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_k 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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.477 32.600 -0.206 0.000 1.302 2 D N 2.869 123.290 120.400 0.034 0.000 2.388 2 D HA 0.366 5.006 4.640 0.000 0.000 0.254 2 D C 0.696 177.051 176.300 0.092 0.000 1.111 2 D CA -0.697 53.342 54.000 0.066 0.000 0.993 2 D CB 0.923 41.773 40.800 0.083 0.000 1.118 2 D HN 0.694 nan 8.370 nan 0.000 0.502 3 M N 0.863 120.505 119.600 0.070 0.000 2.229 3 M HA 0.040 4.521 4.480 0.000 0.000 0.264 3 M C 1.333 177.685 176.300 0.086 0.000 1.063 3 M CA 1.117 56.457 55.300 0.066 0.000 1.114 3 M CB -0.685 31.943 32.600 0.046 0.000 1.387 3 M HN 0.595 nan 8.290 nan 0.000 0.420 4 L N -0.642 120.633 121.223 0.088 0.000 2.093 4 L HA -0.067 4.273 4.340 0.000 0.000 0.208 4 L C 2.105 179.035 176.870 0.099 0.000 1.085 4 L CA 1.814 56.695 54.840 0.068 0.000 0.755 4 L CB -1.070 41.012 42.059 0.039 0.000 0.904 4 L HN 0.429 nan 8.230 nan 0.000 0.435 5 F N -0.399 119.551 119.950 -0.000 0.000 2.146 5 F HA -0.174 4.353 4.527 0.000 0.000 0.298 5 F C 2.317 178.114 175.800 -0.005 0.000 1.096 5 F CA 1.122 59.120 58.000 -0.003 0.000 1.275 5 F CB -0.040 38.957 39.000 -0.005 0.000 1.008 5 F HN 0.182 nan 8.300 nan 0.000 0.480 6 A N 0.281 123.268 122.820 0.277 0.000 1.877 6 A HA -0.213 4.107 4.320 0.000 0.000 0.216 6 A C 2.130 179.785 177.584 0.117 0.000 1.186 6 A CA 1.799 53.928 52.037 0.153 0.000 0.620 6 A CB -0.638 18.408 19.000 0.077 0.000 0.822 6 A HN 0.377 nan 8.150 nan 0.000 0.443 7 K N -0.932 119.526 120.400 0.096 0.000 2.097 7 K HA -0.098 4.222 4.320 0.000 0.000 0.206 7 K C 2.125 178.758 176.600 0.055 0.000 1.049 7 K CA 1.695 58.023 56.287 0.069 0.000 0.933 7 K CB -0.389 32.143 32.500 0.053 0.000 0.717 7 K HN 0.477 nan 8.250 nan 0.000 0.442 8 T N 0.989 115.572 114.554 0.048 0.000 2.708 8 T HA -0.131 4.219 4.350 0.000 0.000 0.266 8 T C 1.976 176.687 174.700 0.018 0.000 1.037 8 T CA 1.686 63.785 62.100 -0.001 0.000 1.146 8 T CB -0.206 68.605 68.868 -0.094 0.000 0.865 8 T HN 0.236 nan 8.240 nan 0.000 0.435 9 V N -0.001 119.958 119.914 0.076 0.000 2.719 9 V HA 0.036 4.156 4.120 0.000 0.000 0.252 9 V C 2.267 178.374 176.094 0.021 0.000 1.065 9 V CA 0.986 63.325 62.300 0.065 0.000 1.086 9 V CB -0.738 31.163 31.823 0.130 0.000 0.700 9 V HN 0.297 nan 8.190 nan 0.000 0.467 10 V N 0.252 120.178 119.914 0.021 0.000 2.453 10 V HA -0.116 4.004 4.120 0.000 0.000 0.247 10 V C 2.542 178.654 176.094 0.030 0.000 1.048 10 V CA 2.404 64.696 62.300 -0.014 0.000 1.049 10 V CB -0.254 31.578 31.823 0.015 0.000 0.672 10 V HN 0.539 nan 8.190 nan 0.000 0.457 11 L N -0.376 120.875 121.223 0.046 0.000 2.109 11 L HA -0.039 4.301 4.340 0.000 0.000 0.207 11 L C 2.687 179.569 176.870 0.020 0.000 1.086 11 L CA 1.280 56.147 54.840 0.045 0.000 0.760 11 L CB -0.755 41.320 42.059 0.028 0.000 0.910 11 L HN 0.339 nan 8.230 nan 0.000 0.437 12 A N 0.301 123.125 122.820 0.006 0.000 1.902 12 A HA -0.176 4.144 4.320 0.000 0.000 