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 1yce_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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.479 32.600 -0.202 0.000 1.302 2 D N 2.101 122.539 120.400 0.063 0.000 2.383 2 D HA 0.291 4.931 4.640 -0.000 0.000 0.248 2 D C 0.545 176.898 176.300 0.087 0.000 1.170 2 D CA -0.508 53.538 54.000 0.077 0.000 0.977 2 D CB 0.756 41.611 40.800 0.092 0.000 1.120 2 D HN 0.678 nan 8.370 nan 0.000 0.481 3 M N 0.439 120.080 119.600 0.068 0.000 2.288 3 M HA 0.088 4.568 4.480 -0.000 0.000 0.266 3 M C 1.424 177.774 176.300 0.083 0.000 1.072 3 M CA 0.892 56.227 55.300 0.060 0.000 1.132 3 M CB -0.593 32.032 32.600 0.042 0.000 1.386 3 M HN 0.525 nan 8.290 nan 0.000 0.432 4 L N -0.472 120.806 121.223 0.092 0.000 2.093 4 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 4 L C 2.134 179.094 176.870 0.149 0.000 1.085 4 L CA 1.863 56.756 54.840 0.088 0.000 0.755 4 L CB -1.088 41.003 42.059 0.055 0.000 0.904 4 L HN 0.462 nan 8.230 nan 0.000 0.435 5 F N -0.397 119.553 119.950 0.000 0.000 2.134 5 F HA -0.251 4.276 4.527 0.000 0.000 0.299 5 F C 2.303 178.101 175.800 -0.004 0.000 1.097 5 F CA 0.941 58.939 58.000 -0.003 0.000 1.264 5 F CB 0.015 39.012 39.000 -0.004 0.000 1.001 5 F HN 0.222 nan 8.300 nan 0.000 0.479 6 A N 0.588 123.525 122.820 0.195 0.000 1.865 6 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 6 A C 2.124 179.759 177.584 0.085 0.000 1.191 6 A CA 1.946 54.021 52.037 0.063 0.000 0.623 6 A CB -0.715 18.296 19.000 0.018 0.000 0.826 6 A HN 0.393 nan 8.150 nan 0.000 0.444 7 K N -0.981 119.474 120.400 0.092 0.000 2.057 7 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 7 K C 2.166 178.816 176.600 0.082 0.000 1.049 7 K CA 1.740 58.073 56.287 0.078 0.000 0.931 7 K CB -0.533 32.006 32.500 0.065 0.000 0.714 7 K HN 0.488 nan 8.250 nan 0.000 0.440 8 T N 1.231 115.846 114.554 0.102 0.000 2.665 8 T HA -0.158 4.191 4.350 -0.000 0.000 0.268 8 T C 1.965 176.721 174.700 0.093 0.000 1.035 8 T CA 1.756 63.906 62.100 0.083 0.000 1.151 8 T CB -0.330 68.575 68.868 0.061 0.000 0.862 8 T HN 0.226 nan 8.240 nan 0.000 0.438 9 V N 0.624 120.625 119.914 0.146 0.000 2.548 9 V HA -0.034 4.086 4.120 -0.000 0.000 0.249 9 V C 2.286 178.402 176.094 0.036 0.000 1.055 9 V CA 1.246 63.609 62.300 0.105 0.000 1.065 9 V CB -0.630 31.281 31.823 0.147 0.000 0.681 9 V HN 0.340 nan 8.190 nan 0.000 0.462 10 V N 0.345 120.275 119.914 0.028 0.000 2.358 10 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 10 V C 2.552 178.675 176.094 0.048 0.000 1.047 10 V CA 2.450 64.750 62.300 -0.001 0.000 1.035 10 V CB -0.399 31.437 31.823 0.022 0.000 0.658 10 V HN 0.545 nan 8.190 nan 0.000 0.452 11 L N -0.178 121.082 121.223 0.062 0.000 2.109 11 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 11 L C 2.726 179.618 176.870 0.036 0.000 1.086 11 L CA 1.354 56.228 54.840 0.057 0.000 0.760 11 L CB -0.842 41.242 42.059 0.042 0.000 0.910 11 L HN 0.342 nan 8.230 nan 0.000 0.437 12 A N 0.375 123.213 122.820 0.029 0.000 1.908 12 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 12 A C 2.537 180.130 177.584 0.016 0.000 