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_L DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 D N 2.914 123.336 120.400 0.036 0.000 2.340 2 D HA 0.363 5.003 4.640 -0.000 0.000 0.251 2 D C 0.712 177.066 176.300 0.091 0.000 1.080 2 D CA -0.703 53.336 54.000 0.066 0.000 0.971 2 D CB 0.923 41.773 40.800 0.084 0.000 1.137 2 D HN 0.695 nan 8.370 nan 0.000 0.475 3 M N 0.895 120.537 119.600 0.069 0.000 2.229 3 M HA 0.032 4.511 4.480 -0.000 0.000 0.264 3 M C 1.335 177.686 176.300 0.086 0.000 1.063 3 M CA 1.139 56.478 55.300 0.066 0.000 1.114 3 M CB -0.685 31.942 32.600 0.046 0.000 1.387 3 M HN 0.602 nan 8.290 nan 0.000 0.420 4 L N -0.660 120.616 121.223 0.089 0.000 2.093 4 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 4 L C 2.108 179.040 176.870 0.103 0.000 1.085 4 L CA 1.807 56.689 54.840 0.070 0.000 0.755 4 L CB -1.057 41.026 42.059 0.039 0.000 0.904 4 L HN 0.427 nan 8.230 nan 0.000 0.435 5 F N -0.345 119.605 119.950 -0.000 0.000 2.146 5 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 5 F C 2.338 178.135 175.800 -0.006 0.000 1.096 5 F CA 1.167 59.165 58.000 -0.004 0.000 1.275 5 F CB -0.064 38.934 39.000 -0.005 0.000 1.008 5 F HN 0.184 nan 8.300 nan 0.000 0.480 6 A N 0.294 123.281 122.820 0.279 0.000 1.877 6 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 6 A C 2.129 179.784 177.584 0.118 0.000 1.186 6 A CA 1.881 54.008 52.037 0.151 0.000 0.620 6 A CB -0.662 18.383 19.000 0.074 0.000 0.822 6 A HN 0.391 nan 8.150 nan 0.000 0.443 7 K N -1.002 119.457 120.400 0.098 0.000 2.097 7 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 7 K C 2.127 178.761 176.600 0.057 0.000 1.049 7 K CA 1.674 58.003 56.287 0.071 0.000 0.933 7 K CB -0.390 32.143 32.500 0.055 0.000 0.717 7 K HN 0.474 nan 8.250 nan 0.000 0.442 8 T N 0.981 115.566 114.554 0.052 0.000 2.708 8 T HA -0.129 4.220 4.350 -0.000 0.000 0.266 8 T C 1.968 176.682 174.700 0.023 0.000 1.037 8 T CA 1.682 63.784 62.100 0.004 0.000 1.146 8 T CB -0.179 68.636 68.868 -0.088 0.000 0.865 8 T HN 0.236 nan 8.240 nan 0.000 0.435 9 V N -0.064 119.900 119.914 0.083 0.000 2.719 9 V HA 0.047 4.167 4.120 -0.000 0.000 0.252 9 V C 2.266 178.374 176.094 0.022 0.000 1.065 9 V CA 0.932 63.274 62.300 0.070 0.000 1.086 9 V CB -0.715 31.190 31.823 0.137 0.000 0.700 9 V HN 0.294 nan 8.190 nan 0.000 0.467 10 V N 0.343 120.270 119.914 0.021 0.000 2.358 10 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 10 V C 2.572 178.683 176.094 0.029 0.000 1.047 10 V CA 2.458 64.749 62.300 -0.016 0.000 1.035 10 V CB -0.307 31.524 31.823 0.013 0.000 0.658 10 V HN 0.536 nan 8.190 nan 0.000 0.452 11 L N -0.334 120.917 121.223 0.046 0.000 2.109 11 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 11 L C 2.691 179.573 176.870 0.020 0.000 1.086 11 L CA 1.316 56.183 54.840 0.045 0.000 0.760 11 L CB -0.763 41.313 42.059 0.028 0.000 0.910 11 L HN 0.346 nan 8.230 nan 0.000 0.437 12 A N 0.266 123.091 122.820 0.007 0.000 1.902 12 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 12 A C 2.509 180.093 177.584 -0.000 0.000 1.181 12 A CA 1.752 53.788 