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_C 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 -0.127 0.000 0.988 1 M CB 0.000 32.471 32.600 -0.214 0.000 1.302 2 D N 2.887 123.307 120.400 0.034 0.000 2.388 2 D HA 0.365 5.005 4.640 0.000 0.000 0.254 2 D C 0.699 177.054 176.300 0.092 0.000 1.111 2 D CA -0.699 53.341 54.000 0.066 0.000 0.993 2 D CB 0.930 41.780 40.800 0.084 0.000 1.118 2 D HN 0.698 nan 8.370 nan 0.000 0.502 3 M N 0.877 120.519 119.600 0.070 0.000 2.229 3 M HA 0.040 4.520 4.480 0.000 0.000 0.264 3 M C 1.341 177.693 176.300 0.086 0.000 1.063 3 M CA 1.102 56.442 55.300 0.067 0.000 1.114 3 M CB -0.680 31.948 32.600 0.046 0.000 1.387 3 M HN 0.599 nan 8.290 nan 0.000 0.420 4 L N -0.586 120.690 121.223 0.088 0.000 2.056 4 L HA -0.083 4.257 4.340 0.000 0.000 0.207 4 L C 2.123 179.054 176.870 0.102 0.000 1.078 4 L CA 1.855 56.737 54.840 0.070 0.000 0.749 4 L CB -1.110 40.973 42.059 0.040 0.000 0.901 4 L HN 0.431 nan 8.230 nan 0.000 0.433 5 F N -0.345 119.605 119.950 0.000 0.000 2.146 5 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 5 F C 2.324 178.121 175.800 -0.005 0.000 1.096 5 F CA 1.190 59.188 58.000 -0.003 0.000 1.275 5 F CB -0.060 38.937 39.000 -0.004 0.000 1.008 5 F HN 0.193 nan 8.300 nan 0.000 0.480 6 A N 0.194 123.181 122.820 0.278 0.000 1.877 6 A HA -0.214 4.106 4.320 0.000 0.000 0.216 6 A C 2.125 179.781 177.584 0.120 0.000 1.186 6 A CA 1.796 53.925 52.037 0.154 0.000 0.620 6 A CB -0.624 18.422 19.000 0.077 0.000 0.822 6 A HN 0.383 nan 8.150 nan 0.000 0.443 7 K N -0.974 119.486 120.400 0.099 0.000 2.097 7 K HA -0.087 4.233 4.320 0.000 0.000 0.206 7 K C 2.103 178.738 176.600 0.057 0.000 1.049 7 K CA 1.633 57.963 56.287 0.071 0.000 0.933 7 K CB -0.351 32.182 32.500 0.055 0.000 0.717 7 K HN 0.464 nan 8.250 nan 0.000 0.442 8 T N 0.916 115.501 114.554 0.051 0.000 2.708 8 T HA -0.126 4.224 4.350 0.000 0.000 0.266 8 T C 1.954 176.666 174.700 0.020 0.000 1.037 8 T CA 1.661 63.762 62.100 0.001 0.000 1.146 8 T CB -0.146 68.665 68.868 -0.094 0.000 0.865 8 T HN 0.230 nan 8.240 nan 0.000 0.435 9 V N -0.144 119.817 119.914 0.079 0.000 2.788 9 V HA 0.065 4.185 4.120 0.000 0.000 0.251 9 V C 2.264 178.372 176.094 0.023 0.000 1.068 9 V CA 0.892 63.233 62.300 0.067 0.000 1.090 9 V CB -0.692 31.212 31.823 0.135 0.000 0.710 9 V HN 0.288 nan 8.190 nan 0.000 0.467 10 V N 0.291 120.219 119.914 0.024 0.000 2.427 10 V HA -0.129 3.991 4.120 0.000 0.000 0.248 10 V C 2.554 178.669 176.094 0.034 0.000 1.051 10 V CA 2.450 64.744 62.300 -0.011 0.000 1.048 10 V CB -0.264 31.570 31.823 0.019 0.000 0.666 10 V HN 0.537 nan 8.190 nan 0.000 0.456 11 L N -0.430 120.822 121.223 0.048 0.000 2.072 11 L HA -0.047 4.293 4.340 0.000 0.000 0.205 11 L C 2.699 179.582 176.870 0.022 0.000 1.079 11 L CA 1.310 56.178 54.840 0.046 0.000 0.752 11 L CB -0.758 41.319 42.059 0.029 0.000 0.906 11 L HN 0.343 nan 8.230 nan 0.000 0.436 12 A N 0.281 123.105 122.820 0.008 0.000 1.908 12 A HA -0.197 4.123 4.320 0.000 0.000 0.218 12 A C 2.503 180.087 