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_t 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 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.210 0.000 1.302 2 D N 2.920 123.338 120.400 0.031 0.000 2.348 2 D HA 0.354 4.994 4.640 0.000 0.000 0.249 2 D C 0.719 177.072 176.300 0.090 0.000 1.110 2 D CA -0.686 53.352 54.000 0.064 0.000 0.967 2 D CB 0.911 41.760 40.800 0.082 0.000 1.139 2 D HN 0.695 nan 8.370 nan 0.000 0.466 3 M N 0.908 120.549 119.600 0.068 0.000 2.229 3 M HA 0.027 4.507 4.480 0.000 0.000 0.264 3 M C 1.361 177.712 176.300 0.085 0.000 1.063 3 M CA 1.140 56.479 55.300 0.065 0.000 1.114 3 M CB -0.724 31.903 32.600 0.045 0.000 1.387 3 M HN 0.602 nan 8.290 nan 0.000 0.420 4 L N -0.583 120.693 121.223 0.088 0.000 2.056 4 L HA -0.091 4.249 4.340 0.000 0.000 0.207 4 L C 2.137 179.068 176.870 0.102 0.000 1.078 4 L CA 1.859 56.740 54.840 0.070 0.000 0.749 4 L CB -1.140 40.943 42.059 0.040 0.000 0.901 4 L HN 0.435 nan 8.230 nan 0.000 0.433 5 F N -0.391 119.558 119.950 -0.000 0.000 2.146 5 F HA -0.195 4.332 4.527 0.000 0.000 0.298 5 F C 2.307 178.103 175.800 -0.005 0.000 1.096 5 F CA 1.131 59.129 58.000 -0.004 0.000 1.275 5 F CB -0.034 38.963 39.000 -0.005 0.000 1.008 5 F HN 0.193 nan 8.300 nan 0.000 0.480 6 A N 0.234 123.219 122.820 0.275 0.000 1.873 6 A HA -0.205 4.115 4.320 0.000 0.000 0.215 6 A C 2.122 179.776 177.584 0.117 0.000 1.186 6 A CA 1.748 53.876 52.037 0.151 0.000 0.616 6 A CB -0.611 18.434 19.000 0.074 0.000 0.823 6 A HN 0.376 nan 8.150 nan 0.000 0.442 7 K N -0.915 119.543 120.400 0.097 0.000 2.097 7 K HA -0.091 4.229 4.320 0.000 0.000 0.206 7 K C 2.104 178.738 176.600 0.056 0.000 1.049 7 K CA 1.658 57.987 56.287 0.070 0.000 0.933 7 K CB -0.366 32.166 32.500 0.054 0.000 0.717 7 K HN 0.464 nan 8.250 nan 0.000 0.442 8 T N 0.964 115.548 114.554 0.050 0.000 2.708 8 T HA -0.128 4.222 4.350 0.000 0.000 0.266 8 T C 1.976 176.688 174.700 0.020 0.000 1.037 8 T CA 1.665 63.765 62.100 0.001 0.000 1.146 8 T CB -0.180 68.633 68.868 -0.091 0.000 0.865 8 T HN 0.232 nan 8.240 nan 0.000 0.435 9 V N 0.020 119.981 119.914 0.079 0.000 2.719 9 V HA 0.032 4.152 4.120 0.000 0.000 0.252 9 V C 2.281 178.388 176.094 0.022 0.000 1.065 9 V CA 0.999 63.339 62.300 0.067 0.000 1.086 9 V CB -0.752 31.150 31.823 0.132 0.000 0.700 9 V HN 0.295 nan 8.190 nan 0.000 0.467 10 V N 0.281 120.208 119.914 0.021 0.000 2.427 10 V HA -0.139 3.981 4.120 0.000 0.000 0.248 10 V C 2.561 178.674 176.094 0.032 0.000 1.051 10 V CA 2.468 64.760 62.300 -0.013 0.000 1.048 10 V CB -0.293 31.539 31.823 0.015 0.000 0.666 10 V HN 0.542 nan 8.190 nan 0.000 0.456 11 L N -0.432 120.819 121.223 0.047 0.000 2.131 11 L HA -0.037 4.303 4.340 0.000 0.000 0.206 11 L C 2.680 179.563 176.870 0.021 0.000 1.087 11 L CA 1.264 56.132 54.840 0.046 0.000 0.767 11 L CB -0.738 41.338 42.059 0.028 0.000 0.917 11 L HN 0.342 nan 8.230 nan 0.000 0.441 12 A N 0.260 123.085 122.820 0.008 0.000 1.933 12 A HA -0.168 4.152 4.320 0.000 0.000 0.218 12 A C 2.495 180.079 