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_U 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 2 D N 2.197 122.642 120.400 0.076 0.000 2.383 2 D HA 0.269 4.909 4.640 -0.000 0.000 0.248 2 D C 0.514 176.869 176.300 0.092 0.000 1.170 2 D CA -0.484 53.566 54.000 0.082 0.000 0.977 2 D CB 0.764 41.620 40.800 0.093 0.000 1.120 2 D HN 0.688 nan 8.370 nan 0.000 0.481 3 M N 0.513 120.155 119.600 0.070 0.000 2.288 3 M HA 0.084 4.564 4.480 -0.000 0.000 0.266 3 M C 1.442 177.792 176.300 0.083 0.000 1.072 3 M CA 0.887 56.224 55.300 0.061 0.000 1.132 3 M CB -0.647 31.979 32.600 0.042 0.000 1.386 3 M HN 0.510 nan 8.290 nan 0.000 0.432 4 L N -0.459 120.818 121.223 0.091 0.000 2.093 4 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 4 L C 2.141 179.100 176.870 0.148 0.000 1.085 4 L CA 1.856 56.748 54.840 0.086 0.000 0.755 4 L CB -1.067 41.022 42.059 0.051 0.000 0.904 4 L HN 0.460 nan 8.230 nan 0.000 0.435 5 F N -0.408 119.542 119.950 -0.001 0.000 2.134 5 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 5 F C 2.310 178.106 175.800 -0.006 0.000 1.097 5 F CA 0.916 58.913 58.000 -0.004 0.000 1.264 5 F CB 0.014 39.011 39.000 -0.005 0.000 1.001 5 F HN 0.227 nan 8.300 nan 0.000 0.479 6 A N 0.556 123.487 122.820 0.185 0.000 1.858 6 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 6 A C 2.112 179.742 177.584 0.077 0.000 1.190 6 A CA 1.940 54.009 52.037 0.054 0.000 0.617 6 A CB -0.700 18.308 19.000 0.014 0.000 0.827 6 A HN 0.392 nan 8.150 nan 0.000 0.443 7 K N -0.972 119.481 120.400 0.087 0.000 2.026 7 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 7 K C 2.165 178.812 176.600 0.080 0.000 1.048 7 K CA 1.742 58.075 56.287 0.075 0.000 0.929 7 K CB -0.536 32.002 32.500 0.064 0.000 0.713 7 K HN 0.481 nan 8.250 nan 0.000 0.439 8 T N 1.218 115.833 114.554 0.102 0.000 2.665 8 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 8 T C 1.970 176.727 174.700 0.095 0.000 1.035 8 T CA 1.784 63.936 62.100 0.087 0.000 1.151 8 T CB -0.337 68.576 68.868 0.075 0.000 0.862 8 T HN 0.235 nan 8.240 nan 0.000 0.438 9 V N 0.551 120.550 119.914 0.142 0.000 2.548 9 V HA -0.031 4.089 4.120 -0.000 0.000 0.249 9 V C 2.288 178.397 176.094 0.025 0.000 1.055 9 V CA 1.234 63.591 62.300 0.095 0.000 1.065 9 V CB -0.651 31.243 31.823 0.119 0.000 0.681 9 V HN 0.338 nan 8.190 nan 0.000 0.462 10 V N 0.312 120.235 119.914 0.015 0.000 2.358 10 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 10 V C 2.563 178.678 176.094 0.034 0.000 1.047 10 V CA 2.467 64.756 62.300 -0.019 0.000 1.035 10 V CB -0.388 31.439 31.823 0.006 0.000 0.658 10 V HN 0.543 nan 8.190 nan 0.000 0.452 11 L N -0.241 121.015 121.223 0.055 0.000 2.109 11 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 11 L C 2.726 179.616 176.870 0.033 0.000 1.086 11 L CA 1.337 56.209 54.840 0.054 0.000 0.760 11 L CB -0.823 41.260 42.059 0.041 0.000 0.910 11 L HN 0.345 nan 8.230 nan 0.000 0.437 12 A N 0.371 123.207 122.820 0.026 0.000 1.908 12 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 12 A C 2.530 180.121 177.584 0.013 0.000 1.181 12 A CA 1.931 53.978 52.037 0.017 0.000 0.627 12 A CB -0.711 18.302 19.000 0.021 0.000 0.818 12 A HN 0.403 nan 8.150 