177.584 0.000 0.000 1.181 12 A CA 1.806 53.842 52.037 -0.002 0.000 0.627 12 A CB -0.679 18.317 19.000 -0.008 0.000 0.818 12 A HN 0.397 nan 8.150 nan 0.000 0.445 13 A N -0.819 121.999 122.820 -0.003 0.000 1.969 13 A HA -0.018 4.302 4.320 0.000 0.000 0.218 13 A C 2.386 179.977 177.584 0.013 0.000 1.169 13 A CA 1.919 53.948 52.037 -0.013 0.000 0.635 13 A CB -0.644 18.322 19.000 -0.057 0.000 0.810 13 A HN 0.443 nan 8.150 nan 0.000 0.445 14 S N -0.276 115.450 115.700 0.044 0.000 2.387 14 S HA 0.068 4.538 4.470 0.000 0.000 0.226 14 S C 2.288 176.913 174.600 0.043 0.000 1.026 14 S CA 0.906 59.160 58.200 0.089 0.000 0.972 14 S CB -0.329 62.953 63.200 0.135 0.000 0.814 14 S HN 0.771 nan 8.310 nan 0.000 0.477 15 A N 1.229 124.059 122.820 0.016 0.000 1.877 15 A HA -0.048 4.273 4.320 0.000 0.000 0.216 15 A C 2.313 179.899 177.584 0.004 0.000 1.186 15 A CA 1.488 53.524 52.037 -0.002 0.000 0.620 15 A CB -0.911 18.081 19.000 -0.012 0.000 0.822 15 A HN 0.336 nan 8.150 nan 0.000 0.443 16 V N -0.091 119.827 119.914 0.007 0.000 2.343 16 V HA -0.169 3.951 4.120 0.000 0.000 0.247 16 V C 2.822 178.926 176.094 0.016 0.000 1.051 16 V CA 1.963 64.268 62.300 0.008 0.000 1.036 16 V CB -1.425 30.401 31.823 0.004 0.000 0.654 16 V HN 0.617 nan 8.190 nan 0.000 0.451 17 G N -0.505 108.311 108.800 0.026 0.000 2.422 17 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 17 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 17 G C 1.748 176.671 174.900 0.039 0.000 1.146 17 G CA 1.086 46.209 45.100 0.039 0.000 0.769 17 G HN 0.606 nan 8.290 nan 0.000 0.547 18 A N 0.848 123.688 122.820 0.034 0.000 1.873 18 A HA 0.214 4.535 4.320 0.000 0.000 0.215 18 A C 2.723 180.321 177.584 0.022 0.000 1.186 18 A CA 1.978 54.032 52.037 0.028 0.000 0.616 18 A CB -1.064 17.943 19.000 0.012 0.000 0.823 18 A HN 0.507 nan 8.150 nan 0.000 0.442 19 G N -1.080 107.729 108.800 0.015 0.000 2.422 19 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 19 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 19 G C 1.546 176.456 174.900 0.017 0.000 1.146 19 G CA 1.666 46.774 45.100 0.013 0.000 0.769 19 G HN 0.429 nan 8.290 nan 0.000 0.547 20 T N 1.540 116.105 114.554 0.019 0.000 2.821 20 T HA 0.061 4.411 4.350 0.000 0.000 0.267 20 T C 2.805 177.521 174.700 0.025 0.000 1.046 20 T CA 1.335 63.447 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 0.366 nan 8.240 nan 0.000 0.454 21 A N 1.743 124.582 122.820 0.031 0.000 1.972 21 A HA -0.042 4.278 4.320 0.000 0.000 0.219 21 A C 2.134 179.740 177.584 0.036 0.000 1.169 21 A CA 1.178 53.238 52.037 0.039 0.000 0.635 21 A CB -0.516 18.512 19.000 0.047 0.000 0.810 21 A HN 0.311 nan 8.150 nan 0.000 0.446 22 M N -0.307 119.311 119.600 0.029 0.000 2.549 22 M HA 0.077 4.557 4.480 0.000 0.000 0.260 22 M C 1.697 178.009 176.300 0.020 0.000 1.076 22 M CA 0.547 55.862 55.300 0.025 0.000 1.090 22 M CB -1.181 31.432 32.600 0.022 0.000 1.418 22 M HN 0.431 nan 8.290 nan 0.000 0.486 23 I N 0.189 120.771 120.570 0.020 0.000 2.567 23 I HA -0.231 3.939 4.170 0.000 