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_i 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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.209 0.000 1.302 2 D N 2.817 123.237 120.400 0.034 0.000 2.340 2 D HA 0.361 5.001 4.640 0.000 0.000 0.251 2 D C 0.714 177.069 176.300 0.091 0.000 1.080 2 D CA -0.698 53.341 54.000 0.066 0.000 0.971 2 D CB 0.923 41.773 40.800 0.083 0.000 1.137 2 D HN 0.694 nan 8.370 nan 0.000 0.475 3 M N 0.913 120.554 119.600 0.069 0.000 2.229 3 M HA 0.024 4.504 4.480 0.000 0.000 0.264 3 M C 1.354 177.706 176.300 0.086 0.000 1.063 3 M CA 1.147 56.487 55.300 0.066 0.000 1.114 3 M CB -0.708 31.920 32.600 0.045 0.000 1.387 3 M HN 0.609 nan 8.290 nan 0.000 0.420 4 L N -0.639 120.637 121.223 0.088 0.000 2.093 4 L HA -0.078 4.262 4.340 0.000 0.000 0.208 4 L C 2.121 179.052 176.870 0.102 0.000 1.085 4 L CA 1.830 56.712 54.840 0.069 0.000 0.755 4 L CB -1.105 40.978 42.059 0.039 0.000 0.904 4 L HN 0.426 nan 8.230 nan 0.000 0.435 5 F N -0.335 119.615 119.950 -0.000 0.000 2.146 5 F HA -0.197 4.330 4.527 0.000 0.000 0.298 5 F C 2.320 178.117 175.800 -0.005 0.000 1.096 5 F CA 1.167 59.164 58.000 -0.004 0.000 1.275 5 F CB -0.053 38.944 39.000 -0.005 0.000 1.008 5 F HN 0.195 nan 8.300 nan 0.000 0.480 6 A N 0.245 123.231 122.820 0.277 0.000 1.877 6 A HA -0.217 4.103 4.320 0.000 0.000 0.216 6 A C 2.127 179.782 177.584 0.118 0.000 1.186 6 A CA 1.820 53.948 52.037 0.152 0.000 0.620 6 A CB -0.636 18.409 19.000 0.076 0.000 0.822 6 A HN 0.381 nan 8.150 nan 0.000 0.443 7 K N -0.957 119.501 120.400 0.098 0.000 2.097 7 K HA -0.091 4.229 4.320 0.000 0.000 0.206 7 K C 2.101 178.735 176.600 0.057 0.000 1.049 7 K CA 1.652 57.981 56.287 0.070 0.000 0.933 7 K CB -0.367 32.165 32.500 0.054 0.000 0.717 7 K HN 0.467 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 -0.125 4.225 4.350 0.000 0.000 0.266 8 T C 1.959 176.672 174.700 0.021 0.000 1.037 8 T CA 1.652 63.753 62.100 0.002 0.000 1.146 8 T CB -0.144 68.670 68.868 -0.090 0.000 0.865 8 T HN 0.234 nan 8.240 nan 0.000 0.435 9 V N -0.233 119.728 119.914 0.079 0.000 2.788 9 V HA 0.074 4.194 4.120 0.000 0.000 0.251 9 V C 2.263 178.370 176.094 0.021 0.000 1.068 9 V CA 0.849 63.190 62.300 0.067 0.000 1.090 9 V CB -0.688 31.216 31.823 0.134 0.000 0.710 9 V HN 0.284 nan 8.190 nan 0.000 0.467 10 V N 0.332 120.259 119.914 0.021 0.000 2.358 10 V HA -0.131 3.989 4.120 0.000 0.000 0.246 10 V C 2.563 178.675 176.094 0.030 0.000 1.047 10 V CA 2.479 64.770 62.300 -0.015 0.000 1.035 10 V CB -0.273 31.559 31.823 0.015 0.000 0.658 10 V HN 0.537 nan 8.190 nan 0.000 0.452 11 L N -0.421 120.830 121.223 0.047 0.000 2.109 11 L HA -0.048 4.292 4.340 0.000 0.000 0.207 11 L C 2.691 179.573 176.870 0.021 0.000 1.086 11 L CA 1.292 56.160 54.840 0.045 0.000 0.760 11 L CB -0.755 41.322 42.059 0.029 0.000 0.910 11 L HN 0.345 nan 8.230 nan 0.000 0.437 12 A N 0.288 123.112 122.820 0.007 0.000 1.902 12 A HA -0.184 4.136 4.320 0.000 0.000 0.217 12 A C 2.499 180.083 177.584 -0.000 0.000 1.181 12 A