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_d 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 -0.032 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.211 0.000 1.302 2 D N 2.886 123.305 120.400 0.032 0.000 2.348 2 D HA 0.352 4.992 4.640 -0.000 0.000 0.249 2 D C 0.715 177.069 176.300 0.090 0.000 1.110 2 D CA -0.685 53.353 54.000 0.064 0.000 0.967 2 D CB 0.909 41.758 40.800 0.083 0.000 1.139 2 D HN 0.697 nan 8.370 nan 0.000 0.466 3 M N 0.901 120.542 119.600 0.069 0.000 2.229 3 M HA 0.034 4.514 4.480 -0.000 0.000 0.264 3 M C 1.339 177.690 176.300 0.085 0.000 1.063 3 M CA 1.122 56.462 55.300 0.066 0.000 1.114 3 M CB -0.692 31.935 32.600 0.045 0.000 1.387 3 M HN 0.604 nan 8.290 nan 0.000 0.420 4 L N -0.633 120.643 121.223 0.088 0.000 2.093 4 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 4 L C 2.121 179.053 176.870 0.102 0.000 1.085 4 L CA 1.827 56.709 54.840 0.070 0.000 0.755 4 L CB -1.095 40.987 42.059 0.040 0.000 0.904 4 L HN 0.426 nan 8.230 nan 0.000 0.435 5 F N -0.309 119.641 119.950 -0.000 0.000 2.134 5 F HA -0.211 4.315 4.527 -0.000 0.000 0.299 5 F C 2.330 178.127 175.800 -0.005 0.000 1.097 5 F CA 1.209 59.207 58.000 -0.003 0.000 1.264 5 F CB -0.067 38.931 39.000 -0.005 0.000 1.001 5 F HN 0.195 nan 8.300 nan 0.000 0.479 6 A N 0.225 123.212 122.820 0.278 0.000 1.877 6 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 6 A C 2.132 179.787 177.584 0.118 0.000 1.186 6 A CA 1.856 53.985 52.037 0.152 0.000 0.620 6 A CB -0.657 18.389 19.000 0.076 0.000 0.822 6 A HN 0.385 nan 8.150 nan 0.000 0.443 7 K N -0.995 119.464 120.400 0.097 0.000 2.097 7 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 7 K C 2.134 178.767 176.600 0.056 0.000 1.049 7 K CA 1.671 58.000 56.287 0.070 0.000 0.933 7 K CB -0.380 32.152 32.500 0.054 0.000 0.717 7 K HN 0.476 nan 8.250 nan 0.000 0.442 8 T N 0.944 115.527 114.554 0.049 0.000 2.684 8 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 8 T C 1.960 176.673 174.700 0.020 0.000 1.036 8 T CA 1.708 63.808 62.100 0.001 0.000 1.148 8 T CB -0.187 68.626 68.868 -0.092 0.000 0.863 8 T HN 0.236 nan 8.240 nan 0.000 0.436 9 V N -0.057 119.903 119.914 0.077 0.000 2.719 9 V HA 0.046 4.166 4.120 -0.000 0.000 0.252 9 V C 2.279 178.386 176.094 0.022 0.000 1.065 9 V CA 0.948 63.287 62.300 0.066 0.000 1.086 9 V CB -0.726 31.176 31.823 0.131 0.000 0.700 9 V HN 0.295 nan 8.190 nan 0.000 0.467 10 V N 0.317 120.244 119.914 0.022 0.000 2.427 10 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 10 V C 2.565 178.679 176.094 0.034 0.000 1.051 10 V CA 2.473 64.766 62.300 -0.011 0.000 1.048 10 V CB -0.299 31.535 31.823 0.018 0.000 0.666 10 V HN 0.539 nan 8.190 nan 0.000 0.456 11 L N -0.416 120.836 121.223 0.048 0.000 2.109 11 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 11 L C 2.698 179.580 176.870 0.021 0.000 1.086 11 L CA 1.292 56.160 54.840 0.046 0.000 0.760 11 L CB -0.764 41.312 42.059 0.028 0.000 0.910 11 L HN 0.342 nan 8.230 nan 0.000 0.437 12 A N 0.302 123.126 122.820 0.008 0.000 1.908 12 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 12 A C 2.501 180.085 