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 2wgm_1_p DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.213 0.000 1.302 2 D N 2.839 123.259 120.400 0.034 0.000 2.340 2 D HA 0.363 5.003 4.640 0.000 0.000 0.251 2 D C 0.713 177.068 176.300 0.092 0.000 1.080 2 D CA -0.701 53.339 54.000 0.066 0.000 0.971 2 D CB 0.927 41.778 40.800 0.085 0.000 1.137 2 D HN 0.695 nan 8.370 nan 0.000 0.475 3 M N 0.912 120.554 119.600 0.069 0.000 2.229 3 M HA 0.023 4.503 4.480 0.000 0.000 0.264 3 M C 1.340 177.692 176.300 0.086 0.000 1.063 3 M CA 1.157 56.497 55.300 0.067 0.000 1.114 3 M CB -0.693 31.934 32.600 0.046 0.000 1.387 3 M HN 0.607 nan 8.290 nan 0.000 0.420 4 L N -0.681 120.596 121.223 0.089 0.000 2.093 4 L HA -0.062 4.278 4.340 0.000 0.000 0.208 4 L C 2.109 179.040 176.870 0.101 0.000 1.085 4 L CA 1.799 56.681 54.840 0.070 0.000 0.755 4 L CB -1.083 41.000 42.059 0.039 0.000 0.904 4 L HN 0.423 nan 8.230 nan 0.000 0.435 5 F N -0.302 119.648 119.950 -0.000 0.000 2.146 5 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 5 F C 2.329 178.126 175.800 -0.005 0.000 1.096 5 F CA 1.196 59.194 58.000 -0.003 0.000 1.275 5 F CB -0.053 38.944 39.000 -0.005 0.000 1.008 5 F HN 0.190 nan 8.300 nan 0.000 0.480 6 A N 0.208 123.196 122.820 0.280 0.000 1.877 6 A HA -0.216 4.104 4.320 0.000 0.000 0.216 6 A C 2.123 179.778 177.584 0.119 0.000 1.186 6 A CA 1.810 53.939 52.037 0.154 0.000 0.620 6 A CB -0.632 18.413 19.000 0.076 0.000 0.822 6 A HN 0.384 nan 8.150 nan 0.000 0.443 7 K N -0.961 119.498 120.400 0.098 0.000 2.097 7 K HA -0.089 4.231 4.320 0.000 0.000 0.206 7 K C 2.104 178.738 176.600 0.057 0.000 1.049 7 K CA 1.647 57.976 56.287 0.071 0.000 0.933 7 K CB -0.350 32.182 32.500 0.055 0.000 0.717 7 K HN 0.470 nan 8.250 nan 0.000 0.442 8 T N 0.926 115.510 114.554 0.051 0.000 2.708 8 T HA -0.125 4.225 4.350 0.000 0.000 0.266 8 T C 1.963 176.675 174.700 0.021 0.000 1.037 8 T CA 1.651 63.752 62.100 0.002 0.000 1.146 8 T CB -0.161 68.653 68.868 -0.091 0.000 0.865 8 T HN 0.230 nan 8.240 nan 0.000 0.435 9 V N -0.058 119.903 119.914 0.080 0.000 2.719 9 V HA 0.053 4.173 4.120 0.000 0.000 0.252 9 V C 2.255 178.363 176.094 0.023 0.000 1.065 9 V CA 0.928 63.269 62.300 0.068 0.000 1.086 9 V CB -0.709 31.195 31.823 0.134 0.000 0.700 9 V HN 0.290 nan 8.190 nan 0.000 0.467 10 V N 0.263 120.191 119.914 0.023 0.000 2.379 10 V HA -0.117 4.003 4.120 0.000 0.000 0.245 10 V C 2.548 178.661 176.094 0.032 0.000 1.044 10 V CA 2.407 64.700 62.300 -0.012 0.000 1.036 10 V CB -0.249 31.584 31.823 0.018 0.000 0.664 10 V HN 0.536 nan 8.190 nan 0.000 0.453 11 L N -0.371 120.881 121.223 0.048 0.000 2.109 11 L HA -0.054 4.286 4.340 0.000 0.000 0.207 11 L C 2.698 179.581 176.870 0.021 0.000 1.086 11 L CA 1.315 56.182 54.840 0.046 0.000 0.760 11 L CB -0.763 41.313 42.059 0.029 0.000 0.910 11 L HN 0.345 nan 8.230 nan 0.000 0.437 12 A N 0.287 123.111 122.820 0.008 0.000 1.908 12 A HA -0.192 4.128 4.320 0.000 0.000 0.218 12 A C 2.503 180.088 177.584 0.000 0.000 1.181 12 A CA 1.813 53.849 52.037 -0.002 0.000 