177.584 0.001 0.000 1.175 12 A CA 1.740 53.776 52.037 -0.002 0.000 0.628 12 A CB -0.612 18.383 19.000 -0.008 0.000 0.814 12 A HN 0.390 nan 8.150 nan 0.000 0.444 13 A N -0.926 121.892 122.820 -0.003 0.000 1.969 13 A HA 0.010 4.330 4.320 0.000 0.000 0.218 13 A C 2.378 179.971 177.584 0.014 0.000 1.169 13 A CA 1.810 53.839 52.037 -0.013 0.000 0.635 13 A CB -0.623 18.344 19.000 -0.055 0.000 0.810 13 A HN 0.425 nan 8.150 nan 0.000 0.445 14 S N -0.279 115.448 115.700 0.044 0.000 2.387 14 S HA 0.039 4.509 4.470 0.000 0.000 0.226 14 S C 2.281 176.907 174.600 0.043 0.000 1.026 14 S CA 0.972 59.225 58.200 0.089 0.000 0.972 14 S CB -0.311 62.968 63.200 0.133 0.000 0.814 14 S HN 0.766 nan 8.310 nan 0.000 0.477 15 A N 1.086 123.916 122.820 0.016 0.000 1.898 15 A HA -0.032 4.288 4.320 0.000 0.000 0.216 15 A C 2.302 179.889 177.584 0.005 0.000 1.181 15 A CA 1.402 53.438 52.037 -0.002 0.000 0.620 15 A CB -0.877 18.116 19.000 -0.012 0.000 0.819 15 A HN 0.336 nan 8.150 nan 0.000 0.442 16 V N -0.048 119.871 119.914 0.008 0.000 2.343 16 V HA -0.179 3.941 4.120 0.000 0.000 0.247 16 V C 2.806 178.910 176.094 0.017 0.000 1.051 16 V CA 1.982 64.287 62.300 0.008 0.000 1.036 16 V CB -1.397 30.429 31.823 0.004 0.000 0.654 16 V HN 0.616 nan 8.190 nan 0.000 0.451 17 G N -0.563 108.254 108.800 0.027 0.000 2.418 17 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 17 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 17 G C 1.751 176.676 174.900 0.040 0.000 1.158 17 G CA 1.028 46.152 45.100 0.040 0.000 0.771 17 G HN 0.603 nan 8.290 nan 0.000 0.545 18 A N 0.873 123.714 122.820 0.035 0.000 1.898 18 A HA 0.208 4.528 4.320 0.000 0.000 0.216 18 A C 2.711 180.309 177.584 0.023 0.000 1.181 18 A CA 1.989 54.043 52.037 0.028 0.000 0.620 18 A CB -1.059 17.949 19.000 0.014 0.000 0.819 18 A HN 0.497 nan 8.150 nan 0.000 0.442 19 G N -0.959 107.851 108.800 0.016 0.000 2.440 19 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 19 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 19 G C 1.567 176.477 174.900 0.017 0.000 1.154 19 G CA 1.680 46.788 45.100 0.014 0.000 0.767 19 G HN 0.424 nan 8.290 nan 0.000 0.552 20 T N 1.606 116.171 114.554 0.019 0.000 2.788 20 T HA 0.023 4.373 4.350 0.000 0.000 0.268 20 T C 2.782 177.497 174.700 0.025 0.000 1.044 20 T CA 1.434 63.546 62.100 0.020 0.000 1.139 20 T CB -0.319 68.561 68.868 0.020 0.000 0.867 20 T HN 0.377 nan 8.240 nan 0.000 0.454 21 A N 1.698 124.537 122.820 0.032 0.000 1.972 21 A HA -0.022 4.298 4.320 0.000 0.000 0.219 21 A C 2.149 179.755 177.584 0.036 0.000 1.169 21 A CA 1.130 53.191 52.037 0.039 0.000 0.635 21 A CB -0.497 18.531 19.000 0.047 0.000 0.810 21 A HN 0.314 nan 8.150 nan 0.000 0.446 22 M N -0.220 119.398 119.600 0.030 0.000 2.549 22 M HA 0.055 4.535 4.480 0.000 0.000 0.260 22 M C 1.706 178.018 176.300 0.020 0.000 1.076 22 M CA 0.592 55.907 55.300 0.025 0.000 1.090 22 M CB -1.216 31.398 32.600 0.022 0.000 1.418 22 M HN 0.431 nan 8.290 nan 0.000 0.486 23 I N 0.255 120.837 120.570 0.020 0.000 2.530 