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_M 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 55.225 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 D N 2.934 123.354 120.400 0.034 0.000 2.348 2 D HA 0.347 4.987 4.640 -0.000 0.000 0.249 2 D C 0.732 177.086 176.300 0.091 0.000 1.110 2 D CA -0.680 53.359 54.000 0.065 0.000 0.967 2 D CB 0.902 41.752 40.800 0.083 0.000 1.139 2 D HN 0.698 nan 8.370 nan 0.000 0.466 3 M N 0.907 120.548 119.600 0.069 0.000 2.229 3 M HA 0.024 4.504 4.480 -0.000 0.000 0.264 3 M C 1.367 177.719 176.300 0.086 0.000 1.063 3 M CA 1.141 56.481 55.300 0.066 0.000 1.114 3 M CB -0.691 31.936 32.600 0.045 0.000 1.387 3 M HN 0.601 nan 8.290 nan 0.000 0.420 4 L N -0.590 120.685 121.223 0.087 0.000 2.093 4 L HA -0.087 4.252 4.340 -0.000 0.000 0.208 4 L C 2.122 179.053 176.870 0.101 0.000 1.085 4 L CA 1.846 56.727 54.840 0.069 0.000 0.755 4 L CB -1.101 40.981 42.059 0.039 0.000 0.904 4 L HN 0.433 nan 8.230 nan 0.000 0.435 5 F N -0.356 119.594 119.950 -0.000 0.000 2.134 5 F HA -0.205 4.321 4.527 -0.000 0.000 0.299 5 F C 2.329 178.126 175.800 -0.005 0.000 1.097 5 F CA 1.209 59.207 58.000 -0.004 0.000 1.264 5 F CB -0.067 38.930 39.000 -0.005 0.000 1.001 5 F HN 0.191 nan 8.300 nan 0.000 0.479 6 A N 0.207 123.192 122.820 0.275 0.000 1.877 6 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 6 A C 2.129 179.783 177.584 0.117 0.000 1.186 6 A CA 1.794 53.922 52.037 0.152 0.000 0.620 6 A CB -0.635 18.410 19.000 0.076 0.000 0.822 6 A HN 0.381 nan 8.150 nan 0.000 0.443 7 K N -0.952 119.506 120.400 0.097 0.000 2.097 7 K HA -0.100 4.219 4.320 -0.000 0.000 0.206 7 K C 2.120 178.754 176.600 0.056 0.000 1.049 7 K CA 1.700 58.029 56.287 0.070 0.000 0.933 7 K CB -0.396 32.137 32.500 0.054 0.000 0.717 7 K HN 0.468 nan 8.250 nan 0.000 0.442 8 T N 0.951 115.535 114.554 0.050 0.000 2.708 8 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 8 T C 1.957 176.669 174.700 0.020 0.000 1.037 8 T CA 1.665 63.766 62.100 0.001 0.000 1.146 8 T CB -0.162 68.651 68.868 -0.092 0.000 0.865 8 T HN 0.236 nan 8.240 nan 0.000 0.435 9 V N -0.132 119.829 119.914 0.078 0.000 2.788 9 V HA 0.063 4.183 4.120 -0.000 0.000 0.251 9 V C 2.256 178.363 176.094 0.021 0.000 1.068 9 V CA 0.890 63.230 62.300 0.067 0.000 1.090 9 V CB -0.679 31.224 31.823 0.134 0.000 0.710 9 V HN 0.290 nan 8.190 nan 0.000 0.467 10 V N 0.331 120.258 119.914 0.021 0.000 2.358 10 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 10 V C 2.556 178.669 176.094 0.032 0.000 1.047 10 V CA 2.448 64.739 62.300 -0.014 0.000 1.035 10 V CB -0.278 31.555 31.823 0.015 0.000 0.658 10 V HN 0.537 nan 8.190 nan 0.000 0.452 11 L N -0.353 120.898 121.223 0.047 0.000 2.109 11 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 11 L C 2.694 179.576 176.870 0.021 0.000 1.086 11 L CA 1.318 56.185 54.840 0.045 0.000 0.760 11 L CB -0.767 41.309 42.059 0.028 0.000 0.910 11 L HN 0.342 nan 8.230 nan 0.000 0.437 12 A N 0.291 123.115 122.820 0.007 0.000 1.902 12 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 12 A C 2.518 180.102 177.584 -0.000 0.000 