0.217 12 A C 2.508 180.091 177.584 -0.001 0.000 1.181 12 A CA 1.766 53.801 52.037 -0.003 0.000 0.623 12 A CB -0.652 18.342 19.000 -0.009 0.000 0.818 12 A HN 0.387 nan 8.150 nan 0.000 0.443 13 A N -0.873 121.943 122.820 -0.005 0.000 1.969 13 A HA -0.005 4.315 4.320 0.000 0.000 0.218 13 A C 2.381 179.971 177.584 0.010 0.000 1.169 13 A CA 1.855 53.883 52.037 -0.015 0.000 0.635 13 A CB -0.646 18.320 19.000 -0.056 0.000 0.810 13 A HN 0.431 nan 8.150 nan 0.000 0.445 14 S N -0.292 115.433 115.700 0.041 0.000 2.383 14 S HA 0.039 4.509 4.470 0.000 0.000 0.227 14 S C 2.276 176.901 174.600 0.042 0.000 1.026 14 S CA 0.976 59.227 58.200 0.086 0.000 0.981 14 S CB -0.313 62.965 63.200 0.130 0.000 0.818 14 S HN 0.769 nan 8.310 nan 0.000 0.472 15 A N 1.125 123.954 122.820 0.015 0.000 1.873 15 A HA -0.027 4.293 4.320 0.000 0.000 0.215 15 A C 2.305 179.891 177.584 0.004 0.000 1.186 15 A CA 1.382 53.418 52.037 -0.002 0.000 0.616 15 A CB -0.907 18.085 19.000 -0.013 0.000 0.823 15 A HN 0.331 nan 8.150 nan 0.000 0.442 16 V N 0.000 119.918 119.914 0.006 0.000 2.343 16 V HA -0.197 3.923 4.120 0.000 0.000 0.247 16 V C 2.788 178.892 176.094 0.016 0.000 1.051 16 V CA 2.030 64.335 62.300 0.007 0.000 1.036 16 V CB -1.386 30.439 31.823 0.003 0.000 0.654 16 V HN 0.621 nan 8.190 nan 0.000 0.451 17 G N -0.700 108.116 108.800 0.026 0.000 2.408 17 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 17 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 17 G C 1.744 176.667 174.900 0.039 0.000 1.150 17 G CA 0.972 46.096 45.100 0.039 0.000 0.776 17 G HN 0.603 nan 8.290 nan 0.000 0.542 18 A N 0.894 123.734 122.820 0.034 0.000 1.898 18 A HA 0.215 4.535 4.320 0.000 0.000 0.216 18 A C 2.702 180.299 177.584 0.023 0.000 1.181 18 A CA 1.959 54.013 52.037 0.028 0.000 0.620 18 A CB -1.032 17.976 19.000 0.013 0.000 0.819 18 A HN 0.481 nan 8.150 nan 0.000 0.442 19 G N -0.994 107.816 108.800 0.016 0.000 2.418 19 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 19 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 19 G C 1.556 176.467 174.900 0.017 0.000 1.158 19 G CA 1.667 46.775 45.100 0.013 0.000 0.771 19 G HN 0.425 nan 8.290 nan 0.000 0.545 20 T N 1.565 116.131 114.554 0.019 0.000 2.788 20 T HA 0.045 4.395 4.350 0.000 0.000 0.268 20 T C 2.788 177.504 174.700 0.025 0.000 1.044 20 T CA 1.377 63.489 62.100 0.020 0.000 1.139 20 T CB -0.300 68.580 68.868 0.020 0.000 0.867 20 T HN 0.371 nan 8.240 nan 0.000 0.454 21 A N 1.733 124.572 122.820 0.032 0.000 1.972 21 A HA -0.027 4.294 4.320 0.000 0.000 0.219 21 A C 2.157 179.763 177.584 0.036 0.000 1.169 21 A CA 1.141 53.201 52.037 0.039 0.000 0.635 21 A CB -0.499 18.529 19.000 0.047 0.000 0.810 21 A HN 0.312 nan 8.150 nan 0.000 0.446 22 M N -0.260 119.357 119.600 0.030 0.000 2.549 22 M HA 0.052 4.532 4.480 0.000 0.000 0.260 22 M C 1.736 178.048 176.300 0.020 0.000 1.076 22 M CA 0.614 55.929 55.300 0.025 0.000 1.090 22 M CB -1.222 31.391 32.600 0.022 0.000 1.418 22 M HN 0.426 nan 8.290 nan 0.000 0.486 23 I