1.181 12 A CA 1.880 53.928 52.037 0.019 0.000 0.627 12 A CB -0.685 18.327 19.000 0.020 0.000 0.818 12 A HN 0.399 nan 8.150 nan 0.000 0.445 13 A N -0.741 122.086 122.820 0.011 0.000 1.930 13 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 13 A C 2.419 180.019 177.584 0.026 0.000 1.175 13 A CA 1.930 53.967 52.037 0.000 0.000 0.627 13 A CB -0.781 18.194 19.000 -0.041 0.000 0.815 13 A HN 0.449 nan 8.150 nan 0.000 0.443 14 S N 0.010 115.744 115.700 0.058 0.000 2.368 14 S HA -0.071 4.399 4.470 -0.000 0.000 0.225 14 S C 2.317 176.946 174.600 0.048 0.000 1.030 14 S CA 1.198 59.456 58.200 0.097 0.000 0.999 14 S CB -0.478 62.805 63.200 0.137 0.000 0.844 14 S HN 0.800 nan 8.310 nan 0.000 0.459 15 A N 1.187 124.021 122.820 0.023 0.000 1.883 15 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 15 A C 2.355 179.944 177.584 0.010 0.000 1.186 15 A CA 1.695 53.734 52.037 0.004 0.000 0.624 15 A CB -0.984 18.013 19.000 -0.004 0.000 0.822 15 A HN 0.347 nan 8.150 nan 0.000 0.444 16 V N -0.103 119.819 119.914 0.013 0.000 2.343 16 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 16 V C 2.818 178.924 176.094 0.020 0.000 1.051 16 V CA 1.980 64.288 62.300 0.013 0.000 1.036 16 V CB -1.469 30.359 31.823 0.010 0.000 0.654 16 V HN 0.625 nan 8.190 nan 0.000 0.451 17 G N -0.477 108.341 108.800 0.031 0.000 2.418 17 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 17 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 17 G C 1.773 176.697 174.900 0.041 0.000 1.158 17 G CA 1.084 46.209 45.100 0.042 0.000 0.771 17 G HN 0.604 nan 8.290 nan 0.000 0.545 18 A N 0.936 123.778 122.820 0.036 0.000 1.877 18 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 18 A C 2.742 180.340 177.584 0.024 0.000 1.186 18 A CA 2.151 54.205 52.037 0.028 0.000 0.620 18 A CB -1.178 17.829 19.000 0.013 0.000 0.822 18 A HN 0.545 nan 8.150 nan 0.000 0.443 19 G N -1.219 107.591 108.800 0.017 0.000 2.422 19 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 19 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 19 G C 1.555 176.466 174.900 0.018 0.000 1.146 19 G CA 1.681 46.790 45.100 0.015 0.000 0.769 19 G HN 0.442 nan 8.290 nan 0.000 0.547 20 T N 1.692 116.259 114.554 0.020 0.000 2.746 20 T HA 0.026 4.376 4.350 -0.000 0.000 0.267 20 T C 2.828 177.543 174.700 0.026 0.000 1.039 20 T CA 1.428 63.540 62.100 0.021 0.000 1.142 20 T CB -0.395 68.486 68.868 0.021 0.000 0.866 20 T HN 0.371 nan 8.240 nan 0.000 0.444 21 A N 1.960 124.799 122.820 0.032 0.000 1.940 21 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 21 A C 2.202 179.808 177.584 0.036 0.000 1.176 21 A CA 1.354 53.414 52.037 0.039 0.000 0.631 21 A CB -0.596 18.431 19.000 0.046 0.000 0.814 21 A HN 0.338 nan 8.150 nan 0.000 0.446 22 M N -0.534 119.084 119.600 0.030 0.000 2.549 22 M HA 0.038 4.518 4.480 -0.000 0.000 0.260 22 M C 1.782 178.094 176.300 0.020 0.000 1.076 22 M CA 0.720 56.035 55.300 0.026 0.000 1.090 22 M CB -1.109 31.505 32.600 0.023 0.000 1.418 22 M HN 0.440 nan 8.290 nan 0.000 0.486 23 I N 0.376 120.958 120.570 0.020 0.000 2.423 23 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 23 I C 