nan 0.000 0.445 13 A N -0.805 122.018 122.820 0.005 0.000 1.930 13 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 13 A C 2.420 180.016 177.584 0.020 0.000 1.175 13 A CA 1.939 53.972 52.037 -0.007 0.000 0.627 13 A CB -0.779 18.189 19.000 -0.053 0.000 0.815 13 A HN 0.449 nan 8.150 nan 0.000 0.443 14 S N -0.055 115.676 115.700 0.052 0.000 2.368 14 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 14 S C 2.315 176.945 174.600 0.050 0.000 1.030 14 S CA 1.180 59.438 58.200 0.096 0.000 0.999 14 S CB -0.458 62.826 63.200 0.139 0.000 0.844 14 S HN 0.797 nan 8.310 nan 0.000 0.459 15 A N 1.165 123.999 122.820 0.024 0.000 1.883 15 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 15 A C 2.347 179.938 177.584 0.012 0.000 1.186 15 A CA 1.665 53.706 52.037 0.006 0.000 0.624 15 A CB -0.967 18.031 19.000 -0.003 0.000 0.822 15 A HN 0.347 nan 8.150 nan 0.000 0.444 16 V N -0.082 119.841 119.914 0.014 0.000 2.343 16 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 16 V C 2.815 178.922 176.094 0.021 0.000 1.051 16 V CA 1.969 64.278 62.300 0.014 0.000 1.036 16 V CB -1.479 30.350 31.823 0.010 0.000 0.654 16 V HN 0.623 nan 8.190 nan 0.000 0.451 17 G N -0.451 108.368 108.800 0.032 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 1.776 176.702 174.900 0.043 0.000 1.158 17 G CA 1.082 46.209 45.100 0.044 0.000 0.771 17 G HN 0.604 nan 8.290 nan 0.000 0.545 18 A N 0.931 123.775 122.820 0.039 0.000 1.877 18 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 18 A C 2.740 180.340 177.584 0.027 0.000 1.186 18 A CA 2.162 54.218 52.037 0.032 0.000 0.620 18 A CB -1.178 17.834 19.000 0.019 0.000 0.822 18 A HN 0.548 nan 8.150 nan 0.000 0.443 19 G N -1.166 107.646 108.800 0.020 0.000 2.422 19 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 19 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 19 G C 1.551 176.463 174.900 0.020 0.000 1.146 19 G CA 1.683 46.794 45.100 0.018 0.000 0.769 19 G HN 0.449 nan 8.290 nan 0.000 0.547 20 T N 1.739 116.306 114.554 0.022 0.000 2.746 20 T HA 0.025 4.375 4.350 -0.000 0.000 0.267 20 T C 2.818 177.535 174.700 0.027 0.000 1.039 20 T CA 1.408 63.521 62.100 0.022 0.000 1.142 20 T CB -0.385 68.496 68.868 0.022 0.000 0.866 20 T HN 0.371 nan 8.240 nan 0.000 0.444 21 A N 2.028 124.868 122.820 0.034 0.000 1.940 21 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 21 A C 2.211 179.817 177.584 0.037 0.000 1.176 21 A CA 1.353 53.414 52.037 0.040 0.000 0.631 21 A CB -0.602 18.427 19.000 0.049 0.000 0.814 21 A HN 0.334 nan 8.150 nan 0.000 0.446 22 M N -0.533 119.086 119.600 0.031 0.000 2.549 22 M HA 0.034 4.514 4.480 -0.000 0.000 0.260 22 M C 1.774 178.086 176.300 0.020 0.000 1.076 22 M CA 0.736 56.052 55.300 0.026 0.000 1.090 22 M CB -1.137 31.477 32.600 0.024 0.000 1.418 22 M HN 0.436 nan 8.290 nan 0.000 0.486 23 I N 0.400 120.982 120.570 0.020 0.000 2.454 23 I HA -0.239 3.931 4.170 -0.000 0.000 0.254 23 I C 2.504 178.630 176.117 0.014 0.000 1.156 23 I CA 0.884 62.194 61.300 0.016 0.000 1.433 23 I CB -0.567 37.442 38.000 0.015 0.000 1.082 23 I HN 0.226 nan 8.210 nan 0.000 0.432 24 A N 1.078 123.909 122.820 0.019 0.000 2.032 24 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 