N 0.305 120.887 120.570 0.019 0.000 2.530 23 I HA -0.245 3.925 4.170 0.000 0.000 0.257 23 I C 2.375 178.501 176.117 0.015 0.000 1.179 23 I CA 0.846 62.155 61.300 0.016 0.000 1.440 23 I CB -0.564 37.446 38.000 0.015 0.000 1.087 23 I HN 0.215 nan 8.210 nan 0.000 0.440 24 A N 1.011 123.843 122.820 0.020 0.000 2.070 24 A HA -0.114 4.206 4.320 0.000 0.000 0.220 24 A C 2.407 179.995 177.584 0.007 0.000 1.159 24 A CA 1.561 53.609 52.037 0.018 0.000 0.656 24 A CB -1.178 17.840 19.000 0.029 0.000 0.800 24 A HN 0.471 nan 8.150 nan 0.000 0.453 25 G N 0.124 108.928 108.800 0.006 0.000 2.501 25 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 25 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 25 G C 1.383 176.283 174.900 0.000 0.000 1.114 25 G CA 0.976 46.077 45.100 0.000 0.000 0.757 25 G HN 0.536 nan 8.290 nan 0.000 0.559 26 I N 1.212 121.785 120.570 0.003 0.000 2.208 26 I HA -0.166 4.005 4.170 0.000 0.000 0.245 26 I C 3.064 179.182 176.117 0.002 0.000 1.097 26 I CA 1.081 62.384 61.300 0.004 0.000 1.363 26 I CB -0.559 37.444 38.000 0.005 0.000 1.051 26 I HN 0.252 nan 8.210 nan 0.000 0.413 27 G N 1.746 110.545 108.800 -0.001 0.000 2.552 27 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 27 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 27 G C -0.557 174.340 174.900 -0.006 0.000 1.240 27 G CA 0.906 46.003 45.100 -0.005 0.000 0.796 27 G HN 0.292 nan 8.290 nan 0.000 0.568 28 P HA -0.064 nan 4.420 nan 0.000 0.217 28 P C 2.050 179.350 177.300 0.001 0.000 1.148 28 P CA 1.740 64.832 63.100 -0.013 0.000 0.828 28 P CB -0.453 31.230 31.700 -0.028 0.000 0.783 29 G N -0.434 108.368 108.800 0.003 0.000 2.418 29 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 29 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 29 G C 1.608 176.521 174.900 0.021 0.000 1.158 29 G CA 0.737 45.843 45.100 0.010 0.000 0.771 29 G HN 0.157 nan 8.290 nan 0.000 0.545 30 V N 1.493 121.419 119.914 0.020 0.000 2.244 30 V HA -0.043 4.077 4.120 0.000 0.000 0.244 30 V C 3.160 179.287 176.094 0.055 0.000 1.042 30 V CA 2.120 64.438 62.300 0.031 0.000 1.006 30 V CB -1.172 30.660 31.823 0.014 0.000 0.641 30 V HN 0.426 nan 8.190 nan 0.000 0.446 31 G N -1.150 107.672 108.800 0.038 0.000 2.418 31 G HA2 -0.270 3.691 3.960 0.000 0.000 0.217 31 G HA3 -0.270 3.691 3.960 0.000 0.000 0.217 31 G C 1.514 176.476 174.900 0.102 0.000 1.158 31 G CA 0.818 45.952 45.100 0.056 0.000 0.771 31 G HN 0.559 nan 8.290 nan 0.000 0.545 32 Q N -0.030 119.806 119.800 0.061 0.000 2.167 32 Q HA 0.033 4.373 4.340 0.000 0.000 0.202 32 Q C 2.803 178.836 176.000 0.054 0.000 0.970 32 Q CA 0.826 56.660 55.803 0.051 0.000 0.855 32 Q CB -0.238 28.513 28.738 0.022 0.000 0.911 32 Q HN 0.458 nan 8.270 nan 0.000 0.438 33 G N 0.098 108.935 108.800 0.062 0.000 2.422 33 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 33 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 33 G C 1.168 176.105 174.900 0.062 0.000 1.146 33 G CA 0.673 45.802 45.100 0.050 0.000 0.769 33 G HN 