23 I HA -0.241 3.929 4.170 0.000 0.000 0.257 23 I C 2.386 178.512 176.117 0.015 0.000 1.179 23 I CA 0.851 62.160 61.300 0.016 0.000 1.440 23 I CB -0.590 37.420 38.000 0.016 0.000 1.087 23 I HN 0.216 nan 8.210 nan 0.000 0.440 24 A N 1.073 123.905 122.820 0.020 0.000 2.070 24 A HA -0.118 4.202 4.320 0.000 0.000 0.220 24 A C 2.410 179.999 177.584 0.007 0.000 1.159 24 A CA 1.579 53.627 52.037 0.018 0.000 0.656 24 A CB -1.196 17.822 19.000 0.030 0.000 0.800 24 A HN 0.472 nan 8.150 nan 0.000 0.453 25 G N 0.103 108.907 108.800 0.007 0.000 2.501 25 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 25 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 25 G C 1.381 176.281 174.900 0.001 0.000 1.114 25 G CA 0.985 46.086 45.100 0.001 0.000 0.757 25 G HN 0.538 nan 8.290 nan 0.000 0.559 26 I N 1.172 121.744 120.570 0.004 0.000 2.208 26 I HA -0.153 4.017 4.170 0.000 0.000 0.245 26 I C 3.057 179.175 176.117 0.002 0.000 1.097 26 I CA 1.071 62.373 61.300 0.004 0.000 1.363 26 I CB -0.497 37.506 38.000 0.005 0.000 1.051 26 I HN 0.251 nan 8.210 nan 0.000 0.413 27 G N 1.694 110.493 108.800 -0.001 0.000 2.511 27 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 27 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 27 G C -0.576 174.320 174.900 -0.006 0.000 1.218 27 G CA 0.808 45.906 45.100 -0.005 0.000 0.788 27 G HN 0.295 nan 8.290 nan 0.000 0.560 28 P HA -0.034 nan 4.420 nan 0.000 0.218 28 P C 2.065 179.366 177.300 0.001 0.000 1.148 28 P CA 1.642 64.734 63.100 -0.012 0.000 0.822 28 P CB -0.426 31.258 31.700 -0.028 0.000 0.784 29 G N -0.254 108.548 108.800 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 0.817 45.923 45.100 0.010 0.000 0.775 29 G HN 0.151 nan 8.290 nan 0.000 0.543 30 V N 1.490 121.416 119.914 0.020 0.000 2.270 30 V HA -0.044 4.076 4.120 0.000 0.000 0.245 30 V C 3.161 179.288 176.094 0.055 0.000 1.043 30 V CA 2.123 64.442 62.300 0.031 0.000 1.014 30 V CB -1.180 30.652 31.823 0.015 0.000 0.645 30 V HN 0.434 nan 8.190 nan 0.000 0.447 31 G N -1.119 107.704 108.800 0.038 0.000 2.421 31 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 31 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 31 G C 1.510 176.471 174.900 0.102 0.000 1.171 31 G CA 0.796 45.929 45.100 0.056 0.000 0.775 31 G HN 0.561 nan 8.290 nan 0.000 0.543 32 Q N -0.015 119.822 119.800 0.061 0.000 2.230 32 Q HA 0.040 4.380 4.340 0.000 0.000 0.202 32 Q C 2.787 178.819 176.000 0.054 0.000 0.963 32 Q CA 0.794 56.627 55.803 0.051 0.000 0.866 32 Q CB -0.202 28.549 28.738 0.022 0.000 0.931 32 Q HN 0.458 nan 8.270 nan 0.000 0.452 33 G N 0.092 108.929 108.800 0.062 0.000 2.408 33 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 33 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 33 G C 1.167 176.104 174.900 0.061 0.000 1.150 33 G CA 0.587 45.716 45.100 0.049 0.000 0.776 33 G HN 0.382 nan 8.290 nan 0.000 0.542 34 Y N 1.982 122.279 120.300 -0.005 0.000 2.145 34 Y HA 0.008 4.558 4.550 -0.000 0.000 0.286 34 Y C 2.888 178.786 175.900 -0.004 0.000 