1.181 12 A CA 1.767 53.803 52.037 -0.003 0.000 0.623 12 A CB -0.681 18.314 19.000 -0.008 0.000 0.818 12 A HN 0.389 nan 8.150 nan 0.000 0.443 13 A N -0.824 121.993 122.820 -0.004 0.000 1.972 13 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 13 A C 2.395 179.986 177.584 0.012 0.000 1.169 13 A CA 1.939 53.968 52.037 -0.014 0.000 0.635 13 A CB -0.678 18.288 19.000 -0.057 0.000 0.810 13 A HN 0.437 nan 8.150 nan 0.000 0.446 14 S N -0.354 115.371 115.700 0.042 0.000 2.387 14 S HA 0.048 4.518 4.470 -0.000 0.000 0.226 14 S C 2.288 176.913 174.600 0.042 0.000 1.026 14 S CA 0.956 59.209 58.200 0.087 0.000 0.972 14 S CB -0.332 62.946 63.200 0.131 0.000 0.814 14 S HN 0.774 nan 8.310 nan 0.000 0.477 15 A N 1.150 123.979 122.820 0.015 0.000 1.877 15 A HA -0.043 4.276 4.320 -0.000 0.000 0.216 15 A C 2.310 179.896 177.584 0.004 0.000 1.186 15 A CA 1.479 53.515 52.037 -0.003 0.000 0.620 15 A CB -0.917 18.076 19.000 -0.012 0.000 0.822 15 A HN 0.336 nan 8.150 nan 0.000 0.443 16 V N -0.047 119.871 119.914 0.007 0.000 2.343 16 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 16 V C 2.808 178.911 176.094 0.016 0.000 1.051 16 V CA 1.976 64.280 62.300 0.007 0.000 1.036 16 V CB -1.416 30.410 31.823 0.004 0.000 0.654 16 V HN 0.620 nan 8.190 nan 0.000 0.451 17 G N -0.560 108.256 108.800 0.026 0.000 2.422 17 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 17 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 17 G C 1.745 176.668 174.900 0.039 0.000 1.146 17 G CA 1.039 46.163 45.100 0.039 0.000 0.769 17 G HN 0.604 nan 8.290 nan 0.000 0.547 18 A N 0.861 123.701 122.820 0.034 0.000 1.898 18 A HA 0.220 4.540 4.320 -0.000 0.000 0.216 18 A C 2.714 180.311 177.584 0.022 0.000 1.181 18 A CA 1.958 54.011 52.037 0.027 0.000 0.620 18 A CB -1.051 17.956 19.000 0.012 0.000 0.819 18 A HN 0.493 nan 8.150 nan 0.000 0.442 19 G N -0.984 107.825 108.800 0.015 0.000 2.418 19 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 19 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 19 G C 1.561 176.471 174.900 0.017 0.000 1.158 19 G CA 1.682 46.789 45.100 0.013 0.000 0.771 19 G HN 0.425 nan 8.290 nan 0.000 0.545 20 T N 1.594 116.160 114.554 0.019 0.000 2.746 20 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 20 T C 2.804 177.519 174.700 0.025 0.000 1.039 20 T CA 1.425 63.537 62.100 0.020 0.000 1.142 20 T CB -0.336 68.544 68.868 0.020 0.000 0.866 20 T HN 0.373 nan 8.240 nan 0.000 0.444 21 A N 1.782 124.621 122.820 0.031 0.000 1.972 21 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 21 A C 2.165 179.770 177.584 0.036 0.000 1.169 21 A CA 1.204 53.264 52.037 0.039 0.000 0.635 21 A CB -0.523 18.505 19.000 0.047 0.000 0.810 21 A HN 0.317 nan 8.150 nan 0.000 0.446 22 M N -0.274 119.343 119.600 0.030 0.000 2.549 22 M HA 0.044 4.524 4.480 -0.000 0.000 0.260 22 M C 1.751 178.063 176.300 0.020 0.000 1.076 22 M CA 0.606 55.921 55.300 0.025 0.000 1.090 22 M CB -1.233 31.381 32.600 0.022 0.000 1.418 22 M HN 0.431 nan 8.290 nan 0.000 0.486 23 I N 0.333 120.915 120.570 0.020 0.000 2.530 23 I HA -0.257 3.913 4.170 -0.000 0.000 