CA 1.776 53.811 52.037 -0.002 0.000 0.623 12 A CB -0.659 18.337 19.000 -0.008 0.000 0.818 12 A HN 0.392 nan 8.150 nan 0.000 0.443 13 A N -0.880 121.937 122.820 -0.004 0.000 2.015 13 A HA -0.001 4.319 4.320 0.000 0.000 0.219 13 A C 2.370 179.960 177.584 0.012 0.000 1.163 13 A CA 1.859 53.887 52.037 -0.014 0.000 0.646 13 A CB -0.609 18.356 19.000 -0.058 0.000 0.806 13 A HN 0.434 nan 8.150 nan 0.000 0.448 14 S N -0.320 115.405 115.700 0.042 0.000 2.387 14 S HA 0.074 4.544 4.470 0.000 0.000 0.226 14 S C 2.279 176.905 174.600 0.043 0.000 1.026 14 S CA 0.893 59.145 58.200 0.087 0.000 0.972 14 S CB -0.296 62.984 63.200 0.133 0.000 0.814 14 S HN 0.766 nan 8.310 nan 0.000 0.477 15 A N 1.157 123.986 122.820 0.016 0.000 1.902 15 A HA -0.035 4.285 4.320 0.000 0.000 0.217 15 A C 2.299 179.885 177.584 0.005 0.000 1.181 15 A CA 1.416 53.452 52.037 -0.002 0.000 0.623 15 A CB -0.861 18.132 19.000 -0.012 0.000 0.818 15 A HN 0.337 nan 8.150 nan 0.000 0.443 16 V N -0.099 119.819 119.914 0.007 0.000 2.358 16 V HA -0.159 3.961 4.120 0.000 0.000 0.246 16 V C 2.821 178.925 176.094 0.016 0.000 1.047 16 V CA 1.931 64.236 62.300 0.008 0.000 1.035 16 V CB -1.409 30.416 31.823 0.004 0.000 0.658 16 V HN 0.611 nan 8.190 nan 0.000 0.452 17 G N -0.451 108.365 108.800 0.026 0.000 2.418 17 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 17 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 17 G C 1.753 176.676 174.900 0.040 0.000 1.158 17 G CA 1.085 46.209 45.100 0.040 0.000 0.771 17 G HN 0.603 nan 8.290 nan 0.000 0.545 18 A N 0.858 123.699 122.820 0.035 0.000 1.873 18 A HA 0.207 4.527 4.320 0.000 0.000 0.215 18 A C 2.725 180.322 177.584 0.023 0.000 1.186 18 A CA 1.995 54.050 52.037 0.028 0.000 0.616 18 A CB -1.082 17.926 19.000 0.014 0.000 0.823 18 A HN 0.512 nan 8.150 nan 0.000 0.442 19 G N -0.970 107.840 108.800 0.016 0.000 2.440 19 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 19 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 19 G C 1.562 176.472 174.900 0.017 0.000 1.154 19 G CA 1.692 46.801 45.100 0.014 0.000 0.767 19 G HN 0.429 nan 8.290 nan 0.000 0.552 20 T N 1.584 116.150 114.554 0.019 0.000 2.788 20 T HA 0.043 4.393 4.350 0.000 0.000 0.268 20 T C 2.794 177.509 174.700 0.025 0.000 1.044 20 T CA 1.388 63.500 62.100 0.020 0.000 1.139 20 T CB -0.321 68.559 68.868 0.020 0.000 0.867 20 T HN 0.376 nan 8.240 nan 0.000 0.454 21 A N 1.744 124.583 122.820 0.032 0.000 1.972 21 A HA -0.038 4.282 4.320 0.000 0.000 0.219 21 A C 2.159 179.764 177.584 0.036 0.000 1.169 21 A CA 1.172 53.232 52.037 0.039 0.000 0.635 21 A CB -0.510 18.518 19.000 0.047 0.000 0.810 21 A HN 0.315 nan 8.150 nan 0.000 0.446 22 M N -0.288 119.330 119.600 0.030 0.000 2.549 22 M HA 0.065 4.545 4.480 0.000 0.000 0.260 22 M C 1.732 178.044 176.300 0.020 0.000 1.076 22 M CA 0.597 55.912 55.300 0.025 0.000 1.090 22 M CB -1.183 31.430 32.600 0.022 0.000 1.418 22 M HN 0.431 nan 8.290 nan 0.000 0.486 23 I N 0.301 120.882 120.570 0.020 0.000 2.530 23 I HA -0.249 3.921 4.170 0.000 