1.145 34 Y CA 1.547 59.644 58.100 -0.004 0.000 1.148 34 Y CB -0.322 38.136 38.460 -0.004 0.000 0.981 34 Y HN 0.236 nan 8.280 nan 0.000 0.507 35 A N 0.549 123.410 122.820 0.069 0.000 1.933 35 A HA -0.115 4.205 4.320 0.000 0.000 0.218 35 A C 2.396 179.924 177.584 -0.094 0.000 1.175 35 A CA 1.784 53.811 52.037 -0.017 0.000 0.628 35 A CB -1.467 17.570 19.000 0.062 0.000 0.814 35 A HN 0.630 nan 8.150 nan 0.000 0.444 36 A N -0.459 122.323 122.820 -0.062 0.000 1.933 36 A HA 0.128 4.448 4.320 0.000 0.000 0.218 36 A C 2.389 179.913 177.584 -0.100 0.000 1.175 36 A CA 1.873 53.874 52.037 -0.061 0.000 0.628 36 A CB -1.311 17.669 19.000 -0.032 0.000 0.814 36 A HN 0.706 nan 8.150 nan 0.000 0.444 37 G N -0.267 108.443 108.800 -0.150 0.000 2.418 37 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 37 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 37 G C 1.584 176.362 174.900 -0.203 0.000 1.158 37 G CA 0.990 45.989 45.100 -0.168 0.000 0.771 37 G HN 0.407 nan 8.290 nan 0.000 0.545 38 K N 1.012 121.231 120.400 -0.301 0.000 2.097 38 K HA 0.120 4.440 4.320 0.000 0.000 0.205 38 K C 2.809 179.331 176.600 -0.130 0.000 1.050 38 K CA 1.058 57.199 56.287 -0.243 0.000 0.938 38 K CB -0.702 31.619 32.500 -0.297 0.000 0.718 38 K HN 0.266 nan 8.250 nan 0.000 0.442 39 A N 1.168 123.923 122.820 -0.107 0.000 1.933 39 A HA -0.102 4.218 4.320 0.000 0.000 0.218 39 A C 2.509 180.059 177.584 -0.056 0.000 1.175 39 A CA 1.392 53.390 52.037 -0.064 0.000 0.628 39 A CB -0.608 18.362 19.000 -0.049 0.000 0.814 39 A HN 0.047 nan 8.150 nan 0.000 0.444 40 V N 0.020 119.896 119.914 -0.063 0.000 2.295 40 V HA -0.266 3.854 4.120 0.000 0.000 0.246 40 V C 2.525 178.592 176.094 -0.046 0.000 1.049 40 V CA 2.300 64.571 62.300 -0.049 0.000 1.024 40 V CB -0.647 31.147 31.823 -0.050 0.000 0.648 40 V HN 0.792 nan 8.190 nan 0.000 0.447 41 E N -0.275 119.889 120.200 -0.059 0.000 2.153 41 E HA -0.188 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 1.471 57.842 56.400 -0.050 0.000 0.811 41 E CB -0.011 29.651 29.700 -0.063 0.000 0.746 41 E HN 0.572 nan 8.360 nan 0.000 0.466 42 S N -0.209 115.466 115.700 -0.041 0.000 2.406 42 S HA -0.088 4.382 4.470 0.000 0.000 0.224 42 S C 2.029 176.615 174.600 -0.023 0.000 1.030 42 S CA 0.877 59.058 58.200 -0.031 0.000 0.958 42 S CB 0.264 63.445 63.200 -0.032 0.000 0.811 42 S HN 0.423 nan 8.310 nan 0.000 0.489 43 V N 0.308 120.208 119.914 -0.024 0.000 2.809 43 V HA 0.135 4.255 4.120 0.000 0.000 0.256 43 V C 2.160 178.244 176.094 -0.017 0.000 1.080 43 V CA 1.244 63.533 62.300 -0.019 0.000 1.102 43 V CB -1.265 30.547 31.823 -0.019 0.000 0.705 43 V HN 0.366 nan 8.190 nan 0.000 0.475 44 A N 0.850 123.658 122.820 -0.019 0.000 1.930 44 A HA -0.071 4.249 4.320 0.000 0.000 0.217 44 A C 2.448 180.024 177.584 -0.013 0.000 1.175 44 A CA 1.726 53.754 52.037 -0.016 0.000 0.627 44 A CB -0.459 18.530 19.000 -0.018 0.000 0.815 44 A HN 0.554 nan 8.150 nan 0.000 0.443 45 R N -1.182 119.309 120.500 -0.014 0.000 2.093 45 R HA 0.059 4.399 4.340 0.000 0.000 