52.037 -0.002 0.000 0.623 12 A CB -0.644 18.352 19.000 -0.007 0.000 0.818 12 A HN 0.390 nan 8.150 nan 0.000 0.443 13 A N -0.849 121.969 122.820 -0.004 0.000 1.969 13 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 13 A C 2.386 179.976 177.584 0.011 0.000 1.169 13 A CA 1.859 53.887 52.037 -0.015 0.000 0.635 13 A CB -0.651 18.315 19.000 -0.057 0.000 0.810 13 A HN 0.432 nan 8.150 nan 0.000 0.445 14 S N -0.231 115.493 115.700 0.041 0.000 2.383 14 S HA 0.026 4.496 4.470 -0.000 0.000 0.227 14 S C 2.294 176.919 174.600 0.042 0.000 1.026 14 S CA 0.994 59.245 58.200 0.086 0.000 0.981 14 S CB -0.343 62.936 63.200 0.132 0.000 0.818 14 S HN 0.773 nan 8.310 nan 0.000 0.472 15 A N 1.126 123.955 122.820 0.015 0.000 1.877 15 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 15 A C 2.312 179.898 177.584 0.004 0.000 1.186 15 A CA 1.464 53.499 52.037 -0.002 0.000 0.620 15 A CB -0.889 18.104 19.000 -0.013 0.000 0.822 15 A HN 0.340 nan 8.150 nan 0.000 0.443 16 V N -0.101 119.817 119.914 0.007 0.000 2.343 16 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 16 V C 2.797 178.900 176.094 0.016 0.000 1.051 16 V CA 1.958 64.263 62.300 0.008 0.000 1.036 16 V CB -1.376 30.449 31.823 0.004 0.000 0.654 16 V HN 0.617 nan 8.190 nan 0.000 0.451 17 G N -0.565 108.251 108.800 0.026 0.000 2.408 17 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 17 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 17 G C 1.753 176.676 174.900 0.039 0.000 1.150 17 G CA 0.999 46.122 45.100 0.039 0.000 0.776 17 G HN 0.596 nan 8.290 nan 0.000 0.542 18 A N 0.908 123.748 122.820 0.034 0.000 1.873 18 A HA 0.197 4.517 4.320 -0.000 0.000 0.215 18 A C 2.711 180.308 177.584 0.022 0.000 1.186 18 A CA 2.009 54.062 52.037 0.027 0.000 0.616 18 A CB -1.063 17.944 19.000 0.012 0.000 0.823 18 A HN 0.494 nan 8.150 nan 0.000 0.442 19 G N -1.072 107.737 108.800 0.015 0.000 2.418 19 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.217 19 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.217 19 G C 1.556 176.466 174.900 0.017 0.000 1.158 19 G CA 1.662 46.770 45.100 0.013 0.000 0.771 19 G HN 0.429 nan 8.290 nan 0.000 0.545 20 T N 1.618 116.183 114.554 0.019 0.000 2.746 20 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 20 T C 2.800 177.515 174.700 0.025 0.000 1.039 20 T CA 1.399 63.511 62.100 0.020 0.000 1.142 20 T CB -0.330 68.549 68.868 0.020 0.000 0.866 20 T HN 0.369 nan 8.240 nan 0.000 0.444 21 A N 1.691 124.530 122.820 0.031 0.000 1.972 21 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 21 A C 2.152 179.757 177.584 0.035 0.000 1.169 21 A CA 1.185 53.245 52.037 0.038 0.000 0.635 21 A CB -0.515 18.513 19.000 0.046 0.000 0.810 21 A HN 0.311 nan 8.150 nan 0.000 0.446 22 M N -0.334 119.283 119.600 0.029 0.000 2.557 22 M HA 0.079 4.558 4.480 -0.000 0.000 0.259 22 M C 1.722 178.034 176.300 0.020 0.000 1.086 22 M CA 0.562 55.877 55.300 0.025 0.000 1.096 22 M CB -1.169 31.445 32.600 0.022 0.000 1.424 22 M HN 0.429 nan 8.290 nan 0.000 0.488 23 I N 0.260 120.842 120.570 0.019 0.000 2.530 23 I HA -0.245 3.925 4.170 -0.000 