2.481 178.607 176.117 0.015 0.000 1.151 23 I CA 0.893 62.203 61.300 0.016 0.000 1.421 23 I CB -0.536 37.473 38.000 0.015 0.000 1.079 23 I HN 0.226 nan 8.210 nan 0.000 0.431 24 A N 1.052 123.884 122.820 0.019 0.000 2.032 24 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 24 A C 2.393 179.981 177.584 0.006 0.000 1.165 24 A CA 1.777 53.825 52.037 0.017 0.000 0.645 24 A CB -1.347 17.671 19.000 0.030 0.000 0.807 24 A HN 0.489 nan 8.150 nan 0.000 0.453 25 G N -0.107 108.697 108.800 0.006 0.000 2.527 25 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 25 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 25 G C 1.353 176.253 174.900 0.000 0.000 1.117 25 G CA 0.942 46.042 45.100 0.000 0.000 0.759 25 G HN 0.555 nan 8.290 nan 0.000 0.556 26 I N 1.117 121.688 120.570 0.003 0.000 2.208 26 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 26 I C 3.041 179.158 176.117 0.000 0.000 1.097 26 I CA 1.045 62.347 61.300 0.003 0.000 1.363 26 I CB -0.430 37.573 38.000 0.004 0.000 1.051 26 I HN 0.240 nan 8.210 nan 0.000 0.413 27 G N 1.582 110.380 108.800 -0.003 0.000 2.453 27 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 27 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 27 G C -0.518 174.377 174.900 -0.008 0.000 1.201 27 G CA 0.724 45.820 45.100 -0.008 0.000 0.784 27 G HN 0.292 nan 8.290 nan 0.000 0.545 28 P HA -0.068 nan 4.420 nan 0.000 0.216 28 P C 2.109 179.410 177.300 0.001 0.000 1.150 28 P CA 1.765 64.857 63.100 -0.014 0.000 0.843 28 P CB -0.444 31.239 31.700 -0.027 0.000 0.787 29 G N -0.454 108.348 108.800 0.003 0.000 2.418 29 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 29 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 29 G C 1.609 176.521 174.900 0.021 0.000 1.158 29 G CA 0.807 45.913 45.100 0.010 0.000 0.771 29 G HN 0.160 nan 8.290 nan 0.000 0.545 30 V N 1.416 121.342 119.914 0.019 0.000 2.244 30 V HA -0.038 4.082 4.120 -0.000 0.000 0.244 30 V C 3.142 179.267 176.094 0.052 0.000 1.042 30 V CA 2.136 64.454 62.300 0.029 0.000 1.006 30 V CB -1.143 30.686 31.823 0.011 0.000 0.641 30 V HN 0.428 nan 8.190 nan 0.000 0.446 31 G N -1.201 107.619 108.800 0.034 0.000 2.402 31 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 31 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 31 G C 1.506 176.466 174.900 0.099 0.000 1.162 31 G CA 0.706 45.837 45.100 0.052 0.000 0.777 31 G HN 0.553 nan 8.290 nan 0.000 0.539 32 Q N 0.014 119.849 119.800 0.059 0.000 2.167 32 Q HA 0.012 4.352 4.340 -0.000 0.000 0.202 32 Q C 2.789 178.822 176.000 0.055 0.000 0.970 32 Q CA 0.892 56.725 55.803 0.050 0.000 0.855 32 Q CB -0.235 28.515 28.738 0.021 0.000 0.911 32 Q HN 0.460 nan 8.270 nan 0.000 0.438 33 G N 0.045 108.883 108.800 0.062 0.000 2.408 33 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 33 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 33 G C 1.152 176.091 174.900 0.065 0.000 1.150 33 G CA 0.569 45.699 45.100 0.051 0.000 0.776 33 G HN 0.365 nan 8.290 nan 0.000 0.542 34 Y N 2.033 122.330 120.300 -0.005 0.000 2.097 34 Y HA -0.091 4.459 4.550 -0.000 0.000 0.282 34 Y C 2.952 178.849 175.900 -0.005 0.000 