0.000 0.257 23 I C 2.390 178.516 176.117 0.015 0.000 1.179 23 I CA 0.894 62.203 61.300 0.016 0.000 1.440 23 I CB -0.594 37.415 38.000 0.015 0.000 1.087 23 I HN 0.214 nan 8.210 nan 0.000 0.440 24 A N 1.051 123.883 122.820 0.020 0.000 2.070 24 A HA -0.114 4.206 4.320 0.000 0.000 0.220 24 A C 2.400 179.988 177.584 0.007 0.000 1.159 24 A CA 1.567 53.615 52.037 0.018 0.000 0.656 24 A CB -1.187 17.830 19.000 0.029 0.000 0.800 24 A HN 0.473 nan 8.150 nan 0.000 0.453 25 G N 0.035 108.839 108.800 0.006 0.000 2.501 25 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 25 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 25 G C 1.362 176.262 174.900 0.001 0.000 1.114 25 G CA 0.949 46.049 45.100 0.000 0.000 0.757 25 G HN 0.537 nan 8.290 nan 0.000 0.559 26 I N 1.150 121.722 120.570 0.004 0.000 2.208 26 I HA -0.141 4.029 4.170 0.000 0.000 0.245 26 I C 3.056 179.174 176.117 0.002 0.000 1.097 26 I CA 1.046 62.348 61.300 0.004 0.000 1.363 26 I CB -0.485 37.518 38.000 0.005 0.000 1.051 26 I HN 0.250 nan 8.210 nan 0.000 0.413 27 G N 1.744 110.543 108.800 -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 -0.575 174.322 174.900 -0.006 0.000 1.218 27 G CA 0.809 45.907 45.100 -0.005 0.000 0.788 27 G HN 0.297 nan 8.290 nan 0.000 0.560 28 P HA -0.029 nan 4.420 nan 0.000 0.218 28 P C 2.069 179.370 177.300 0.001 0.000 1.148 28 P CA 1.633 64.726 63.100 -0.013 0.000 0.822 28 P CB -0.421 31.263 31.700 -0.028 0.000 0.784 29 G N -0.245 108.556 108.800 0.003 0.000 2.421 29 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 29 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 29 G C 1.611 176.524 174.900 0.021 0.000 1.171 29 G CA 0.813 45.919 45.100 0.010 0.000 0.775 29 G HN 0.150 nan 8.290 nan 0.000 0.543 30 V N 1.491 121.418 119.914 0.020 0.000 2.270 30 V HA -0.045 4.075 4.120 0.000 0.000 0.245 30 V C 3.160 179.287 176.094 0.055 0.000 1.043 30 V CA 2.115 64.434 62.300 0.031 0.000 1.014 30 V CB -1.169 30.663 31.823 0.015 0.000 0.645 30 V HN 0.435 nan 8.190 nan 0.000 0.447 31 G N -1.171 107.652 108.800 0.038 0.000 2.418 31 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 31 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 31 G C 1.516 176.477 174.900 0.102 0.000 1.158 31 G CA 0.778 45.911 45.100 0.055 0.000 0.771 31 G HN 0.558 nan 8.290 nan 0.000 0.545 32 Q N -0.059 119.778 119.800 0.061 0.000 2.230 32 Q HA 0.052 4.392 4.340 0.000 0.000 0.202 32 Q C 2.797 178.829 176.000 0.054 0.000 0.963 32 Q CA 0.756 56.590 55.803 0.051 0.000 0.866 32 Q CB -0.179 28.572 28.738 0.022 0.000 0.931 32 Q HN 0.455 nan 8.270 nan 0.000 0.452 33 G N 0.113 108.950 108.800 0.062 0.000 2.408 33 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 33 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 33 G C 1.170 176.107 174.900 0.062 0.000 1.150 33 G CA 0.610 45.739 45.100 0.049 0.000 0.776 33 G HN 0.381 nan 8.290 nan 0.000 0.542 34 Y N 1.970 122.267 120.300 -0.005 0.000 2.145 34 Y HA 0.018 4.568 4.550 0.000 0.000 0.286 34 Y C 2.894 178.792 175.900 -0.004 0.000 1.145 34 Y CA 1.538 59.636 58.100 -0.004 0.000 1.148 34 Y CB -0.340 38.118 38.460 -0.004 0.000 0.981 34 Y HN 0.236 nan 8.280 nan 0.000 0.507 35 A N 0.587 123.450 122.820 0.072 0.000 1.933 35 A HA -0.132 4.188 4.320 0.000 0.000 0.218 35 A C 2.394 179.921 177.584 -0.094 0.000 1.175 35 A CA 1.841 53.868 52.037 -0.017 0.000 0.628 35 A CB -1.475 17.563 19.000 0.063 0.000 0.814 35 A HN 0.636 nan 8.150 nan 0.000 0.444 36 A N -0.493 122.289 122.820 -0.063 0.000 1.933 36 A HA 0.140 4.460 4.320 0.000 0.000 0.218 36 A C 2.392 179.915 177.584 -0.101 0.000 1.175 36 A CA 1.849 53.849 52.037 -0.062 0.000 0.628 36 A CB -1.308 17.672 19.000 -0.033 0.000 0.814 36 A HN 0.706 nan 8.150 nan 0.000 0.444 37 G N -0.239 108.471 108.800 -0.151 0.000 2.418 37 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 37 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 37 G C 1.579 176.357 174.900 -0.204 0.000 1.158 37 G CA 0.995 45.994 45.100 -0.170 0.000 0.771 37 G HN 0.401 nan 8.290 nan 0.000 0.545 38 K N 0.994 121.212 120.400 -0.302 0.000 2.148 38 K HA 0.125 4.445 4.320 0.000 0.000 0.204 38 K C 2.791 179.312 176.600 -0.131 0.000 1.050 38 K CA 1.046 57.186 56.287 -0.245 0.000 0.942 38 K CB -0.660 31.659 32.500 -0.302 0.000 0.724 38 K HN 0.272 nan 8.250 nan 0.000 0.446 39 A N 1.084 123.839 122.820 -0.108 0.000 1.930 39 A HA -0.093 4.227 4.320 0.000 0.000 0.217 39 A C 2.498 180.048 177.584 -0.056 0.000 1.175 39 A CA 1.317 53.315 52.037 -0.065 0.000 0.627 39 A CB -0.573 18.397 19.000 -0.050 0.000 0.815 39 A HN 0.045 nan 8.150 nan 0.000 0.443 40 V N 0.019 119.895 119.914 -0.063 0.000 2.295 40 V HA -0.260 3.860 4.120 0.000 0.000 0.246 40 V C 2.522 178.588 176.094 -0.046 0.000 1.049 40 V CA 2.291 64.561 62.300 -0.049 0.000 1.024 40 V CB -0.623 31.170 31.823 -0.050 0.000 0.648 40 V HN 0.786 nan 8.190 nan 0.000 0.447 41 E N -0.297 119.868 120.200 -0.059 0.000 2.153 41 E HA -0.186 4.164 4.350 0.000 0.000 0.194 41 E C 2.263 178.840 176.600 -0.039 0.000 0.988 41 E CA 1.465 57.835 56.400 -0.050 0.000 0.811 41 E CB -0.010 29.652 29.700 -0.063 0.000 0.746 41 E HN 0.566 nan 8.360 nan 0.000 0.466 42 S N -0.229 115.446 115.700 -0.041 0.000 2.406 42 S HA -0.087 4.383 4.470 0.000 0.000 0.224 42 S C 2.019 176.605 174.600 -0.023 0.000 1.030 42 S CA 0.869 59.051 58.200 -0.030 0.000 0.958 42 S CB 0.279 63.461 63.200 -0.031 0.000 0.811 42 S HN 0.418 nan 8.310 nan 0.000 0.489 43 V N 0.246 120.145 119.914 -0.024 0.000 2.809 43 V HA 0.146 4.266 4.120 0.000 0.000 0.256 43 V C 2.157 178.241 176.094 -0.017 0.000 1.080 43 V CA 1.228 63.516 62.300 -0.019 0.000 1.102 43 V CB -1.255 30.556 31.823 -0.019 0.000 0.705 43 V HN 0.365 nan 8.190 nan 0.000 0.475 44 A N 0.442 123.251 122.820 -0.019 0.000 1.930 44 A HA -0.059 4.261 4.320 0.000 0.000 0.217 44 A C 2.476 180.052 177.584 -0.013 0.000 1.175 44 A CA 1.659 53.686 52.037 -0.016 0.000 0.627 44 A CB -0.479 18.511 19.000 -0.018 0.000 0.815 44 A HN 0.518 nan 8.150 nan 0.000 0.443 45 R N -1.385 119.107 120.500 -0.014 0.000 2.100 