0.627 12 A CB -0.675 18.320 19.000 -0.007 0.000 0.818 12 A HN 0.395 nan 8.150 nan 0.000 0.445 13 A N -0.856 121.962 122.820 -0.004 0.000 1.969 13 A HA -0.005 4.315 4.320 0.000 0.000 0.218 13 A C 2.379 179.970 177.584 0.012 0.000 1.169 13 A CA 1.867 53.896 52.037 -0.014 0.000 0.635 13 A CB -0.640 18.326 19.000 -0.057 0.000 0.810 13 A HN 0.438 nan 8.150 nan 0.000 0.445 14 S N -0.243 115.483 115.700 0.042 0.000 2.387 14 S HA 0.051 4.521 4.470 0.000 0.000 0.226 14 S C 2.277 176.902 174.600 0.042 0.000 1.026 14 S CA 0.945 59.197 58.200 0.088 0.000 0.972 14 S CB -0.317 62.963 63.200 0.134 0.000 0.814 14 S HN 0.769 nan 8.310 nan 0.000 0.477 15 A N 1.205 124.035 122.820 0.016 0.000 1.873 15 A HA -0.033 4.287 4.320 0.000 0.000 0.215 15 A C 2.313 179.900 177.584 0.004 0.000 1.186 15 A CA 1.423 53.458 52.037 -0.002 0.000 0.616 15 A CB -0.925 18.068 19.000 -0.012 0.000 0.823 15 A HN 0.330 nan 8.150 nan 0.000 0.442 16 V N -0.002 119.916 119.914 0.007 0.000 2.343 16 V HA -0.194 3.926 4.120 0.000 0.000 0.247 16 V C 2.811 178.915 176.094 0.016 0.000 1.051 16 V CA 2.029 64.333 62.300 0.008 0.000 1.036 16 V CB -1.430 30.395 31.823 0.004 0.000 0.654 16 V HN 0.621 nan 8.190 nan 0.000 0.451 17 G N -0.608 108.208 108.800 0.026 0.000 2.422 17 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 17 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 17 G C 1.752 176.676 174.900 0.039 0.000 1.146 17 G CA 1.032 46.155 45.100 0.039 0.000 0.769 17 G HN 0.609 nan 8.290 nan 0.000 0.547 18 A N 0.858 123.698 122.820 0.034 0.000 1.898 18 A HA 0.202 4.522 4.320 0.000 0.000 0.216 18 A C 2.708 180.305 177.584 0.022 0.000 1.181 18 A CA 2.000 54.053 52.037 0.028 0.000 0.620 18 A CB -1.032 17.975 19.000 0.012 0.000 0.819 18 A HN 0.498 nan 8.150 nan 0.000 0.442 19 G N -1.125 107.684 108.800 0.015 0.000 2.422 19 G HA2 -0.138 3.822 3.960 0.000 0.000 0.218 19 G HA3 -0.138 3.822 3.960 0.000 0.000 0.218 19 G C 1.548 176.458 174.900 0.017 0.000 1.146 19 G CA 1.636 46.744 45.100 0.013 0.000 0.769 19 G HN 0.427 nan 8.290 nan 0.000 0.547 20 T N 1.594 116.159 114.554 0.019 0.000 2.821 20 T HA 0.048 4.398 4.350 0.000 0.000 0.267 20 T C 2.799 177.514 174.700 0.025 0.000 1.046 20 T CA 1.344 63.456 62.100 0.020 0.000 1.139 20 T CB -0.307 68.573 68.868 0.020 0.000 0.871 20 T HN 0.363 nan 8.240 nan 0.000 0.454 21 A N 1.710 124.549 122.820 0.031 0.000 1.972 21 A HA -0.037 4.283 4.320 0.000 0.000 0.219 21 A C 2.143 179.749 177.584 0.036 0.000 1.169 21 A CA 1.166 53.226 52.037 0.039 0.000 0.635 21 A CB -0.502 18.526 19.000 0.047 0.000 0.810 21 A HN 0.319 nan 8.150 nan 0.000 0.446 22 M N -0.341 119.277 119.600 0.029 0.000 2.557 22 M HA 0.096 4.576 4.480 0.000 0.000 0.259 22 M C 1.693 178.005 176.300 0.020 0.000 1.086 22 M CA 0.561 55.876 55.300 0.025 0.000 1.096 22 M CB -1.135 31.478 32.600 0.022 0.000 1.424 22 M HN 0.427 nan 8.290 nan 0.000 0.488 23 I N 0.317 120.899 120.570 0.019 0.000 2.530 23 I HA -0.240 3.930 4.170 0.000 0.000 0.257 23 I C 2.402 178.528 176.117 0.015 0.000 1.179 23 I CA 0.834 62.143 