24 A C 2.406 179.992 177.584 0.004 0.000 1.165 24 A CA 1.795 53.841 52.037 0.016 0.000 0.645 24 A CB -1.386 17.630 19.000 0.027 0.000 0.807 24 A HN 0.488 nan 8.150 nan 0.000 0.453 25 G N -0.133 108.669 108.800 0.004 0.000 2.527 25 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 25 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 25 G C 1.350 176.249 174.900 -0.002 0.000 1.117 25 G CA 0.940 46.038 45.100 -0.002 0.000 0.759 25 G HN 0.556 nan 8.290 nan 0.000 0.556 26 I N 1.107 121.678 120.570 0.002 0.000 2.226 26 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 26 I C 3.045 179.161 176.117 -0.000 0.000 1.100 26 I CA 1.039 62.340 61.300 0.002 0.000 1.374 26 I CB -0.438 37.565 38.000 0.004 0.000 1.057 26 I HN 0.239 nan 8.210 nan 0.000 0.413 27 G N 1.568 110.366 108.800 -0.004 0.000 2.453 27 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 27 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 27 G C -0.515 174.380 174.900 -0.009 0.000 1.201 27 G CA 0.737 45.832 45.100 -0.008 0.000 0.784 27 G HN 0.285 nan 8.290 nan 0.000 0.545 28 P HA -0.079 nan 4.420 nan 0.000 0.216 28 P C 2.118 179.417 177.300 -0.001 0.000 1.150 28 P CA 1.801 64.892 63.100 -0.015 0.000 0.843 28 P CB -0.448 31.234 31.700 -0.029 0.000 0.787 29 G N -0.515 108.286 108.800 0.001 0.000 2.418 29 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 29 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 29 G C 1.609 176.521 174.900 0.020 0.000 1.158 29 G CA 0.834 45.939 45.100 0.009 0.000 0.771 29 G HN 0.159 nan 8.290 nan 0.000 0.545 30 V N 1.419 121.345 119.914 0.019 0.000 2.244 30 V HA -0.038 4.082 4.120 -0.000 0.000 0.244 30 V C 3.143 179.268 176.094 0.052 0.000 1.042 30 V CA 2.130 64.448 62.300 0.029 0.000 1.006 30 V CB -1.150 30.681 31.823 0.013 0.000 0.641 30 V HN 0.429 nan 8.190 nan 0.000 0.446 31 G N -1.150 107.671 108.800 0.035 0.000 2.402 31 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 31 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 31 G C 1.503 176.462 174.900 0.098 0.000 1.162 31 G CA 0.706 45.837 45.100 0.052 0.000 0.777 31 G HN 0.558 nan 8.290 nan 0.000 0.539 32 Q N 0.027 119.862 119.800 0.058 0.000 2.167 32 Q HA 0.012 4.352 4.340 -0.000 0.000 0.202 32 Q C 2.790 178.823 176.000 0.054 0.000 0.970 32 Q CA 0.884 56.717 55.803 0.049 0.000 0.855 32 Q CB -0.235 28.515 28.738 0.021 0.000 0.911 32 Q HN 0.459 nan 8.270 nan 0.000 0.438 33 G N 0.089 108.926 108.800 0.061 0.000 2.408 33 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 33 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 33 G C 1.155 176.093 174.900 0.062 0.000 1.150 33 G CA 0.554 45.684 45.100 0.049 0.000 0.776 33 G HN 0.357 nan 8.290 nan 0.000 0.542 34 Y N 2.045 122.342 120.300 -0.005 0.000 2.097 34 Y HA -0.091 4.459 4.550 -0.000 0.000 0.282 34 Y C 2.950 178.847 175.900 -0.004 0.000 1.152 34 Y CA 1.842 59.940 58.100 -0.004 0.000 1.136 34 Y CB -0.477 37.980 38.460 -0.004 0.000 0.975 34 Y HN 0.241 nan 8.280 nan 0.000 0.498 35 A N 0.580 123.448 122.820 0.079 0.000 1.948 35 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 35 A C 2.407 179.939 177.584 -0.086 0.000 1.177 35 A CA 2.164 