45 R HA 0.070 4.410 4.340 0.000 0.000 0.220 45 R C 0.199 176.493 176.300 -0.009 0.000 1.091 45 R CA 0.889 56.982 56.100 -0.012 0.000 0.986 45 R CB 0.125 30.417 30.300 -0.013 0.000 0.888 45 R HN 0.403 nan 8.270 nan 0.000 0.444 46 Q N -0.496 119.298 119.800 -0.010 0.000 3.230 46 Q HA 0.184 4.524 4.340 0.000 0.000 0.303 46 Q C -2.267 173.728 176.000 -0.009 0.000 0.884 46 Q CA -1.427 54.371 55.803 -0.008 0.000 0.859 46 Q CB 1.927 30.660 28.738 -0.008 0.000 1.432 46 Q HN 0.058 nan 8.270 nan 0.000 0.403 47 P HA -0.200 nan 4.420 nan 0.000 0.217 47 P C 0.808 178.104 177.300 -0.007 0.000 1.148 47 P CA 1.415 64.510 63.100 -0.008 0.000 0.834 47 P CB 0.511 32.207 31.700 -0.007 0.000 0.783 48 E N -0.706 119.490 120.200 -0.006 0.000 2.152 48 E HA -0.014 4.336 4.350 0.000 0.000 0.192 48 E C 1.787 178.383 176.600 -0.005 0.000 0.983 48 E CA 0.870 57.267 56.400 -0.005 0.000 0.818 48 E CB -0.549 29.149 29.700 -0.004 0.000 0.758 48 E HN 0.127 nan 8.360 nan 0.000 0.467 49 A N 0.904 123.721 122.820 -0.006 0.000 2.265 49 A HA -0.052 4.268 4.320 0.000 0.000 0.213 49 A C 1.673 179.253 177.584 -0.007 0.000 1.255 49 A CA 0.310 52.344 52.037 -0.006 0.000 0.862 49 A CB -0.420 18.576 19.000 -0.006 0.000 0.852 49 A HN 0.059 nan 8.150 nan 0.000 0.484 50 K N 0.060 120.456 120.400 -0.007 0.000 2.063 50 K HA -0.145 4.175 4.320 0.000 0.000 0.208 50 K C 1.984 178.579 176.600 -0.008 0.000 1.048 50 K CA 1.580 57.862 56.287 -0.009 0.000 0.928 50 K CB -0.451 32.044 32.500 -0.008 0.000 0.713 50 K HN 0.413 nan 8.250 nan 0.000 0.442 51 G N 0.976 109.773 108.800 -0.006 0.000 2.459 51 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 51 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 51 G C 1.071 175.969 174.900 -0.005 0.000 1.183 51 G CA 1.161 46.258 45.100 -0.005 0.000 0.776 51 G HN 0.330 nan 8.290 nan 0.000 0.552 52 D N 0.373 120.771 120.400 -0.004 0.000 2.144 52 D HA -0.033 4.607 4.640 0.000 0.000 0.200 52 D C 2.547 178.844 176.300 -0.005 0.000 0.978 52 D CA 0.324 54.322 54.000 -0.003 0.000 0.833 52 D CB -0.114 40.684 40.800 -0.003 0.000 0.961 52 D HN 0.368 nan 8.370 nan 0.000 0.470 53 I N 0.426 120.992 120.570 -0.007 0.000 2.179 53 I HA -0.220 3.950 4.170 0.000 0.000 0.242 53 I C 2.323 178.433 176.117 -0.011 0.000 1.088 53 I CA 0.846 62.140 61.300 -0.010 0.000 1.357 53 I CB -0.040 37.951 38.000 -0.014 0.000 1.051 53 I HN -0.037 nan 8.210 nan 0.000 0.409 54 I N 0.148 120.712 120.570 -0.010 0.000 2.406 54 I HA -0.223 3.947 4.170 0.000 0.000 0.249 54 I C 2.730 178.843 176.117 -0.006 0.000 1.122 54 I CA 1.358 62.652 61.300 -0.009 0.000 1.431 54 I CB -0.237 37.758 38.000 -0.009 0.000 1.087 54 I HN 0.298 nan 8.210 nan 0.000 0.424 55 S N -0.302 115.396 115.700 -0.005 0.000 2.402 55 S HA -0.140 4.330 4.470 0.000 0.000 0.229 55 S C 1.939 176.538 174.600 -0.001 0.000 1.021 55 S CA 1.607 59.805 58.200 -0.003 0.000 0.974 55 S CB -0.671 62.528 63.200 -0.002 0.000 0.800 55 S HN 0.323 nan 8.310 nan 0.000 0.484 56 T N 2.102 116.655 114.554 -0.001 0.000 2.857 56 T HA 0.111 