0.000 0.257 23 I C 2.364 178.490 176.117 0.015 0.000 1.184 23 I CA 0.790 62.099 61.300 0.016 0.000 1.451 23 I CB -0.541 37.469 38.000 0.015 0.000 1.089 23 I HN 0.210 nan 8.210 nan 0.000 0.441 24 A N 1.056 123.888 122.820 0.020 0.000 2.076 24 A HA -0.128 4.193 4.320 0.000 0.000 0.220 24 A C 2.412 180.001 177.584 0.008 0.000 1.160 24 A CA 1.607 53.655 52.037 0.018 0.000 0.653 24 A CB -1.203 17.815 19.000 0.030 0.000 0.801 24 A HN 0.471 nan 8.150 nan 0.000 0.455 25 G N 0.186 108.990 108.800 0.007 0.000 2.479 25 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 25 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 25 G C 1.397 176.297 174.900 0.001 0.000 1.115 25 G CA 1.005 46.106 45.100 0.001 0.000 0.757 25 G HN 0.539 nan 8.290 nan 0.000 0.560 26 I N 1.226 121.798 120.570 0.004 0.000 2.194 26 I HA -0.180 3.990 4.170 0.000 0.000 0.246 26 I C 3.045 179.163 176.117 0.002 0.000 1.093 26 I CA 1.107 62.410 61.300 0.004 0.000 1.355 26 I CB -0.526 37.478 38.000 0.005 0.000 1.046 26 I HN 0.255 nan 8.210 nan 0.000 0.413 27 G N 1.657 110.456 108.800 -0.001 0.000 2.511 27 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 27 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 27 G C -0.556 174.341 174.900 -0.005 0.000 1.218 27 G CA 0.802 45.899 45.100 -0.004 0.000 0.788 27 G HN 0.296 nan 8.290 nan 0.000 0.560 28 P HA -0.054 nan 4.420 nan 0.000 0.217 28 P C 2.045 179.346 177.300 0.002 0.000 1.148 28 P CA 1.693 64.786 63.100 -0.012 0.000 0.828 28 P CB -0.419 31.265 31.700 -0.027 0.000 0.783 29 G N -0.381 108.421 108.800 0.004 0.000 2.421 29 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 29 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 29 G C 1.609 176.522 174.900 0.022 0.000 1.171 29 G CA 0.738 45.844 45.100 0.011 0.000 0.775 29 G HN 0.149 nan 8.290 nan 0.000 0.543 30 V N 1.524 121.450 119.914 0.021 0.000 2.237 30 V HA -0.054 4.066 4.120 0.000 0.000 0.245 30 V C 3.161 179.289 176.094 0.057 0.000 1.046 30 V CA 2.151 64.471 62.300 0.033 0.000 1.007 30 V CB -1.186 30.647 31.823 0.016 0.000 0.638 30 V HN 0.429 nan 8.190 nan 0.000 0.445 31 G N -1.211 107.613 108.800 0.039 0.000 2.418 31 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 31 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 31 G C 1.514 176.476 174.900 0.104 0.000 1.158 31 G CA 0.793 45.928 45.100 0.057 0.000 0.771 31 G HN 0.560 nan 8.290 nan 0.000 0.545 32 Q N -0.036 119.802 119.800 0.062 0.000 2.224 32 Q HA 0.038 4.378 4.340 0.000 0.000 0.203 32 Q C 2.793 178.825 176.000 0.054 0.000 0.970 32 Q CA 0.809 56.642 55.803 0.051 0.000 0.865 32 Q CB -0.209 28.542 28.738 0.022 0.000 0.922 32 Q HN 0.458 nan 8.270 nan 0.000 0.445 33 G N 0.073 108.910 108.800 0.062 0.000 2.408 33 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 33 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 33 G C 1.167 176.102 174.900 0.058 0.000 1.150 33 G CA 0.622 45.751 45.100 0.048 0.000 0.776 33 G HN 0.384 nan 8.290 nan 0.000 0.542 34 Y N 1.984 122.281 120.300 -0.005 0.000 