -0.109 175.976 176.094 -0.014 0.000 1.083 78 V CA -0.298 61.996 62.300 -0.010 0.000 1.104 78 V CB 0.942 32.758 31.823 -0.013 0.000 1.027 78 V HN 0.180 nan 8.190 nan 0.000 0.483 79 N N 3.969 122.662 118.700 -0.011 0.000 2.381 79 N HA -0.028 4.712 4.740 0.000 0.000 0.288 79 N C 0.800 176.303 175.510 -0.012 0.000 1.346 79 N CA 0.642 53.686 53.050 -0.010 0.000 0.970 79 N CB 0.087 38.569 38.487 -0.008 0.000 1.351 79 N HN 0.670 nan 8.380 nan 0.000 0.488 80 K N 2.239 122.632 120.400 -0.012 0.000 2.128 80 K HA 0.082 4.403 4.320 0.000 0.000 0.202 80 K C 1.634 178.229 176.600 -0.008 0.000 1.050 80 K CA 0.624 56.904 56.287 -0.012 0.000 0.966 80 K CB 0.123 32.615 32.500 -0.014 0.000 0.759 80 K HN 0.450 nan 8.250 nan 0.000 0.454 81 A N 1.640 124.456 122.820 -0.008 0.000 1.824 81 A HA 0.108 4.428 4.320 0.000 0.000 0.215 81 A C 1.368 178.950 177.584 -0.005 0.000 1.209 81 A CA 1.440 53.474 52.037 -0.006 0.000 0.614 81 A CB -0.996 18.001 19.000 -0.005 0.000 0.852 81 A HN 0.456 nan 8.150 nan 0.000 0.447 82 A N 0.000 122.817 122.820 -0.004 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 82 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486