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_J 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.471 32.600 -0.214 0.000 1.302 2 D N 2.925 123.344 120.400 0.031 0.000 2.387 2 D HA 0.358 5.026 4.640 0.045 0.000 0.251 2 D C 0.715 177.068 176.300 0.088 0.000 1.141 2 D CA -0.691 53.347 54.000 0.064 0.000 0.987 2 D CB 0.912 41.762 40.800 0.082 0.000 1.116 2 D HN 0.697 nan 8.370 nan 0.000 0.491 3 M N 0.865 120.506 119.600 0.068 0.000 2.229 3 M HA 0.029 4.536 4.480 0.045 0.000 0.264 3 M C 1.358 177.709 176.300 0.085 0.000 1.063 3 M CA 1.130 56.469 55.300 0.065 0.000 1.114 3 M CB -0.692 31.935 32.600 0.045 0.000 1.387 3 M HN 0.598 nan 8.290 nan 0.000 0.420 4 L N -0.597 120.679 121.223 0.088 0.000 2.093 4 L HA -0.090 4.278 4.340 0.045 0.000 0.208 4 L C 2.127 179.060 176.870 0.104 0.000 1.085 4 L CA 1.857 56.739 54.840 0.070 0.000 0.755 4 L CB -1.105 40.979 42.059 0.041 0.000 0.904 4 L HN 0.435 nan 8.230 nan 0.000 0.435 5 F N -0.386 119.564 119.950 -0.001 0.000 2.146 5 F HA -0.193 4.361 4.527 0.046 0.000 0.298 5 F C 2.331 178.127 175.800 -0.006 0.000 1.096 5 F CA 1.144 59.142 58.000 -0.004 0.000 1.275 5 F CB -0.059 38.938 39.000 -0.005 0.000 1.008 5 F HN 0.189 nan 8.300 nan 0.000 0.480 6 A N 0.278 123.264 122.820 0.277 0.000 1.877 6 A HA -0.228 4.120 4.320 0.045 0.000 0.216 6 A C 2.121 179.775 177.584 0.117 0.000 1.186 6 A CA 1.868 53.995 52.037 0.150 0.000 0.620 6 A CB -0.648 18.396 19.000 0.074 0.000 0.822 6 A HN 0.390 nan 8.150 nan 0.000 0.443 7 K N -1.001 119.457 120.400 0.097 0.000 2.097 7 K HA -0.088 4.260 4.320 0.045 0.000 0.206 7 K C 2.095 178.729 176.600 0.056 0.000 1.049 7 K CA 1.632 57.961 56.287 0.069 0.000 0.933 7 K CB -0.349 32.183 32.500 0.054 0.000 0.717 7 K HN 0.468 nan 8.250 nan 0.000 0.442 8 T N 0.909 115.493 114.554 0.051 0.000 2.708 8 T HA -0.120 4.257 4.350 0.045 0.000 0.266 8 T C 1.965 176.677 174.700 0.019 0.000 1.037 8 T CA 1.623 63.724 62.100 0.001 0.000 1.146 8 T CB -0.133 68.680 68.868 -0.092 0.000 0.865 8 T HN 0.229 nan 8.240 nan 0.000 0.435 9 V N -0.136 119.824 119.914 0.077 0.000 2.788 9 V HA 0.057 4.205 4.120 0.045 0.000 0.251 9 V C 2.265 178.371 176.094 0.020 0.000 1.068 9 V CA 0.911 63.251 62.300 0.065 0.000 1.090 9 V CB -0.714 31.188 31.823 0.133 0.000 0.710 9 V HN 0.286 nan 8.190 nan 0.000 0.467 10 V N 0.315 120.240 119.914 0.019 0.000 2.358 10 V HA -0.130 4.017 4.120 0.045 0.000 0.246 10 V C 2.576 178.687 176.094 0.028 0.000 1.047 10 V CA 2.442 64.731 62.300 -0.018 0.000 1.035 10 V CB -0.286 31.542 31.823 0.009 0.000 0.658 10 V HN 0.535 nan 8.190 nan 0.000 0.452 11 L N -0.326 120.924 121.223 0.045 0.000 2.109 11 L HA -0.076 4.291 4.340 0.045 0.000 0.207 11 L C 2.700 179.582 176.870 0.020 0.000 1.086 11 L CA 1.375 56.241 54.840 0.044 0.000 0.760 11 L CB -0.773 41.303 42.059 0.027 0.000 0.910 11 L HN 0.352 nan 8.230 nan 0.000 0.437 12 A N 0.219 123.043 122.820 0.006 0.000 1.902 12 A HA -0.178 4.169 4.320 0.045 0.000 0.217 12 A C 2.503 180.086 177.584 -0.001 0.000 1.181 12 A CA 1.768 