0.257 23 I C 2.400 178.526 176.117 0.015 0.000 1.179 23 I CA 0.914 62.224 61.300 0.016 0.000 1.440 23 I CB -0.589 37.421 38.000 0.015 0.000 1.087 23 I HN 0.221 nan 8.210 nan 0.000 0.440 24 A N 1.039 123.871 122.820 0.020 0.000 2.070 24 A HA -0.123 4.196 4.320 -0.000 0.000 0.220 24 A C 2.420 180.008 177.584 0.007 0.000 1.159 24 A CA 1.607 53.655 52.037 0.018 0.000 0.656 24 A CB -1.210 17.808 19.000 0.030 0.000 0.800 24 A HN 0.472 nan 8.150 nan 0.000 0.453 25 G N 0.160 108.964 108.800 0.007 0.000 2.479 25 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.220 25 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.220 25 G C 1.391 176.291 174.900 0.001 0.000 1.115 25 G CA 0.997 46.097 45.100 0.000 0.000 0.757 25 G HN 0.537 nan 8.290 nan 0.000 0.560 26 I N 1.211 121.783 120.570 0.004 0.000 2.194 26 I HA -0.187 3.983 4.170 -0.000 0.000 0.246 26 I C 3.047 179.165 176.117 0.002 0.000 1.093 26 I CA 1.141 62.444 61.300 0.004 0.000 1.355 26 I CB -0.494 37.509 38.000 0.005 0.000 1.046 26 I HN 0.256 nan 8.210 nan 0.000 0.413 27 G N 1.552 110.351 108.800 -0.001 0.000 2.484 27 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 27 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 27 G C -0.563 174.333 174.900 -0.006 0.000 1.219 27 G CA 0.781 45.878 45.100 -0.005 0.000 0.791 27 G HN 0.298 nan 8.290 nan 0.000 0.550 28 P HA -0.040 nan 4.420 nan 0.000 0.218 28 P C 2.061 179.362 177.300 0.001 0.000 1.148 28 P CA 1.660 64.752 63.100 -0.013 0.000 0.822 28 P CB -0.414 31.269 31.700 -0.028 0.000 0.784 29 G N -0.337 108.465 108.800 0.003 0.000 2.421 29 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.216 29 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.216 29 G C 1.606 176.518 174.900 0.021 0.000 1.171 29 G CA 0.764 45.870 45.100 0.010 0.000 0.775 29 G HN 0.153 nan 8.290 nan 0.000 0.543 30 V N 1.473 121.399 119.914 0.020 0.000 2.270 30 V HA -0.034 4.086 4.120 -0.000 0.000 0.245 30 V C 3.155 179.281 176.094 0.054 0.000 1.043 30 V CA 2.092 64.411 62.300 0.031 0.000 1.014 30 V CB -1.152 30.680 31.823 0.014 0.000 0.645 30 V HN 0.429 nan 8.190 nan 0.000 0.447 31 G N -1.021 107.801 108.800 0.037 0.000 2.421 31 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 31 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 31 G C 1.506 176.466 174.900 0.101 0.000 1.171 31 G CA 0.813 45.945 45.100 0.054 0.000 0.775 31 G HN 0.560 nan 8.290 nan 0.000 0.543 32 Q N 0.025 119.861 119.800 0.060 0.000 2.224 32 Q HA 0.035 4.375 4.340 -0.000 0.000 0.203 32 Q C 2.787 178.819 176.000 0.054 0.000 0.970 32 Q CA 0.837 56.670 55.803 0.051 0.000 0.865 32 Q CB -0.241 28.510 28.738 0.022 0.000 0.922 32 Q HN 0.455 nan 8.270 nan 0.000 0.445 33 G N 0.149 108.986 108.800 0.062 0.000 2.402 33 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 33 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 33 G C 1.172 176.110 174.900 0.063 0.000 1.162 33 G CA 0.668 45.798 45.100 0.050 0.000 0.777 33 G HN 0.386 nan 8.290 nan 0.000 0.539 34 Y N 1.996 122.293 120.300 -0.005 0.000 2.145 34 Y HA -0.001 4.549 4.550 -0.000 0.000 0.286 34 