0.000 0.257 23 I C 2.354 178.480 176.117 0.015 0.000 1.179 23 I CA 0.831 62.140 61.300 0.015 0.000 1.440 23 I CB -0.560 37.449 38.000 0.015 0.000 1.087 23 I HN 0.208 nan 8.210 nan 0.000 0.440 24 A N 1.010 123.841 122.820 0.019 0.000 2.070 24 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 24 A C 2.404 179.992 177.584 0.007 0.000 1.159 24 A CA 1.577 53.624 52.037 0.017 0.000 0.656 24 A CB -1.163 17.854 19.000 0.029 0.000 0.800 24 A HN 0.471 nan 8.150 nan 0.000 0.453 25 G N 0.103 108.906 108.800 0.006 0.000 2.498 25 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 25 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 25 G C 1.384 176.285 174.900 0.000 0.000 1.119 25 G CA 0.950 46.050 45.100 0.000 0.000 0.766 25 G HN 0.533 nan 8.290 nan 0.000 0.552 26 I N 1.254 121.826 120.570 0.003 0.000 2.151 26 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 26 I C 3.063 179.181 176.117 0.001 0.000 1.080 26 I CA 1.124 62.426 61.300 0.004 0.000 1.339 26 I CB -0.561 37.442 38.000 0.005 0.000 1.039 26 I HN 0.251 nan 8.210 nan 0.000 0.409 27 G N 1.695 110.494 108.800 -0.002 0.000 2.552 27 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 27 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 27 G C -0.557 174.339 174.900 -0.006 0.000 1.240 27 G CA 0.892 45.989 45.100 -0.005 0.000 0.796 27 G HN 0.298 nan 8.290 nan 0.000 0.568 28 P HA -0.048 nan 4.420 nan 0.000 0.217 28 P C 2.067 179.367 177.300 0.001 0.000 1.148 28 P CA 1.680 64.772 63.100 -0.013 0.000 0.828 28 P CB -0.441 31.242 31.700 -0.028 0.000 0.783 29 G N -0.275 108.527 108.800 0.003 0.000 2.421 29 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.216 29 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.216 29 G C 1.618 176.531 174.900 0.021 0.000 1.171 29 G CA 0.861 45.967 45.100 0.010 0.000 0.775 29 G HN 0.150 nan 8.290 nan 0.000 0.543 30 V N 1.514 121.440 119.914 0.020 0.000 2.237 30 V HA -0.058 4.062 4.120 -0.000 0.000 0.245 30 V C 3.164 179.291 176.094 0.054 0.000 1.046 30 V CA 2.161 64.480 62.300 0.030 0.000 1.007 30 V CB -1.197 30.634 31.823 0.014 0.000 0.638 30 V HN 0.440 nan 8.190 nan 0.000 0.445 31 G N -1.155 107.667 108.800 0.037 0.000 2.418 31 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 31 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 31 G C 1.509 176.470 174.900 0.102 0.000 1.158 31 G CA 0.815 45.948 45.100 0.055 0.000 0.771 31 G HN 0.564 nan 8.290 nan 0.000 0.545 32 Q N -0.000 119.836 119.800 0.061 0.000 2.167 32 Q HA 0.032 4.372 4.340 -0.000 0.000 0.202 32 Q C 2.803 178.836 176.000 0.054 0.000 0.970 32 Q CA 0.829 56.662 55.803 0.051 0.000 0.855 32 Q CB -0.248 28.503 28.738 0.022 0.000 0.911 32 Q HN 0.455 nan 8.270 nan 0.000 0.438 33 G N 0.176 109.013 108.800 0.061 0.000 2.418 33 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 33 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 33 G C 1.177 176.115 174.900 0.063 0.000 1.158 33 G CA 0.710 45.840 45.100 0.050 0.000 0.771 33 G HN 0.391 nan 8.290 nan 0.000 0.545 34 Y N 1.974 122.271 120.300 -0.005 0.000 2.145 34 Y HA 0.010 4.560 