0.224 45 R C 0.282 176.576 176.300 -0.010 0.000 1.101 45 R CA 0.955 57.048 56.100 -0.011 0.000 0.979 45 R CB 0.093 30.385 30.300 -0.012 0.000 0.877 45 R HN 0.396 nan 8.270 nan 0.000 0.441 46 Q N -0.391 119.403 119.800 -0.011 0.000 2.928 46 Q HA 0.183 4.523 4.340 0.000 0.000 0.353 46 Q C -2.244 173.751 176.000 -0.009 0.000 0.870 46 Q CA -1.432 54.365 55.803 -0.009 0.000 0.963 46 Q CB 1.758 30.491 28.738 -0.009 0.000 1.419 46 Q HN 0.079 nan 8.270 nan 0.000 0.396 47 P HA -0.198 nan 4.420 nan 0.000 0.217 47 P C 0.879 178.175 177.300 -0.007 0.000 1.151 47 P CA 1.422 64.517 63.100 -0.008 0.000 0.849 47 P CB 0.426 32.122 31.700 -0.007 0.000 0.787 48 E N -0.826 119.371 120.200 -0.006 0.000 2.274 48 E HA 0.000 4.350 4.350 0.000 0.000 0.194 48 E C 1.595 178.192 176.600 -0.005 0.000 0.996 48 E CA 0.581 56.978 56.400 -0.005 0.000 0.840 48 E CB -0.314 29.384 29.700 -0.004 0.000 0.772 48 E HN 0.157 nan 8.360 nan 0.000 0.491 49 A N 1.330 124.147 122.820 -0.006 0.000 2.291 49 A HA -0.042 4.278 4.320 0.000 0.000 0.220 49 A C 1.726 179.306 177.584 -0.007 0.000 1.262 49 A CA 0.193 52.227 52.037 -0.006 0.000 0.867 49 A CB -0.347 18.649 19.000 -0.006 0.000 0.888 49 A HN 0.035 nan 8.150 nan 0.000 0.487 50 K N 0.070 120.465 120.400 -0.008 0.000 2.097 50 K HA -0.128 4.192 4.320 0.000 0.000 0.206 50 K C 1.970 178.566 176.600 -0.008 0.000 1.049 50 K CA 1.521 57.803 56.287 -0.009 0.000 0.933 50 K CB -0.434 32.061 32.500 -0.008 0.000 0.717 50 K HN 0.405 nan 8.250 nan 0.000 0.442 51 G N 1.048 109.845 108.800 -0.006 0.000 2.459 51 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 51 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 51 G C 1.067 175.965 174.900 -0.005 0.000 1.183 51 G CA 1.162 46.259 45.100 -0.005 0.000 0.776 51 G HN 0.329 nan 8.290 nan 0.000 0.552 52 D N 0.371 120.768 120.400 -0.004 0.000 2.144 52 D HA -0.034 4.606 4.640 0.000 0.000 0.200 52 D C 2.543 178.840 176.300 -0.005 0.000 0.978 52 D CA 0.331 54.329 54.000 -0.003 0.000 0.833 52 D CB -0.116 40.683 40.800 -0.003 0.000 0.961 52 D HN 0.368 nan 8.370 nan 0.000 0.470 53 I N 0.440 121.005 120.570 -0.007 0.000 2.179 53 I HA -0.220 3.950 4.170 0.000 0.000 0.242 53 I C 2.320 178.431 176.117 -0.011 0.000 1.088 53 I CA 0.844 62.137 61.300 -0.011 0.000 1.357 53 I CB -0.036 37.955 38.000 -0.014 0.000 1.051 53 I HN -0.041 nan 8.210 nan 0.000 0.409 54 I N 0.140 120.705 120.570 -0.010 0.000 2.406 54 I HA -0.225 3.945 4.170 0.000 0.000 0.249 54 I C 2.723 178.836 176.117 -0.006 0.000 1.122 54 I CA 1.365 62.659 61.300 -0.009 0.000 1.431 54 I CB -0.247 37.748 38.000 -0.009 0.000 1.087 54 I HN 0.301 nan 8.210 nan 0.000 0.424 55 S N -0.289 115.408 115.700 -0.005 0.000 2.387 55 S HA -0.139 4.331 4.470 0.000 0.000 0.226 55 S C 1.946 176.545 174.600 -0.001 0.000 1.026 55 S CA 1.586 59.784 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 0.322 nan 8.310 nan 0.000 0.477 56 T N 2.160 116.714 114.554 -0.001 0.000 2.857 56 T HA 0.094 4.444 4.350 0.000 0.000 0.266 56 T C 1.706 176.407 174.700 0.002 