Y C 2.900 178.798 175.900 -0.004 0.000 1.145 34 Y CA 1.563 59.660 58.100 -0.004 0.000 1.148 34 Y CB -0.366 38.092 38.460 -0.004 0.000 0.981 34 Y HN 0.239 nan 8.280 nan 0.000 0.507 35 A N 0.574 123.433 122.820 0.065 0.000 1.933 35 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 35 A C 2.403 179.929 177.584 -0.096 0.000 1.175 35 A CA 1.849 53.873 52.037 -0.022 0.000 0.628 35 A CB -1.488 17.548 19.000 0.059 0.000 0.814 35 A HN 0.637 nan 8.150 nan 0.000 0.444 36 A N -0.473 122.309 122.820 -0.063 0.000 1.933 36 A HA 0.127 4.447 4.320 -0.000 0.000 0.218 36 A C 2.396 179.920 177.584 -0.099 0.000 1.175 36 A CA 1.882 53.882 52.037 -0.061 0.000 0.628 36 A CB -1.327 17.654 19.000 -0.032 0.000 0.814 36 A HN 0.713 nan 8.150 nan 0.000 0.444 37 G N -0.240 108.470 108.800 -0.149 0.000 2.418 37 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.217 37 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.217 37 G C 1.580 176.358 174.900 -0.203 0.000 1.158 37 G CA 1.006 46.005 45.100 -0.168 0.000 0.771 37 G HN 0.414 nan 8.290 nan 0.000 0.545 38 K N 0.976 121.196 120.400 -0.299 0.000 2.155 38 K HA 0.135 4.455 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 1.029 57.170 56.287 -0.243 0.000 0.948 38 K CB -0.626 31.694 32.500 -0.301 0.000 0.728 38 K HN 0.273 nan 8.250 nan 0.000 0.448 39 A N 1.126 123.881 122.820 -0.108 0.000 1.930 39 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 39 A C 2.493 180.043 177.584 -0.056 0.000 1.175 39 A CA 1.243 53.241 52.037 -0.065 0.000 0.627 39 A CB -0.553 18.417 19.000 -0.050 0.000 0.815 39 A HN 0.042 nan 8.150 nan 0.000 0.443 40 V N 0.042 119.918 119.914 -0.063 0.000 2.295 40 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 40 V C 2.526 178.592 176.094 -0.046 0.000 1.049 40 V CA 2.289 64.560 62.300 -0.049 0.000 1.024 40 V CB -0.615 31.178 31.823 -0.049 0.000 0.648 40 V HN 0.792 nan 8.190 nan 0.000 0.447 41 E N -0.313 119.851 120.200 -0.059 0.000 2.153 41 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 41 E C 2.252 178.829 176.600 -0.039 0.000 0.988 41 E CA 1.470 57.840 56.400 -0.049 0.000 0.811 41 E CB -0.012 29.651 29.700 -0.062 0.000 0.746 41 E HN 0.562 nan 8.360 nan 0.000 0.466 42 S N -0.239 115.436 115.700 -0.042 0.000 2.406 42 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 42 S C 2.004 176.590 174.600 -0.024 0.000 1.030 42 S CA 0.844 59.026 58.200 -0.031 0.000 0.958 42 S CB 0.309 63.490 63.200 -0.032 0.000 0.811 42 S HN 0.419 nan 8.310 nan 0.000 0.489 43 V N 0.198 120.097 119.914 -0.025 0.000 2.809 43 V HA 0.143 4.263 4.120 -0.000 0.000 0.256 43 V C 2.159 178.243 176.094 -0.017 0.000 1.080 43 V CA 1.222 63.511 62.300 -0.019 0.000 1.102 43 V CB -1.253 30.559 31.823 -0.019 0.000 0.705 43 V HN 0.364 nan 8.190 nan 0.000 0.475 44 A N 0.959 123.767 122.820 -0.019 0.000 1.898 44 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 44 A C 2.442 180.018 177.584 -0.013 0.000 1.181 44 A CA 1.672 53.700 52.037 -0.016 0.000 0.620 44 A CB -0.449 18.540 19.000 -0.018 0.000 0.819 44 A HN 0.545 nan 8.150 nan 0.000 0.442 45 R N -0.776 119.716 120.500 -0.014 