4.550 -0.000 0.000 0.286 34 Y C 2.904 178.801 175.900 -0.004 0.000 1.145 34 Y CA 1.555 59.652 58.100 -0.004 0.000 1.148 34 Y CB -0.365 38.093 38.460 -0.004 0.000 0.981 34 Y HN 0.239 nan 8.280 nan 0.000 0.507 35 A N 0.587 123.447 122.820 0.067 0.000 1.940 35 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 35 A C 2.392 179.918 177.584 -0.096 0.000 1.176 35 A CA 1.883 53.907 52.037 -0.021 0.000 0.631 35 A CB -1.476 17.559 19.000 0.059 0.000 0.814 35 A HN 0.640 nan 8.150 nan 0.000 0.446 36 A N -0.522 122.260 122.820 -0.064 0.000 1.930 36 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 36 A C 2.394 179.918 177.584 -0.100 0.000 1.175 36 A CA 1.811 53.810 52.037 -0.062 0.000 0.627 36 A CB -1.307 17.674 19.000 -0.032 0.000 0.815 36 A HN 0.706 nan 8.150 nan 0.000 0.443 37 G N -0.197 108.513 108.800 -0.149 0.000 2.418 37 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 37 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 37 G C 1.589 176.367 174.900 -0.203 0.000 1.158 37 G CA 1.020 46.019 45.100 -0.168 0.000 0.771 37 G HN 0.397 nan 8.290 nan 0.000 0.545 38 K N 0.960 121.179 120.400 -0.301 0.000 2.097 38 K HA 0.131 4.451 4.320 -0.000 0.000 0.205 38 K C 2.803 179.323 176.600 -0.133 0.000 1.050 38 K CA 1.052 57.190 56.287 -0.249 0.000 0.938 38 K CB -0.665 31.648 32.500 -0.312 0.000 0.718 38 K HN 0.271 nan 8.250 nan 0.000 0.442 39 A N 1.086 123.840 122.820 -0.109 0.000 1.930 39 A HA -0.092 4.228 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 1.299 53.297 52.037 -0.066 0.000 0.627 39 A CB -0.584 18.386 19.000 -0.050 0.000 0.815 39 A HN 0.042 nan 8.150 nan 0.000 0.443 40 V N 0.096 119.972 119.914 -0.063 0.000 2.295 40 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 40 V C 2.534 178.600 176.094 -0.047 0.000 1.049 40 V CA 2.334 64.604 62.300 -0.049 0.000 1.024 40 V CB -0.643 31.150 31.823 -0.050 0.000 0.648 40 V HN 0.795 nan 8.190 nan 0.000 0.447 41 E N -0.300 119.865 120.200 -0.060 0.000 2.153 41 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 41 E C 2.250 178.827 176.600 -0.039 0.000 0.988 41 E CA 1.470 57.840 56.400 -0.050 0.000 0.811 41 E CB -0.015 29.647 29.700 -0.063 0.000 0.746 41 E HN 0.571 nan 8.360 nan 0.000 0.466 42 S N -0.190 115.485 115.700 -0.042 0.000 2.406 42 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 42 S C 2.010 176.596 174.600 -0.024 0.000 1.030 42 S CA 0.853 59.035 58.200 -0.031 0.000 0.958 42 S CB 0.311 63.492 63.200 -0.032 0.000 0.811 42 S HN 0.421 nan 8.310 nan 0.000 0.489 43 V N 0.143 120.042 119.914 -0.025 0.000 2.809 43 V HA 0.151 4.271 4.120 -0.000 0.000 0.256 43 V C 2.127 178.211 176.094 -0.017 0.000 1.080 43 V CA 1.190 63.479 62.300 -0.019 0.000 1.102 43 V CB -1.222 30.589 31.823 -0.019 0.000 0.705 43 V HN 0.364 nan 8.190 nan 0.000 0.475 44 A N 0.800 123.609 122.820 -0.019 0.000 1.872 44 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 44 A C 2.503 180.079 177.584 -0.013 0.000 1.187 44 A CA 1.732 53.759 52.037 -0.016 0.000 0.614 44 A CB -0.603 18.387 19.000 -0.018 0.000 0.826 44 A HN 0.502 nan 8.150 nan 0.000 0.442 