0.000 1.048 56 T CA 1.362 63.463 62.100 0.002 0.000 1.139 56 T CB -0.363 68.506 68.868 0.002 0.000 0.874 56 T HN 0.458 nan 8.240 nan 0.000 0.455 57 M N 0.909 120.508 119.600 -0.002 0.000 2.086 57 M HA -0.092 4.388 4.480 0.000 0.000 0.261 57 M C 2.117 178.417 176.300 0.000 0.000 1.067 57 M CA 1.564 56.862 55.300 -0.002 0.000 1.116 57 M CB -0.246 32.347 32.600 -0.011 0.000 1.348 57 M HN 0.075 nan 8.290 nan 0.000 0.407 58 V N 0.841 120.754 119.914 -0.002 0.000 2.358 58 V HA -0.277 3.843 4.120 0.000 0.000 0.246 58 V C 2.411 178.505 176.094 -0.001 0.000 1.047 58 V CA 1.553 63.852 62.300 -0.002 0.000 1.035 58 V CB -0.693 31.128 31.823 -0.003 0.000 0.658 58 V HN 0.564 nan 8.190 nan 0.000 0.452 59 L N 0.315 121.539 121.223 0.001 0.000 1.994 59 L HA -0.108 4.232 4.340 0.000 0.000 0.208 59 L C 2.417 179.289 176.870 0.004 0.000 1.071 59 L CA 2.222 57.064 54.840 0.002 0.000 0.745 59 L CB -0.944 41.118 42.059 0.004 0.000 0.892 59 L HN 0.446 nan 8.230 nan 0.000 0.431 60 G N -1.296 107.509 108.800 0.008 0.000 2.408 60 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 60 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 60 G C 1.405 176.312 174.900 0.011 0.000 1.150 60 G CA 0.358 45.466 45.100 0.013 0.000 0.776 60 G HN 0.464 nan 8.290 nan 0.000 0.542 61 Q N 0.023 119.828 119.800 0.008 0.000 2.119 61 Q HA 0.078 4.418 4.340 0.000 0.000 0.201 61 Q C 3.015 179.010 176.000 -0.009 0.000 0.972 61 Q CA 0.975 56.780 55.803 0.004 0.000 0.847 61 Q CB -0.196 28.544 28.738 0.003 0.000 0.903 61 Q HN 0.472 nan 8.270 nan 0.000 0.433 62 A N 0.349 123.163 122.820 -0.010 0.000 1.902 62 A HA -0.152 4.168 4.320 0.000 0.000 0.217 62 A C 2.303 179.870 177.584 -0.028 0.000 1.181 62 A CA 1.346 53.372 52.037 -0.018 0.000 0.623 62 A CB -0.722 18.271 19.000 -0.011 0.000 0.818 62 A HN 0.214 nan 8.150 nan 0.000 0.443 63 V N -0.240 119.663 119.914 -0.018 0.000 2.343 63 V HA -0.240 3.880 4.120 0.000 0.000 0.247 63 V C 2.952 179.023 176.094 -0.039 0.000 1.051 63 V CA 1.922 64.210 62.300 -0.021 0.000 1.036 63 V CB -1.063 30.757 31.823 -0.004 0.000 0.654 63 V HN 0.609 nan 8.190 nan 0.000 0.451 64 A N -0.394 122.409 122.820 -0.029 0.000 2.168 64 A HA -0.162 4.158 4.320 0.000 0.000 0.215 64 A C 2.098 179.644 177.584 -0.062 0.000 1.152 64 A CA 1.528 53.545 52.037 -0.034 0.000 0.716 64 A CB -0.372 18.622 19.000 -0.010 0.000 0.794 64 A HN 0.573 nan 8.150 nan 0.000 0.465 65 E N 0.583 120.739 120.200 -0.073 0.000 2.285 65 E HA -0.100 4.250 4.350 0.000 0.000 0.194 65 E C 2.047 178.540 176.600 -0.178 0.000 0.997 65 E CA 1.182 57.526 56.400 -0.093 0.000 0.845 65 E CB -0.277 29.382 29.700 -0.068 0.000 0.782 65 E HN 0.649 nan 8.360 nan 0.000 0.491 66 S N -0.661 114.892 115.700 -0.245 0.000 2.370 66 S HA -0.238 4.232 4.470 0.000 0.000 0.226 66 S C 2.183 176.226 174.600 -0.928 0.000 1.033 66 S CA 1.850 59.745 58.200 -0.508 0.000 1.011 66 S CB -1.336 61.600 63.200 -0.439 0.000 0.852 66 S HN 0.436 nan 8.310 nan 0.000 0.457 67 T N -1.398 112.800 114.554 -0.594 0.000 2.995 67 T