177.584 0.001 0.000 1.181 12 A CA 1.804 53.839 52.037 -0.002 0.000 0.627 12 A CB -0.663 18.332 19.000 -0.008 0.000 0.818 12 A HN 0.394 nan 8.150 nan 0.000 0.445 13 A N -0.922 121.897 122.820 -0.003 0.000 2.015 13 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 13 A C 2.382 179.974 177.584 0.014 0.000 1.163 13 A CA 1.859 53.889 52.037 -0.013 0.000 0.646 13 A CB -0.636 18.331 19.000 -0.054 0.000 0.806 13 A HN 0.432 nan 8.150 nan 0.000 0.448 14 S N -0.326 115.400 115.700 0.044 0.000 2.387 14 S HA 0.048 4.518 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 0.954 59.207 58.200 0.088 0.000 0.972 14 S CB -0.310 62.969 63.200 0.131 0.000 0.814 14 S HN 0.768 nan 8.310 nan 0.000 0.477 15 A N 1.074 123.904 122.820 0.016 0.000 1.898 15 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 15 A C 2.301 179.887 177.584 0.004 0.000 1.181 15 A CA 1.384 53.420 52.037 -0.002 0.000 0.620 15 A CB -0.855 18.138 19.000 -0.012 0.000 0.819 15 A HN 0.337 nan 8.150 nan 0.000 0.442 16 V N -0.085 119.833 119.914 0.007 0.000 2.343 16 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 16 V C 2.812 178.915 176.094 0.016 0.000 1.051 16 V CA 1.969 64.274 62.300 0.008 0.000 1.036 16 V CB -1.382 30.444 31.823 0.004 0.000 0.654 16 V HN 0.612 nan 8.190 nan 0.000 0.451 17 G N -0.544 108.272 108.800 0.027 0.000 2.422 17 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 17 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 17 G C 1.751 176.675 174.900 0.039 0.000 1.146 17 G CA 1.032 46.156 45.100 0.039 0.000 0.769 17 G HN 0.602 nan 8.290 nan 0.000 0.547 18 A N 0.866 123.707 122.820 0.034 0.000 1.898 18 A HA 0.201 4.521 4.320 -0.000 0.000 0.216 18 A C 2.708 180.305 177.584 0.022 0.000 1.181 18 A CA 2.000 54.053 52.037 0.027 0.000 0.620 18 A CB -1.033 17.975 19.000 0.012 0.000 0.819 18 A HN 0.495 nan 8.150 nan 0.000 0.442 19 G N -1.110 107.699 108.800 0.015 0.000 2.418 19 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 19 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 19 G C 1.551 176.461 174.900 0.017 0.000 1.158 19 G CA 1.638 46.746 45.100 0.013 0.000 0.771 19 G HN 0.426 nan 8.290 nan 0.000 0.545 20 T N 1.551 116.116 114.554 0.019 0.000 2.821 20 T HA 0.056 4.406 4.350 -0.000 0.000 0.267 20 T C 2.789 177.504 174.700 0.025 0.000 1.046 20 T CA 1.339 63.451 62.100 0.020 0.000 1.139 20 T CB -0.283 68.597 68.868 0.020 0.000 0.871 20 T HN 0.365 nan 8.240 nan 0.000 0.454 21 A N 1.737 124.576 122.820 0.031 0.000 1.972 21 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 21 A C 2.155 179.761 177.584 0.036 0.000 1.169 21 A CA 1.134 53.194 52.037 0.039 0.000 0.635 21 A CB -0.493 18.535 19.000 0.046 0.000 0.810 21 A HN 0.313 nan 8.150 nan 0.000 0.446 22 M N -0.226 119.391 119.600 0.029 0.000 2.549 22 M HA 0.056 4.536 4.480 -0.000 0.000 0.260 22 M C 1.725 178.037 176.300 0.020 0.000 1.076 22 M CA 0.612 55.927 55.300 0.025 0.000 1.090 22 M CB -1.209 31.404 32.600 0.022 0.000 1.418 22 M HN 0.429 nan 8.290 nan 0.000 0.486 23 I N 0.303 120.884 120.570 0.019 0.000 2.530 23 I HA -0.246 3.924 4.170 -0.000 0.000 0.257 23 I C 2.387 