0.384 nan 8.290 nan 0.000 0.547 34 Y N 1.976 122.273 120.300 -0.005 0.000 2.145 34 Y HA 0.022 4.572 4.550 0.000 0.000 0.286 34 Y C 2.905 178.803 175.900 -0.004 0.000 1.145 34 Y CA 1.518 59.616 58.100 -0.004 0.000 1.148 34 Y CB -0.397 38.061 38.460 -0.004 0.000 0.981 34 Y HN 0.238 nan 8.280 nan 0.000 0.507 35 A N 0.651 123.505 122.820 0.056 0.000 1.940 35 A HA -0.159 4.161 4.320 0.000 0.000 0.219 35 A C 2.408 179.931 177.584 -0.101 0.000 1.176 35 A CA 1.991 54.010 52.037 -0.030 0.000 0.631 35 A CB -1.522 17.511 19.000 0.054 0.000 0.814 35 A HN 0.644 nan 8.150 nan 0.000 0.446 36 A N -0.522 122.259 122.820 -0.066 0.000 1.902 36 A HA 0.138 4.458 4.320 0.000 0.000 0.217 36 A C 2.412 179.936 177.584 -0.100 0.000 1.181 36 A CA 1.872 53.871 52.037 -0.063 0.000 0.623 36 A CB -1.359 17.621 19.000 -0.033 0.000 0.818 36 A HN 0.730 nan 8.150 nan 0.000 0.443 37 G N -0.187 108.524 108.800 -0.148 0.000 2.418 37 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 37 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 37 G C 1.589 176.367 174.900 -0.203 0.000 1.158 37 G CA 1.068 46.066 45.100 -0.169 0.000 0.771 37 G HN 0.406 nan 8.290 nan 0.000 0.545 38 K N 0.945 121.164 120.400 -0.302 0.000 2.148 38 K HA 0.133 4.453 4.320 0.000 0.000 0.204 38 K C 2.800 179.321 176.600 -0.133 0.000 1.050 38 K CA 1.047 57.186 56.287 -0.248 0.000 0.942 38 K CB -0.666 31.649 32.500 -0.308 0.000 0.724 38 K HN 0.276 nan 8.250 nan 0.000 0.446 39 A N 1.069 123.823 122.820 -0.110 0.000 1.930 39 A HA -0.090 4.230 4.320 0.000 0.000 0.217 39 A C 2.490 180.040 177.584 -0.056 0.000 1.175 39 A CA 1.288 53.286 52.037 -0.066 0.000 0.627 39 A CB -0.573 18.397 19.000 -0.051 0.000 0.815 39 A HN 0.042 nan 8.150 nan 0.000 0.443 40 V N 0.072 119.948 119.914 -0.064 0.000 2.343 40 V HA -0.266 3.854 4.120 0.000 0.000 0.247 40 V C 2.525 178.591 176.094 -0.046 0.000 1.051 40 V CA 2.315 64.585 62.300 -0.049 0.000 1.036 40 V CB -0.626 31.167 31.823 -0.050 0.000 0.654 40 V HN 0.792 nan 8.190 nan 0.000 0.451 41 E N -0.335 119.830 120.200 -0.059 0.000 2.150 41 E HA -0.180 4.170 4.350 0.000 0.000 0.193 41 E C 2.256 178.832 176.600 -0.039 0.000 0.985 41 E CA 1.427 57.798 56.400 -0.050 0.000 0.814 41 E CB -0.003 29.659 29.700 -0.063 0.000 0.752 41 E HN 0.567 nan 8.360 nan 0.000 0.466 42 S N -0.211 115.464 115.700 -0.042 0.000 2.406 42 S HA -0.084 4.386 4.470 0.000 0.000 0.224 42 S C 2.018 176.604 174.600 -0.024 0.000 1.030 42 S CA 0.857 59.038 58.200 -0.031 0.000 0.958 42 S CB 0.292 63.473 63.200 -0.032 0.000 0.811 42 S HN 0.416 nan 8.310 nan 0.000 0.489 43 V N 0.272 120.171 119.914 -0.025 0.000 2.667 43 V HA 0.129 4.249 4.120 0.000 0.000 0.252 43 V C 2.173 178.257 176.094 -0.017 0.000 1.065 43 V CA 1.239 63.527 62.300 -0.019 0.000 1.083 43 V CB -1.281 30.531 31.823 -0.019 0.000 0.692 43 V HN 0.367 nan 8.190 nan 0.000 0.468 44 A N 0.830 123.639 122.820 -0.019 0.000 1.898 44 A HA -0.045 4.275 4.320 0.000 0.000 0.216 44 A C 2.426 180.002 177.584 -0.013 0.000 1.181 44 A CA 1.611 