1.152 34 Y CA 1.873 59.971 58.100 -0.004 0.000 1.136 34 Y CB -0.458 37.999 38.460 -0.004 0.000 0.975 34 Y HN 0.242 nan 8.280 nan 0.000 0.498 35 A N 0.597 123.462 122.820 0.074 0.000 1.948 35 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 35 A C 2.404 179.936 177.584 -0.086 0.000 1.177 35 A CA 2.164 54.191 52.037 -0.016 0.000 0.636 35 A CB -1.580 17.454 19.000 0.058 0.000 0.815 35 A HN 0.677 nan 8.150 nan 0.000 0.449 36 A N -0.617 122.169 122.820 -0.056 0.000 1.933 36 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 36 A C 2.406 179.934 177.584 -0.092 0.000 1.175 36 A CA 1.867 53.870 52.037 -0.056 0.000 0.628 36 A CB -1.325 17.658 19.000 -0.028 0.000 0.814 36 A HN 0.728 nan 8.150 nan 0.000 0.444 37 G N -0.093 108.625 108.800 -0.136 0.000 2.418 37 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 37 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 37 G C 1.577 176.361 174.900 -0.195 0.000 1.158 37 G CA 1.040 46.046 45.100 -0.158 0.000 0.771 37 G HN 0.401 nan 8.290 nan 0.000 0.545 38 K N 1.107 121.328 120.400 -0.298 0.000 2.097 38 K HA 0.068 4.388 4.320 -0.000 0.000 0.206 38 K C 2.807 179.328 176.600 -0.130 0.000 1.049 38 K CA 1.152 57.294 56.287 -0.241 0.000 0.933 38 K CB -0.854 31.467 32.500 -0.297 0.000 0.717 38 K HN 0.276 nan 8.250 nan 0.000 0.442 39 A N 1.108 123.864 122.820 -0.106 0.000 1.933 39 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 39 A C 2.511 180.063 177.584 -0.054 0.000 1.175 39 A CA 1.453 53.452 52.037 -0.064 0.000 0.628 39 A CB -0.624 18.347 19.000 -0.049 0.000 0.814 39 A HN 0.057 nan 8.150 nan 0.000 0.444 40 V N 0.023 119.901 119.914 -0.061 0.000 2.407 40 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 40 V C 2.505 178.572 176.094 -0.045 0.000 1.055 40 V CA 2.297 64.569 62.300 -0.048 0.000 1.049 40 V CB -0.592 31.203 31.823 -0.048 0.000 0.662 40 V HN 0.787 nan 8.190 nan 0.000 0.455 41 E N -0.339 119.827 120.200 -0.057 0.000 2.152 41 E HA -0.146 4.203 4.350 -0.000 0.000 0.192 41 E C 2.282 178.859 176.600 -0.039 0.000 0.983 41 E CA 1.222 57.592 56.400 -0.049 0.000 0.818 41 E CB 0.049 29.711 29.700 -0.063 0.000 0.758 41 E HN 0.577 nan 8.360 nan 0.000 0.467 42 S N 0.180 115.855 115.700 -0.041 0.000 2.377 42 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 42 S C 2.120 176.706 174.600 -0.023 0.000 1.030 42 S CA 1.029 59.211 58.200 -0.030 0.000 0.970 42 S CB 0.056 63.237 63.200 -0.031 0.000 0.830 42 S HN 0.429 nan 8.310 nan 0.000 0.473 43 V N 0.600 120.499 119.914 -0.024 0.000 2.626 43 V HA 0.049 4.169 4.120 -0.000 0.000 0.252 43 V C 2.179 178.263 176.094 -0.017 0.000 1.067 43 V CA 1.405 63.694 62.300 -0.019 0.000 1.081 43 V CB -1.314 30.498 31.823 -0.018 0.000 0.686 43 V HN 0.378 nan 8.190 nan 0.000 0.468 44 A N 0.354 123.163 122.820 -0.019 0.000 1.930 44 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 44 A C 2.463 180.039 177.584 -0.013 0.000 1.175 44 A CA 1.786 53.813 52.037 -0.016 0.000 0.627 44 A CB -0.530 18.459 19.000 -0.018 0.000 0.815 44 A HN 0.541 nan 8.150 nan 0.000 0.443 45 R N -1.385 119.107 120.500 -0.014 0.000 2.093 45 R HA 0.049 4.389 4.340 -0.000 0.000 