54.193 52.037 -0.012 0.000 0.636 35 A CB -1.577 17.461 19.000 0.063 0.000 0.815 35 A HN 0.674 nan 8.150 nan 0.000 0.449 36 A N -0.619 122.167 122.820 -0.056 0.000 1.933 36 A HA 0.148 4.468 4.320 -0.000 0.000 0.218 36 A C 2.403 179.930 177.584 -0.094 0.000 1.175 36 A CA 1.869 53.871 52.037 -0.058 0.000 0.628 36 A CB -1.317 17.666 19.000 -0.030 0.000 0.814 36 A HN 0.725 nan 8.150 nan 0.000 0.444 37 G N -0.124 108.592 108.800 -0.139 0.000 2.418 37 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 37 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 37 G C 1.578 176.358 174.900 -0.200 0.000 1.158 37 G CA 1.025 46.029 45.100 -0.161 0.000 0.771 37 G HN 0.396 nan 8.290 nan 0.000 0.545 38 K N 1.111 121.327 120.400 -0.306 0.000 2.097 38 K HA 0.064 4.384 4.320 -0.000 0.000 0.206 38 K C 2.813 179.333 176.600 -0.132 0.000 1.049 38 K CA 1.151 57.289 56.287 -0.248 0.000 0.933 38 K CB -0.858 31.460 32.500 -0.305 0.000 0.717 38 K HN 0.274 nan 8.250 nan 0.000 0.442 39 A N 1.105 123.861 122.820 -0.108 0.000 1.933 39 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 39 A C 2.542 180.093 177.584 -0.055 0.000 1.175 39 A CA 1.534 53.532 52.037 -0.064 0.000 0.628 39 A CB -0.643 18.327 19.000 -0.049 0.000 0.814 39 A HN 0.053 nan 8.150 nan 0.000 0.444 40 V N 0.010 119.887 119.914 -0.062 0.000 2.261 40 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 40 V C 2.542 178.608 176.094 -0.046 0.000 1.047 40 V CA 2.315 64.586 62.300 -0.048 0.000 1.015 40 V CB -0.712 31.081 31.823 -0.049 0.000 0.642 40 V HN 0.774 nan 8.190 nan 0.000 0.446 41 E N 0.063 120.228 120.200 -0.059 0.000 2.086 41 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 41 E C 2.277 178.854 176.600 -0.040 0.000 1.012 41 E CA 2.007 58.377 56.400 -0.051 0.000 0.812 41 E CB -0.099 29.560 29.700 -0.068 0.000 0.743 41 E HN 0.601 nan 8.360 nan 0.000 0.453 42 S N 0.019 115.693 115.700 -0.042 0.000 2.395 42 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 42 S C 2.133 176.719 174.600 -0.024 0.000 1.027 42 S CA 0.961 59.142 58.200 -0.031 0.000 0.965 42 S CB -0.045 63.137 63.200 -0.031 0.000 0.812 42 S HN 0.410 nan 8.310 nan 0.000 0.482 43 V N 1.080 120.979 119.914 -0.025 0.000 2.469 43 V HA -0.148 3.972 4.120 -0.000 0.000 0.251 43 V C 2.328 178.412 176.094 -0.017 0.000 1.064 43 V CA 1.468 63.757 62.300 -0.019 0.000 1.066 43 V CB -1.662 30.149 31.823 -0.019 0.000 0.667 43 V HN 0.413 nan 8.190 nan 0.000 0.461 44 A N 2.378 125.187 122.820 -0.019 0.000 1.845 44 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 44 A C 2.489 180.065 177.584 -0.013 0.000 1.195 44 A CA 2.349 54.376 52.037 -0.016 0.000 0.616 44 A CB -0.472 18.517 19.000 -0.018 0.000 0.832 44 A HN 0.772 nan 8.150 nan 0.000 0.443 45 R N -1.651 118.841 120.500 -0.014 0.000 2.206 45 R HA 0.181 4.521 4.340 -0.000 0.000 0.198 45 R C 0.048 176.343 176.300 -0.010 0.000 0.986 45 R CA 0.580 56.674 56.100 -0.011 0.000 1.029 45 R CB -0.029 30.264 30.300 -0.012 0.000 0.966 45 R HN 0.361 nan 8.270 nan 0.000 0.487 46 Q N 1.605 121.398 119.800 -0.011 0.000 2.721 46 Q HA 0.267 4.607 4.340 -0.000 0.000 0.257 46 Q C -2.062 173.933 176.000 -0.009 0.000 1.070 46 Q CA -2.020 53.777 55.803 -0.009 