53.803 52.037 -0.003 0.000 0.623 12 A CB -0.641 18.354 19.000 -0.009 0.000 0.818 12 A HN 0.398 nan 8.150 nan 0.000 0.443 13 A N -0.896 121.921 122.820 -0.005 0.000 1.969 13 A HA -0.002 4.345 4.320 0.045 0.000 0.218 13 A C 2.387 179.978 177.584 0.012 0.000 1.169 13 A CA 1.842 53.870 52.037 -0.014 0.000 0.635 13 A CB -0.655 18.311 19.000 -0.057 0.000 0.810 13 A HN 0.429 nan 8.150 nan 0.000 0.445 14 S N -0.264 115.461 115.700 0.042 0.000 2.383 14 S HA 0.023 4.521 4.470 0.045 0.000 0.227 14 S C 2.278 176.904 174.600 0.042 0.000 1.026 14 S CA 1.004 59.256 58.200 0.087 0.000 0.981 14 S CB -0.325 62.953 63.200 0.131 0.000 0.818 14 S HN 0.770 nan 8.310 nan 0.000 0.472 15 A N 1.053 123.882 122.820 0.015 0.000 1.898 15 A HA -0.028 4.319 4.320 0.045 0.000 0.216 15 A C 2.308 179.895 177.584 0.004 0.000 1.181 15 A CA 1.386 53.422 52.037 -0.003 0.000 0.620 15 A CB -0.861 18.131 19.000 -0.013 0.000 0.819 15 A HN 0.337 nan 8.150 nan 0.000 0.442 16 V N -0.052 119.866 119.914 0.007 0.000 2.343 16 V HA -0.173 3.974 4.120 0.045 0.000 0.247 16 V C 2.817 178.920 176.094 0.016 0.000 1.051 16 V CA 1.976 64.281 62.300 0.008 0.000 1.036 16 V CB -1.403 30.423 31.823 0.004 0.000 0.654 16 V HN 0.613 nan 8.190 nan 0.000 0.451 17 G N -0.541 108.274 108.800 0.026 0.000 2.422 17 G HA2 -0.195 3.792 3.960 0.045 0.000 0.218 17 G HA3 -0.195 3.792 3.960 0.045 0.000 0.218 17 G C 1.751 176.675 174.900 0.039 0.000 1.146 17 G CA 1.059 46.182 45.100 0.039 0.000 0.769 17 G HN 0.605 nan 8.290 nan 0.000 0.547 18 A N 0.876 123.716 122.820 0.034 0.000 1.873 18 A HA 0.203 4.550 4.320 0.045 0.000 0.215 18 A C 2.720 180.317 177.584 0.022 0.000 1.186 18 A CA 2.007 54.061 52.037 0.027 0.000 0.616 18 A CB -1.075 17.932 19.000 0.012 0.000 0.823 18 A HN 0.503 nan 8.150 nan 0.000 0.442 19 G N -1.050 107.759 108.800 0.015 0.000 2.418 19 G HA2 -0.164 3.824 3.960 0.045 0.000 0.217 19 G HA3 -0.164 3.824 3.960 0.045 0.000 0.217 19 G C 1.561 176.471 174.900 0.017 0.000 1.158 19 G CA 1.669 46.776 45.100 0.013 0.000 0.771 19 G HN 0.426 nan 8.290 nan 0.000 0.545 20 T N 1.603 116.169 114.554 0.019 0.000 2.788 20 T HA 0.023 4.401 4.350 0.045 0.000 0.268 20 T C 2.800 177.515 174.700 0.025 0.000 1.044 20 T CA 1.427 63.539 62.100 0.020 0.000 1.139 20 T CB -0.331 68.549 68.868 0.020 0.000 0.867 20 T HN 0.375 nan 8.240 nan 0.000 0.454 21 A N 1.771 124.610 122.820 0.031 0.000 1.933 21 A HA -0.049 4.298 4.320 0.045 0.000 0.218 21 A C 2.160 179.765 177.584 0.036 0.000 1.175 21 A CA 1.221 53.281 52.037 0.038 0.000 0.628 21 A CB -0.516 18.512 19.000 0.046 0.000 0.814 21 A HN 0.317 nan 8.150 nan 0.000 0.444 22 M N -0.239 119.378 119.600 0.029 0.000 2.549 22 M HA 0.055 4.562 4.480 0.045 0.000 0.260 22 M C 1.731 178.043 176.300 0.020 0.000 1.076 22 M CA 0.571 55.886 55.300 0.025 0.000 1.090 22 M CB -1.221 31.392 32.600 0.022 0.000 1.418 22 M HN 0.432 nan 8.290 nan 0.000 0.486 23 I N 0.267 120.848 120.570 0.019 0.000 2.530 23 I HA -0.250 3.947 4.170 0.045 0.000 0.257 23 I C 2.373 178.500 176.117 0.015 