45 R N -0.801 119.690 120.500 -0.014 0.000 2.115 45 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 45 R C 0.108 176.402 176.300 -0.010 0.000 1.100 45 R CA 1.186 57.279 56.100 -0.012 0.000 0.980 45 R CB -0.000 30.292 30.300 -0.012 0.000 0.875 45 R HN 0.591 nan 8.270 nan 0.000 0.445 46 Q N -0.831 118.962 119.800 -0.011 0.000 3.300 46 Q HA 0.190 4.530 4.340 -0.000 0.000 0.271 46 Q C -2.282 173.713 176.000 -0.009 0.000 0.926 46 Q CA -1.573 54.225 55.803 -0.009 0.000 0.788 46 Q CB 2.080 30.813 28.738 -0.009 0.000 1.385 46 Q HN 0.137 nan 8.270 nan 0.000 0.424 47 P HA -0.189 nan 4.420 nan 0.000 0.218 47 P C 0.572 177.868 177.300 -0.007 0.000 1.148 47 P CA 1.301 64.396 63.100 -0.008 0.000 0.822 47 P CB 0.448 32.143 31.700 -0.007 0.000 0.784 48 E N -0.736 119.461 120.200 -0.006 0.000 2.427 48 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 48 E C 1.619 178.216 176.600 -0.005 0.000 1.028 48 E CA 0.701 57.097 56.400 -0.005 0.000 0.864 48 E CB -0.766 28.932 29.700 -0.004 0.000 0.813 48 E HN 0.172 nan 8.360 nan 0.000 0.514 49 A N 0.472 123.288 122.820 -0.006 0.000 2.415 49 A HA 0.097 4.417 4.320 -0.000 0.000 0.248 49 A C 1.647 179.227 177.584 -0.007 0.000 1.299 49 A CA -0.114 51.919 52.037 -0.006 0.000 0.899 49 A CB -0.269 18.727 19.000 -0.006 0.000 0.997 49 A HN 0.066 nan 8.150 nan 0.000 0.506 50 K N 0.222 120.618 120.400 -0.008 0.000 2.063 50 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 50 K C 1.961 178.556 176.600 -0.008 0.000 1.048 50 K CA 1.662 57.943 56.287 -0.009 0.000 0.928 50 K CB -0.419 32.076 32.500 -0.008 0.000 0.713 50 K HN 0.414 nan 8.250 nan 0.000 0.442 51 G N 1.044 109.840 108.800 -0.006 0.000 2.459 51 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 51 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 51 G C 1.078 175.975 174.900 -0.005 0.000 1.183 51 G CA 1.218 46.315 45.100 -0.005 0.000 0.776 51 G HN 0.336 nan 8.290 nan 0.000 0.552 52 D N 0.342 120.739 120.400 -0.004 0.000 2.178 52 D HA -0.030 4.610 4.640 -0.000 0.000 0.202 52 D C 2.546 178.843 176.300 -0.005 0.000 0.974 52 D CA 0.321 54.319 54.000 -0.004 0.000 0.841 52 D CB -0.113 40.685 40.800 -0.003 0.000 0.953 52 D HN 0.370 nan 8.370 nan 0.000 0.478 53 I N 0.435 121.001 120.570 -0.008 0.000 2.179 53 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 53 I C 2.323 178.433 176.117 -0.011 0.000 1.088 53 I CA 0.828 62.121 61.300 -0.011 0.000 1.357 53 I CB -0.018 37.973 38.000 -0.015 0.000 1.051 53 I HN -0.038 nan 8.210 nan 0.000 0.409 54 I N 0.106 120.670 120.570 -0.010 0.000 2.406 54 I HA -0.222 3.948 4.170 -0.000 0.000 0.249 54 I C 2.725 178.838 176.117 -0.007 0.000 1.122 54 I CA 1.347 62.641 61.300 -0.010 0.000 1.431 54 I CB -0.227 37.767 38.000 -0.009 0.000 1.087 54 I HN 0.299 nan 8.210 nan 0.000 0.424 55 S N -0.300 115.398 115.700 -0.005 0.000 2.387 55 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 55 S C 1.939 176.538 174.600 -0.001 0.000 1.026 55 S CA 1.594 59.793 58.200 -0.003 0.000 0.972 55 S CB -0.651 62.548 63.200 -0.002 0.000 0.814 55 S HN 0.319 nan 8.310 nan 0.000 0.477 56 T