0.224 45 R C 0.333 176.627 176.300 -0.010 0.000 1.101 45 R CA 1.034 57.127 56.100 -0.012 0.000 0.979 45 R CB 0.132 30.424 30.300 -0.013 0.000 0.877 45 R HN 0.381 nan 8.270 nan 0.000 0.441 46 Q N -0.423 119.371 119.800 -0.011 0.000 2.719 46 Q HA 0.170 4.510 4.340 -0.000 0.000 0.376 46 Q C -2.162 173.833 176.000 -0.009 0.000 0.856 46 Q CA -1.330 54.468 55.803 -0.009 0.000 1.038 46 Q CB 1.807 30.540 28.738 -0.009 0.000 1.418 46 Q HN 0.227 nan 8.270 nan 0.000 0.395 47 P HA -0.154 nan 4.420 nan 0.000 0.221 47 P C 0.710 178.006 177.300 -0.008 0.000 1.145 47 P CA 1.085 64.179 63.100 -0.009 0.000 0.795 47 P CB 0.483 32.178 31.700 -0.008 0.000 0.775 48 E N -0.350 119.846 120.200 -0.006 0.000 2.427 48 E HA 0.035 4.385 4.350 -0.000 0.000 0.196 48 E C 1.559 178.155 176.600 -0.005 0.000 1.028 48 E CA 0.360 56.757 56.400 -0.005 0.000 0.864 48 E CB -0.162 29.536 29.700 -0.004 0.000 0.813 48 E HN 0.199 nan 8.360 nan 0.000 0.514 49 A N 1.051 123.867 122.820 -0.006 0.000 2.370 49 A HA 0.021 4.341 4.320 -0.000 0.000 0.238 49 A C 1.672 179.252 177.584 -0.007 0.000 1.289 49 A CA -0.045 51.988 52.037 -0.006 0.000 0.885 49 A CB -0.215 18.782 19.000 -0.006 0.000 0.961 49 A HN 0.044 nan 8.150 nan 0.000 0.499 50 K N 0.203 120.598 120.400 -0.008 0.000 2.127 50 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 50 K C 1.790 178.385 176.600 -0.008 0.000 1.047 50 K CA 1.919 58.200 56.287 -0.009 0.000 0.927 50 K CB -0.470 32.025 32.500 -0.009 0.000 0.716 50 K HN 0.390 nan 8.250 nan 0.000 0.450 51 G N -0.067 108.730 108.800 -0.006 0.000 2.443 51 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 51 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 51 G C 0.745 175.642 174.900 -0.005 0.000 1.131 51 G CA 1.074 46.171 45.100 -0.005 0.000 0.775 51 G HN 0.371 nan 8.290 nan 0.000 0.547 52 D N -0.150 120.247 120.400 -0.005 0.000 2.277 52 D HA 0.115 4.755 4.640 -0.000 0.000 0.209 52 D C 2.484 178.781 176.300 -0.005 0.000 0.970 52 D CA -0.160 53.838 54.000 -0.004 0.000 0.874 52 D CB 0.103 40.901 40.800 -0.003 0.000 0.982 52 D HN 0.292 nan 8.370 nan 0.000 0.504 53 I N 0.674 121.240 120.570 -0.008 0.000 2.118 53 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 53 I C 2.132 178.243 176.117 -0.011 0.000 1.070 53 I CA 1.137 62.430 61.300 -0.011 0.000 1.327 53 I CB -0.183 37.808 38.000 -0.015 0.000 1.034 53 I HN -0.006 nan 8.210 nan 0.000 0.405 54 I N 0.241 120.805 120.570 -0.010 0.000 2.252 54 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 54 I C 2.768 178.881 176.117 -0.006 0.000 1.102 54 I CA 1.576 62.871 61.300 -0.009 0.000 1.385 54 I CB -0.308 37.687 38.000 -0.009 0.000 1.064 54 I HN 0.334 nan 8.210 nan 0.000 0.414 55 S N -0.246 115.451 115.700 -0.004 0.000 2.383 55 S HA -0.166 4.303 4.470 -0.000 0.000 0.227 55 S C 1.987 176.587 174.600 -0.001 0.000 1.026 55 S CA 1.740 59.939 58.200 -0.003 0.000 0.981 55 S CB -0.841 62.358 63.200 -0.002 0.000 0.818 55 S HN 0.354 nan 8.310 nan 0.000 0.472 56 T N 2.354 116.907 114.554 -0.001 0.000 2.777 56 T HA 0.030 4.380 4.350 -0.000 0.000 0.266 56 T C 1.742 176.443 174.700 0.002 0.000 1.040 56 T CA 1.467 63.568 