2.145 34 Y HA 0.012 4.562 4.550 0.000 0.000 0.286 34 Y C 2.900 178.797 175.900 -0.004 0.000 1.145 34 Y CA 1.551 59.648 58.100 -0.004 0.000 1.148 34 Y CB -0.364 38.093 38.460 -0.004 0.000 0.981 34 Y HN 0.237 nan 8.280 nan 0.000 0.507 35 A N 0.628 123.488 122.820 0.066 0.000 1.940 35 A HA -0.146 4.174 4.320 0.000 0.000 0.219 35 A C 2.400 179.925 177.584 -0.098 0.000 1.176 35 A CA 1.899 53.924 52.037 -0.021 0.000 0.631 35 A CB -1.499 17.537 19.000 0.060 0.000 0.814 35 A HN 0.643 nan 8.150 nan 0.000 0.446 36 A N -0.531 122.249 122.820 -0.066 0.000 1.933 36 A HA 0.134 4.454 4.320 0.000 0.000 0.218 36 A C 2.385 179.908 177.584 -0.103 0.000 1.175 36 A CA 1.861 53.860 52.037 -0.064 0.000 0.628 36 A CB -1.289 17.691 19.000 -0.034 0.000 0.814 36 A HN 0.714 nan 8.150 nan 0.000 0.444 37 G N -0.347 108.360 108.800 -0.156 0.000 2.408 37 G HA2 -0.169 3.792 3.960 0.000 0.000 0.217 37 G HA3 -0.169 3.792 3.960 0.000 0.000 0.217 37 G C 1.577 176.352 174.900 -0.208 0.000 1.150 37 G CA 0.943 45.939 45.100 -0.173 0.000 0.776 37 G HN 0.400 nan 8.290 nan 0.000 0.542 38 K N 0.978 121.196 120.400 -0.304 0.000 2.155 38 K HA 0.147 4.467 4.320 0.000 0.000 0.203 38 K C 2.783 179.304 176.600 -0.131 0.000 1.052 38 K CA 1.018 57.158 56.287 -0.245 0.000 0.948 38 K CB -0.617 31.704 32.500 -0.299 0.000 0.728 38 K HN 0.264 nan 8.250 nan 0.000 0.448 39 A N 1.107 123.862 122.820 -0.109 0.000 1.930 39 A HA -0.090 4.230 4.320 0.000 0.000 0.217 39 A C 2.490 180.041 177.584 -0.056 0.000 1.175 39 A CA 1.285 53.283 52.037 -0.065 0.000 0.627 39 A CB -0.567 18.403 19.000 -0.050 0.000 0.815 39 A HN 0.041 nan 8.150 nan 0.000 0.443 40 V N 0.040 119.915 119.914 -0.064 0.000 2.295 40 V HA -0.261 3.859 4.120 0.000 0.000 0.246 40 V C 2.526 178.592 176.094 -0.047 0.000 1.049 40 V CA 2.292 64.562 62.300 -0.050 0.000 1.024 40 V CB -0.625 31.167 31.823 -0.051 0.000 0.648 40 V HN 0.792 nan 8.190 nan 0.000 0.447 41 E N -0.277 119.888 120.200 -0.060 0.000 2.153 41 E HA -0.189 4.162 4.350 0.000 0.000 0.194 41 E C 2.241 178.818 176.600 -0.039 0.000 0.988 41 E CA 1.491 57.861 56.400 -0.050 0.000 0.811 41 E CB -0.013 29.649 29.700 -0.063 0.000 0.746 41 E HN 0.568 nan 8.360 nan 0.000 0.466 42 S N -0.247 115.428 115.700 -0.041 0.000 2.425 42 S HA -0.080 4.390 4.470 0.000 0.000 0.225 42 S C 2.000 176.586 174.600 -0.023 0.000 1.024 42 S CA 0.835 59.017 58.200 -0.030 0.000 0.951 42 S CB 0.341 63.522 63.200 -0.031 0.000 0.796 42 S HN 0.416 nan 8.310 nan 0.000 0.498 43 V N 0.134 120.033 119.914 -0.024 0.000 2.871 43 V HA 0.163 4.284 4.120 0.000 0.000 0.256 43 V C 2.153 178.237 176.094 -0.017 0.000 1.082 43 V CA 1.181 63.469 62.300 -0.019 0.000 1.105 43 V CB -1.231 30.581 31.823 -0.019 0.000 0.713 43 V HN 0.363 nan 8.190 nan 0.000 0.473 44 A N 0.869 123.678 122.820 -0.019 0.000 1.897 44 A HA -0.050 4.270 4.320 0.000 0.000 0.215 44 A C 2.449 180.025 177.584 -0.013 0.000 1.181 44 A CA 1.642 53.670 52.037 -0.016 0.000 0.620 44 A CB -0.484 18.506 19.000 -0.018 0.000 0.821 44 A HN 0.516 nan 8.150 nan 