0.000 1.179 23 I CA 0.896 62.206 61.300 0.016 0.000 1.440 23 I CB -0.601 37.408 38.000 0.015 0.000 1.087 23 I HN 0.216 nan 8.210 nan 0.000 0.440 24 A N 1.053 123.885 122.820 0.020 0.000 2.070 24 A HA -0.103 4.244 4.320 0.045 0.000 0.220 24 A C 2.418 180.006 177.584 0.007 0.000 1.159 24 A CA 1.538 53.586 52.037 0.018 0.000 0.656 24 A CB -1.174 17.844 19.000 0.030 0.000 0.800 24 A HN 0.469 nan 8.150 nan 0.000 0.453 25 G N 0.195 108.999 108.800 0.007 0.000 2.479 25 G HA2 -0.208 3.780 3.960 0.045 0.000 0.220 25 G HA3 -0.208 3.780 3.960 0.045 0.000 0.220 25 G C 1.390 176.291 174.900 0.001 0.000 1.115 25 G CA 1.014 46.115 45.100 0.001 0.000 0.757 25 G HN 0.536 nan 8.290 nan 0.000 0.560 26 I N 1.184 121.756 120.570 0.004 0.000 2.208 26 I HA -0.167 4.030 4.170 0.045 0.000 0.245 26 I C 3.047 179.165 176.117 0.002 0.000 1.097 26 I CA 1.093 62.395 61.300 0.004 0.000 1.363 26 I CB -0.494 37.510 38.000 0.005 0.000 1.051 26 I HN 0.254 nan 8.210 nan 0.000 0.413 27 G N 1.634 110.433 108.800 -0.001 0.000 2.511 27 G HA2 -0.185 3.802 3.960 0.045 0.000 0.216 27 G HA3 -0.185 3.802 3.960 0.045 0.000 0.216 27 G C -0.570 174.327 174.900 -0.005 0.000 1.218 27 G CA 0.791 45.889 45.100 -0.004 0.000 0.788 27 G HN 0.293 nan 8.290 nan 0.000 0.560 28 P HA -0.049 nan 4.420 nan 0.000 0.217 28 P C 2.061 179.362 177.300 0.001 0.000 1.148 28 P CA 1.671 64.763 63.100 -0.012 0.000 0.828 28 P CB -0.426 31.257 31.700 -0.028 0.000 0.783 29 G N -0.267 108.535 108.800 0.003 0.000 2.421 29 G HA2 -0.233 3.754 3.960 0.045 0.000 0.216 29 G HA3 -0.233 3.754 3.960 0.045 0.000 0.216 29 G C 1.611 176.523 174.900 0.021 0.000 1.171 29 G CA 0.865 45.971 45.100 0.010 0.000 0.775 29 G HN 0.150 nan 8.290 nan 0.000 0.543 30 V N 1.527 121.453 119.914 0.021 0.000 2.237 30 V HA -0.055 4.092 4.120 0.045 0.000 0.245 30 V C 3.166 179.293 176.094 0.056 0.000 1.046 30 V CA 2.149 64.468 62.300 0.032 0.000 1.007 30 V CB -1.219 30.614 31.823 0.015 0.000 0.638 30 V HN 0.437 nan 8.190 nan 0.000 0.445 31 G N -1.138 107.685 108.800 0.038 0.000 2.418 31 G HA2 -0.265 3.722 3.960 0.045 0.000 0.217 31 G HA3 -0.265 3.722 3.960 0.045 0.000 0.217 31 G C 1.515 176.476 174.900 0.102 0.000 1.158 31 G CA 0.825 45.958 45.100 0.056 0.000 0.771 31 G HN 0.566 nan 8.290 nan 0.000 0.545 32 Q N -0.014 119.823 119.800 0.061 0.000 2.167 32 Q HA 0.036 4.404 4.340 0.045 0.000 0.202 32 Q C 2.817 178.849 176.000 0.054 0.000 0.970 32 Q CA 0.817 56.651 55.803 0.051 0.000 0.855 32 Q CB -0.261 28.490 28.738 0.022 0.000 0.911 32 Q HN 0.452 nan 8.270 nan 0.000 0.438 33 G N 0.237 109.073 108.800 0.060 0.000 2.418 33 G HA2 -0.312 3.675 3.960 0.045 0.000 0.217 33 G HA3 -0.312 3.675 3.960 0.045 0.000 0.217 33 G C 1.182 176.118 174.900 0.060 0.000 1.158 33 G CA 0.770 45.899 45.100 0.048 0.000 0.771 33 G HN 0.394 nan 8.290 nan 0.000 0.545 34 Y N 1.952 122.249 120.300 -0.005 0.000 2.145 34 Y HA 0.018 4.595 4.550 0.045 0.000 0.286 34 Y C 2.898 178.796 175.900 -0.004 0.000 1.145 34 Y CA 1.554 59.652 58.100 -0.004 0.000 1.148 34 Y CB -0.356 38.102 38.460 -0.004 0.000 0.981 34 Y HN 0.239 nan 8.280 nan 0.000 0.507 35 A N 0.561 123.420 122.820 0.065 0.000 1.933 35 A HA -0.118 4.230 4.320 0.045 0.000 0.218 35 A C 2.390 179.918 177.584 -0.093 0.000 1.175 35 A CA 1.796 53.821 52.037 -0.019 0.000 0.628 35 A CB -1.459 17.578 19.000 0.061 0.000 0.814 35 A HN 0.634 nan 8.150 nan 0.000 0.444 36 A N -0.472 122.310 122.820 -0.063 0.000 1.930 36 A HA 0.145 4.492 4.320 0.045 0.000 0.217 36 A C 2.391 179.914 177.584 -0.101 0.000 1.175 36 A CA 1.830 53.830 52.037 -0.062 0.000 0.627 36 A CB -1.310 17.671 19.000 -0.033 0.000 0.815 36 A HN 0.703 nan 8.150 nan 0.000 0.443 37 G N -0.220 108.489 108.800 -0.152 0.000 2.418 37 G HA2 -0.194 3.794 3.960 0.045 0.000 0.217 37 G HA3 -0.194 3.794 3.960 0.045 0.000 0.217 37 G C 1.579 176.355 174.900 -0.207 0.000 1.158 37 G CA 1.009 46.006 45.100 -0.172 0.000 0.771 37 G HN 0.403 nan 8.290 nan 0.000 0.545 38 K N 0.972 121.190 120.400 -0.304 0.000 2.148 38 K HA 0.132 4.480 4.320 0.045 0.000 0.204 38 K C 2.794 179.316 176.600 -0.130 0.000 1.050 38 K CA 1.038 57.178 56.287 -0.245 0.000 0.942 38 K CB -0.648 31.674 32.500 -0.297 0.000 0.724 38 K HN 0.273 nan 8.250 nan 0.000 0.446 39 A N 1.098 123.854 122.820 -0.107 0.000 1.930 39 A HA -0.093 4.254 4.320 0.045 0.000 0.217 39 A C 2.500 180.050 177.584 -0.056 0.000 1.175 39 A CA 1.322 53.321 52.037 -0.064 0.000 0.627 39 A CB -0.590 18.381 19.000 -0.049 0.000 0.815 39 A HN 0.042 nan 8.150 nan 0.000 0.443 40 V N 0.078 119.954 119.914 -0.063 0.000 2.295 40 V HA -0.267 3.881 4.120 0.045 0.000 0.246 40 V C 2.530 178.596 176.094 -0.047 0.000 1.049 40 V CA 2.312 64.583 62.300 -0.050 0.000 1.024 40 V CB -0.639 31.154 31.823 -0.050 0.000 0.648 40 V HN 0.794 nan 8.190 nan 0.000 0.447 41 E N -0.332 119.832 120.200 -0.060 0.000 2.153 41 E HA -0.187 4.191 4.350 0.045 0.000 0.194 41 E C 2.242 178.818 176.600 -0.039 0.000 0.988 41 E CA 1.461 57.831 56.400 -0.050 0.000 0.811 41 E CB -0.011 29.651 29.700 -0.064 0.000 0.746 41 E HN 0.564 nan 8.360 nan 0.000 0.466 42 S N -0.282 115.393 115.700 -0.041 0.000 2.425 42 S HA -0.077 4.420 4.470 0.045 0.000 0.225 42 S C 1.988 176.574 174.600 -0.023 0.000 1.024 42 S CA 0.809 58.991 58.200 -0.030 0.000 0.951 42 S CB 0.355 63.536 63.200 -0.031 0.000 0.796 42 S HN 0.417 nan 8.310 nan 0.000 0.498 43 V N 0.182 120.081 119.914 -0.024 0.000 2.809 43 V HA 0.147 4.294 4.120 0.045 0.000 0.256 43 V C 2.146 178.230 176.094 -0.016 0.000 1.080 43 V CA 1.206 63.495 62.300 -0.019 0.000 1.102 43 V CB -1.241 30.571 31.823 -0.019 0.000 0.705 43 V HN 0.362 nan 8.190 nan 0.000 0.475 44 A N 1.236 124.045 122.820 -0.019 0.000 1.873 44 A HA -0.063 4.284 4.320 0.045 0.000 0.215 44 A C 2.424 180.000 177.584 -0.013 0.000 1.186 44 A CA 1.703 53.731 52.037 -0.016 0.000 0.616 44 A CB -0.477 18.513 19.000 -0.018 0.000 0.823 44 A HN 0.544 nan 8.150 nan 0.000 0.442 45 R N -0.514 119.978 120.500 -0.014 0.000 2.236 45 R HA 0.030 4.397 4.340 0.045 0.000 0.208 45 R C -0.102 176.192 176.300 -0.009 0.000 