62.100 0.002 0.000 1.141 56 T CB -0.417 68.452 68.868 0.002 0.000 0.868 56 T HN 0.459 nan 8.240 nan 0.000 0.444 57 M N 1.001 120.600 119.600 -0.002 0.000 2.080 57 M HA -0.121 4.359 4.480 -0.000 0.000 0.260 57 M C 2.178 178.478 176.300 0.001 0.000 1.068 57 M CA 1.682 56.981 55.300 -0.002 0.000 1.109 57 M CB -0.343 32.251 32.600 -0.010 0.000 1.342 57 M HN 0.089 nan 8.290 nan 0.000 0.405 58 V N 0.879 120.792 119.914 -0.001 0.000 2.343 58 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 58 V C 2.444 178.538 176.094 -0.000 0.000 1.051 58 V CA 1.704 64.003 62.300 -0.002 0.000 1.036 58 V CB -0.733 31.088 31.823 -0.003 0.000 0.654 58 V HN 0.572 nan 8.190 nan 0.000 0.451 59 L N 0.242 121.466 121.223 0.001 0.000 1.989 59 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 59 L C 2.405 179.277 176.870 0.003 0.000 1.071 59 L CA 2.251 57.092 54.840 0.002 0.000 0.749 59 L CB -0.917 41.145 42.059 0.004 0.000 0.890 59 L HN 0.454 nan 8.230 nan 0.000 0.431 60 G N -1.467 107.337 108.800 0.007 0.000 2.408 60 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 60 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 60 G C 1.402 176.308 174.900 0.010 0.000 1.150 60 G CA 0.301 45.408 45.100 0.012 0.000 0.776 60 G HN 0.448 nan 8.290 nan 0.000 0.542 61 Q N 0.110 119.915 119.800 0.009 0.000 2.084 61 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 61 Q C 3.040 179.034 176.000 -0.009 0.000 0.978 61 Q CA 1.110 56.915 55.803 0.004 0.000 0.844 61 Q CB -0.245 28.495 28.738 0.004 0.000 0.898 61 Q HN 0.473 nan 8.270 nan 0.000 0.426 62 A N 0.418 123.232 122.820 -0.010 0.000 1.883 62 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 62 A C 2.328 179.896 177.584 -0.028 0.000 1.186 62 A CA 1.598 53.624 52.037 -0.018 0.000 0.624 62 A CB -0.835 18.158 19.000 -0.011 0.000 0.822 62 A HN 0.224 nan 8.150 nan 0.000 0.444 63 V N -0.143 119.759 119.914 -0.019 0.000 2.332 63 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 63 V C 2.982 179.049 176.094 -0.044 0.000 1.055 63 V CA 1.979 64.264 62.300 -0.025 0.000 1.038 63 V CB -1.275 30.544 31.823 -0.007 0.000 0.651 63 V HN 0.619 nan 8.190 nan 0.000 0.450 64 A N -0.330 122.471 122.820 -0.032 0.000 2.125 64 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 64 A C 2.136 179.680 177.584 -0.066 0.000 1.156 64 A CA 1.734 53.748 52.037 -0.039 0.000 0.671 64 A CB -0.430 18.563 19.000 -0.013 0.000 0.794 64 A HN 0.584 nan 8.150 nan 0.000 0.459 65 E N 0.557 120.712 120.200 -0.076 0.000 2.285 65 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 65 E C 2.098 178.592 176.600 -0.178 0.000 0.997 65 E CA 1.199 57.543 56.400 -0.094 0.000 0.845 65 E CB -0.267 29.393 29.700 -0.067 0.000 0.782 65 E HN 0.676 nan 8.360 nan 0.000 0.491 66 S N -0.680 114.872 115.700 -0.246 0.000 2.370 66 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 66 S C 2.160 176.208 174.600 -0.920 0.000 1.033 66 S CA 1.839 59.739 58.200 -0.500 0.000 1.011 66 S CB -1.320 61.612 63.200 -0.446 0.000 0.852 66 S HN 0.441 nan 8.310 nan 0.000 0.457 67 T N -1.450 112.739 114.554 -0.607 0.000 2.995 67 T HA 0.204 4.553 4.350 -0.000 0.000 0.269 67 T C 