N 2.149 116.703 114.554 -0.001 0.000 2.857 56 T HA 0.106 4.456 4.350 -0.000 0.000 0.266 56 T C 1.709 176.411 174.700 0.002 0.000 1.048 56 T CA 1.333 63.434 62.100 0.002 0.000 1.139 56 T CB -0.361 68.508 68.868 0.002 0.000 0.874 56 T HN 0.457 nan 8.240 nan 0.000 0.455 57 M N 0.927 120.526 119.600 -0.002 0.000 2.117 57 M HA -0.096 4.383 4.480 -0.000 0.000 0.262 57 M C 2.103 178.403 176.300 0.000 0.000 1.065 57 M CA 1.576 56.874 55.300 -0.003 0.000 1.114 57 M CB -0.248 32.346 32.600 -0.011 0.000 1.361 57 M HN 0.077 nan 8.290 nan 0.000 0.408 58 V N 0.800 120.712 119.914 -0.002 0.000 2.358 58 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 58 V C 2.409 178.502 176.094 -0.001 0.000 1.047 58 V CA 1.530 63.829 62.300 -0.002 0.000 1.035 58 V CB -0.668 31.153 31.823 -0.003 0.000 0.658 58 V HN 0.561 nan 8.190 nan 0.000 0.452 59 L N 0.319 121.543 121.223 0.001 0.000 1.994 59 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 59 L C 2.439 179.311 176.870 0.004 0.000 1.071 59 L CA 2.261 57.103 54.840 0.002 0.000 0.745 59 L CB -0.983 41.079 42.059 0.004 0.000 0.892 59 L HN 0.445 nan 8.230 nan 0.000 0.431 60 G N -1.271 107.534 108.800 0.008 0.000 2.422 60 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 60 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 60 G C 1.407 176.314 174.900 0.011 0.000 1.146 60 G CA 0.445 45.553 45.100 0.013 0.000 0.769 60 G HN 0.471 nan 8.290 nan 0.000 0.547 61 Q N 0.017 119.822 119.800 0.008 0.000 2.119 61 Q HA 0.058 4.398 4.340 -0.000 0.000 0.201 61 Q C 3.032 179.026 176.000 -0.009 0.000 0.972 61 Q CA 1.015 56.820 55.803 0.004 0.000 0.847 61 Q CB -0.214 28.526 28.738 0.003 0.000 0.903 61 Q HN 0.477 nan 8.270 nan 0.000 0.433 62 A N 0.352 123.166 122.820 -0.010 0.000 1.902 62 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 62 A C 2.312 179.879 177.584 -0.028 0.000 1.181 62 A CA 1.391 53.417 52.037 -0.018 0.000 0.623 62 A CB -0.766 18.227 19.000 -0.011 0.000 0.818 62 A HN 0.217 nan 8.150 nan 0.000 0.443 63 V N -0.184 119.720 119.914 -0.018 0.000 2.332 63 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 63 V C 2.963 179.033 176.094 -0.039 0.000 1.055 63 V CA 1.976 64.263 62.300 -0.021 0.000 1.038 63 V CB -1.120 30.700 31.823 -0.004 0.000 0.651 63 V HN 0.614 nan 8.190 nan 0.000 0.450 64 A N -0.397 122.406 122.820 -0.029 0.000 2.172 64 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 64 A C 2.106 179.653 177.584 -0.062 0.000 1.154 64 A CA 1.568 53.585 52.037 -0.034 0.000 0.701 64 A CB -0.386 18.608 19.000 -0.010 0.000 0.789 64 A HN 0.581 nan 8.150 nan 0.000 0.465 65 E N 0.568 120.724 120.200 -0.073 0.000 2.285 65 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 65 E C 2.043 178.537 176.600 -0.176 0.000 0.997 65 E CA 1.178 57.522 56.400 -0.093 0.000 0.845 65 E CB -0.277 29.383 29.700 -0.068 0.000 0.782 65 E HN 0.649 nan 8.360 nan 0.000 0.491 66 S N -0.650 114.904 115.700 -0.244 0.000 2.370 66 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 66 S C 2.183 176.226 174.600 -0.929 0.000 1.033 66 S CA 1.851 59.749 58.200 -0.505 0.000 1.011 