53.639 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 0.530 nan 8.150 nan 0.000 0.442 45 R N -0.814 119.677 120.500 -0.014 0.000 2.276 45 R HA 0.075 4.415 4.340 0.000 0.000 0.196 45 R C -0.279 176.015 176.300 -0.010 0.000 0.961 45 R CA 0.518 56.611 56.100 -0.012 0.000 1.024 45 R CB 0.260 30.552 30.300 -0.012 0.000 0.940 45 R HN 0.527 nan 8.270 nan 0.000 0.480 46 Q N -0.461 119.332 119.800 -0.011 0.000 3.557 46 Q HA 0.198 4.538 4.340 0.000 0.000 0.264 46 Q C -2.444 173.550 176.000 -0.009 0.000 0.850 46 Q CA -1.518 54.280 55.803 -0.009 0.000 0.833 46 Q CB 1.603 30.336 28.738 -0.009 0.000 1.505 46 Q HN -0.019 nan 8.270 nan 0.000 0.402 47 P HA -0.214 nan 4.420 nan 0.000 0.218 47 P C 0.682 177.978 177.300 -0.007 0.000 1.146 47 P CA 1.514 64.609 63.100 -0.008 0.000 0.813 47 P CB 0.441 32.136 31.700 -0.007 0.000 0.778 48 E N 0.098 120.294 120.200 -0.006 0.000 2.150 48 E HA -0.061 4.289 4.350 0.000 0.000 0.193 48 E C 1.781 178.377 176.600 -0.005 0.000 0.985 48 E CA 1.278 57.675 56.400 -0.005 0.000 0.814 48 E CB -1.140 28.558 29.700 -0.004 0.000 0.752 48 E HN 0.188 nan 8.360 nan 0.000 0.466 49 A N 0.954 123.771 122.820 -0.006 0.000 2.411 49 A HA 0.084 4.404 4.320 0.000 0.000 0.251 49 A C 1.675 179.255 177.584 -0.007 0.000 1.317 49 A CA 0.045 52.078 52.037 -0.006 0.000 0.904 49 A CB -0.444 18.552 19.000 -0.006 0.000 0.993 49 A HN 0.105 nan 8.150 nan 0.000 0.504 50 K N 0.171 120.566 120.400 -0.008 0.000 2.063 50 K HA -0.144 4.176 4.320 0.000 0.000 0.208 50 K C 1.972 178.568 176.600 -0.008 0.000 1.048 50 K CA 1.625 57.906 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 0.415 nan 8.250 nan 0.000 0.442 51 G N 1.093 109.889 108.800 -0.006 0.000 2.480 51 G HA2 -0.280 3.681 3.960 0.000 0.000 0.216 51 G HA3 -0.280 3.681 3.960 0.000 0.000 0.216 51 G C 1.076 175.973 174.900 -0.005 0.000 1.200 51 G CA 1.231 46.328 45.100 -0.005 0.000 0.782 51 G HN 0.337 nan 8.290 nan 0.000 0.554 52 D N 0.370 120.768 120.400 -0.004 0.000 2.144 52 D HA -0.047 4.593 4.640 0.000 0.000 0.199 52 D C 2.537 178.834 176.300 -0.005 0.000 0.984 52 D CA 0.390 54.388 54.000 -0.004 0.000 0.834 52 D CB -0.133 40.665 40.800 -0.003 0.000 0.955 52 D HN 0.376 nan 8.370 nan 0.000 0.465 53 I N 0.370 120.935 120.570 -0.008 0.000 2.202 53 I HA -0.206 3.964 4.170 0.000 0.000 0.242 53 I C 2.319 178.429 176.117 -0.011 0.000 1.091 53 I CA 0.779 62.072 61.300 -0.011 0.000 1.368 53 I CB -0.012 37.979 38.000 -0.015 0.000 1.058 53 I HN -0.039 nan 8.210 nan 0.000 0.410 54 I N 0.139 120.703 120.570 -0.010 0.000 2.406 54 I HA -0.224 3.946 4.170 0.000 0.000 0.249 54 I C 2.728 178.841 176.117 -0.007 0.000 1.122 54 I CA 1.361 62.655 61.300 -0.010 0.000 1.431 54 I CB -0.231 37.763 38.000 -0.009 0.000 1.087 54 I HN 0.295 nan 8.210 nan 0.000 0.424 55 S N -0.306 115.391 115.700 -0.005 0.000 2.387 55 S HA -0.139 4.331 4.470 0.000 0.000 0.226 55 S C 1.947 176.546 174.600 -0.001 0.000 1.026 55 S CA 1.585 59.784 58.200 -0.003 0.000 0.972 55 S CB -0.672 62.527 63.200 -0.002 0.000 