1.957 176.549 174.700 -0.180 0.000 1.091 67 T CA 0.914 62.762 62.100 -0.419 0.000 1.128 67 T CB -1.000 67.800 68.868 -0.112 0.000 0.891 67 T HN 0.489 nan 8.240 nan 0.000 0.492 68 G N 1.890 110.596 108.800 -0.157 0.000 2.408 68 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 68 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 68 G C 1.455 176.324 174.900 -0.051 0.000 1.150 68 G CA 0.553 45.611 45.100 -0.070 0.000 0.776 68 G HN 0.445 nan 8.290 nan 0.000 0.542 69 I N 0.314 120.820 120.570 -0.106 0.000 2.252 69 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 69 I C 2.522 178.695 176.117 0.093 0.000 1.102 69 I CA 0.650 61.932 61.300 -0.030 0.000 1.385 69 I CB -1.263 36.703 38.000 -0.057 0.000 1.064 69 I HN 0.135 nan 8.210 nan 0.000 0.414 70 Y N 1.397 121.704 120.300 0.011 0.000 2.128 70 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 70 Y C 3.036 178.944 175.900 0.013 0.000 1.154 70 Y CA 0.837 58.944 58.100 0.011 0.000 1.149 70 Y CB -1.507 36.959 38.460 0.010 0.000 0.976 70 Y HN 0.108 nan 8.280 nan 0.000 0.505 71 S N 0.133 115.939 115.700 0.177 0.000 2.359 71 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 71 S C 2.144 176.793 174.600 0.081 0.000 1.035 71 S CA 1.360 59.623 58.200 0.104 0.000 1.018 71 S CB -0.795 62.446 63.200 0.069 0.000 0.876 71 S HN 0.385 nan 8.310 nan 0.000 0.448 72 L N 1.763 123.029 121.223 0.072 0.000 2.079 72 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 72 L C 2.113 179.026 176.870 0.072 0.000 1.081 72 L CA 1.569 56.446 54.840 0.062 0.000 0.752 72 L CB -0.607 41.481 42.059 0.048 0.000 0.896 72 L HN 0.130 nan 8.230 nan 0.000 0.433 73 V N -0.314 119.651 119.914 0.085 0.000 2.358 73 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 73 V C 2.512 178.641 176.094 0.059 0.000 1.047 73 V CA 1.556 63.901 62.300 0.075 0.000 1.035 73 V CB -0.537 31.337 31.823 0.085 0.000 0.658 73 V HN 0.371 nan 8.190 nan 0.000 0.452 74 I N 0.702 121.307 120.570 0.059 0.000 2.226 74 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 74 I C 2.718 178.858 176.117 0.039 0.000 1.100 74 I CA 2.007 63.331 61.300 0.040 0.000 1.374 74 I CB -1.650 36.376 38.000 0.044 0.000 1.057 74 I HN 0.312 nan 8.210 nan 0.000 0.413 75 A N 0.809 123.657 122.820 0.047 0.000 1.902 75 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 75 A C 2.392 180.001 177.584 0.042 0.000 1.181 75 A CA 1.382 53.443 52.037 0.039 0.000 0.623 75 A CB -0.847 18.178 19.000 0.041 0.000 0.818 75 A HN 0.419 nan 8.150 nan 0.000 0.443 76 L N -0.867 120.402 121.223 0.077 0.000 2.217 76 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 76 L C 2.381 179.328 176.870 0.129 0.000 1.107 76 L CA 0.654 55.582 54.840 0.145 0.000 0.783 76 L CB -0.384 41.776 42.059 0.169 0.000 0.919 76 L HN 0.373 nan 8.230 nan 0.000 0.442 77 I N -0.270 120.338 120.570 0.063 0.000 2.163 77 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 77 I C 2.364 178.477 176.117 -0.008 0.000 1.081 77 I CA 1.395 62.709 61.300 0.023 0.000 1.353 77 I CB -0.183 37.807 38.000 -0.017 0.000 1.054 77 I HN 0.166 nan 8.210 nan 0.000 0.407 78 L N 0.072 121.287 121.223 -0.015 0.000 2.079 