66 S CB -1.346 61.594 63.200 -0.433 0.000 0.852 66 S HN 0.436 nan 8.310 nan 0.000 0.457 67 T N -1.362 112.831 114.554 -0.602 0.000 2.995 67 T HA 0.187 4.537 4.350 -0.000 0.000 0.269 67 T C 1.965 176.556 174.700 -0.181 0.000 1.091 67 T CA 0.982 62.846 62.100 -0.394 0.000 1.128 67 T CB -1.082 67.743 68.868 -0.072 0.000 0.891 67 T HN 0.495 nan 8.240 nan 0.000 0.492 68 G N 2.015 110.716 108.800 -0.164 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 1.453 176.311 174.900 -0.069 0.000 1.158 68 G CA 0.664 45.716 45.100 -0.081 0.000 0.771 68 G HN 0.454 nan 8.290 nan 0.000 0.545 69 I N 0.263 120.751 120.570 -0.136 0.000 2.315 69 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 69 I C 2.511 178.663 176.117 0.059 0.000 1.117 69 I CA 0.546 61.809 61.300 -0.062 0.000 1.404 69 I CB -1.241 36.704 38.000 -0.091 0.000 1.071 69 I HN 0.140 nan 8.210 nan 0.000 0.419 70 Y N 1.215 121.522 120.300 0.012 0.000 2.145 70 Y HA -0.142 4.408 4.550 -0.000 0.000 0.286 70 Y C 3.011 178.920 175.900 0.014 0.000 1.145 70 Y CA 0.811 58.918 58.100 0.011 0.000 1.148 70 Y CB -1.459 37.007 38.460 0.010 0.000 0.981 70 Y HN 0.095 nan 8.280 nan 0.000 0.507 71 S N -0.013 115.788 115.700 0.169 0.000 2.368 71 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 71 S C 2.104 176.750 174.600 0.077 0.000 1.030 71 S CA 1.137 59.398 58.200 0.102 0.000 0.999 71 S CB -0.666 62.575 63.200 0.068 0.000 0.844 71 S HN 0.340 nan 8.310 nan 0.000 0.459 72 L N 1.699 122.962 121.223 0.067 0.000 2.046 72 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 72 L C 2.115 179.027 176.870 0.071 0.000 1.077 72 L CA 1.577 56.452 54.840 0.059 0.000 0.747 72 L CB -0.688 41.398 42.059 0.045 0.000 0.896 72 L HN 0.125 nan 8.230 nan 0.000 0.432 73 V N -0.372 119.593 119.914 0.085 0.000 2.358 73 V HA -0.252 3.867 4.120 -0.000 0.000 0.246 73 V C 2.511 178.643 176.094 0.063 0.000 1.047 73 V CA 1.427 63.775 62.300 0.079 0.000 1.035 73 V CB -0.509 31.370 31.823 0.093 0.000 0.658 73 V HN 0.357 nan 8.190 nan 0.000 0.452 74 I N 0.653 121.261 120.570 0.063 0.000 2.226 74 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 74 I C 2.665 178.807 176.117 0.041 0.000 1.100 74 I CA 1.961 63.287 61.300 0.044 0.000 1.374 74 I CB -1.560 36.471 38.000 0.051 0.000 1.057 74 I HN 0.312 nan 8.210 nan 0.000 0.413 75 A N 0.585 123.435 122.820 0.049 0.000 1.930 75 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 75 A C 2.360 179.967 177.584 0.039 0.000 1.175 75 A CA 1.126 53.186 52.037 0.038 0.000 0.627 75 A CB -0.695 18.328 19.000 0.039 0.000 0.815 75 A HN 0.407 nan 8.150 nan 0.000 0.443 76 L N -0.792 120.476 121.223 0.075 0.000 2.240 76 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 76 L C 2.306 179.251 176.870 0.125 0.000 1.106 76 L CA 0.547 55.473 54.840 0.143 0.000 0.793 76 L CB -0.349 41.812 42.059 0.171 0.000 0.927 76 L HN 0.360 nan 8.230 nan 0.000 0.446 77 I N -0.265 120.342 120.570 0.062 0.000 2.202 77 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 77 I C 2.331 178.444 176.117 -0.007 0.000 1.091 77 I CA 1.324 62.638 61.300 0.024 0.000 1.368 