0.000 0.443 45 R N -0.741 119.751 120.500 -0.014 0.000 2.119 45 R HA 0.023 4.363 4.340 0.000 0.000 0.222 45 R C 0.005 176.299 176.300 -0.010 0.000 1.088 45 R CA 1.046 57.139 56.100 -0.012 0.000 0.984 45 R CB 0.057 30.349 30.300 -0.012 0.000 0.884 45 R HN 0.575 nan 8.270 nan 0.000 0.447 46 Q N -0.638 119.156 119.800 -0.011 0.000 3.484 46 Q HA 0.188 4.528 4.340 0.000 0.000 0.255 46 Q C -2.397 173.597 176.000 -0.009 0.000 0.909 46 Q CA -1.488 54.310 55.803 -0.009 0.000 0.774 46 Q CB 1.859 30.592 28.738 -0.008 0.000 1.431 46 Q HN -0.004 nan 8.270 nan 0.000 0.423 47 P HA -0.219 nan 4.420 nan 0.000 0.218 47 P C 0.572 177.868 177.300 -0.007 0.000 1.146 47 P CA 1.443 64.538 63.100 -0.008 0.000 0.813 47 P CB 0.386 32.082 31.700 -0.007 0.000 0.778 48 E N 0.018 120.214 120.200 -0.006 0.000 2.204 48 E HA -0.044 4.306 4.350 0.000 0.000 0.194 48 E C 1.691 178.288 176.600 -0.005 0.000 0.989 48 E CA 1.194 57.591 56.400 -0.005 0.000 0.824 48 E CB -1.088 28.609 29.700 -0.004 0.000 0.756 48 E HN 0.194 nan 8.360 nan 0.000 0.477 49 A N 0.896 123.712 122.820 -0.006 0.000 2.415 49 A HA 0.131 4.451 4.320 0.000 0.000 0.248 49 A C 1.664 179.244 177.584 -0.007 0.000 1.299 49 A CA -0.084 51.950 52.037 -0.006 0.000 0.899 49 A CB -0.353 18.643 19.000 -0.006 0.000 0.997 49 A HN 0.105 nan 8.150 nan 0.000 0.506 50 K N 0.219 120.615 120.400 -0.008 0.000 2.063 50 K HA -0.154 4.166 4.320 0.000 0.000 0.208 50 K C 1.952 178.547 176.600 -0.008 0.000 1.048 50 K CA 1.690 57.971 56.287 -0.009 0.000 0.928 50 K CB -0.412 32.083 32.500 -0.008 0.000 0.713 50 K HN 0.419 nan 8.250 nan 0.000 0.442 51 G N 0.979 109.775 108.800 -0.006 0.000 2.459 51 G HA2 -0.266 3.695 3.960 0.000 0.000 0.217 51 G HA3 -0.266 3.695 3.960 0.000 0.000 0.217 51 G C 1.075 175.972 174.900 -0.005 0.000 1.183 51 G CA 1.168 46.265 45.100 -0.005 0.000 0.776 51 G HN 0.330 nan 8.290 nan 0.000 0.552 52 D N 0.380 120.777 120.400 -0.004 0.000 2.144 52 D HA -0.035 4.605 4.640 0.000 0.000 0.199 52 D C 2.540 178.838 176.300 -0.005 0.000 0.984 52 D CA 0.331 54.329 54.000 -0.003 0.000 0.834 52 D CB -0.121 40.678 40.800 -0.003 0.000 0.955 52 D HN 0.365 nan 8.370 nan 0.000 0.465 53 I N 0.428 120.994 120.570 -0.007 0.000 2.179 53 I HA -0.220 3.950 4.170 0.000 0.000 0.242 53 I C 2.317 178.428 176.117 -0.011 0.000 1.088 53 I CA 0.844 62.138 61.300 -0.010 0.000 1.357 53 I CB -0.017 37.975 38.000 -0.014 0.000 1.051 53 I HN -0.035 nan 8.210 nan 0.000 0.409 54 I N 0.035 120.599 120.570 -0.010 0.000 2.406 54 I HA -0.215 3.955 4.170 0.000 0.000 0.249 54 I C 2.722 178.835 176.117 -0.006 0.000 1.122 54 I CA 1.293 62.588 61.300 -0.009 0.000 1.431 54 I CB -0.208 37.786 38.000 -0.009 0.000 1.087 54 I HN 0.293 nan 8.210 nan 0.000 0.424 55 S N -0.255 115.442 115.700 -0.005 0.000 2.387 55 S HA -0.144 4.326 4.470 0.000 0.000 0.226 55 S C 1.954 176.553 174.600 -0.001 0.000 1.026 55 S CA 1.626 59.825 58.200 -0.003 0.000 0.972 55 S CB -0.691 62.508 63.200 -0.002 0.000 0.814 55 S HN 0.317 nan 8.310 nan 0.000 0.477 56 T N 2.197 116.751 