61.300 0.016 0.000 1.440 23 I CB -0.581 37.428 38.000 0.015 0.000 1.087 23 I HN 0.212 nan 8.210 nan 0.000 0.440 24 A N 1.099 123.930 122.820 0.020 0.000 2.024 24 A HA -0.127 4.193 4.320 0.000 0.000 0.220 24 A C 2.421 180.009 177.584 0.007 0.000 1.164 24 A CA 1.612 53.660 52.037 0.017 0.000 0.643 24 A CB -1.223 17.794 19.000 0.028 0.000 0.806 24 A HN 0.470 nan 8.150 nan 0.000 0.451 25 G N 0.111 108.915 108.800 0.006 0.000 2.501 25 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 25 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 25 G C 1.385 176.285 174.900 0.000 0.000 1.114 25 G CA 1.001 46.101 45.100 -0.000 0.000 0.757 25 G HN 0.539 nan 8.290 nan 0.000 0.559 26 I N 1.164 121.736 120.570 0.004 0.000 2.208 26 I HA -0.163 4.007 4.170 0.000 0.000 0.245 26 I C 3.055 179.173 176.117 0.002 0.000 1.097 26 I CA 1.082 62.384 61.300 0.004 0.000 1.363 26 I CB -0.499 37.504 38.000 0.005 0.000 1.051 26 I HN 0.256 nan 8.210 nan 0.000 0.413 27 G N 1.668 110.467 108.800 -0.001 0.000 2.511 27 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 27 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 27 G C -0.575 174.321 174.900 -0.006 0.000 1.218 27 G CA 0.821 45.918 45.100 -0.005 0.000 0.788 27 G HN 0.295 nan 8.290 nan 0.000 0.560 28 P HA -0.043 nan 4.420 nan 0.000 0.218 28 P C 2.086 179.386 177.300 0.001 0.000 1.148 28 P CA 1.671 64.763 63.100 -0.013 0.000 0.822 28 P CB -0.454 31.230 31.700 -0.028 0.000 0.784 29 G N -0.189 108.613 108.800 0.003 0.000 2.446 29 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 29 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 29 G C 1.622 176.535 174.900 0.021 0.000 1.168 29 G CA 0.922 46.028 45.100 0.010 0.000 0.771 29 G HN 0.154 nan 8.290 nan 0.000 0.551 30 V N 1.484 121.410 119.914 0.020 0.000 2.237 30 V HA -0.054 4.067 4.120 0.000 0.000 0.245 30 V C 3.163 179.290 176.094 0.055 0.000 1.046 30 V CA 2.157 64.476 62.300 0.032 0.000 1.007 30 V CB -1.195 30.637 31.823 0.015 0.000 0.638 30 V HN 0.442 nan 8.190 nan 0.000 0.445 31 G N -1.246 107.576 108.800 0.038 0.000 2.418 31 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 31 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 31 G C 1.515 176.477 174.900 0.102 0.000 1.158 31 G CA 0.767 45.901 45.100 0.056 0.000 0.771 31 G HN 0.559 nan 8.290 nan 0.000 0.545 32 Q N -0.025 119.811 119.800 0.061 0.000 2.172 32 Q HA 0.037 4.377 4.340 0.000 0.000 0.200 32 Q C 2.808 178.840 176.000 0.054 0.000 0.964 32 Q CA 0.790 56.623 55.803 0.051 0.000 0.855 32 Q CB -0.224 28.527 28.738 0.022 0.000 0.918 32 Q HN 0.455 nan 8.270 nan 0.000 0.444 33 G N 0.191 109.027 108.800 0.061 0.000 2.418 33 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 33 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 33 G C 1.173 176.110 174.900 0.061 0.000 1.158 33 G CA 0.737 45.867 45.100 0.049 0.000 0.771 33 G HN 0.386 nan 8.290 nan 0.000 0.545 34 Y N 1.995 122.292 120.300 -0.005 0.000 2.145 34 Y HA -0.020 4.530 4.550 -0.000 0.000 0.286 34 Y C 2.922 178.820 175.900 -0.004 0.000 1.145 34 