77 I CB -0.122 37.869 38.000 -0.014 0.000 1.058 77 I HN 0.187 nan 8.210 nan 0.000 0.410 78 L N 0.075 121.292 121.223 -0.010 0.000 2.131 78 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 78 L C 2.339 179.183 176.870 -0.044 0.000 1.092 78 L CA 1.171 56.005 54.840 -0.009 0.000 0.759 78 L CB -0.337 41.741 42.059 0.032 0.000 0.903 78 L HN 0.296 nan 8.230 nan 0.000 0.435 79 L N -2.454 118.705 121.223 -0.107 0.000 2.202 79 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 79 L C 1.578 178.224 176.870 -0.373 0.000 1.083 79 L CA 1.148 55.804 54.840 -0.306 0.000 0.790 79 L CB -0.132 41.608 42.059 -0.532 0.000 0.942 79 L HN 0.245 nan 8.230 nan 0.000 0.452 80 Y N -1.434 118.868 120.300 0.002 0.000 2.448 80 Y HA 0.401 4.951 4.550 -0.000 0.000 0.257 80 Y C 1.014 176.908 175.900 -0.009 0.000 1.089 80 Y CA -0.076 58.024 58.100 -0.001 0.000 1.245 80 Y CB 0.885 39.344 38.460 -0.000 0.000 1.282 80 Y HN -0.015 nan 8.280 nan 0.000 0.529 81 A N 0.573 123.458 122.820 0.109 0.000 3.045 81 A HA 0.152 4.472 4.320 -0.000 0.000 0.244 81 A C -0.675 176.897 177.584 -0.019 0.000 0.917 81 A CA -0.511 51.552 52.037 0.044 0.000 1.075 81 A CB -0.360 18.661 19.000 0.035 0.000 1.202 81 A HN 0.202 nan 8.150 nan 0.000 0.486 82 N N 1.715 120.402 118.700 -0.021 0.000 2.440 82 N HA 0.079 4.819 4.740 -0.000 0.000 0.265 82 N C -1.757 173.680 175.510 -0.122 0.000 1.239 82 N CA -0.475 52.535 53.050 -0.067 0.000 0.909 82 N CB 1.280 39.768 38.487 0.002 0.000 1.066 82 N HN 0.154 nan 8.380 nan 0.000 0.474 83 P HA 0.111 nan 4.420 nan 0.000 0.251 83 P C 0.592 177.729 177.300 -0.271 0.000 1.223 83 P CA 0.551 63.461 63.100 -0.317 0.000 0.796 83 P CB 0.107 31.535 31.700 -0.454 0.000 1.068 84 F N 0.136 120.091 119.950 0.009 0.000 2.317 84 F HA -0.078 4.449 4.527 0.000 0.000 0.293 84 F C 2.388 178.195 175.800 0.011 0.000 1.085 84 F CA 0.450 58.456 58.000 0.008 0.000 1.390 84 F CB -0.906 38.098 39.000 0.008 0.000 1.077 84 F HN -0.284 nan 8.300 nan 0.000 0.517 85 V N -1.229 118.792 119.914 0.178 0.000 2.469 85 V HA -0.160 3.960 4.120 -0.000 0.000 0.251 85 V C 2.166 178.307 176.094 0.077 0.000 1.064 85 V CA 2.115 64.481 62.300 0.110 0.000 1.066 85 V CB -1.792 30.076 31.823 0.076 0.000 0.667 85 V HN 0.336 nan 8.190 nan 0.000 0.461 86 G N 0.100 108.935 108.800 0.059 0.000 2.511 86 G HA2 0.004 3.964 3.960 -0.000 0.000 0.217 86 G HA3 0.004 3.964 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 0.705 45.828 45.100 0.039 0.000 0.792 86 G HN 0.551 nan 8.290 nan 0.000 0.539 87 L N 0.208 121.474 121.223 0.071 0.000 2.492 87 L HA 0.272 4.612 4.340 -0.000 0.000 0.223 87 L C 0.687 177.595 176.870 0.063 0.000 1.132 87 L CA -0.190 54.694 54.840 0.072 0.000 0.850 87 L CB -0.176 41.950 42.059 0.111 0.000 0.966 87 L HN 0.079 nan 8.230 nan 0.000 0.454 88 L N 1.011 122.273 121.223 0.066 0.000 2.361 88 L HA 0.341 4.681 4.340 -0.000 0.000 0.278 88 L C 1.067 177.958 176.870 0.036 0.000 1.113 88 L CA 0.127 54.997 54.840 0.050 0.000 0.849 88 L CB 0.035 42.127 42.059 0.056 0.000 1.155 88 L HN 0.263 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