1.036 45 R CA 0.979 57.072 56.100 -0.011 0.000 1.001 45 R CB 0.074 30.367 30.300 -0.012 0.000 0.896 45 R HN 0.640 nan 8.270 nan 0.000 0.464 46 Q N -0.705 119.089 119.800 -0.010 0.000 3.557 46 Q HA 0.193 4.560 4.340 0.045 0.000 0.264 46 Q C -2.471 173.524 176.000 -0.009 0.000 0.850 46 Q CA -1.421 54.377 55.803 -0.009 0.000 0.833 46 Q CB 1.584 30.317 28.738 -0.009 0.000 1.505 46 Q HN -0.026 nan 8.270 nan 0.000 0.402 47 P HA -0.171 nan 4.420 nan 0.000 0.221 47 P C 0.772 178.068 177.300 -0.007 0.000 1.145 47 P CA 1.161 64.256 63.100 -0.008 0.000 0.795 47 P CB 0.331 32.027 31.700 -0.007 0.000 0.775 48 E N -1.096 119.101 120.200 -0.006 0.000 2.511 48 E HA 0.064 4.441 4.350 0.045 0.000 0.196 48 E C 1.058 177.655 176.600 -0.005 0.000 1.066 48 E CA 0.280 56.677 56.400 -0.005 0.000 0.871 48 E CB -0.087 29.611 29.700 -0.004 0.000 0.863 48 E HN 0.161 nan 8.360 nan 0.000 0.520 49 A N 0.460 123.276 122.820 -0.006 0.000 2.610 49 A HA 0.124 4.471 4.320 0.045 0.000 0.291 49 A C 1.411 178.990 177.584 -0.007 0.000 1.116 49 A CA -0.396 51.638 52.037 -0.006 0.000 0.963 49 A CB 0.144 19.141 19.000 -0.006 0.000 1.220 49 A HN -0.013 nan 8.150 nan 0.000 0.530 50 K N 0.368 120.764 120.400 -0.007 0.000 2.063 50 K HA -0.150 4.197 4.320 0.045 0.000 0.208 50 K C 1.958 178.553 176.600 -0.007 0.000 1.048 50 K CA 1.862 58.144 56.287 -0.008 0.000 0.928 50 K CB -0.395 32.100 32.500 -0.008 0.000 0.713 50 K HN 0.419 nan 8.250 nan 0.000 0.442 51 G N 1.067 109.864 108.800 -0.006 0.000 2.459 51 G HA2 -0.284 3.703 3.960 0.045 0.000 0.217 51 G HA3 -0.284 3.703 3.960 0.045 0.000 0.217 51 G C 1.083 175.980 174.900 -0.004 0.000 1.183 51 G CA 1.283 46.380 45.100 -0.005 0.000 0.776 51 G HN 0.346 nan 8.290 nan 0.000 0.552 52 D N 0.326 120.723 120.400 -0.004 0.000 2.144 52 D HA -0.031 4.636 4.640 0.045 0.000 0.200 52 D C 2.547 178.844 176.300 -0.004 0.000 0.978 52 D CA 0.330 54.328 54.000 -0.003 0.000 0.833 52 D CB -0.125 40.674 40.800 -0.002 0.000 0.961 52 D HN 0.374 nan 8.370 nan 0.000 0.470 53 I N 0.420 120.986 120.570 -0.007 0.000 2.179 53 I HA -0.215 3.982 4.170 0.045 0.000 0.242 53 I C 2.305 178.416 176.117 -0.010 0.000 1.088 53 I CA 0.830 62.123 61.300 -0.010 0.000 1.357 53 I CB -0.016 37.975 38.000 -0.014 0.000 1.051 53 I HN -0.039 nan 8.210 nan 0.000 0.409 54 I N 0.085 120.649 120.570 -0.009 0.000 2.406 54 I HA -0.217 3.980 4.170 0.045 0.000 0.249 54 I C 2.712 178.826 176.117 -0.006 0.000 1.122 54 I CA 1.313 62.608 61.300 -0.009 0.000 1.431 54 I CB -0.227 37.768 38.000 -0.009 0.000 1.087 54 I HN 0.294 nan 8.210 nan 0.000 0.424 55 S N -0.319 115.378 115.700 -0.004 0.000 2.387 55 S HA -0.136 4.362 4.470 0.045 0.000 0.226 55 S C 1.940 176.540 174.600 -0.001 0.000 1.026 55 S CA 1.564 59.763 58.200 -0.002 0.000 0.972 55 S CB -0.662 62.537 63.200 -0.002 0.000 0.814 55 S HN 0.315 nan 8.310 nan 0.000 0.477 56 T N 2.106 116.659 114.554 -0.001 0.000 2.904 56 T HA 0.111 4.488 4.350 0.045 0.000 0.267 56 T C 1.695 176.396 174.700 0.003 0.000 1.059 56 T CA 1.326 63.428 62.100 