114.554 -0.001 0.000 2.821 56 T HA 0.080 4.430 4.350 0.000 0.000 0.267 56 T C 1.715 176.416 174.700 0.003 0.000 1.046 56 T CA 1.395 63.496 62.100 0.002 0.000 1.139 56 T CB -0.377 68.492 68.868 0.002 0.000 0.871 56 T HN 0.459 nan 8.240 nan 0.000 0.454 57 M N 0.897 120.496 119.600 -0.002 0.000 2.117 57 M HA -0.099 4.381 4.480 0.000 0.000 0.262 57 M C 2.116 178.416 176.300 0.000 0.000 1.065 57 M CA 1.580 56.879 55.300 -0.002 0.000 1.114 57 M CB -0.250 32.343 32.600 -0.011 0.000 1.361 57 M HN 0.081 nan 8.290 nan 0.000 0.408 58 V N 0.814 120.727 119.914 -0.002 0.000 2.358 58 V HA -0.277 3.843 4.120 0.000 0.000 0.246 58 V C 2.420 178.513 176.094 -0.001 0.000 1.047 58 V CA 1.557 63.855 62.300 -0.002 0.000 1.035 58 V CB -0.692 31.129 31.823 -0.003 0.000 0.658 58 V HN 0.562 nan 8.190 nan 0.000 0.452 59 L N 0.364 121.587 121.223 0.001 0.000 1.989 59 L HA -0.137 4.203 4.340 0.000 0.000 0.211 59 L C 2.430 179.302 176.870 0.004 0.000 1.071 59 L CA 2.320 57.162 54.840 0.002 0.000 0.749 59 L CB -0.989 41.073 42.059 0.004 0.000 0.890 59 L HN 0.450 nan 8.230 nan 0.000 0.431 60 G N -1.347 107.458 108.800 0.008 0.000 2.422 60 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 60 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 60 G C 1.408 176.314 174.900 0.011 0.000 1.146 60 G CA 0.412 45.520 45.100 0.013 0.000 0.769 60 G HN 0.479 nan 8.290 nan 0.000 0.547 61 Q N 0.001 119.806 119.800 0.008 0.000 2.123 61 Q HA 0.089 4.429 4.340 0.000 0.000 0.199 61 Q C 3.019 179.014 176.000 -0.009 0.000 0.966 61 Q CA 0.953 56.758 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 0.473 nan 8.270 nan 0.000 0.439 62 A N 0.361 123.175 122.820 -0.010 0.000 1.902 62 A HA -0.151 4.170 4.320 0.000 0.000 0.217 62 A C 2.301 179.867 177.584 -0.029 0.000 1.181 62 A CA 1.333 53.358 52.037 -0.019 0.000 0.623 62 A CB -0.703 18.290 19.000 -0.012 0.000 0.818 62 A HN 0.212 nan 8.150 nan 0.000 0.443 63 V N -0.225 119.678 119.914 -0.018 0.000 2.343 63 V HA -0.237 3.883 4.120 0.000 0.000 0.247 63 V C 2.965 179.036 176.094 -0.039 0.000 1.051 63 V CA 1.894 64.181 62.300 -0.021 0.000 1.036 63 V CB -1.090 30.731 31.823 -0.004 0.000 0.654 63 V HN 0.607 nan 8.190 nan 0.000 0.451 64 A N -0.320 122.483 122.820 -0.029 0.000 2.172 64 A HA -0.183 4.137 4.320 0.000 0.000 0.216 64 A C 2.107 179.654 177.584 -0.062 0.000 1.154 64 A CA 1.633 53.649 52.037 -0.034 0.000 0.701 64 A CB -0.384 18.611 19.000 -0.009 0.000 0.789 64 A HN 0.580 nan 8.150 nan 0.000 0.465 65 E N 0.564 120.720 120.200 -0.074 0.000 2.299 65 E HA -0.097 4.253 4.350 0.000 0.000 0.193 65 E C 2.042 178.537 176.600 -0.176 0.000 0.998 65 E CA 1.186 57.530 56.400 -0.093 0.000 0.851 65 E CB -0.291 29.368 29.700 -0.068 0.000 0.795 65 E HN 0.644 nan 8.360 nan 0.000 0.492 66 S N -0.614 114.940 115.700 -0.243 0.000 2.370 66 S HA -0.246 4.225 4.470 0.000 0.000 0.226 66 S C 2.175 176.229 174.600 -0.910 0.000 1.033 66 S CA 1.897 59.796 58.200 -0.502 0.000 1.011 66 S CB -1.370 61.574 63.200 -0.427 0.000 0.852 66 S HN 0.438 nan 8.310 nan 