Y CA 1.624 59.722 58.100 -0.004 0.000 1.148 34 Y CB -0.389 38.068 38.460 -0.004 0.000 0.981 34 Y HN 0.244 nan 8.280 nan 0.000 0.507 35 A N 0.559 123.422 122.820 0.072 0.000 1.940 35 A HA -0.150 4.170 4.320 0.000 0.000 0.219 35 A C 2.402 179.929 177.584 -0.095 0.000 1.176 35 A CA 1.929 53.957 52.037 -0.014 0.000 0.631 35 A CB -1.500 17.538 19.000 0.063 0.000 0.814 35 A HN 0.643 nan 8.150 nan 0.000 0.446 36 A N -0.507 122.275 122.820 -0.064 0.000 1.902 36 A HA 0.142 4.462 4.320 0.000 0.000 0.217 36 A C 2.411 179.934 177.584 -0.100 0.000 1.181 36 A CA 1.857 53.857 52.037 -0.062 0.000 0.623 36 A CB -1.352 17.629 19.000 -0.032 0.000 0.818 36 A HN 0.724 nan 8.150 nan 0.000 0.443 37 G N -0.231 108.479 108.800 -0.149 0.000 2.418 37 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 37 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 37 G C 1.580 176.356 174.900 -0.207 0.000 1.158 37 G CA 1.038 46.035 45.100 -0.171 0.000 0.771 37 G HN 0.409 nan 8.290 nan 0.000 0.545 38 K N 0.927 121.144 120.400 -0.304 0.000 2.155 38 K HA 0.148 4.468 4.320 0.000 0.000 0.203 38 K C 2.788 179.309 176.600 -0.131 0.000 1.052 38 K CA 1.008 57.148 56.287 -0.245 0.000 0.948 38 K CB -0.597 31.723 32.500 -0.300 0.000 0.728 38 K HN 0.274 nan 8.250 nan 0.000 0.448 39 A N 1.097 123.853 122.820 -0.107 0.000 1.930 39 A HA -0.089 4.231 4.320 0.000 0.000 0.217 39 A C 2.488 180.039 177.584 -0.056 0.000 1.175 39 A CA 1.270 53.268 52.037 -0.064 0.000 0.627 39 A CB -0.559 18.412 19.000 -0.049 0.000 0.815 39 A HN 0.040 nan 8.150 nan 0.000 0.443 40 V N 0.053 119.929 119.914 -0.063 0.000 2.295 40 V HA -0.262 3.858 4.120 0.000 0.000 0.246 40 V C 2.525 178.591 176.094 -0.047 0.000 1.049 40 V CA 2.286 64.556 62.300 -0.049 0.000 1.024 40 V CB -0.638 31.155 31.823 -0.050 0.000 0.648 40 V HN 0.791 nan 8.190 nan 0.000 0.447 41 E N -0.252 119.913 120.200 -0.060 0.000 2.153 41 E HA -0.196 4.154 4.350 0.000 0.000 0.194 41 E C 2.238 178.814 176.600 -0.039 0.000 0.988 41 E CA 1.530 57.900 56.400 -0.050 0.000 0.811 41 E CB -0.020 29.642 29.700 -0.064 0.000 0.746 41 E HN 0.569 nan 8.360 nan 0.000 0.466 42 S N -0.288 115.387 115.700 -0.042 0.000 2.425 42 S HA -0.079 4.391 4.470 0.000 0.000 0.225 42 S C 2.002 176.588 174.600 -0.023 0.000 1.024 42 S CA 0.823 59.004 58.200 -0.030 0.000 0.951 42 S CB 0.340 63.521 63.200 -0.031 0.000 0.796 42 S HN 0.416 nan 8.310 nan 0.000 0.498 43 V N 0.227 120.126 119.914 -0.024 0.000 2.667 43 V HA 0.143 4.263 4.120 0.000 0.000 0.252 43 V C 2.192 178.276 176.094 -0.017 0.000 1.065 43 V CA 1.204 63.493 62.300 -0.019 0.000 1.083 43 V CB -1.283 30.528 31.823 -0.019 0.000 0.692 43 V HN 0.364 nan 8.190 nan 0.000 0.468 44 A N 1.097 123.906 122.820 -0.019 0.000 1.898 44 A HA -0.070 4.250 4.320 0.000 0.000 0.216 44 A C 2.433 180.009 177.584 -0.013 0.000 1.181 44 A CA 1.709 53.737 52.037 -0.016 0.000 0.620 44 A CB -0.464 18.526 19.000 -0.018 0.000 0.819 44 A HN 0.550 nan 8.150 nan 0.000 0.442 45 R N -0.709 119.782 120.500 -0.014 0.000 2.240 45 R HA 0.064 4.404 4.340 0.000 0.000 0.203 