78 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 78 L C 2.389 179.235 176.870 -0.041 0.000 1.081 78 L CA 1.340 56.170 54.840 -0.016 0.000 0.752 78 L CB -0.490 41.585 42.059 0.026 0.000 0.896 78 L HN 0.303 nan 8.230 nan 0.000 0.433 79 L N -2.459 118.709 121.223 -0.092 0.000 2.162 79 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 79 L C 1.786 178.450 176.870 -0.343 0.000 1.086 79 L CA 1.227 55.903 54.840 -0.273 0.000 0.778 79 L CB -0.258 41.515 42.059 -0.476 0.000 0.928 79 L HN 0.237 nan 8.230 nan 0.000 0.446 80 Y N -1.187 119.113 120.300 0.000 0.000 2.423 80 Y HA 0.399 4.949 4.550 -0.000 0.000 0.257 80 Y C 1.096 176.990 175.900 -0.011 0.000 1.087 80 Y CA -0.065 58.033 58.100 -0.003 0.000 1.258 80 Y CB 0.813 39.272 38.460 -0.001 0.000 1.237 80 Y HN -0.010 nan 8.280 nan 0.000 0.517 81 A N 0.689 123.574 122.820 0.109 0.000 3.308 81 A HA 0.163 4.483 4.320 -0.000 0.000 0.275 81 A C -0.761 176.810 177.584 -0.021 0.000 0.950 81 A CA -0.530 51.533 52.037 0.042 0.000 0.987 81 A CB -0.397 18.622 19.000 0.032 0.000 1.146 81 A HN 0.203 nan 8.150 nan 0.000 0.488 82 N N 2.134 120.820 118.700 -0.024 0.000 2.452 82 N HA 0.082 4.822 4.740 -0.000 0.000 0.266 82 N C -1.525 173.908 175.510 -0.127 0.000 1.209 82 N CA -0.639 52.368 53.050 -0.072 0.000 0.929 82 N CB 1.300 39.782 38.487 -0.009 0.000 1.063 82 N HN 0.253 nan 8.380 nan 0.000 0.472 83 P HA 0.037 nan 4.420 nan 0.000 0.245 83 P C 0.729 177.868 177.300 -0.267 0.000 1.206 83 P CA 0.655 63.564 63.100 -0.319 0.000 0.781 83 P CB 0.081 31.513 31.700 -0.446 0.000 0.994 84 F N 0.497 120.451 119.950 0.005 0.000 2.317 84 F HA -0.070 4.457 4.527 -0.000 0.000 0.293 84 F C 2.498 178.301 175.800 0.005 0.000 1.085 84 F CA 0.486 58.488 58.000 0.003 0.000 1.390 84 F CB -0.932 38.069 39.000 0.002 0.000 1.077 84 F HN -0.290 nan 8.300 nan 0.000 0.517 85 V N -1.266 118.749 119.914 0.168 0.000 2.469 85 V HA -0.156 3.964 4.120 -0.000 0.000 0.251 85 V C 2.124 178.261 176.094 0.071 0.000 1.064 85 V CA 2.112 64.474 62.300 0.104 0.000 1.066 85 V CB -1.771 30.095 31.823 0.071 0.000 0.667 85 V HN 0.336 nan 8.190 nan 0.000 0.461 86 G N -0.013 108.820 108.800 0.055 0.000 2.511 86 G HA2 0.041 4.000 3.960 -0.000 0.000 0.217 86 G HA3 0.041 4.000 3.960 -0.000 0.000 0.217 86 G C 1.433 176.359 174.900 0.043 0.000 1.133 86 G CA 0.524 45.646 45.100 0.037 0.000 0.792 86 G HN 0.546 nan 8.290 nan 0.000 0.539 87 L N 0.251 121.514 121.223 0.066 0.000 2.552 87 L HA 0.254 4.594 4.340 -0.000 0.000 0.227 87 L C 0.681 177.583 176.870 0.053 0.000 1.146 87 L CA -0.115 54.765 54.840 0.066 0.000 0.858 87 L CB -0.176 41.945 42.059 0.105 0.000 0.969 87 L HN 0.091 nan 8.230 nan 0.000 0.451 88 L N 0.550 121.805 121.223 0.053 0.000 2.319 88 L HA 0.410 4.750 4.340 -0.000 0.000 0.280 88 L C 1.050 177.935 176.870 0.025 0.000 1.099 88 L CA -0.019 54.843 54.840 0.036 0.000 0.828 88 L CB 0.487 42.571 42.059 0.041 0.000 1.150 88 L HN 0.238 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.809 108.800 0.014 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 45.106 45.100 0.010 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925