0.000 0.457 67 T N -1.457 112.748 114.554 -0.583 0.000 2.995 67 T HA 0.204 4.554 4.350 0.000 0.000 0.269 67 T C 1.960 176.554 174.700 -0.177 0.000 1.091 67 T CA 0.937 62.808 62.100 -0.382 0.000 1.128 67 T CB -1.042 67.789 68.868 -0.063 0.000 0.891 67 T HN 0.495 nan 8.240 nan 0.000 0.492 68 G N 2.003 110.705 108.800 -0.163 0.000 2.418 68 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 68 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 68 G C 1.442 176.300 174.900 -0.070 0.000 1.158 68 G CA 0.654 45.705 45.100 -0.081 0.000 0.771 68 G HN 0.455 nan 8.290 nan 0.000 0.545 69 I N 0.204 120.690 120.570 -0.140 0.000 2.315 69 I HA -0.054 4.116 4.170 0.000 0.000 0.248 69 I C 2.500 178.648 176.117 0.053 0.000 1.117 69 I CA 0.474 61.734 61.300 -0.066 0.000 1.404 69 I CB -1.243 36.698 38.000 -0.098 0.000 1.071 69 I HN 0.137 nan 8.210 nan 0.000 0.419 70 Y N 1.252 121.559 120.300 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 0.851 58.958 58.100 0.012 0.000 1.148 70 Y CB -1.469 36.997 38.460 0.010 0.000 0.981 70 Y HN 0.092 nan 8.280 nan 0.000 0.507 71 S N -0.046 115.754 115.700 0.168 0.000 2.382 71 S HA -0.142 4.328 4.470 0.000 0.000 0.228 71 S C 2.096 176.743 174.600 0.077 0.000 1.027 71 S CA 1.085 59.346 58.200 0.102 0.000 0.991 71 S CB -0.646 62.596 63.200 0.069 0.000 0.823 71 S HN 0.336 nan 8.310 nan 0.000 0.469 72 L N 1.711 122.974 121.223 0.067 0.000 2.046 72 L HA -0.021 4.319 4.340 0.000 0.000 0.208 72 L C 2.129 179.042 176.870 0.071 0.000 1.077 72 L CA 1.594 56.469 54.840 0.058 0.000 0.747 72 L CB -0.717 41.368 42.059 0.044 0.000 0.896 72 L HN 0.122 nan 8.230 nan 0.000 0.432 73 V N -0.291 119.674 119.914 0.085 0.000 2.343 73 V HA -0.266 3.854 4.120 0.000 0.000 0.247 73 V C 2.518 178.650 176.094 0.064 0.000 1.051 73 V CA 1.498 63.845 62.300 0.079 0.000 1.036 73 V CB -0.539 31.340 31.823 0.094 0.000 0.654 73 V HN 0.367 nan 8.190 nan 0.000 0.451 74 I N 0.574 121.183 120.570 0.065 0.000 2.226 74 I HA -0.188 3.982 4.170 0.000 0.000 0.245 74 I C 2.665 178.807 176.117 0.042 0.000 1.100 74 I CA 1.912 63.240 61.300 0.046 0.000 1.374 74 I CB -1.550 36.481 38.000 0.052 0.000 1.057 74 I HN 0.311 nan 8.210 nan 0.000 0.413 75 A N 0.636 123.485 122.820 0.049 0.000 1.930 75 A HA -0.124 4.196 4.320 0.000 0.000 0.217 75 A C 2.359 179.966 177.584 0.039 0.000 1.175 75 A CA 1.156 53.217 52.037 0.039 0.000 0.627 75 A CB -0.698 18.326 19.000 0.040 0.000 0.815 75 A HN 0.405 nan 8.150 nan 0.000 0.443 76 L N -0.811 120.457 121.223 0.075 0.000 2.240 76 L HA -0.043 4.298 4.340 0.000 0.000 0.211 76 L C 2.311 179.257 176.870 0.126 0.000 1.106 76 L CA 0.543 55.469 54.840 0.144 0.000 0.793 76 L CB -0.351 41.811 42.059 0.171 0.000 0.927 76 L HN 0.361 nan 8.230 nan 0.000 0.446 77 I N -0.251 120.356 120.570 0.062 0.000 2.202 77 I HA -0.297 3.873 4.170 0.000 0.000 0.242 77 I C 2.338 178.450 176.117 -0.008 0.000 1.091 77 I CA 1.332 62.646 61.300 0.024 0.000 1.368 77 I CB -0.128 37.864 38.000 -0.014 0.000 1.058 77 I HN 0.187 nan 8.210 nan 0.000 0.410 78 