0.814 55 S HN 0.318 nan 8.310 nan 0.000 0.477 56 T N 2.112 116.665 114.554 -0.001 0.000 2.857 56 T HA 0.098 4.448 4.350 0.000 0.000 0.266 56 T C 1.703 176.404 174.700 0.002 0.000 1.048 56 T CA 1.360 63.460 62.100 0.001 0.000 1.139 56 T CB -0.360 68.509 68.868 0.002 0.000 0.874 56 T HN 0.448 nan 8.240 nan 0.000 0.455 57 M N 0.856 120.454 119.600 -0.002 0.000 2.132 57 M HA -0.089 4.391 4.480 0.000 0.000 0.263 57 M C 2.115 178.415 176.300 -0.000 0.000 1.065 57 M CA 1.537 56.836 55.300 -0.003 0.000 1.122 57 M CB -0.228 32.365 32.600 -0.012 0.000 1.365 57 M HN 0.076 nan 8.290 nan 0.000 0.411 58 V N 0.794 120.707 119.914 -0.002 0.000 2.427 58 V HA -0.274 3.846 4.120 0.000 0.000 0.248 58 V C 2.394 178.488 176.094 -0.001 0.000 1.051 58 V CA 1.492 63.791 62.300 -0.002 0.000 1.048 58 V CB -0.658 31.163 31.823 -0.004 0.000 0.666 58 V HN 0.556 nan 8.190 nan 0.000 0.456 59 L N 0.319 121.543 121.223 0.001 0.000 1.994 59 L HA -0.113 4.227 4.340 0.000 0.000 0.208 59 L C 2.429 179.302 176.870 0.004 0.000 1.071 59 L CA 2.245 57.087 54.840 0.002 0.000 0.745 59 L CB -0.964 41.098 42.059 0.004 0.000 0.892 59 L HN 0.444 nan 8.230 nan 0.000 0.431 60 G N -1.314 107.490 108.800 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 1.412 176.319 174.900 0.011 0.000 1.146 60 G CA 0.382 45.490 45.100 0.014 0.000 0.769 60 G HN 0.466 nan 8.290 nan 0.000 0.547 61 Q N -0.023 119.782 119.800 0.008 0.000 2.123 61 Q HA 0.085 4.425 4.340 0.000 0.000 0.199 61 Q C 3.029 179.024 176.000 -0.009 0.000 0.966 61 Q CA 0.958 56.763 55.803 0.004 0.000 0.845 61 Q CB -0.192 28.547 28.738 0.003 0.000 0.907 61 Q HN 0.471 nan 8.270 nan 0.000 0.439 62 A N 0.363 123.177 122.820 -0.010 0.000 1.908 62 A HA -0.157 4.163 4.320 0.000 0.000 0.218 62 A C 2.303 179.870 177.584 -0.028 0.000 1.181 62 A CA 1.382 53.408 52.037 -0.018 0.000 0.627 62 A CB -0.755 18.238 19.000 -0.012 0.000 0.818 62 A HN 0.216 nan 8.150 nan 0.000 0.445 63 V N -0.195 119.708 119.914 -0.017 0.000 2.332 63 V HA -0.255 3.865 4.120 0.000 0.000 0.248 63 V C 2.956 179.028 176.094 -0.038 0.000 1.055 63 V CA 1.945 64.233 62.300 -0.020 0.000 1.038 63 V CB -1.114 30.707 31.823 -0.003 0.000 0.651 63 V HN 0.613 nan 8.190 nan 0.000 0.450 64 A N -0.372 122.431 122.820 -0.028 0.000 2.172 64 A HA -0.169 4.151 4.320 0.000 0.000 0.216 64 A C 2.106 179.653 177.584 -0.062 0.000 1.154 64 A CA 1.565 53.582 52.037 -0.033 0.000 0.701 64 A CB -0.378 18.617 19.000 -0.009 0.000 0.789 64 A HN 0.576 nan 8.150 nan 0.000 0.465 65 E N 0.534 120.690 120.200 -0.074 0.000 2.371 65 E HA -0.094 4.256 4.350 0.000 0.000 0.194 65 E C 2.037 178.529 176.600 -0.179 0.000 1.012 65 E CA 1.164 57.508 56.400 -0.094 0.000 0.860 65 E CB -0.268 29.391 29.700 -0.069 0.000 0.811 65 E HN 0.646 nan 8.360 nan 0.000 0.502 66 S N -0.730 114.822 115.700 -0.247 0.000 2.368 66 S HA -0.221 4.249 4.470 0.000 0.000 0.225 66 S C 2.164 176.200 174.600 -0.941 0.000 1.030 66 S CA 1.736 59.632 58.200 -0.507 0.000 0.999 66 S CB -1.257 61.687 63.200 -0.425 0.000 