45 R C -0.144 176.150 176.300 -0.010 0.000 1.011 45 R CA 0.692 56.785 56.100 -0.011 0.000 1.007 45 R CB 0.132 30.424 30.300 -0.012 0.000 0.911 45 R HN 0.599 nan 8.270 nan 0.000 0.468 46 Q N -0.327 119.466 119.800 -0.011 0.000 3.662 46 Q HA 0.193 4.533 4.340 0.000 0.000 0.237 46 Q C -2.418 173.577 176.000 -0.009 0.000 0.895 46 Q CA -1.491 54.307 55.803 -0.009 0.000 0.767 46 Q CB 1.773 30.506 28.738 -0.008 0.000 1.469 46 Q HN -0.044 nan 8.270 nan 0.000 0.424 47 P HA -0.229 nan 4.420 nan 0.000 0.218 47 P C 0.602 177.898 177.300 -0.007 0.000 1.146 47 P CA 1.485 64.581 63.100 -0.008 0.000 0.813 47 P CB 0.388 32.083 31.700 -0.007 0.000 0.778 48 E N 0.269 120.465 120.200 -0.006 0.000 2.153 48 E HA -0.080 4.270 4.350 0.000 0.000 0.194 48 E C 1.774 178.371 176.600 -0.005 0.000 0.988 48 E CA 1.335 57.732 56.400 -0.005 0.000 0.811 48 E CB -1.263 28.435 29.700 -0.004 0.000 0.746 48 E HN 0.190 nan 8.360 nan 0.000 0.466 49 A N 0.965 123.782 122.820 -0.006 0.000 2.359 49 A HA 0.085 4.405 4.320 0.000 0.000 0.240 49 A C 1.682 179.262 177.584 -0.007 0.000 1.306 49 A CA 0.076 52.109 52.037 -0.006 0.000 0.898 49 A CB -0.476 18.521 19.000 -0.006 0.000 0.956 49 A HN 0.119 nan 8.150 nan 0.000 0.497 50 K N 0.128 120.524 120.400 -0.007 0.000 2.103 50 K HA -0.139 4.181 4.320 0.000 0.000 0.207 50 K C 1.957 178.552 176.600 -0.007 0.000 1.048 50 K CA 1.603 57.885 56.287 -0.008 0.000 0.930 50 K CB -0.409 32.086 32.500 -0.008 0.000 0.716 50 K HN 0.418 nan 8.250 nan 0.000 0.444 51 G N 0.985 109.781 108.800 -0.006 0.000 2.433 51 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 51 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 51 G C 1.074 175.971 174.900 -0.004 0.000 1.186 51 G CA 1.143 46.240 45.100 -0.005 0.000 0.779 51 G HN 0.325 nan 8.290 nan 0.000 0.543 52 D N 0.407 120.805 120.400 -0.004 0.000 2.144 52 D HA -0.035 4.605 4.640 0.000 0.000 0.200 52 D C 2.559 178.856 176.300 -0.004 0.000 0.978 52 D CA 0.330 54.328 54.000 -0.003 0.000 0.833 52 D CB -0.138 40.661 40.800 -0.002 0.000 0.961 52 D HN 0.363 nan 8.370 nan 0.000 0.470 53 I N 0.478 121.044 120.570 -0.007 0.000 2.179 53 I HA -0.232 3.938 4.170 0.000 0.000 0.242 53 I C 2.326 178.437 176.117 -0.010 0.000 1.088 53 I CA 0.888 62.182 61.300 -0.010 0.000 1.357 53 I CB -0.050 37.942 38.000 -0.014 0.000 1.051 53 I HN -0.031 nan 8.210 nan 0.000 0.409 54 I N 0.057 120.621 120.570 -0.009 0.000 2.406 54 I HA -0.212 3.958 4.170 0.000 0.000 0.249 54 I C 2.710 178.823 176.117 -0.006 0.000 1.122 54 I CA 1.282 62.576 61.300 -0.009 0.000 1.431 54 I CB -0.202 37.792 38.000 -0.009 0.000 1.087 54 I HN 0.298 nan 8.210 nan 0.000 0.424 55 S N -0.314 115.384 115.700 -0.004 0.000 2.387 55 S HA -0.138 4.332 4.470 0.000 0.000 0.226 55 S C 1.947 176.547 174.600 -0.001 0.000 1.026 55 S CA 1.576 59.774 58.200 -0.002 0.000 0.972 55 S CB -0.679 62.520 63.200 -0.002 0.000 0.814 55 S HN 0.313 nan 8.310 nan 0.000 0.477 56 T N 2.193 116.747 114.554 -0.001 0.000 2.857 56 T HA 0.088 4.438 4.350 0.000 0.000 0.266 56 T C 1.711 176.413 174.700 0.003 0.000 