0.002 0.000 1.137 56 T CB -0.352 68.517 68.868 0.003 0.000 0.879 56 T HN 0.456 nan 8.240 nan 0.000 0.467 57 M N 0.859 120.458 119.600 -0.001 0.000 2.132 57 M HA -0.087 4.420 4.480 0.045 0.000 0.263 57 M C 2.099 178.399 176.300 0.001 0.000 1.065 57 M CA 1.557 56.856 55.300 -0.002 0.000 1.122 57 M CB -0.220 32.374 32.600 -0.010 0.000 1.365 57 M HN 0.074 nan 8.290 nan 0.000 0.411 58 V N 0.797 120.710 119.914 -0.001 0.000 2.427 58 V HA -0.268 3.879 4.120 0.045 0.000 0.248 58 V C 2.402 178.496 176.094 -0.000 0.000 1.051 58 V CA 1.473 63.772 62.300 -0.002 0.000 1.048 58 V CB -0.655 31.166 31.823 -0.003 0.000 0.666 58 V HN 0.558 nan 8.190 nan 0.000 0.456 59 L N 0.369 121.593 121.223 0.001 0.000 1.994 59 L HA -0.121 4.247 4.340 0.045 0.000 0.208 59 L C 2.430 179.302 176.870 0.004 0.000 1.071 59 L CA 2.279 57.121 54.840 0.003 0.000 0.745 59 L CB -0.977 41.085 42.059 0.004 0.000 0.892 59 L HN 0.444 nan 8.230 nan 0.000 0.431 60 G N -1.306 107.499 108.800 0.008 0.000 2.422 60 G HA2 -0.265 3.722 3.960 0.045 0.000 0.218 60 G HA3 -0.265 3.722 3.960 0.045 0.000 0.218 60 G C 1.411 176.318 174.900 0.011 0.000 1.146 60 G CA 0.413 45.521 45.100 0.014 0.000 0.769 60 G HN 0.474 nan 8.290 nan 0.000 0.547 61 Q N -0.020 119.785 119.800 0.008 0.000 2.123 61 Q HA 0.090 4.457 4.340 0.045 0.000 0.199 61 Q C 3.031 179.026 176.000 -0.009 0.000 0.966 61 Q CA 0.956 56.762 55.803 0.004 0.000 0.845 61 Q CB -0.198 28.542 28.738 0.003 0.000 0.907 61 Q HN 0.469 nan 8.270 nan 0.000 0.439 62 A N 0.359 123.173 122.820 -0.010 0.000 1.908 62 A HA -0.159 4.188 4.320 0.045 0.000 0.218 62 A C 2.299 179.866 177.584 -0.028 0.000 1.181 62 A CA 1.398 53.424 52.037 -0.019 0.000 0.627 62 A CB -0.740 18.253 19.000 -0.011 0.000 0.818 62 A HN 0.218 nan 8.150 nan 0.000 0.445 63 V N -0.260 119.644 119.914 -0.018 0.000 2.343 63 V HA -0.235 3.912 4.120 0.045 0.000 0.247 63 V C 2.958 179.029 176.094 -0.038 0.000 1.051 63 V CA 1.898 64.186 62.300 -0.021 0.000 1.036 63 V CB -1.082 30.739 31.823 -0.004 0.000 0.654 63 V HN 0.611 nan 8.190 nan 0.000 0.451 64 A N -0.344 122.459 122.820 -0.029 0.000 2.172 64 A HA -0.174 4.173 4.320 0.045 0.000 0.216 64 A C 2.106 179.653 177.584 -0.062 0.000 1.154 64 A CA 1.587 53.604 52.037 -0.033 0.000 0.701 64 A CB -0.376 18.619 19.000 -0.010 0.000 0.789 64 A HN 0.578 nan 8.150 nan 0.000 0.465 65 E N 0.558 120.713 120.200 -0.074 0.000 2.299 65 E HA -0.098 4.280 4.350 0.045 0.000 0.193 65 E C 2.045 178.538 176.600 -0.179 0.000 0.998 65 E CA 1.178 57.522 56.400 -0.094 0.000 0.851 65 E CB -0.270 29.388 29.700 -0.069 0.000 0.795 65 E HN 0.649 nan 8.360 nan 0.000 0.492 66 S N -0.623 114.929 115.700 -0.247 0.000 2.370 66 S HA -0.244 4.254 4.470 0.045 0.000 0.226 66 S C 2.195 176.230 174.600 -0.942 0.000 1.033 66 S CA 1.866 59.758 58.200 -0.514 0.000 1.011 66 S CB -1.370 61.566 63.200 -0.439 0.000 0.852 66 S HN 0.441 nan 8.310 nan 0.000 0.457 67 T N -1.297 112.896 114.554 -0.600 0.000 2.995 67 T HA 0.174 4.551 4.350 0.045 0.000 0.269 67 T C 1.973 176.564 174.700 -0.181 0.000 1.091 67 T CA 1.025 62.896 62.100 -0.383 0.000 1.128 67 T CB -1.127 67.704 68.868 -0.061 0.000 0.891 67 T HN 0.496 nan 8.240 nan 0.000 0.492 68 G N 2.000 110.701 108.800 -0.165 0.000 2.418 68 G HA2 -0.069 3.919 3.960 0.045 0.000 0.217 68 G HA3 -0.069 3.919 3.960 0.045 0.000 0.217 68 G C 1.456 176.312 174.900 -0.073 0.000 1.158 68 G CA 0.703 45.753 45.100 -0.083 0.000 0.771 68 G HN 0.462 nan 8.290 nan 0.000 0.545 69 I N 0.203 120.686 120.570 -0.144 0.000 2.315 69 I HA -0.061 4.136 4.170 0.045 0.000 0.248 69 I C 2.504 178.650 176.117 0.049 0.000 1.117 69 I CA 0.494 61.752 61.300 -0.070 0.000 1.404 69 I CB -1.238 36.702 38.000 -0.100 0.000 1.071 69 I HN 0.137 nan 8.210 nan 0.000 0.419 70 Y N 1.299 121.606 120.300 0.012 0.000 2.145 70 Y HA -0.149 4.427 4.550 0.044 0.000 0.286 70 Y C 3.016 178.924 175.900 0.014 0.000 1.145 70 Y CA 0.849 58.956 58.100 0.011 0.000 1.148 70 Y CB -1.478 36.988 38.460 0.010 0.000 0.981 70 Y HN 0.092 nan 8.280 nan 0.000 0.507 71 S N 0.036 115.838 115.700 0.170 0.000 2.368 71 S HA -0.161 4.336 4.470 0.045 0.000 0.225 71 S C 2.108 176.754 174.600 0.077 0.000 1.030 71 S CA 1.232 59.493 58.200 0.101 0.000 0.999 71 S CB -0.701 62.539 63.200 0.068 0.000 0.844 71 S HN 0.343 nan 8.310 nan 0.000 0.459 72 L N 1.689 122.952 121.223 0.066 0.000 2.046 72 L HA -0.023 4.344 4.340 0.045 0.000 0.208 72 L C 2.126 179.039 176.870 0.071 0.000 1.077 72 L CA 1.572 56.447 54.840 0.058 0.000 0.747 72 L CB -0.688 41.397 42.059 0.043 0.000 0.896 72 L HN 0.127 nan 8.230 nan 0.000 0.432 73 V N -0.378 119.588 119.914 0.085 0.000 2.358 73 V HA -0.250 3.898 4.120 0.045 0.000 0.246 73 V C 2.501 178.634 176.094 0.064 0.000 1.047 73 V CA 1.422 63.770 62.300 0.080 0.000 1.035 73 V CB -0.494 31.386 31.823 0.095 0.000 0.658 73 V HN 0.358 nan 8.190 nan 0.000 0.452 74 I N 0.598 121.207 120.570 0.065 0.000 2.252 74 I HA -0.182 4.015 4.170 0.045 0.000 0.245 74 I C 2.662 178.805 176.117 0.043 0.000 1.102 74 I CA 1.900 63.227 61.300 0.046 0.000 1.385 74 I CB -1.554 36.477 38.000 0.051 0.000 1.064 74 I HN 0.307 nan 8.210 nan 0.000 0.414 75 A N 0.656 123.506 122.820 0.050 0.000 1.930 75 A HA -0.121 4.226 4.320 0.045 0.000 0.217 75 A C 2.350 179.958 177.584 0.041 0.000 1.175 75 A CA 1.133 53.194 52.037 0.040 0.000 0.627 75 A CB -0.722 18.302 19.000 0.040 0.000 0.815 75 A HN 0.404 nan 8.150 nan 0.000 0.443 76 L N -0.788 120.482 121.223 0.078 0.000 2.291 76 L HA -0.043 4.324 4.340 0.045 0.000 0.214 76 L C 2.283 179.231 176.870 0.129 0.000 1.120 76 L CA 0.532 55.461 54.840 0.148 0.000 0.799 76 L CB -0.328 41.834 42.059 0.173 0.000 0.925 76 L HN 0.369 nan 8.230 nan 0.000 0.446 77 I N -0.372 120.236 120.570 0.063 0.000 2.233 77 I HA -0.275 3.922 4.170 0.045 0.000 0.243 77 I C 2.313 178.427 176.117 -0.005 0.000 1.093 77 I CA 1.187 62.502 61.300 0.026 0.000 1.380 77 I CB -0.077 37.916 38.000 -0.012 0.000 1.067 77 I HN 0.179 nan 8.210 nan 0.000 0.413 78 L N 0.125 121.343 121.223 -0.009 0.000 2.131 78 L HA -0.217 4.150 4.340 0.045 0.000 