0.844 66 S HN 0.424 nan 8.310 nan 0.000 0.459 67 T N -1.480 112.718 114.554 -0.593 0.000 2.995 67 T HA 0.204 4.554 4.350 0.000 0.000 0.269 67 T C 1.941 176.531 174.700 -0.185 0.000 1.091 67 T CA 0.920 62.787 62.100 -0.389 0.000 1.128 67 T CB -0.974 67.856 68.868 -0.063 0.000 0.891 67 T HN 0.481 nan 8.240 nan 0.000 0.492 68 G N 1.952 110.649 108.800 -0.170 0.000 2.402 68 G HA2 -0.042 3.918 3.960 0.000 0.000 0.216 68 G HA3 -0.042 3.918 3.960 0.000 0.000 0.216 68 G C 1.443 176.298 174.900 -0.074 0.000 1.162 68 G CA 0.600 45.649 45.100 -0.085 0.000 0.777 68 G HN 0.454 nan 8.290 nan 0.000 0.539 69 I N 0.258 120.740 120.570 -0.146 0.000 2.315 69 I HA -0.062 4.108 4.170 0.000 0.000 0.248 69 I C 2.493 178.638 176.117 0.046 0.000 1.117 69 I CA 0.521 61.777 61.300 -0.072 0.000 1.404 69 I CB -1.237 36.702 38.000 -0.102 0.000 1.071 69 I HN 0.136 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 -0.144 4.406 4.550 0.000 0.000 0.286 70 Y C 3.007 178.915 175.900 0.014 0.000 1.145 70 Y CA 0.829 58.936 58.100 0.012 0.000 1.148 70 Y CB -1.449 37.017 38.460 0.010 0.000 0.981 70 Y HN 0.097 nan 8.280 nan 0.000 0.507 71 S N -0.015 115.785 115.700 0.166 0.000 2.368 71 S HA -0.147 4.323 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 1.128 59.388 58.200 0.101 0.000 0.999 71 S CB -0.680 62.560 63.200 0.067 0.000 0.844 71 S HN 0.339 nan 8.310 nan 0.000 0.459 72 L N 1.795 123.057 121.223 0.065 0.000 2.042 72 L HA -0.036 4.304 4.340 0.000 0.000 0.210 72 L C 2.132 179.045 176.870 0.071 0.000 1.076 72 L CA 1.603 56.478 54.840 0.058 0.000 0.749 72 L CB -0.722 41.363 42.059 0.043 0.000 0.893 72 L HN 0.127 nan 8.230 nan 0.000 0.432 73 V N -0.353 119.612 119.914 0.085 0.000 2.358 73 V HA -0.259 3.861 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 1.445 63.793 62.300 0.080 0.000 1.035 73 V CB -0.531 31.350 31.823 0.096 0.000 0.658 73 V HN 0.366 nan 8.190 nan 0.000 0.452 74 I N 0.591 121.201 120.570 0.067 0.000 2.315 74 I HA -0.178 3.992 4.170 0.000 0.000 0.248 74 I C 2.638 178.781 176.117 0.044 0.000 1.117 74 I CA 1.902 63.230 61.300 0.047 0.000 1.404 74 I CB -1.547 36.485 38.000 0.054 0.000 1.071 74 I HN 0.308 nan 8.210 nan 0.000 0.419 75 A N 0.497 123.348 122.820 0.051 0.000 1.930 75 A HA -0.099 4.221 4.320 0.000 0.000 0.217 75 A C 2.346 179.956 177.584 0.042 0.000 1.175 75 A CA 1.037 53.098 52.037 0.041 0.000 0.627 75 A CB -0.649 18.375 19.000 0.040 0.000 0.815 75 A HN 0.399 nan 8.150 nan 0.000 0.443 76 L N -0.788 120.481 121.223 0.078 0.000 2.240 76 L HA -0.024 4.316 4.340 0.000 0.000 0.211 76 L C 2.267 179.215 176.870 0.129 0.000 1.106 76 L CA 0.507 55.435 54.840 0.147 0.000 0.793 76 L CB -0.321 41.842 42.059 0.172 0.000 0.927 76 L HN 0.358 nan 8.230 nan 0.000 0.446 77 I N -0.312 120.296 120.570 0.063 0.000 2.286 77 I HA -0.283 3.887 4.170 0.000 0.000 0.245 77 I C 2.302 178.416 176.117 -0.006 0.000 1.104 77 I CA 1.270 62.585 61.300 0.026 0.000 1.397 77 I CB -0.080 37.913 38.000 -0.013 0.000 1.072 77 I HN 0.188 nan 8.210 