0.000 2.200 45 R HA 0.050 4.390 4.340 -0.000 0.000 0.208 45 R C -0.111 176.184 176.300 -0.010 0.000 1.033 45 R CA 0.782 56.875 56.100 -0.011 0.000 1.000 45 R CB 0.167 30.460 30.300 -0.012 0.000 0.906 45 R HN 0.524 nan 8.270 nan 0.000 0.462 46 Q N -0.383 119.411 119.800 -0.011 0.000 3.048 46 Q HA 0.207 4.546 4.340 -0.000 0.000 0.337 46 Q C -2.430 173.565 176.000 -0.009 0.000 0.845 46 Q CA -1.575 54.223 55.803 -0.009 0.000 0.942 46 Q CB 1.517 30.250 28.738 -0.009 0.000 1.454 46 Q HN 0.013 nan 8.270 nan 0.000 0.392 47 P HA -0.227 nan 4.420 nan 0.000 0.218 47 P C 0.705 178.001 177.300 -0.007 0.000 1.146 47 P CA 1.568 64.663 63.100 -0.008 0.000 0.813 47 P CB 0.347 32.043 31.700 -0.007 0.000 0.778 48 E N -0.246 119.950 120.200 -0.006 0.000 2.285 48 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 48 E C 1.603 178.200 176.600 -0.005 0.000 0.997 48 E CA 0.951 57.347 56.400 -0.005 0.000 0.845 48 E CB -1.140 28.558 29.700 -0.004 0.000 0.782 48 E HN 0.154 nan 8.360 nan 0.000 0.491 49 A N 1.048 123.864 122.820 -0.006 0.000 2.415 49 A HA 0.147 4.467 4.320 -0.000 0.000 0.248 49 A C 1.690 179.270 177.584 -0.007 0.000 1.299 49 A CA -0.028 52.005 52.037 -0.006 0.000 0.899 49 A CB -0.404 18.592 19.000 -0.006 0.000 0.997 49 A HN 0.130 nan 8.150 nan 0.000 0.506 50 K N 0.224 120.619 120.400 -0.008 0.000 2.063 50 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 50 K C 1.966 178.562 176.600 -0.008 0.000 1.048 50 K CA 1.693 57.975 56.287 -0.009 0.000 0.928 50 K CB -0.433 32.062 32.500 -0.008 0.000 0.713 50 K HN 0.414 nan 8.250 nan 0.000 0.442 51 G N 1.047 109.843 108.800 -0.006 0.000 2.459 51 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 51 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 51 G C 1.080 175.977 174.900 -0.005 0.000 1.183 51 G CA 1.230 46.327 45.100 -0.005 0.000 0.776 51 G HN 0.339 nan 8.290 nan 0.000 0.552 52 D N 0.376 120.774 120.400 -0.004 0.000 2.144 52 D HA -0.040 4.599 4.640 -0.000 0.000 0.199 52 D C 2.549 178.846 176.300 -0.005 0.000 0.984 52 D CA 0.358 54.356 54.000 -0.004 0.000 0.834 52 D CB -0.134 40.664 40.800 -0.003 0.000 0.955 52 D HN 0.373 nan 8.370 nan 0.000 0.465 53 I N 0.445 121.011 120.570 -0.008 0.000 2.179 53 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 53 I C 2.324 178.434 176.117 -0.011 0.000 1.088 53 I CA 0.844 62.137 61.300 -0.011 0.000 1.357 53 I CB -0.035 37.956 38.000 -0.015 0.000 1.051 53 I HN -0.038 nan 8.210 nan 0.000 0.409 54 I N 0.109 120.673 120.570 -0.010 0.000 2.406 54 I HA -0.217 3.953 4.170 -0.000 0.000 0.249 54 I C 2.710 178.823 176.117 -0.007 0.000 1.122 54 I CA 1.324 62.618 61.300 -0.010 0.000 1.431 54 I CB -0.229 37.766 38.000 -0.009 0.000 1.087 54 I HN 0.297 nan 8.210 nan 0.000 0.424 55 S N -0.327 115.370 115.700 -0.005 0.000 2.406 55 S HA -0.132 4.337 4.470 -0.000 0.000 0.228 55 S C 1.938 176.537 174.600 -0.001 0.000 1.020 55 S CA 1.542 59.740 58.200 -0.003 0.000 0.965 55 S CB -0.646 62.552 63.200 -0.002 0.000 0.798 55 S HN 0.316 nan 8.310 nan 0.000 0.488 56 T N 2.148 116.702 114.554 -0.001 0.000 2.857 56 T HA 0.106 4.456 4.350 -0.000 0.000 0.266 56 T C 1.710 176.412 174.700 0.002 0.000 1.048 56 T CA 1.335 63.436 62.100 0.001 0.000 1.139 56 T CB -0.361 68.508 68.868 0.002 0.000 0.874 56 T HN 0.441 nan 8.240 nan 0.000 0.455 57 M N 0.908 120.507 119.600 -0.002 0.000 2.117 57 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 57 M C 2.100 178.400 176.300 0.000 0.000 1.065 57 M CA 1.547 56.846 55.300 -0.003 0.000 1.114 57 M CB -0.232 32.362 32.600 -0.011 0.000 1.361 57 M HN 0.081 nan 8.290 nan 0.000 0.408 58 V N 0.739 120.652 119.914 -0.002 0.000 2.358 58 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 58 V C 2.388 178.481 176.094 -0.001 0.000 1.047 58 V CA 1.482 63.781 62.300 -0.002 0.000 1.035 58 V CB -0.640 31.181 31.823 -0.003 0.000 0.658 58 V HN 0.556 nan 8.190 nan 0.000 0.452 59 L N 0.332 121.556 121.223 0.001 0.000 1.994 59 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 59 L C 2.422 179.295 176.870 0.004 0.000 1.071 59 L CA 2.242 57.084 54.840 0.002 0.000 0.745 59 L CB -0.955 41.106 42.059 0.004 0.000 0.892 59 L HN 0.445 nan 8.230 nan 0.000 0.431 60 G N -1.295 107.510 108.800 0.008 0.000 2.408 60 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 60 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 60 G C 1.407 176.313 174.900 0.011 0.000 1.150 60 G CA 0.387 45.495 45.100 0.013 0.000 0.776 60 G HN 0.467 nan 8.290 nan 0.000 0.542 61 Q N 0.027 119.832 119.800 0.008 0.000 2.119 61 Q HA 0.070 4.410 4.340 -0.000 0.000 0.201 61 Q C 3.030 179.025 176.000 -0.010 0.000 0.972 61 Q CA 1.004 56.809 55.803 0.004 0.000 0.847 61 Q CB -0.210 28.529 28.738 0.003 0.000 0.903 61 Q HN 0.470 nan 8.270 nan 0.000 0.433 62 A N 0.377 123.191 122.820 -0.011 0.000 1.908 62 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 62 A C 2.314 179.880 177.584 -0.029 0.000 1.181 62 A CA 1.415 53.440 52.037 -0.019 0.000 0.627 62 A CB -0.779 18.214 19.000 -0.012 0.000 0.818 62 A HN 0.217 nan 8.150 nan 0.000 0.445 63 V N -0.212 119.690 119.914 -0.019 0.000 2.332 63 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 63 V C 2.965 179.035 176.094 -0.040 0.000 1.055 63 V CA 1.967 64.254 62.300 -0.022 0.000 1.038 63 V CB -1.109 30.711 31.823 -0.004 0.000 0.651 63 V HN 0.615 nan 8.190 nan 0.000 0.450 64 A N -0.392 122.410 122.820 -0.030 0.000 2.172 64 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 64 A C 2.104 179.650 177.584 -0.063 0.000 1.154 64 A CA 1.578 53.594 52.037 -0.035 0.000 0.701 64 A CB -0.385 18.608 19.000 -0.011 0.000 0.789 64 A HN 0.580 nan 8.150 nan 0.000 0.465 65 E N 0.569 120.724 120.200 -0.075 0.000 2.285 65 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 65 E C 2.044 178.536 176.600 -0.179 0.000 0.997 65 E CA 1.183 57.527 56.400 -0.094 0.000 0.845 65 E CB -0.279 29.381 29.700 -0.068 0.000 0.782 65 E HN 0.648 nan 8.360 nan 0.000 0.491 66 S N -0.660 114.890 115.700 -0.249 0.000 2.370 66 S HA -0.235 4.234 4.470 -0.000 0.000 0.226 66 S C 2.186 176.219 174.600 -0.944 0.000 1.033 66 S CA 1.835 59.725 58.200 -0.516 0.000 1.011 66 S CB -1.343 61.586 63.200 -0.451 0.000 0.852 66 S HN 0.434 nan 8.310 nan 0.000 