L N 0.078 121.294 121.223 -0.012 0.000 2.131 78 L HA -0.207 4.133 4.340 0.000 0.000 0.210 78 L C 2.352 179.195 176.870 -0.045 0.000 1.092 78 L CA 1.161 55.994 54.840 -0.011 0.000 0.759 78 L CB -0.338 41.739 42.059 0.031 0.000 0.903 78 L HN 0.302 nan 8.230 nan 0.000 0.435 79 L N -2.410 118.749 121.223 -0.106 0.000 2.249 79 L HA -0.105 4.236 4.340 0.000 0.000 0.207 79 L C 1.585 178.231 176.870 -0.373 0.000 1.090 79 L CA 1.218 55.875 54.840 -0.305 0.000 0.802 79 L CB -0.123 41.619 42.059 -0.527 0.000 0.947 79 L HN 0.258 nan 8.230 nan 0.000 0.453 80 Y N -1.612 118.689 120.300 0.001 0.000 2.448 80 Y HA 0.383 4.933 4.550 0.000 0.000 0.257 80 Y C 1.044 176.938 175.900 -0.011 0.000 1.089 80 Y CA -0.059 58.040 58.100 -0.002 0.000 1.245 80 Y CB 0.883 39.342 38.460 -0.001 0.000 1.282 80 Y HN -0.027 nan 8.280 nan 0.000 0.529 81 A N 0.560 123.445 122.820 0.108 0.000 2.992 81 A HA 0.160 4.480 4.320 0.000 0.000 0.263 81 A C -0.646 176.924 177.584 -0.023 0.000 0.928 81 A CA -0.492 51.570 52.037 0.042 0.000 1.061 81 A CB -0.360 18.660 19.000 0.034 0.000 1.173 81 A HN 0.203 nan 8.150 nan 0.000 0.482 82 N N 1.717 120.401 118.700 -0.025 0.000 2.440 82 N HA 0.077 4.817 4.740 0.000 0.000 0.265 82 N C -1.775 173.657 175.510 -0.131 0.000 1.239 82 N CA -0.490 52.516 53.050 -0.074 0.000 0.909 82 N CB 1.279 39.764 38.487 -0.004 0.000 1.066 82 N HN 0.150 nan 8.380 nan 0.000 0.474 83 P HA 0.110 nan 4.420 nan 0.000 0.251 83 P C 0.605 177.734 177.300 -0.286 0.000 1.223 83 P CA 0.539 63.443 63.100 -0.326 0.000 0.796 83 P CB 0.100 31.527 31.700 -0.454 0.000 1.068 84 F N 0.168 120.123 119.950 0.009 0.000 2.317 84 F HA -0.080 4.447 4.527 0.000 0.000 0.293 84 F C 2.392 178.199 175.800 0.011 0.000 1.085 84 F CA 0.471 58.477 58.000 0.009 0.000 1.390 84 F CB -0.939 38.065 39.000 0.008 0.000 1.077 84 F HN -0.280 nan 8.300 nan 0.000 0.517 85 V N -1.261 118.757 119.914 0.174 0.000 2.469 85 V HA -0.151 3.969 4.120 0.000 0.000 0.251 85 V C 2.151 178.291 176.094 0.076 0.000 1.064 85 V CA 2.113 64.479 62.300 0.109 0.000 1.066 85 V CB -1.772 30.095 31.823 0.074 0.000 0.667 85 V HN 0.332 nan 8.190 nan 0.000 0.461 86 G N -0.029 108.805 108.800 0.057 0.000 2.511 86 G HA2 0.031 3.992 3.960 0.000 0.000 0.217 86 G HA3 0.031 3.992 3.960 0.000 0.000 0.217 86 G C 1.459 176.386 174.900 0.046 0.000 1.133 86 G CA 0.621 45.745 45.100 0.038 0.000 0.792 86 G HN 0.546 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 0.269 4.609 4.340 0.000 0.000 0.223 87 L C 0.701 177.610 176.870 0.064 0.000 1.132 87 L CA -0.154 54.730 54.840 0.073 0.000 0.850 87 L CB -0.171 41.956 42.059 0.113 0.000 0.966 87 L HN 0.082 nan 8.230 nan 0.000 0.454 88 L N 0.961 122.224 121.223 0.066 0.000 2.361 88 L HA 0.329 4.669 4.340 0.000 0.000 0.278 88 L C 1.104 177.995 176.870 0.036 0.000 1.113 88 L CA 0.099 54.969 54.840 0.051 0.000 0.849 88 L CB 0.011 42.104 42.059 0.057 0.000 1.155 88 L HN 0.254 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 45.112 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925