4.461 4.350 0.000 0.000 0.266 56 T C 1.702 176.404 174.700 0.003 0.000 1.048 56 T CA 1.316 63.417 62.100 0.002 0.000 1.139 56 T CB -0.354 68.515 68.868 0.002 0.000 0.874 56 T HN 0.447 nan 8.240 nan 0.000 0.455 57 M N 0.910 120.509 119.600 -0.002 0.000 2.086 57 M HA -0.096 4.384 4.480 0.000 0.000 0.261 57 M C 2.111 178.412 176.300 0.001 0.000 1.067 57 M CA 1.575 56.874 55.300 -0.002 0.000 1.116 57 M CB -0.243 32.351 32.600 -0.011 0.000 1.348 57 M HN 0.079 nan 8.290 nan 0.000 0.407 58 V N 0.788 120.701 119.914 -0.002 0.000 2.358 58 V HA -0.276 3.844 4.120 0.000 0.000 0.246 58 V C 2.403 178.496 176.094 -0.001 0.000 1.047 58 V CA 1.528 63.826 62.300 -0.002 0.000 1.035 58 V CB -0.676 31.145 31.823 -0.003 0.000 0.658 58 V HN 0.560 nan 8.190 nan 0.000 0.452 59 L N 0.340 121.563 121.223 0.001 0.000 1.994 59 L HA -0.116 4.224 4.340 0.000 0.000 0.208 59 L C 2.424 179.297 176.870 0.004 0.000 1.071 59 L CA 2.247 57.089 54.840 0.003 0.000 0.745 59 L CB -0.957 41.105 42.059 0.004 0.000 0.892 59 L HN 0.446 nan 8.230 nan 0.000 0.431 60 G N -1.311 107.494 108.800 0.008 0.000 2.422 60 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 60 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 60 G C 1.409 176.316 174.900 0.011 0.000 1.146 60 G CA 0.392 45.501 45.100 0.014 0.000 0.769 60 G HN 0.467 nan 8.290 nan 0.000 0.547 61 Q N 0.002 119.807 119.800 0.008 0.000 2.123 61 Q HA 0.081 4.421 4.340 0.000 0.000 0.199 61 Q C 3.030 179.025 176.000 -0.009 0.000 0.966 61 Q CA 0.977 56.783 55.803 0.004 0.000 0.845 61 Q CB -0.204 28.536 28.738 0.003 0.000 0.907 61 Q HN 0.468 nan 8.270 nan 0.000 0.439 62 A N 0.357 123.171 122.820 -0.010 0.000 1.908 62 A HA -0.165 4.155 4.320 0.000 0.000 0.218 62 A C 2.305 179.873 177.584 -0.028 0.000 1.181 62 A CA 1.447 53.473 52.037 -0.018 0.000 0.627 62 A CB -0.778 18.215 19.000 -0.011 0.000 0.818 62 A HN 0.219 nan 8.150 nan 0.000 0.445 63 V N -0.226 119.678 119.914 -0.018 0.000 2.343 63 V HA -0.245 3.875 4.120 0.000 0.000 0.247 63 V C 2.973 179.044 176.094 -0.038 0.000 1.051 63 V CA 1.935 64.222 62.300 -0.020 0.000 1.036 63 V CB -1.125 30.696 31.823 -0.003 0.000 0.654 63 V HN 0.614 nan 8.190 nan 0.000 0.451 64 A N -0.345 122.458 122.820 -0.028 0.000 2.172 64 A HA -0.187 4.133 4.320 0.000 0.000 0.216 64 A C 2.109 179.656 177.584 -0.062 0.000 1.154 64 A CA 1.637 53.654 52.037 -0.034 0.000 0.701 64 A CB -0.398 18.596 19.000 -0.010 0.000 0.789 64 A HN 0.583 nan 8.150 nan 0.000 0.465 65 E N 0.576 120.732 120.200 -0.073 0.000 2.285 65 E HA -0.101 4.249 4.350 0.000 0.000 0.194 65 E C 2.056 178.549 176.600 -0.178 0.000 0.997 65 E CA 1.199 57.543 56.400 -0.093 0.000 0.845 65 E CB -0.282 29.377 29.700 -0.068 0.000 0.782 65 E HN 0.655 nan 8.360 nan 0.000 0.491 66 S N -0.612 114.941 115.700 -0.246 0.000 2.359 66 S HA -0.244 4.226 4.470 0.000 0.000 0.224 66 S C 2.201 176.242 174.600 -0.931 0.000 1.035 66 S CA 1.905 59.799 58.200 -0.509 0.000 1.018 66 S CB -1.389 61.552 63.200 -0.430 0.000 0.876 66 S HN 0.441 nan 8.310 nan 0.000 