0.457 67 T N -1.333 112.856 114.554 -0.609 0.000 2.995 67 T HA 0.181 4.531 4.350 -0.000 0.000 0.269 67 T C 1.963 176.555 174.700 -0.179 0.000 1.091 67 T CA 0.995 62.861 62.100 -0.390 0.000 1.128 67 T CB -1.087 67.740 68.868 -0.067 0.000 0.891 67 T HN 0.494 nan 8.240 nan 0.000 0.492 68 G N 2.014 110.715 108.800 -0.165 0.000 2.418 68 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 68 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.217 68 G C 1.455 176.313 174.900 -0.070 0.000 1.158 68 G CA 0.668 45.719 45.100 -0.081 0.000 0.771 68 G HN 0.455 nan 8.290 nan 0.000 0.545 69 I N 0.264 120.752 120.570 -0.138 0.000 2.315 69 I HA -0.080 4.090 4.170 -0.000 0.000 0.248 69 I C 2.518 178.670 176.117 0.059 0.000 1.117 69 I CA 0.564 61.825 61.300 -0.064 0.000 1.404 69 I CB -1.254 36.690 38.000 -0.093 0.000 1.071 69 I HN 0.138 nan 8.210 nan 0.000 0.419 70 Y N 1.278 121.585 120.300 0.012 0.000 2.145 70 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 70 Y C 3.018 178.926 175.900 0.014 0.000 1.145 70 Y CA 0.852 58.959 58.100 0.012 0.000 1.148 70 Y CB -1.467 37.000 38.460 0.010 0.000 0.981 70 Y HN 0.097 nan 8.280 nan 0.000 0.507 71 S N 0.011 115.814 115.700 0.172 0.000 2.368 71 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 71 S C 2.103 176.750 174.600 0.078 0.000 1.030 71 S CA 1.183 59.444 58.200 0.103 0.000 0.999 71 S CB -0.680 62.561 63.200 0.069 0.000 0.844 71 S HN 0.342 nan 8.310 nan 0.000 0.459 72 L N 1.619 122.883 121.223 0.068 0.000 2.083 72 L HA -0.009 4.330 4.340 -0.000 0.000 0.209 72 L C 2.099 179.012 176.870 0.072 0.000 1.083 72 L CA 1.546 56.421 54.840 0.059 0.000 0.752 72 L CB -0.624 41.462 42.059 0.045 0.000 0.899 72 L HN 0.124 nan 8.230 nan 0.000 0.433 73 V N -0.450 119.515 119.914 0.086 0.000 2.453 73 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 73 V C 2.484 178.616 176.094 0.064 0.000 1.048 73 V CA 1.302 63.650 62.300 0.080 0.000 1.049 73 V CB -0.442 31.437 31.823 0.094 0.000 0.672 73 V HN 0.347 nan 8.190 nan 0.000 0.457 74 I N 0.655 121.264 120.570 0.065 0.000 2.226 74 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 74 I C 2.664 178.807 176.117 0.042 0.000 1.100 74 I CA 1.926 63.253 61.300 0.045 0.000 1.374 74 I CB -1.532 36.499 38.000 0.052 0.000 1.057 74 I HN 0.307 nan 8.210 nan 0.000 0.413 75 A N 0.662 123.511 122.820 0.050 0.000 1.930 75 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 75 A C 2.355 179.963 177.584 0.040 0.000 1.175 75 A CA 1.109 53.170 52.037 0.040 0.000 0.627 75 A CB -0.713 18.310 19.000 0.040 0.000 0.815 75 A HN 0.402 nan 8.150 nan 0.000 0.443 76 L N -0.763 120.507 121.223 0.077 0.000 2.217 76 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 76 L C 2.315 179.262 176.870 0.127 0.000 1.107 76 L CA 0.596 55.523 54.840 0.146 0.000 0.783 76 L CB -0.366 41.797 42.059 0.173 0.000 0.919 76 L HN 0.366 nan 8.230 nan 0.000 0.442 77 I N -0.310 120.297 120.570 0.062 0.000 2.202 77 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 77 I C 2.349 178.462 176.117 -0.007 0.000 1.091 77 I CA 1.274 62.589 61.300 0.025 0.000 1.368 77 I CB -0.127 37.865 38.000 -0.014 0.000 1.058 77 I HN 0.179 nan 8.210 nan 0.000 0.410 78 L N 0.130 121.346 121.223 -0.011 0.000 2.127 78 L HA -0.226 4.113 4.340 -0.000 0.000 0.211 78 L C 2.352 179.196 176.870 -0.043 0.000 1.089 78 L CA 1.268 56.102 54.840 -0.010 0.000 0.757 78 L CB -0.370 41.708 42.059 0.031 0.000 0.899 78 L HN 0.304 nan 8.230 nan 0.000 0.434 79 L N -2.535 118.625 121.223 -0.106 0.000 2.249 79 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 79 L C 1.585 178.231 176.870 -0.374 0.000 1.090 79 L CA 1.109 55.769 54.840 -0.301 0.000 0.802 79 L CB -0.122 41.624 42.059 -0.523 0.000 0.947 79 L HN 0.250 nan 8.230 nan 0.000 0.453 80 Y N -1.464 118.838 120.300 0.002 0.000 2.448 80 Y HA 0.393 4.943 4.550 -0.000 0.000 0.257 80 Y C 1.055 176.949 175.900 -0.010 0.000 1.089 80 Y CA -0.044 58.055 58.100 -0.001 0.000 1.245 80 Y CB 0.887 39.346 38.460 -0.001 0.000 1.282 80 Y HN -0.018 nan 8.280 nan 0.000 0.529 81 A N 0.479 123.363 122.820 0.107 0.000 3.045 81 A HA 0.152 4.472 4.320 -0.000 0.000 0.244 81 A C -0.645 176.926 177.584 -0.021 0.000 0.917 81 A CA -0.503 51.560 52.037 0.043 0.000 1.075 81 A CB -0.361 18.660 19.000 0.035 0.000 1.202 81 A HN 0.193 nan 8.150 nan 0.000 0.486 82 N N 1.770 120.456 118.700 -0.023 0.000 2.411 82 N HA 0.057 4.796 4.740 -0.000 0.000 0.265 82 N C -1.733 173.702 175.510 -0.125 0.000 1.266 82 N CA -0.363 52.645 53.050 -0.070 0.000 0.889 82 N CB 1.235 39.722 38.487 -0.000 0.000 1.069 82 N HN 0.167 nan 8.380 nan 0.000 0.476 83 P HA 0.108 nan 4.420 nan 0.000 0.251 83 P C 0.594 177.726 177.300 -0.280 0.000 1.223 83 P CA 0.537 63.446 63.100 -0.318 0.000 0.796 83 P CB 0.100 31.534 31.700 -0.445 0.000 1.068 84 F N 0.150 120.106 119.950 0.009 0.000 2.317 84 F HA -0.075 4.452 4.527 -0.000 0.000 0.293 84 F C 2.403 178.210 175.800 0.011 0.000 1.085 84 F CA 0.447 58.452 58.000 0.009 0.000 1.390 84 F CB -0.939 38.066 39.000 0.008 0.000 1.077 84 F HN -0.282 nan 8.300 nan 0.000 0.517 85 V N -1.175 118.844 119.914 0.175 0.000 2.469 85 V HA -0.158 3.962 4.120 -0.000 0.000 0.251 85 V C 2.178 178.318 176.094 0.076 0.000 1.064 85 V CA 2.122 64.487 62.300 0.109 0.000 1.066 85 V CB -1.790 30.077 31.823 0.075 0.000 0.667 85 V HN 0.335 nan 8.190 nan 0.000 0.461 86 G N 0.084 108.918 108.800 0.057 0.000 2.484 86 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.218 86 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.218 86 G C 1.474 176.403 174.900 0.047 0.000 1.130 86 G CA 0.727 45.850 45.100 0.039 0.000 0.784 86 G HN 0.552 nan 8.290 nan 0.000 0.543 87 L N 0.164 121.430 121.223 0.072 0.000 2.492 87 L HA 0.272 4.612 4.340 -0.000 0.000 0.223 87 L C 0.697 177.605 176.870 0.064 0.000 1.132 87 L CA -0.190 54.694 54.840 0.073 0.000 0.850 87 L CB -0.168 41.958 42.059 0.112 0.000 0.966 87 L HN 0.081 nan 8.230 nan 0.000 0.454 88 L N 0.939 122.202 121.223 0.066 0.000 2.361 88 L HA 0.350 4.690 4.340 -0.000 0.000 0.278 88 L C 1.060 177.951 176.870 0.036 0.000 1.113 88 L CA 0.123 54.993 54.840 0.050 0.000 0.849 88 L CB 0.084 42.177 42.059 0.056 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