178.513 176.117 0.015 0.000 1.179 23 I CA 0.864 62.173 61.300 0.016 0.000 1.440 23 I CB -0.607 37.402 38.000 0.015 0.000 1.087 23 I HN 0.214 nan 8.210 nan 0.000 0.440 24 A N 1.070 123.902 122.820 0.019 0.000 2.070 24 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 24 A C 2.412 180.000 177.584 0.006 0.000 1.159 24 A CA 1.562 53.609 52.037 0.017 0.000 0.656 24 A CB -1.181 17.836 19.000 0.028 0.000 0.800 24 A HN 0.470 nan 8.150 nan 0.000 0.453 25 G N 0.107 108.910 108.800 0.006 0.000 2.501 25 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 25 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 25 G C 1.376 176.276 174.900 0.000 0.000 1.114 25 G CA 0.978 46.078 45.100 -0.000 0.000 0.757 25 G HN 0.537 nan 8.290 nan 0.000 0.559 26 I N 1.180 121.752 120.570 0.003 0.000 2.208 26 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 26 I C 3.054 179.172 176.117 0.001 0.000 1.097 26 I CA 1.069 62.371 61.300 0.004 0.000 1.363 26 I CB -0.494 37.509 38.000 0.005 0.000 1.051 26 I HN 0.251 nan 8.210 nan 0.000 0.413 27 G N 1.678 110.477 108.800 -0.002 0.000 2.511 27 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 27 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 27 G C -0.563 174.333 174.900 -0.006 0.000 1.218 27 G CA 0.831 45.928 45.100 -0.005 0.000 0.788 27 G HN 0.293 nan 8.290 nan 0.000 0.560 28 P HA -0.047 nan 4.420 nan 0.000 0.218 28 P C 2.076 179.377 177.300 0.001 0.000 1.148 28 P CA 1.675 64.767 63.100 -0.013 0.000 0.822 28 P CB -0.439 31.244 31.700 -0.028 0.000 0.784 29 G N -0.252 108.549 108.800 0.002 0.000 2.446 29 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 29 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 29 G C 1.617 176.530 174.900 0.021 0.000 1.168 29 G CA 0.897 46.003 45.100 0.010 0.000 0.771 29 G HN 0.152 nan 8.290 nan 0.000 0.551 30 V N 1.525 121.451 119.914 0.020 0.000 2.237 30 V HA -0.055 4.065 4.120 -0.000 0.000 0.245 30 V C 3.171 179.298 176.094 0.055 0.000 1.046 30 V CA 2.145 64.464 62.300 0.032 0.000 1.007 30 V CB -1.219 30.613 31.823 0.015 0.000 0.638 30 V HN 0.440 nan 8.190 nan 0.000 0.445 31 G N -1.088 107.735 108.800 0.038 0.000 2.421 31 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 31 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 31 G C 1.512 176.473 174.900 0.102 0.000 1.171 31 G CA 0.869 46.002 45.100 0.055 0.000 0.775 31 G HN 0.567 nan 8.290 nan 0.000 0.543 32 Q N -0.023 119.813 119.800 0.061 0.000 2.230 32 Q HA 0.048 4.388 4.340 -0.000 0.000 0.202 32 Q C 2.796 178.828 176.000 0.054 0.000 0.963 32 Q CA 0.780 56.613 55.803 0.051 0.000 0.866 32 Q CB -0.212 28.540 28.738 0.022 0.000 0.931 32 Q HN 0.457 nan 8.270 nan 0.000 0.452 33 G N 0.138 108.975 108.800 0.061 0.000 2.408 33 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.217 33 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.217 33 G C 1.169 176.105 174.900 0.060 0.000 1.150 33 G CA 0.632 45.761 45.100 0.048 0.000 0.776 33 G HN 0.382 nan 8.290 nan 0.000 0.542 34 Y N 1.986 122.283 120.300 -0.005 0.000 2.145 34 Y HA -0.004 4.546 4.550 -0.000 0.000 0.286 34 Y C 2.902 178.799 175.900 -0.004 0.000 1.145 34 Y CA 1.578 59.676 58.100 -0.004 0.000 1.148 34 Y CB -0.353 38.104 38.460 -0.004 0.000 0.981 34 Y HN 0.238 nan 8.280 nan 0.000 0.507 35 A N 0.562 123.425 122.820 0.072 0.000 1.933 35 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 35 A C 2.395 179.922 177.584 -0.095 0.000 1.175 35 A CA 1.850 53.877 52.037 -0.016 0.000 0.628 35 A CB -1.480 17.558 19.000 0.063 0.000 0.814 35 A HN 0.637 nan 8.150 nan 0.000 0.444 36 A N -0.509 122.273 122.820 -0.064 0.000 1.933 36 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 36 A C 2.383 179.906 177.584 -0.102 0.000 1.175 36 A CA 1.846 53.845 52.037 -0.063 0.000 0.628 36 A CB -1.285 17.695 19.000 -0.033 0.000 0.814 36 A HN 0.702 nan 8.150 nan 0.000 0.444 37 G N -0.254 108.453 108.800 -0.154 0.000 2.402 37 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 37 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 37 G C 1.578 176.355 174.900 -0.206 0.000 1.162 37 G CA 0.966 45.962 45.100 -0.172 0.000 0.777 37 G HN 0.400 nan 8.290 nan 0.000 0.539 38 K N 1.002 121.220 120.400 -0.304 0.000 2.148 38 K HA 0.125 4.445 4.320 -0.000 0.000 0.204 38 K C 2.785 179.307 176.600 -0.131 0.000 1.050 38 K CA 1.046 57.185 56.287 -0.246 0.000 0.942 38 K CB -0.644 31.673 32.500 -0.304 0.000 0.724 38 K HN 0.272 nan 8.250 nan 0.000 0.446 39 A N 1.087 123.842 122.820 -0.108 0.000 1.930 39 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 39 A C 2.495 180.045 177.584 -0.056 0.000 1.175 39 A CA 1.296 53.294 52.037 -0.065 0.000 0.627 39 A CB -0.567 18.403 19.000 -0.050 0.000 0.815 39 A HN 0.044 nan 8.150 nan 0.000 0.443 40 V N 0.055 119.931 119.914 -0.063 0.000 2.343 40 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 40 V C 2.523 178.589 176.094 -0.047 0.000 1.051 40 V CA 2.292 64.562 62.300 -0.049 0.000 1.036 40 V CB -0.632 31.161 31.823 -0.050 0.000 0.654 40 V HN 0.791 nan 8.190 nan 0.000 0.451 41 E N -0.271 119.893 120.200 -0.060 0.000 2.153 41 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 41 E C 2.256 178.833 176.600 -0.039 0.000 0.988 41 E CA 1.452 57.822 56.400 -0.050 0.000 0.811 41 E CB -0.010 29.652 29.700 -0.064 0.000 0.746 41 E HN 0.565 nan 8.360 nan 0.000 0.466 42 S N -0.197 115.478 115.700 -0.042 0.000 2.406 42 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 42 S C 2.020 176.606 174.600 -0.023 0.000 1.030 42 S CA 0.870 59.051 58.200 -0.030 0.000 0.958 42 S CB 0.284 63.465 63.200 -0.031 0.000 0.811 42 S HN 0.419 nan 8.310 nan 0.000 0.489 43 V N 0.240 120.140 119.914 -0.024 0.000 2.667 43 V HA 0.137 4.257 4.120 -0.000 0.000 0.252 43 V C 2.184 178.268 176.094 -0.017 0.000 1.065 43 V CA 1.219 63.508 62.300 -0.019 0.000 1.083 43 V CB -1.282 30.530 31.823 -0.019 0.000 0.692 43 V HN 0.364 nan 8.190 nan 0.000 0.468 44 A N 1.009 123.818 122.820 -0.019 0.000 1.898 44 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 44 A C 2.434 180.010 177.584 -0.013 0.000 1.181 44 A CA 1.676 53.704 52.037 -0.016 0.000 0.620 44 A CB -0.459 18.530 19.000 -0.018 0.000 0.819 44 A HN 0.541 nan 8.150 nan 0.000 0.442 45 R N -0.943 119.548 120.500 -0.014 0.000 