0.000 0.910 46 Q CB 1.961 30.694 28.738 -0.009 0.000 1.163 46 Q HN 0.170 nan 8.270 nan 0.000 0.501 47 P HA -0.182 nan 4.420 nan 0.000 0.225 47 P C 0.113 177.409 177.300 -0.007 0.000 1.148 47 P CA 1.069 64.165 63.100 -0.008 0.000 0.779 47 P CB 0.501 32.197 31.700 -0.007 0.000 0.780 48 E N -0.249 119.948 120.200 -0.006 0.000 2.418 48 E HA 0.047 4.397 4.350 -0.000 0.000 0.197 48 E C 1.552 178.149 176.600 -0.005 0.000 1.026 48 E CA 0.492 56.889 56.400 -0.005 0.000 0.862 48 E CB -0.118 29.579 29.700 -0.004 0.000 0.799 48 E HN 0.247 nan 8.360 nan 0.000 0.518 49 A N 0.972 123.789 122.820 -0.006 0.000 2.430 49 A HA 0.061 4.381 4.320 -0.000 0.000 0.243 49 A C 1.745 179.324 177.584 -0.007 0.000 1.254 49 A CA -0.246 51.787 52.037 -0.006 0.000 0.914 49 A CB 0.026 19.022 19.000 -0.007 0.000 0.998 49 A HN -0.029 nan 8.150 nan 0.000 0.515 50 K N 0.394 120.790 120.400 -0.008 0.000 2.089 50 K HA -0.200 4.119 4.320 -0.000 0.000 0.210 50 K C 1.953 178.548 176.600 -0.008 0.000 1.048 50 K CA 1.843 58.124 56.287 -0.009 0.000 0.926 50 K CB -0.432 32.063 32.500 -0.008 0.000 0.714 50 K HN 0.437 nan 8.250 nan 0.000 0.448 51 G N 0.927 109.723 108.800 -0.006 0.000 2.421 51 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 51 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 51 G C 1.107 176.005 174.900 -0.005 0.000 1.171 51 G CA 1.053 46.150 45.100 -0.005 0.000 0.775 51 G HN 0.330 nan 8.290 nan 0.000 0.543 52 D N 0.457 120.855 120.400 -0.004 0.000 2.149 52 D HA -0.066 4.574 4.640 -0.000 0.000 0.198 52 D C 2.515 178.812 176.300 -0.005 0.000 0.990 52 D CA 0.433 54.431 54.000 -0.003 0.000 0.839 52 D CB -0.126 40.672 40.800 -0.003 0.000 0.948 52 D HN 0.368 nan 8.370 nan 0.000 0.460 53 I N 0.325 120.891 120.570 -0.007 0.000 2.163 53 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 53 I C 2.373 178.484 176.117 -0.010 0.000 1.081 53 I CA 0.812 62.106 61.300 -0.011 0.000 1.353 53 I CB -0.057 37.934 38.000 -0.015 0.000 1.054 53 I HN -0.046 nan 8.210 nan 0.000 0.407 54 I N 0.255 120.819 120.570 -0.010 0.000 2.315 54 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 54 I C 2.739 178.852 176.117 -0.006 0.000 1.117 54 I CA 1.543 62.837 61.300 -0.009 0.000 1.404 54 I CB -0.269 37.725 38.000 -0.009 0.000 1.071 54 I HN 0.318 nan 8.210 nan 0.000 0.419 55 S N -0.336 115.361 115.700 -0.004 0.000 2.383 55 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 55 S C 1.978 176.578 174.600 -0.001 0.000 1.026 55 S CA 1.681 59.879 58.200 -0.002 0.000 0.981 55 S CB -0.865 62.334 63.200 -0.002 0.000 0.818 55 S HN 0.341 nan 8.310 nan 0.000 0.472 56 T N 2.315 116.869 114.554 -0.000 0.000 2.777 56 T HA 0.033 4.383 4.350 -0.000 0.000 0.266 56 T C 1.733 176.435 174.700 0.003 0.000 1.040 56 T CA 1.473 63.575 62.100 0.002 0.000 1.141 56 T CB -0.414 68.456 68.868 0.003 0.000 0.868 56 T HN 0.434 nan 8.240 nan 0.000 0.444 57 M N 0.926 120.526 119.600 -0.001 0.000 2.086 57 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 57 M C 2.189 178.490 176.300 0.001 0.000 1.067 57 M CA 1.669 56.968 55.300 -0.001 0.000 1.116 57 M CB -0.321 32.273 32.600 -0.010 0.000 1.348 57 M HN 0.089 nan 8.290 nan 0.000 0.407 58 V N 0.815 120.729 119.914 -0.001 0.000 2.343 58 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 58 V C 2.423 178.517 176.094 0.000 0.000 1.051 58 V CA 1.671 63.970 62.300 -0.001 0.000 1.036 58 V CB -0.735 31.086 31.823 -0.003 0.000 0.654 58 V HN 0.566 nan 8.190 nan 0.000 0.451 59 L N 0.262 121.486 121.223 0.002 0.000 1.989 59 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 59 L C 2.414 179.287 176.870 0.005 0.000 1.071 59 L CA 2.271 57.113 54.840 0.003 0.000 0.749 59 L CB -0.937 41.125 42.059 0.005 0.000 0.890 59 L HN 0.456 nan 8.230 nan 0.000 0.431 60 G N -1.455 107.350 108.800 0.009 0.000 2.408 60 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 60 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 60 G C 1.403 176.310 174.900 0.011 0.000 1.150 60 G CA 0.322 45.430 45.100 0.014 0.000 0.776 60 G HN 0.446 nan 8.290 nan 0.000 0.542 61 Q N 0.100 119.905 119.800 0.009 0.000 2.084 61 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 61 Q C 3.040 179.035 176.000 -0.008 0.000 0.978 61 Q CA 1.143 56.949 55.803 0.005 0.000 0.844 61 Q CB -0.251 28.490 28.738 0.004 0.000 0.898 61 Q HN 0.475 nan 8.270 nan 0.000 0.426 62 A N 0.353 123.167 122.820 -0.009 0.000 1.883 62 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 62 A C 2.320 179.888 177.584 -0.026 0.000 1.186 62 A CA 1.567 53.594 52.037 -0.017 0.000 0.624 62 A CB -0.819 18.175 19.000 -0.010 0.000 0.822 62 A HN 0.227 nan 8.150 nan 0.000 0.444 63 V N -0.154 119.750 119.914 -0.017 0.000 2.332 63 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 63 V C 2.989 179.059 176.094 -0.039 0.000 1.055 63 V CA 1.956 64.244 62.300 -0.020 0.000 1.038 63 V CB -1.232 30.588 31.823 -0.004 0.000 0.651 63 V HN 0.620 nan 8.190 nan 0.000 0.450 64 A N -0.326 122.476 122.820 -0.030 0.000 2.125 64 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 64 A C 2.138 179.683 177.584 -0.066 0.000 1.156 64 A CA 1.769 53.784 52.037 -0.037 0.000 0.671 64 A CB -0.421 18.572 19.000 -0.012 0.000 0.794 64 A HN 0.586 nan 8.150 nan 0.000 0.459 65 E N 0.544 120.699 120.200 -0.075 0.000 2.216 65 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 65 E C 2.096 178.587 176.600 -0.182 0.000 0.988 65 E CA 1.213 57.555 56.400 -0.096 0.000 0.834 65 E CB -0.274 29.385 29.700 -0.070 0.000 0.772 65 E HN 0.671 nan 8.360 nan 0.000 0.479 66 S N -0.645 114.908 115.700 -0.246 0.000 2.374 66 S HA -0.251 4.219 4.470 -0.000 0.000 0.227 66 S C 2.161 176.195 174.600 -0.942 0.000 1.037 66 S CA 1.881 59.785 58.200 -0.493 0.000 1.024 66 S CB -1.330 61.628 63.200 -0.404 0.000 0.861 66 S HN 0.446 nan 8.310 nan 0.000 0.456 67 T N -1.563 112.609 114.554 -0.637 0.000 2.995 67 T HA 0.207 4.557 4.350 -0.000 0.000 0.269 67 T C 1.954 176.522 174.700 -0.220 0.000 1.091 67 T CA 0.926 62.744 62.100 -0.469 0.000 1.128 67 T CB -0.993 67.806 68.868 -0.115 0.000 0.891 67 T HN 0.490 nan 8.240 nan 0.000 0.492 68 G N 1.814 110.505 108.800 -0.182 0.000 2.408 68 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.217 68 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.217 68 G C 1.447 176.304 174.900 -0.070 0.000 1.150 68 G CA 0.518 45.565 45.100 -0.087 0.000 0.776 68 G HN 0.436 nan 8.290 nan 0.000 0.542 69 