0.448 67 T N -1.347 112.846 114.554 -0.601 0.000 2.995 67 T HA 0.171 4.521 4.350 0.000 0.000 0.269 67 T C 1.957 176.546 174.700 -0.184 0.000 1.091 67 T CA 1.040 62.904 62.100 -0.392 0.000 1.128 67 T CB -1.106 67.721 68.868 -0.069 0.000 0.891 67 T HN 0.503 nan 8.240 nan 0.000 0.492 68 G N 1.897 110.597 108.800 -0.167 0.000 2.402 68 G HA2 -0.051 3.909 3.960 0.000 0.000 0.216 68 G HA3 -0.051 3.909 3.960 0.000 0.000 0.216 68 G C 1.452 176.309 174.900 -0.073 0.000 1.162 68 G CA 0.646 45.696 45.100 -0.084 0.000 0.777 68 G HN 0.463 nan 8.290 nan 0.000 0.539 69 I N 0.230 120.714 120.570 -0.144 0.000 2.315 69 I HA -0.055 4.115 4.170 0.000 0.000 0.248 69 I C 2.501 178.649 176.117 0.051 0.000 1.117 69 I CA 0.507 61.766 61.300 -0.069 0.000 1.404 69 I CB -1.251 36.691 38.000 -0.097 0.000 1.071 69 I HN 0.138 nan 8.210 nan 0.000 0.419 70 Y N 1.273 121.580 120.300 0.012 0.000 2.145 70 Y HA -0.152 4.398 4.550 0.000 0.000 0.286 70 Y C 3.013 178.921 175.900 0.014 0.000 1.145 70 Y CA 0.865 58.972 58.100 0.012 0.000 1.148 70 Y CB -1.485 36.981 38.460 0.010 0.000 0.981 70 Y HN 0.094 nan 8.280 nan 0.000 0.507 71 S N -0.068 115.732 115.700 0.166 0.000 2.383 71 S HA -0.137 4.333 4.470 0.000 0.000 0.227 71 S C 2.099 176.746 174.600 0.077 0.000 1.026 71 S CA 1.043 59.304 58.200 0.101 0.000 0.981 71 S CB -0.652 62.588 63.200 0.068 0.000 0.818 71 S HN 0.338 nan 8.310 nan 0.000 0.472 72 L N 1.743 123.005 121.223 0.066 0.000 2.042 72 L HA -0.036 4.304 4.340 0.000 0.000 0.210 72 L C 2.118 179.030 176.870 0.071 0.000 1.076 72 L CA 1.611 56.486 54.840 0.058 0.000 0.749 72 L CB -0.693 41.392 42.059 0.043 0.000 0.893 72 L HN 0.125 nan 8.230 nan 0.000 0.432 73 V N -0.399 119.566 119.914 0.085 0.000 2.358 73 V HA -0.252 3.868 4.120 0.000 0.000 0.246 73 V C 2.505 178.637 176.094 0.064 0.000 1.047 73 V CA 1.423 63.770 62.300 0.079 0.000 1.035 73 V CB -0.513 31.366 31.823 0.093 0.000 0.658 73 V HN 0.359 nan 8.190 nan 0.000 0.452 74 I N 0.642 121.252 120.570 0.066 0.000 2.226 74 I HA -0.194 3.976 4.170 0.000 0.000 0.245 74 I C 2.654 178.797 176.117 0.043 0.000 1.100 74 I CA 1.950 63.278 61.300 0.046 0.000 1.374 74 I CB -1.546 36.485 38.000 0.052 0.000 1.057 74 I HN 0.310 nan 8.210 nan 0.000 0.413 75 A N 0.540 123.390 122.820 0.050 0.000 1.930 75 A HA -0.112 4.208 4.320 0.000 0.000 0.217 75 A C 2.355 179.964 177.584 0.042 0.000 1.175 75 A CA 1.069 53.130 52.037 0.040 0.000 0.627 75 A CB -0.688 18.335 19.000 0.040 0.000 0.815 75 A HN 0.403 nan 8.150 nan 0.000 0.443 76 L N -0.770 120.499 121.223 0.077 0.000 2.217 76 L HA -0.054 4.286 4.340 0.000 0.000 0.211 76 L C 2.295 179.241 176.870 0.127 0.000 1.107 76 L CA 0.587 55.515 54.840 0.146 0.000 0.783 76 L CB -0.345 41.816 42.059 0.169 0.000 0.919 76 L HN 0.368 nan 8.230 nan 0.000 0.442 77 I N -0.363 120.245 120.570 0.062 0.000 2.233 77 I HA -0.281 3.889 4.170 0.000 0.000 0.243 77 I C 2.326 178.440 176.117 -0.006 0.000 1.093 77 I CA 1.219 62.534 61.300 0.025 0.000 1.380 77 I CB -0.089 37.903 38.000 -0.013 0.000 1.067 77 I