nan 0.000 0.417 78 L N 0.040 121.258 121.223 -0.009 0.000 2.141 78 L HA -0.191 4.149 4.340 0.000 0.000 0.209 78 L C 2.331 179.175 176.870 -0.044 0.000 1.094 78 L CA 1.105 55.940 54.840 -0.008 0.000 0.763 78 L CB -0.302 41.777 42.059 0.034 0.000 0.908 78 L HN 0.288 nan 8.230 nan 0.000 0.437 79 L N -2.344 118.816 121.223 -0.106 0.000 2.202 79 L HA -0.101 4.239 4.340 0.000 0.000 0.205 79 L C 1.632 178.276 176.870 -0.377 0.000 1.083 79 L CA 1.210 55.866 54.840 -0.306 0.000 0.790 79 L CB -0.168 41.575 42.059 -0.526 0.000 0.942 79 L HN 0.244 nan 8.230 nan 0.000 0.452 80 Y N -1.380 118.921 120.300 0.002 0.000 2.471 80 Y HA 0.399 4.949 4.550 0.000 0.000 0.249 80 Y C 1.035 176.929 175.900 -0.010 0.000 1.116 80 Y CA -0.027 58.072 58.100 -0.001 0.000 1.240 80 Y CB 0.856 39.316 38.460 -0.001 0.000 1.251 80 Y HN 0.008 nan 8.280 nan 0.000 0.527 81 A N 0.409 123.292 122.820 0.104 0.000 3.106 81 A HA 0.132 4.452 4.320 0.000 0.000 0.227 81 A C -0.645 176.926 177.584 -0.022 0.000 0.920 81 A CA -0.520 51.542 52.037 0.042 0.000 1.088 81 A CB -0.380 18.641 19.000 0.035 0.000 1.233 81 A HN 0.195 nan 8.150 nan 0.000 0.503 82 N N 1.760 120.445 118.700 -0.025 0.000 2.411 82 N HA 0.052 4.792 4.740 0.000 0.000 0.265 82 N C -1.714 173.719 175.510 -0.128 0.000 1.266 82 N CA -0.321 52.687 53.050 -0.071 0.000 0.889 82 N CB 1.223 39.710 38.487 -0.001 0.000 1.069 82 N HN 0.163 nan 8.380 nan 0.000 0.476 83 P HA 0.102 nan 4.420 nan 0.000 0.251 83 P C 0.581 177.710 177.300 -0.284 0.000 1.223 83 P CA 0.561 63.466 63.100 -0.326 0.000 0.796 83 P CB 0.098 31.523 31.700 -0.458 0.000 1.068 84 F N 0.073 120.028 119.950 0.009 0.000 2.317 84 F HA -0.071 4.456 4.527 0.000 0.000 0.293 84 F C 2.369 178.175 175.800 0.010 0.000 1.085 84 F CA 0.412 58.417 58.000 0.008 0.000 1.390 84 F CB -0.846 38.159 39.000 0.008 0.000 1.077 84 F HN -0.277 nan 8.300 nan 0.000 0.517 85 V N -1.361 118.656 119.914 0.172 0.000 2.469 85 V HA -0.129 3.992 4.120 0.000 0.000 0.251 85 V C 2.174 178.313 176.094 0.076 0.000 1.064 85 V CA 2.085 64.450 62.300 0.109 0.000 1.066 85 V CB -1.752 30.115 31.823 0.074 0.000 0.667 85 V HN 0.324 nan 8.190 nan 0.000 0.461 86 G N 0.100 108.934 108.800 0.057 0.000 2.511 86 G HA2 0.006 3.966 3.960 0.000 0.000 0.217 86 G HA3 0.006 3.966 3.960 0.000 0.000 0.217 86 G C 1.472 176.400 174.900 0.046 0.000 1.133 86 G CA 0.692 45.815 45.100 0.038 0.000 0.792 86 G HN 0.546 nan 8.290 nan 0.000 0.539 87 L N 0.192 121.458 121.223 0.071 0.000 2.492 87 L HA 0.273 4.614 4.340 0.000 0.000 0.223 87 L C 0.692 177.601 176.870 0.064 0.000 1.132 87 L CA -0.184 54.700 54.840 0.073 0.000 0.850 87 L CB -0.156 41.971 42.059 0.113 0.000 0.966 87 L HN 0.080 nan 8.230 nan 0.000 0.454 88 L N 1.074 122.337 121.223 0.067 0.000 2.361 88 L HA 0.359 4.699 4.340 0.000 0.000 0.278 88 L C 0.965 177.856 176.870 0.036 0.000 1.113 88 L CA 0.164 55.035 54.840 0.051 0.000 0.849 88 L CB -0.003 42.090 42.059 0.057 0.000 1.155 88 L HN 0.267 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