2.200 45 R HA 0.064 4.404 4.340 -0.000 0.000 0.208 45 R C -0.140 176.155 176.300 -0.010 0.000 1.033 45 R CA 0.628 56.721 56.100 -0.011 0.000 1.000 45 R CB 0.186 30.478 30.300 -0.012 0.000 0.906 45 R HN 0.486 nan 8.270 nan 0.000 0.462 46 Q N -0.348 119.446 119.800 -0.011 0.000 3.180 46 Q HA 0.203 4.543 4.340 -0.000 0.000 0.317 46 Q C -2.345 173.650 176.000 -0.009 0.000 0.824 46 Q CA -1.489 54.309 55.803 -0.009 0.000 0.926 46 Q CB 1.664 30.397 28.738 -0.009 0.000 1.487 46 Q HN 0.011 nan 8.270 nan 0.000 0.389 47 P HA -0.210 nan 4.420 nan 0.000 0.218 47 P C 0.653 177.949 177.300 -0.007 0.000 1.146 47 P CA 1.451 64.546 63.100 -0.008 0.000 0.813 47 P CB 0.431 32.127 31.700 -0.007 0.000 0.778 48 E N 0.005 120.201 120.200 -0.006 0.000 2.150 48 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 48 E C 1.705 178.302 176.600 -0.005 0.000 0.985 48 E CA 1.254 57.651 56.400 -0.005 0.000 0.814 48 E CB -0.954 28.744 29.700 -0.004 0.000 0.752 48 E HN 0.189 nan 8.360 nan 0.000 0.466 49 A N 0.891 123.707 122.820 -0.006 0.000 2.462 49 A HA 0.134 4.454 4.320 -0.000 0.000 0.261 49 A C 1.618 179.198 177.584 -0.007 0.000 1.323 49 A CA -0.146 51.887 52.037 -0.006 0.000 0.913 49 A CB -0.333 18.663 19.000 -0.006 0.000 1.028 49 A HN 0.090 nan 8.150 nan 0.000 0.511 50 K N 0.219 120.615 120.400 -0.007 0.000 2.063 50 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 50 K C 1.968 178.563 176.600 -0.007 0.000 1.048 50 K CA 1.685 57.967 56.287 -0.009 0.000 0.928 50 K CB -0.420 32.075 32.500 -0.008 0.000 0.713 50 K HN 0.420 nan 8.250 nan 0.000 0.442 51 G N 1.053 109.850 108.800 -0.006 0.000 2.459 51 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 51 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 51 G C 1.083 175.980 174.900 -0.004 0.000 1.183 51 G CA 1.247 46.344 45.100 -0.005 0.000 0.776 51 G HN 0.338 nan 8.290 nan 0.000 0.552 52 D N 0.356 120.754 120.400 -0.004 0.000 2.144 52 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 52 D C 2.560 178.857 176.300 -0.005 0.000 0.978 52 D CA 0.333 54.331 54.000 -0.003 0.000 0.833 52 D CB -0.141 40.658 40.800 -0.002 0.000 0.961 52 D HN 0.369 nan 8.370 nan 0.000 0.470 53 I N 0.464 121.030 120.570 -0.007 0.000 2.179 53 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 53 I C 2.333 178.444 176.117 -0.010 0.000 1.088 53 I CA 0.863 62.157 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 -0.033 nan 8.210 nan 0.000 0.409 54 I N 0.081 120.646 120.570 -0.010 0.000 2.406 54 I HA -0.224 3.946 4.170 -0.000 0.000 0.249 54 I C 2.731 178.844 176.117 -0.006 0.000 1.122 54 I CA 1.351 62.645 61.300 -0.009 0.000 1.431 54 I CB -0.228 37.767 38.000 -0.009 0.000 1.087 54 I HN 0.300 nan 8.210 nan 0.000 0.424 55 S N -0.284 115.413 115.700 -0.004 0.000 2.383 55 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 55 S C 1.944 176.544 174.600 -0.001 0.000 1.026 55 S CA 1.644 59.842 58.200 -0.002 0.000 0.981 55 S CB -0.671 62.528 63.200 -0.002 0.000 0.818 55 S HN 0.324 nan 8.310 nan 0.000 0.472 56 T N 2.101 116.654 114.554 -0.001 0.000 2.857 56 T HA 0.109 4.459 4.350 -0.000 0.000 0.266 56 T C 1.708 