1.048 56 T CA 1.379 63.480 62.100 0.002 0.000 1.139 56 T CB -0.375 68.495 68.868 0.003 0.000 0.874 56 T HN 0.452 nan 8.240 nan 0.000 0.455 57 M N 0.892 120.492 119.600 -0.001 0.000 2.117 57 M HA -0.096 4.384 4.480 0.000 0.000 0.262 57 M C 2.092 178.392 176.300 0.001 0.000 1.065 57 M CA 1.568 56.867 55.300 -0.002 0.000 1.114 57 M CB -0.228 32.366 32.600 -0.010 0.000 1.361 57 M HN 0.080 nan 8.290 nan 0.000 0.408 58 V N 0.723 120.636 119.914 -0.001 0.000 2.427 58 V HA -0.263 3.857 4.120 0.000 0.000 0.248 58 V C 2.383 178.477 176.094 -0.000 0.000 1.051 58 V CA 1.444 63.743 62.300 -0.002 0.000 1.048 58 V CB -0.627 31.194 31.823 -0.003 0.000 0.666 58 V HN 0.557 nan 8.190 nan 0.000 0.456 59 L N 0.360 121.584 121.223 0.002 0.000 1.994 59 L HA -0.108 4.232 4.340 0.000 0.000 0.208 59 L C 2.436 179.308 176.870 0.004 0.000 1.071 59 L CA 2.236 57.077 54.840 0.003 0.000 0.745 59 L CB -0.963 41.099 42.059 0.005 0.000 0.892 59 L HN 0.441 nan 8.230 nan 0.000 0.431 60 G N -1.273 107.532 108.800 0.009 0.000 2.422 60 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 60 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 60 G C 1.407 176.314 174.900 0.011 0.000 1.146 60 G CA 0.423 45.531 45.100 0.014 0.000 0.769 60 G HN 0.475 nan 8.290 nan 0.000 0.547 61 Q N -0.011 119.794 119.800 0.008 0.000 2.123 61 Q HA 0.093 4.433 4.340 0.000 0.000 0.199 61 Q C 3.022 179.017 176.000 -0.009 0.000 0.966 61 Q CA 0.951 56.756 55.803 0.004 0.000 0.845 61 Q CB -0.192 28.548 28.738 0.003 0.000 0.907 61 Q HN 0.472 nan 8.270 nan 0.000 0.439 62 A N 0.362 123.176 122.820 -0.010 0.000 1.902 62 A HA -0.153 4.167 4.320 0.000 0.000 0.217 62 A C 2.303 179.871 177.584 -0.028 0.000 1.181 62 A CA 1.347 53.373 52.037 -0.018 0.000 0.623 62 A CB -0.730 18.263 19.000 -0.011 0.000 0.818 62 A HN 0.214 nan 8.150 nan 0.000 0.443 63 V N -0.209 119.695 119.914 -0.017 0.000 2.343 63 V HA -0.248 3.872 4.120 0.000 0.000 0.247 63 V C 2.972 179.043 176.094 -0.038 0.000 1.051 63 V CA 1.928 64.216 62.300 -0.020 0.000 1.036 63 V CB -1.096 30.725 31.823 -0.003 0.000 0.654 63 V HN 0.611 nan 8.190 nan 0.000 0.451 64 A N -0.331 122.472 122.820 -0.028 0.000 2.121 64 A HA -0.184 4.136 4.320 0.000 0.000 0.218 64 A C 2.105 179.652 177.584 -0.062 0.000 1.154 64 A CA 1.629 53.645 52.037 -0.034 0.000 0.679 64 A CB -0.389 18.605 19.000 -0.010 0.000 0.795 64 A HN 0.583 nan 8.150 nan 0.000 0.458 65 E N 0.558 120.714 120.200 -0.073 0.000 2.371 65 E HA -0.093 4.257 4.350 0.000 0.000 0.194 65 E C 2.017 178.511 176.600 -0.178 0.000 1.012 65 E CA 1.160 57.504 56.400 -0.093 0.000 0.860 65 E CB -0.281 29.379 29.700 -0.067 0.000 0.811 65 E HN 0.652 nan 8.360 nan 0.000 0.502 66 S N -0.720 114.832 115.700 -0.246 0.000 2.370 66 S HA -0.227 4.243 4.470 0.000 0.000 0.226 66 S C 2.166 176.204 174.600 -0.936 0.000 1.033 66 S CA 1.750 59.643 58.200 -0.512 0.000 1.011 66 S CB -1.289 61.647 63.200 -0.439 0.000 0.852 66 S HN 0.427 nan 8.310 nan 0.000 0.457 67 T N -1.444 112.753 114.554 -0.595 0.000 2.995 67 T HA 0.206 4.556 4.350 0.000 0.000 