HA 0.188 4.538 4.350 0.000 0.000 0.269 67 T C 1.960 176.552 174.700 -0.180 0.000 1.091 67 T CA 0.984 62.853 62.100 -0.386 0.000 1.128 67 T CB -1.070 67.758 68.868 -0.066 0.000 0.891 67 T HN 0.493 nan 8.240 nan 0.000 0.492 68 G N 2.017 110.718 108.800 -0.165 0.000 2.402 68 G HA2 -0.059 3.901 3.960 0.000 0.000 0.216 68 G HA3 -0.059 3.901 3.960 0.000 0.000 0.216 68 G C 1.453 176.310 174.900 -0.071 0.000 1.162 68 G CA 0.659 45.709 45.100 -0.082 0.000 0.777 68 G HN 0.455 nan 8.290 nan 0.000 0.539 69 I N 0.256 120.742 120.570 -0.141 0.000 2.315 69 I HA -0.076 4.094 4.170 0.000 0.000 0.248 69 I C 2.502 178.651 176.117 0.052 0.000 1.117 69 I CA 0.554 61.813 61.300 -0.067 0.000 1.404 69 I CB -1.230 36.711 38.000 -0.098 0.000 1.071 69 I HN 0.138 nan 8.210 nan 0.000 0.419 70 Y N 1.188 121.495 120.300 0.012 0.000 2.145 70 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 70 Y C 3.016 178.925 175.900 0.014 0.000 1.145 70 Y CA 0.809 58.916 58.100 0.011 0.000 1.148 70 Y CB -1.432 37.034 38.460 0.010 0.000 0.981 70 Y HN 0.089 nan 8.280 nan 0.000 0.507 71 S N 0.007 115.809 115.700 0.170 0.000 2.368 71 S HA -0.152 4.318 4.470 0.000 0.000 0.225 71 S C 2.107 176.754 174.600 0.077 0.000 1.030 71 S CA 1.159 59.420 58.200 0.102 0.000 0.999 71 S CB -0.677 62.564 63.200 0.068 0.000 0.844 71 S HN 0.341 nan 8.310 nan 0.000 0.459 72 L N 1.695 122.958 121.223 0.066 0.000 2.083 72 L HA -0.027 4.313 4.340 0.000 0.000 0.209 72 L C 2.109 179.022 176.870 0.071 0.000 1.083 72 L CA 1.587 56.462 54.840 0.058 0.000 0.752 72 L CB -0.689 41.396 42.059 0.043 0.000 0.899 72 L HN 0.129 nan 8.230 nan 0.000 0.433 73 V N -0.389 119.576 119.914 0.085 0.000 2.427 73 V HA -0.248 3.872 4.120 0.000 0.000 0.248 73 V C 2.495 178.627 176.094 0.064 0.000 1.051 73 V CA 1.402 63.750 62.300 0.079 0.000 1.048 73 V CB -0.500 31.379 31.823 0.094 0.000 0.666 73 V HN 0.361 nan 8.190 nan 0.000 0.456 74 I N 0.572 121.181 120.570 0.065 0.000 2.315 74 I HA -0.164 4.006 4.170 0.000 0.000 0.248 74 I C 2.652 178.794 176.117 0.042 0.000 1.117 74 I CA 1.855 63.182 61.300 0.045 0.000 1.404 74 I CB -1.519 36.512 38.000 0.051 0.000 1.071 74 I HN 0.305 nan 8.210 nan 0.000 0.419 75 A N 0.648 123.498 122.820 0.050 0.000 1.930 75 A HA -0.115 4.205 4.320 0.000 0.000 0.217 75 A C 2.345 179.954 177.584 0.042 0.000 1.175 75 A CA 1.102 53.163 52.037 0.040 0.000 0.627 75 A CB -0.697 18.328 19.000 0.040 0.000 0.815 75 A HN 0.399 nan 8.150 nan 0.000 0.443 76 L N -0.801 120.469 121.223 0.079 0.000 2.291 76 L HA -0.044 4.296 4.340 0.000 0.000 0.214 76 L C 2.287 179.235 176.870 0.129 0.000 1.120 76 L CA 0.559 55.488 54.840 0.149 0.000 0.799 76 L CB -0.335 41.827 42.059 0.171 0.000 0.925 76 L HN 0.367 nan 8.230 nan 0.000 0.446 77 I N -0.361 120.247 120.570 0.062 0.000 2.286 77 I HA -0.275 3.895 4.170 0.000 0.000 0.245 77 I C 2.309 178.422 176.117 -0.007 0.000 1.104 77 I CA 1.196 62.511 61.300 0.024 0.000 1.397 77 I CB -0.065 37.927 38.000 -0.014 0.000 1.072 77 I HN 0.181 nan 8.210 nan 0.000 0.417 78 L N 0.083 