176.410 174.700 0.003 0.000 1.048 56 T CA 1.332 63.433 62.100 0.002 0.000 1.139 56 T CB -0.356 68.514 68.868 0.003 0.000 0.874 56 T HN 0.455 nan 8.240 nan 0.000 0.455 57 M N 0.900 120.499 119.600 -0.001 0.000 2.117 57 M HA -0.090 4.390 4.480 -0.000 0.000 0.262 57 M C 2.092 178.393 176.300 0.001 0.000 1.065 57 M CA 1.544 56.843 55.300 -0.002 0.000 1.114 57 M CB -0.225 32.369 32.600 -0.010 0.000 1.361 57 M HN 0.078 nan 8.290 nan 0.000 0.408 58 V N 0.781 120.694 119.914 -0.002 0.000 2.358 58 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 58 V C 2.403 178.497 176.094 -0.000 0.000 1.047 58 V CA 1.494 63.793 62.300 -0.002 0.000 1.035 58 V CB -0.660 31.161 31.823 -0.003 0.000 0.658 58 V HN 0.558 nan 8.190 nan 0.000 0.452 59 L N 0.360 121.584 121.223 0.001 0.000 1.994 59 L HA -0.126 4.214 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 2.283 57.124 54.840 0.003 0.000 0.745 59 L CB -0.962 41.099 42.059 0.004 0.000 0.892 59 L HN 0.447 nan 8.230 nan 0.000 0.431 60 G N -1.347 107.458 108.800 0.008 0.000 2.408 60 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 60 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 60 G C 1.409 176.316 174.900 0.011 0.000 1.150 60 G CA 0.381 45.489 45.100 0.013 0.000 0.776 60 G HN 0.470 nan 8.290 nan 0.000 0.542 61 Q N 0.006 119.811 119.800 0.008 0.000 2.123 61 Q HA 0.076 4.416 4.340 -0.000 0.000 0.199 61 Q C 3.028 179.022 176.000 -0.009 0.000 0.966 61 Q CA 0.971 56.776 55.803 0.004 0.000 0.845 61 Q CB -0.200 28.540 28.738 0.003 0.000 0.907 61 Q HN 0.471 nan 8.270 nan 0.000 0.439 62 A N 0.367 123.181 122.820 -0.010 0.000 1.908 62 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 62 A C 2.302 179.869 177.584 -0.028 0.000 1.181 62 A CA 1.393 53.419 52.037 -0.018 0.000 0.627 62 A CB -0.747 18.246 19.000 -0.011 0.000 0.818 62 A HN 0.218 nan 8.150 nan 0.000 0.445 63 V N -0.257 119.646 119.914 -0.018 0.000 2.343 63 V HA -0.238 3.881 4.120 -0.000 0.000 0.247 63 V C 2.946 179.016 176.094 -0.040 0.000 1.051 63 V CA 1.906 64.193 62.300 -0.021 0.000 1.036 63 V CB -1.063 30.758 31.823 -0.004 0.000 0.654 63 V HN 0.612 nan 8.190 nan 0.000 0.451 64 A N -0.356 122.446 122.820 -0.030 0.000 2.168 64 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 64 A C 2.106 179.651 177.584 -0.064 0.000 1.152 64 A CA 1.526 53.541 52.037 -0.035 0.000 0.716 64 A CB -0.355 18.638 19.000 -0.011 0.000 0.794 64 A HN 0.572 nan 8.150 nan 0.000 0.465 65 E N 0.565 120.720 120.200 -0.075 0.000 2.299 65 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 65 E C 2.037 178.530 176.600 -0.179 0.000 0.998 65 E CA 1.180 57.524 56.400 -0.094 0.000 0.851 65 E CB -0.278 29.381 29.700 -0.068 0.000 0.795 65 E HN 0.639 nan 8.360 nan 0.000 0.492 66 S N -0.603 114.949 115.700 -0.247 0.000 2.359 66 S HA -0.245 4.225 4.470 -0.000 0.000 0.224 66 S C 2.187 176.226 174.600 -0.936 0.000 1.035 66 S CA 1.895 59.791 58.200 -0.507 0.000 1.018 66 S CB -1.375 61.566 63.200 -0.431 0.000 0.876 66 S HN 0.441 nan 8.310 nan 0.000 0.448 67 T N -1.354 112.833 114.554 -0.612 0.000 2.995 67 T HA 0.180 4.530 4.350 -0.000 0.000 0.269 67 T C 