0.269 67 T C 1.939 176.527 174.700 -0.187 0.000 1.091 67 T CA 0.912 62.777 62.100 -0.392 0.000 1.128 67 T CB -0.965 67.864 68.868 -0.064 0.000 0.891 67 T HN 0.486 nan 8.240 nan 0.000 0.492 68 G N 1.941 110.638 108.800 -0.171 0.000 2.402 68 G HA2 -0.038 3.922 3.960 0.000 0.000 0.216 68 G HA3 -0.038 3.922 3.960 0.000 0.000 0.216 68 G C 1.439 176.294 174.900 -0.075 0.000 1.162 68 G CA 0.568 45.617 45.100 -0.085 0.000 0.777 68 G HN 0.448 nan 8.290 nan 0.000 0.539 69 I N 0.331 120.813 120.570 -0.146 0.000 2.315 69 I HA -0.074 4.096 4.170 0.000 0.000 0.248 69 I C 2.499 178.644 176.117 0.045 0.000 1.117 69 I CA 0.521 61.778 61.300 -0.073 0.000 1.404 69 I CB -1.259 36.680 38.000 -0.101 0.000 1.071 69 I HN 0.139 nan 8.210 nan 0.000 0.419 70 Y N 1.229 121.536 120.300 0.012 0.000 2.145 70 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 70 Y C 3.009 178.918 175.900 0.014 0.000 1.145 70 Y CA 0.860 58.967 58.100 0.012 0.000 1.148 70 Y CB -1.466 37.000 38.460 0.010 0.000 0.981 70 Y HN 0.095 nan 8.280 nan 0.000 0.507 71 S N -0.019 115.781 115.700 0.167 0.000 2.368 71 S HA -0.146 4.324 4.470 0.000 0.000 0.225 71 S C 2.105 176.751 174.600 0.077 0.000 1.030 71 S CA 1.112 59.373 58.200 0.101 0.000 0.999 71 S CB -0.676 62.565 63.200 0.067 0.000 0.844 71 S HN 0.340 nan 8.310 nan 0.000 0.459 72 L N 1.763 123.025 121.223 0.065 0.000 2.042 72 L HA -0.038 4.302 4.340 0.000 0.000 0.210 72 L C 2.130 179.043 176.870 0.071 0.000 1.076 72 L CA 1.625 56.500 54.840 0.058 0.000 0.749 72 L CB -0.729 41.356 42.059 0.043 0.000 0.893 72 L HN 0.129 nan 8.230 nan 0.000 0.432 73 V N -0.351 119.614 119.914 0.085 0.000 2.358 73 V HA -0.254 3.866 4.120 0.000 0.000 0.246 73 V C 2.506 178.639 176.094 0.065 0.000 1.047 73 V CA 1.432 63.780 62.300 0.080 0.000 1.035 73 V CB -0.514 31.367 31.823 0.095 0.000 0.658 73 V HN 0.367 nan 8.190 nan 0.000 0.452 74 I N 0.587 121.197 120.570 0.066 0.000 2.315 74 I HA -0.177 3.993 4.170 0.000 0.000 0.248 74 I C 2.651 178.793 176.117 0.043 0.000 1.117 74 I CA 1.891 63.219 61.300 0.046 0.000 1.404 74 I CB -1.549 36.483 38.000 0.053 0.000 1.071 74 I HN 0.308 nan 8.210 nan 0.000 0.419 75 A N 0.593 123.442 122.820 0.050 0.000 1.930 75 A HA -0.110 4.210 4.320 0.000 0.000 0.217 75 A C 2.351 179.958 177.584 0.039 0.000 1.175 75 A CA 1.093 53.154 52.037 0.039 0.000 0.627 75 A CB -0.673 18.351 19.000 0.040 0.000 0.815 75 A HN 0.402 nan 8.150 nan 0.000 0.443 76 L N -0.815 120.453 121.223 0.076 0.000 2.240 76 L HA -0.032 4.308 4.340 0.000 0.000 0.211 76 L C 2.291 179.236 176.870 0.125 0.000 1.106 76 L CA 0.527 55.453 54.840 0.143 0.000 0.793 76 L CB -0.339 41.823 42.059 0.172 0.000 0.927 76 L HN 0.358 nan 8.230 nan 0.000 0.446 77 I N -0.276 120.331 120.570 0.061 0.000 2.202 77 I HA -0.289 3.881 4.170 0.000 0.000 0.242 77 I C 2.332 178.444 176.117 -0.008 0.000 1.091 77 I CA 1.281 62.595 61.300 0.024 0.000 1.368 77 I CB -0.092 37.899 38.000 -0.014 0.000 1.058 77 I HN 0.188 nan 8.210 nan 0.000 0.410 78 L N 0.055 121.272 121.223 -0.011 0.000 2.131 78 L HA -0.206 4.134 4.340 