121.300 121.223 -0.011 0.000 2.131 78 L HA -0.204 4.136 4.340 0.000 0.000 0.210 78 L C 2.324 179.168 176.870 -0.044 0.000 1.092 78 L CA 1.154 55.988 54.840 -0.010 0.000 0.759 78 L CB -0.316 41.761 42.059 0.031 0.000 0.903 78 L HN 0.294 nan 8.230 nan 0.000 0.435 79 L N -2.427 118.734 121.223 -0.104 0.000 2.202 79 L HA -0.094 4.246 4.340 0.000 0.000 0.205 79 L C 1.589 178.233 176.870 -0.378 0.000 1.083 79 L CA 1.170 55.828 54.840 -0.304 0.000 0.790 79 L CB -0.126 41.622 42.059 -0.519 0.000 0.942 79 L HN 0.252 nan 8.230 nan 0.000 0.452 80 Y N -1.457 118.844 120.300 0.001 0.000 2.448 80 Y HA 0.393 4.943 4.550 -0.000 0.000 0.257 80 Y C 1.028 176.922 175.900 -0.010 0.000 1.089 80 Y CA -0.033 58.066 58.100 -0.002 0.000 1.245 80 Y CB 0.886 39.345 38.460 -0.001 0.000 1.282 80 Y HN -0.008 nan 8.280 nan 0.000 0.529 81 A N 0.458 123.340 122.820 0.104 0.000 3.045 81 A HA 0.145 4.465 4.320 0.000 0.000 0.244 81 A C -0.657 176.914 177.584 -0.021 0.000 0.917 81 A CA -0.508 51.554 52.037 0.042 0.000 1.075 81 A CB -0.363 18.657 19.000 0.035 0.000 1.202 81 A HN 0.192 nan 8.150 nan 0.000 0.486 82 N N 1.756 120.441 118.700 -0.025 0.000 2.411 82 N HA 0.064 4.804 4.740 0.000 0.000 0.265 82 N C -1.723 173.711 175.510 -0.126 0.000 1.266 82 N CA -0.397 52.610 53.050 -0.072 0.000 0.889 82 N CB 1.248 39.733 38.487 -0.002 0.000 1.069 82 N HN 0.161 nan 8.380 nan 0.000 0.476 83 P HA 0.102 nan 4.420 nan 0.000 0.251 83 P C 0.602 177.739 177.300 -0.272 0.000 1.223 83 P CA 0.567 63.477 63.100 -0.317 0.000 0.796 83 P CB 0.092 31.523 31.700 -0.448 0.000 1.068 84 F N 0.089 120.044 119.950 0.009 0.000 2.317 84 F HA -0.073 4.454 4.527 -0.000 0.000 0.293 84 F C 2.376 178.182 175.800 0.010 0.000 1.085 84 F CA 0.422 58.427 58.000 0.008 0.000 1.390 84 F CB -0.852 38.152 39.000 0.008 0.000 1.077 84 F HN -0.277 nan 8.300 nan 0.000 0.517 85 V N -1.354 118.664 119.914 0.173 0.000 2.469 85 V HA -0.129 3.991 4.120 0.000 0.000 0.251 85 V C 2.173 178.312 176.094 0.076 0.000 1.064 85 V CA 2.088 64.453 62.300 0.109 0.000 1.066 85 V CB -1.754 30.114 31.823 0.074 0.000 0.667 85 V HN 0.324 nan 8.190 nan 0.000 0.461 86 G N 0.060 108.894 108.800 0.058 0.000 2.511 86 G HA2 0.011 3.971 3.960 0.000 0.000 0.217 86 G HA3 0.011 3.971 3.960 0.000 0.000 0.217 86 G C 1.471 176.399 174.900 0.047 0.000 1.133 86 G CA 0.668 45.791 45.100 0.039 0.000 0.792 86 G HN 0.545 nan 8.290 nan 0.000 0.539 87 L N 0.182 121.448 121.223 0.072 0.000 2.492 87 L HA 0.269 4.609 4.340 0.000 0.000 0.223 87 L C 0.714 177.622 176.870 0.063 0.000 1.132 87 L CA -0.171 54.713 54.840 0.073 0.000 0.850 87 L CB -0.170 41.956 42.059 0.113 0.000 0.966 87 L HN 0.084 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 0.410 4.750 4.340 0.000 0.000 0.276 88 L C 0.855 177.747 176.870 0.036 0.000 1.121 88 L CA 0.173 55.042 54.840 0.050 0.000 0.845 88 L CB 0.203 42.295 42.059 0.056 0.000 1.143 88 L HN 0.253 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.815 108.800 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