1.968 176.555 174.700 -0.188 0.000 1.091 67 T CA 1.013 62.870 62.100 -0.405 0.000 1.128 67 T CB -1.112 67.708 68.868 -0.079 0.000 0.891 67 T HN 0.499 nan 8.240 nan 0.000 0.492 68 G N 2.020 110.719 108.800 -0.168 0.000 2.418 68 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.217 68 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.217 68 G C 1.456 176.313 174.900 -0.071 0.000 1.158 68 G CA 0.686 45.736 45.100 -0.083 0.000 0.771 68 G HN 0.455 nan 8.290 nan 0.000 0.545 69 I N 0.288 120.775 120.570 -0.139 0.000 2.315 69 I HA -0.077 4.093 4.170 -0.000 0.000 0.248 69 I C 2.530 178.683 176.117 0.059 0.000 1.117 69 I CA 0.526 61.788 61.300 -0.062 0.000 1.404 69 I CB -1.294 36.653 38.000 -0.088 0.000 1.071 69 I HN 0.138 nan 8.210 nan 0.000 0.419 70 Y N 1.308 121.615 120.300 0.012 0.000 2.128 70 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 70 Y C 3.023 178.931 175.900 0.014 0.000 1.154 70 Y CA 0.899 59.006 58.100 0.011 0.000 1.149 70 Y CB -1.502 36.964 38.460 0.010 0.000 0.976 70 Y HN 0.101 nan 8.280 nan 0.000 0.505 71 S N -0.028 115.774 115.700 0.170 0.000 2.368 71 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 71 S C 2.109 176.755 174.600 0.078 0.000 1.030 71 S CA 1.146 59.407 58.200 0.102 0.000 0.999 71 S CB -0.686 62.555 63.200 0.068 0.000 0.844 71 S HN 0.343 nan 8.310 nan 0.000 0.459 72 L N 1.701 122.964 121.223 0.067 0.000 2.042 72 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 72 L C 2.111 179.024 176.870 0.071 0.000 1.076 72 L CA 1.601 56.477 54.840 0.059 0.000 0.749 72 L CB -0.673 41.413 42.059 0.044 0.000 0.893 72 L HN 0.129 nan 8.230 nan 0.000 0.432 73 V N -0.437 119.528 119.914 0.085 0.000 2.358 73 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 73 V C 2.497 178.629 176.094 0.064 0.000 1.047 73 V CA 1.350 63.697 62.300 0.079 0.000 1.035 73 V CB -0.478 31.401 31.823 0.093 0.000 0.658 73 V HN 0.353 nan 8.190 nan 0.000 0.452 74 I N 0.691 121.300 120.570 0.065 0.000 2.226 74 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 74 I C 2.660 178.802 176.117 0.042 0.000 1.100 74 I CA 1.946 63.273 61.300 0.045 0.000 1.374 74 I CB -1.542 36.488 38.000 0.051 0.000 1.057 74 I HN 0.310 nan 8.210 nan 0.000 0.413 75 A N 0.583 123.432 122.820 0.049 0.000 1.930 75 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 75 A C 2.357 179.965 177.584 0.040 0.000 1.175 75 A CA 1.091 53.151 52.037 0.039 0.000 0.627 75 A CB -0.686 18.337 19.000 0.039 0.000 0.815 75 A HN 0.404 nan 8.150 nan 0.000 0.443 76 L N -0.799 120.469 121.223 0.076 0.000 2.240 76 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 76 L C 2.297 179.243 176.870 0.126 0.000 1.106 76 L CA 0.560 55.487 54.840 0.144 0.000 0.793 76 L CB -0.338 41.824 42.059 0.171 0.000 0.927 76 L HN 0.361 nan 8.230 nan 0.000 0.446 77 I N -0.333 120.273 120.570 0.061 0.000 2.233 77 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 77 I C 2.325 178.437 176.117 -0.008 0.000 1.093 77 I CA 1.265 62.579 61.300 0.023 0.000 1.380 77 I CB -0.100 37.892 38.000 -0.015 0.000 1.067 77 I HN 0.182 nan 8.210 nan 0.000 0.413 78 L N 0.087 121.303 121.223 -0.012 