HN 0.184 nan 8.210 nan 0.000 0.413 78 L N 0.111 121.328 121.223 -0.009 0.000 2.131 78 L HA -0.210 4.130 4.340 0.000 0.000 0.210 78 L C 2.345 179.190 176.870 -0.042 0.000 1.092 78 L CA 1.207 56.042 54.840 -0.008 0.000 0.759 78 L CB -0.324 41.755 42.059 0.033 0.000 0.903 78 L HN 0.297 nan 8.230 nan 0.000 0.435 79 L N -2.448 118.713 121.223 -0.103 0.000 2.202 79 L HA -0.100 4.240 4.340 0.000 0.000 0.205 79 L C 1.621 178.268 176.870 -0.372 0.000 1.083 79 L CA 1.153 55.813 54.840 -0.300 0.000 0.790 79 L CB -0.154 41.596 42.059 -0.516 0.000 0.942 79 L HN 0.239 nan 8.230 nan 0.000 0.452 80 Y N -1.369 118.932 120.300 0.002 0.000 2.471 80 Y HA 0.400 4.950 4.550 0.000 0.000 0.249 80 Y C 1.032 176.927 175.900 -0.010 0.000 1.116 80 Y CA -0.058 58.041 58.100 -0.001 0.000 1.240 80 Y CB 0.860 39.319 38.460 -0.001 0.000 1.251 80 Y HN -0.004 nan 8.280 nan 0.000 0.527 81 A N 0.512 123.395 122.820 0.106 0.000 3.045 81 A HA 0.149 4.469 4.320 0.000 0.000 0.244 81 A C -0.663 176.909 177.584 -0.021 0.000 0.917 81 A CA -0.516 51.546 52.037 0.042 0.000 1.075 81 A CB -0.366 18.655 19.000 0.034 0.000 1.202 81 A HN 0.194 nan 8.150 nan 0.000 0.486 82 N N 1.755 120.441 118.700 -0.024 0.000 2.440 82 N HA 0.076 4.816 4.740 0.000 0.000 0.265 82 N C -1.751 173.684 175.510 -0.126 0.000 1.239 82 N CA -0.459 52.549 53.050 -0.070 0.000 0.909 82 N CB 1.269 39.755 38.487 -0.001 0.000 1.066 82 N HN 0.161 nan 8.380 nan 0.000 0.474 83 P HA 0.108 nan 4.420 nan 0.000 0.251 83 P C 0.595 177.726 177.300 -0.281 0.000 1.223 83 P CA 0.542 63.449 63.100 -0.321 0.000 0.796 83 P CB 0.097 31.526 31.700 -0.452 0.000 1.068 84 F N 0.143 120.098 119.950 0.009 0.000 2.317 84 F HA -0.076 4.451 4.527 0.000 0.000 0.293 84 F C 2.393 178.199 175.800 0.011 0.000 1.085 84 F CA 0.462 58.467 58.000 0.009 0.000 1.390 84 F CB -0.936 38.069 39.000 0.008 0.000 1.077 84 F HN -0.279 nan 8.300 nan 0.000 0.517 85 V N -1.260 118.757 119.914 0.173 0.000 2.469 85 V HA -0.143 3.977 4.120 0.000 0.000 0.251 85 V C 2.162 178.302 176.094 0.076 0.000 1.064 85 V CA 2.110 64.475 62.300 0.109 0.000 1.066 85 V CB -1.765 30.102 31.823 0.074 0.000 0.667 85 V HN 0.330 nan 8.190 nan 0.000 0.461 86 G N 0.049 108.883 108.800 0.057 0.000 2.511 86 G HA2 0.012 3.972 3.960 0.000 0.000 0.217 86 G HA3 0.012 3.972 3.960 0.000 0.000 0.217 86 G C 1.470 176.398 174.900 0.046 0.000 1.133 86 G CA 0.669 45.792 45.100 0.039 0.000 0.792 86 G HN 0.547 nan 8.290 nan 0.000 0.539 87 L N 0.183 121.449 121.223 0.071 0.000 2.492 87 L HA 0.263 4.603 4.340 0.000 0.000 0.223 87 L C 0.728 177.636 176.870 0.063 0.000 1.132 87 L CA -0.166 54.718 54.840 0.073 0.000 0.850 87 L CB -0.186 41.940 42.059 0.112 0.000 0.966 87 L HN 0.085 nan 8.230 nan 0.000 0.454 88 L N 0.896 122.159 121.223 0.066 0.000 2.360 88 L HA 0.388 4.728 4.340 0.000 0.000 0.276 88 L C 0.918 177.809 176.870 0.036 0.000 1.121 88 L CA 0.174 55.044 54.840 0.050 0.000 0.845 88 L CB 0.167 42.260 42.059 0.057 0.000 1.143 88 L HN 0.259 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