0.210 78 L C 2.344 179.189 176.870 -0.042 0.000 1.092 78 L CA 1.227 56.063 54.840 -0.008 0.000 0.759 78 L CB -0.357 41.721 42.059 0.032 0.000 0.903 78 L HN 0.297 nan 8.230 nan 0.000 0.435 79 L N -2.443 118.719 121.223 -0.103 0.000 2.202 79 L HA -0.098 4.269 4.340 0.045 0.000 0.205 79 L C 1.621 178.270 176.870 -0.369 0.000 1.083 79 L CA 1.160 55.820 54.840 -0.300 0.000 0.790 79 L CB -0.149 41.597 42.059 -0.521 0.000 0.942 79 L HN 0.244 nan 8.230 nan 0.000 0.452 80 Y N -1.406 118.896 120.300 0.003 0.000 2.471 80 Y HA 0.399 4.950 4.550 0.003 0.000 0.249 80 Y C 1.036 176.931 175.900 -0.009 0.000 1.116 80 Y CA -0.047 58.053 58.100 -0.001 0.000 1.240 80 Y CB 0.868 39.328 38.460 -0.000 0.000 1.251 80 Y HN -0.002 nan 8.280 nan 0.000 0.527 81 A N 0.466 123.352 122.820 0.109 0.000 3.045 81 A HA 0.141 4.488 4.320 0.045 0.000 0.244 81 A C -0.648 176.925 177.584 -0.018 0.000 0.917 81 A CA -0.513 51.551 52.037 0.044 0.000 1.075 81 A CB -0.367 18.654 19.000 0.036 0.000 1.202 81 A HN 0.199 nan 8.150 nan 0.000 0.486 82 N N 1.730 120.418 118.700 -0.021 0.000 2.411 82 N HA 0.065 4.833 4.740 0.045 0.000 0.265 82 N C -1.738 173.699 175.510 -0.121 0.000 1.266 82 N CA -0.392 52.618 53.050 -0.066 0.000 0.889 82 N CB 1.249 39.738 38.487 0.003 0.000 1.069 82 N HN 0.155 nan 8.380 nan 0.000 0.476 83 P HA 0.107 nan 4.420 nan 0.000 0.251 83 P C 0.581 177.722 177.300 -0.264 0.000 1.223 83 P CA 0.553 63.466 63.100 -0.311 0.000 0.796 83 P CB 0.103 31.538 31.700 -0.442 0.000 1.068 84 F N 0.103 120.058 119.950 0.009 0.000 2.317 84 F HA -0.074 4.479 4.527 0.044 0.000 0.293 84 F C 2.381 178.187 175.800 0.011 0.000 1.085 84 F CA 0.430 58.435 58.000 0.009 0.000 1.390 84 F CB -0.873 38.132 39.000 0.008 0.000 1.077 84 F HN -0.281 nan 8.300 nan 0.000 0.517 85 V N -1.299 118.721 119.914 0.177 0.000 2.469 85 V HA -0.146 4.002 4.120 0.045 0.000 0.251 85 V C 2.152 178.292 176.094 0.077 0.000 1.064 85 V CA 2.114 64.480 62.300 0.110 0.000 1.066 85 V CB -1.764 30.104 31.823 0.075 0.000 0.667 85 V HN 0.329 nan 8.190 nan 0.000 0.461 86 G N -0.004 108.831 108.800 0.059 0.000 2.511 86 G HA2 0.025 4.012 3.960 0.045 0.000 0.217 86 G HA3 0.025 4.012 3.960 0.045 0.000 0.217 86 G C 1.466 176.394 174.900 0.047 0.000 1.133 86 G CA 0.640 45.764 45.100 0.040 0.000 0.792 86 G HN 0.544 nan 8.290 nan 0.000 0.539 87 L N 0.214 121.480 121.223 0.072 0.000 2.492 87 L HA 0.265 4.632 4.340 0.045 0.000 0.223 87 L C 0.691 177.599 176.870 0.064 0.000 1.132 87 L CA -0.156 54.728 54.840 0.073 0.000 0.850 87 L CB -0.159 41.967 42.059 0.112 0.000 0.966 87 L HN 0.081 nan 8.230 nan 0.000 0.454 88 L N 0.953 122.216 121.223 0.066 0.000 2.369 88 L HA 0.248 4.615 4.340 0.045 0.000 0.279 88 L C 0.761 177.652 176.870 0.036 0.000 1.108 88 L CA -0.262 54.608 54.840 0.050 0.000 0.852 88 L CB 0.366 42.459 42.059 0.056 0.000 1.169 88 L HN -0.002 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 3.987 3.960 0.045 0.000 0.244 89 G HA3 0.000 3.987 3.960 0.045 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