0.000 2.131 78 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 78 L C 2.339 179.182 176.870 -0.045 0.000 1.092 78 L CA 1.200 56.034 54.840 -0.011 0.000 0.759 78 L CB -0.336 41.741 42.059 0.030 0.000 0.903 78 L HN 0.296 nan 8.230 nan 0.000 0.435 79 L N -2.464 118.696 121.223 -0.106 0.000 2.249 79 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 79 L C 1.586 178.235 176.870 -0.369 0.000 1.090 79 L CA 1.145 55.804 54.840 -0.301 0.000 0.802 79 L CB -0.132 41.613 42.059 -0.522 0.000 0.947 79 L HN 0.249 nan 8.230 nan 0.000 0.453 80 Y N -1.464 118.837 120.300 0.001 0.000 2.448 80 Y HA 0.397 4.947 4.550 -0.000 0.000 0.257 80 Y C 1.043 176.937 175.900 -0.010 0.000 1.089 80 Y CA -0.049 58.050 58.100 -0.002 0.000 1.245 80 Y CB 0.884 39.344 38.460 -0.001 0.000 1.282 80 Y HN -0.015 nan 8.280 nan 0.000 0.529 81 A N 0.500 123.383 122.820 0.105 0.000 3.045 81 A HA 0.146 4.466 4.320 -0.000 0.000 0.244 81 A C -0.651 176.920 177.584 -0.022 0.000 0.917 81 A CA -0.508 51.554 52.037 0.041 0.000 1.075 81 A CB -0.367 18.653 19.000 0.033 0.000 1.202 81 A HN 0.201 nan 8.150 nan 0.000 0.486 82 N N 1.753 120.438 118.700 -0.025 0.000 2.411 82 N HA 0.056 4.796 4.740 -0.000 0.000 0.265 82 N C -1.727 173.706 175.510 -0.128 0.000 1.266 82 N CA -0.382 52.625 53.050 -0.073 0.000 0.889 82 N CB 1.235 39.720 38.487 -0.003 0.000 1.069 82 N HN 0.158 nan 8.380 nan 0.000 0.476 83 P HA 0.101 nan 4.420 nan 0.000 0.251 83 P C 0.561 177.696 177.300 -0.274 0.000 1.223 83 P CA 0.570 63.479 63.100 -0.319 0.000 0.796 83 P CB 0.093 31.524 31.700 -0.448 0.000 1.068 84 F N 0.053 120.008 119.950 0.009 0.000 2.317 84 F HA -0.069 4.458 4.527 0.000 0.000 0.293 84 F C 2.385 178.192 175.800 0.011 0.000 1.085 84 F CA 0.399 58.404 58.000 0.009 0.000 1.390 84 F CB -0.868 38.137 39.000 0.008 0.000 1.077 84 F HN -0.282 nan 8.300 nan 0.000 0.517 85 V N -1.266 118.752 119.914 0.173 0.000 2.469 85 V HA -0.148 3.972 4.120 -0.000 0.000 0.251 85 V C 2.157 178.297 176.094 0.076 0.000 1.064 85 V CA 2.126 64.491 62.300 0.108 0.000 1.066 85 V CB -1.766 30.101 31.823 0.074 0.000 0.667 85 V HN 0.329 nan 8.190 nan 0.000 0.461 86 G N 0.021 108.856 108.800 0.057 0.000 2.511 86 G HA2 0.016 3.976 3.960 -0.000 0.000 0.217 86 G HA3 0.016 3.976 3.960 -0.000 0.000 0.217 86 G C 1.472 176.400 174.900 0.047 0.000 1.133 86 G CA 0.672 45.795 45.100 0.039 0.000 0.792 86 G HN 0.546 nan 8.290 nan 0.000 0.539 87 L N 0.218 121.483 121.223 0.071 0.000 2.492 87 L HA 0.259 4.599 4.340 -0.000 0.000 0.223 87 L C 0.708 177.616 176.870 0.064 0.000 1.132 87 L CA -0.154 54.730 54.840 0.073 0.000 0.850 87 L CB -0.162 41.965 42.059 0.112 0.000 0.966 87 L HN 0.080 nan 8.230 nan 0.000 0.454 88 L N 1.460 122.723 121.223 0.067 0.000 2.485 88 L HA 0.291 4.631 4.340 -0.000 0.000 0.279 88 L C 0.999 177.891 176.870 0.036 0.000 1.124 88 L CA 0.143 55.013 54.840 0.050 0.000 0.888 88 L CB -0.555 41.538 42.059 0.056 0.000 1.217 88 L HN 0.280 nan 8.230 nan 0.000 0.464 89 G N 0.000 108.816 108.800 0.027 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 0.020 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925