0.000 0.000 0.210 78 L C 2.341 179.184 176.870 -0.045 0.000 1.092 78 L CA 1.182 56.016 54.840 -0.010 0.000 0.759 78 L CB -0.322 41.755 42.059 0.030 0.000 0.903 78 L HN 0.296 nan 8.230 nan 0.000 0.435 79 L N -2.410 118.749 121.223 -0.106 0.000 2.202 79 L HA -0.102 4.238 4.340 0.000 0.000 0.205 79 L C 1.634 178.278 176.870 -0.376 0.000 1.083 79 L CA 1.175 55.833 54.840 -0.303 0.000 0.790 79 L CB -0.164 41.584 42.059 -0.519 0.000 0.942 79 L HN 0.242 nan 8.230 nan 0.000 0.452 80 Y N -1.377 118.925 120.300 0.002 0.000 2.432 80 Y HA 0.395 4.945 4.550 -0.000 0.000 0.252 80 Y C 1.069 176.963 175.900 -0.010 0.000 1.097 80 Y CA -0.052 58.047 58.100 -0.002 0.000 1.250 80 Y CB 0.839 39.299 38.460 -0.001 0.000 1.245 80 Y HN -0.003 nan 8.280 nan 0.000 0.522 81 A N 0.491 123.374 122.820 0.105 0.000 3.045 81 A HA 0.146 4.466 4.320 0.000 0.000 0.244 81 A C -0.623 176.948 177.584 -0.022 0.000 0.917 81 A CA -0.512 51.549 52.037 0.041 0.000 1.075 81 A CB -0.372 18.648 19.000 0.033 0.000 1.202 81 A HN 0.202 nan 8.150 nan 0.000 0.486 82 N N 1.776 120.461 118.700 -0.025 0.000 2.411 82 N HA 0.063 4.803 4.740 0.000 0.000 0.265 82 N C -1.734 173.699 175.510 -0.127 0.000 1.266 82 N CA -0.458 52.549 53.050 -0.072 0.000 0.889 82 N CB 1.245 39.731 38.487 -0.003 0.000 1.069 82 N HN 0.156 nan 8.380 nan 0.000 0.476 83 P HA 0.093 nan 4.420 nan 0.000 0.245 83 P C 0.554 177.684 177.300 -0.283 0.000 1.206 83 P CA 0.587 63.494 63.100 -0.322 0.000 0.781 83 P CB 0.075 31.505 31.700 -0.451 0.000 0.994 84 F N 0.029 119.984 119.950 0.009 0.000 2.317 84 F HA -0.068 4.459 4.527 0.000 0.000 0.293 84 F C 2.381 178.187 175.800 0.011 0.000 1.085 84 F CA 0.392 58.397 58.000 0.009 0.000 1.390 84 F CB -0.880 38.125 39.000 0.008 0.000 1.077 84 F HN -0.278 nan 8.300 nan 0.000 0.517 85 V N -1.309 118.708 119.914 0.173 0.000 2.469 85 V HA -0.136 3.984 4.120 0.000 0.000 0.251 85 V C 2.154 178.293 176.094 0.075 0.000 1.064 85 V CA 2.108 64.473 62.300 0.108 0.000 1.066 85 V CB -1.752 30.115 31.823 0.074 0.000 0.667 85 V HN 0.327 nan 8.190 nan 0.000 0.461 86 G N 0.027 108.861 108.800 0.057 0.000 2.511 86 G HA2 0.021 3.981 3.960 0.000 0.000 0.217 86 G HA3 0.021 3.981 3.960 0.000 0.000 0.217 86 G C 1.468 176.396 174.900 0.046 0.000 1.133 86 G CA 0.649 45.772 45.100 0.038 0.000 0.792 86 G HN 0.544 nan 8.290 nan 0.000 0.539 87 L N 0.181 121.447 121.223 0.071 0.000 2.492 87 L HA 0.266 4.606 4.340 0.000 0.000 0.223 87 L C 0.718 177.626 176.870 0.063 0.000 1.132 87 L CA -0.155 54.728 54.840 0.073 0.000 0.850 87 L CB -0.174 41.952 42.059 0.112 0.000 0.966 87 L HN 0.082 nan 8.230 nan 0.000 0.454 88 L N 0.953 122.216 121.223 0.066 0.000 2.361 88 L HA 0.331 4.671 4.340 0.000 0.000 0.278 88 L C 1.082 177.974 176.870 0.036 0.000 1.113 88 L CA 0.104 54.975 54.840 0.050 0.000 0.849 88 L CB 0.031 42.124 42.059 0.057 0.000 1.155 88 L HN 0.258 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.816 108.800 0.026 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.111 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925