I N 0.384 120.875 120.570 -0.132 0.000 2.252 69 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 69 I C 2.532 178.687 176.117 0.063 0.000 1.102 69 I CA 0.597 61.864 61.300 -0.054 0.000 1.385 69 I CB -1.270 36.684 38.000 -0.077 0.000 1.064 69 I HN 0.146 nan 8.210 nan 0.000 0.414 70 Y N 1.372 121.679 120.300 0.011 0.000 2.128 70 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 70 Y C 3.001 178.909 175.900 0.014 0.000 1.154 70 Y CA 0.872 58.979 58.100 0.011 0.000 1.149 70 Y CB -1.569 36.897 38.460 0.010 0.000 0.976 70 Y HN 0.109 nan 8.280 nan 0.000 0.505 71 S N 0.160 115.962 115.700 0.170 0.000 2.359 71 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 71 S C 2.130 176.778 174.600 0.080 0.000 1.035 71 S CA 1.354 59.616 58.200 0.103 0.000 1.018 71 S CB -0.814 62.426 63.200 0.066 0.000 0.876 71 S HN 0.365 nan 8.310 nan 0.000 0.448 72 L N 1.810 123.073 121.223 0.068 0.000 2.042 72 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 72 L C 2.164 179.077 176.870 0.072 0.000 1.076 72 L CA 1.559 56.435 54.840 0.060 0.000 0.749 72 L CB -0.660 41.425 42.059 0.044 0.000 0.893 72 L HN 0.130 nan 8.230 nan 0.000 0.432 73 V N -0.439 119.526 119.914 0.086 0.000 2.358 73 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 73 V C 2.495 178.628 176.094 0.064 0.000 1.047 73 V CA 1.520 63.867 62.300 0.078 0.000 1.035 73 V CB -0.483 31.395 31.823 0.092 0.000 0.658 73 V HN 0.363 nan 8.190 nan 0.000 0.452 74 I N 0.610 121.219 120.570 0.065 0.000 2.226 74 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 74 I C 2.700 178.844 176.117 0.045 0.000 1.100 74 I CA 1.996 63.324 61.300 0.046 0.000 1.374 74 I CB -1.646 36.385 38.000 0.052 0.000 1.057 74 I HN 0.308 nan 8.210 nan 0.000 0.413 75 A N 0.716 123.568 122.820 0.053 0.000 1.902 75 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 75 A C 2.385 180.000 177.584 0.051 0.000 1.181 75 A CA 1.355 53.420 52.037 0.046 0.000 0.623 75 A CB -0.836 18.192 19.000 0.046 0.000 0.818 75 A HN 0.420 nan 8.150 nan 0.000 0.443 76 L N -0.815 120.460 121.223 0.086 0.000 2.217 76 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 76 L C 2.381 179.336 176.870 0.141 0.000 1.107 76 L CA 0.655 55.590 54.840 0.159 0.000 0.783 76 L CB -0.394 41.768 42.059 0.171 0.000 0.919 76 L HN 0.376 nan 8.230 nan 0.000 0.442 77 I N -0.257 120.355 120.570 0.071 0.000 2.163 77 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 77 I C 2.382 178.498 176.117 -0.001 0.000 1.081 77 I CA 1.384 62.702 61.300 0.030 0.000 1.353 77 I CB -0.177 37.816 38.000 -0.011 0.000 1.054 77 I HN 0.177 nan 8.210 nan 0.000 0.407 78 L N 0.140 121.359 121.223 -0.006 0.000 2.079 78 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 78 L C 2.409 179.258 176.870 -0.035 0.000 1.081 78 L CA 1.361 56.197 54.840 -0.006 0.000 0.752 78 L CB -0.478 41.602 42.059 0.035 0.000 0.896 78 L HN 0.304 nan 8.230 nan 0.000 0.433 79 L N -2.466 118.704 121.223 -0.088 0.000 2.162 79 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 79 L C 1.808 178.457 176.870 -0.368 0.000 1.086 79 L CA 1.247 55.920 54.840 -0.277 0.000 0.778 79 L CB -0.302 41.465 42.059 -0.486 0.000 0.928 79 L HN 0.226 nan 8.230 nan 0.000 0.446 80 Y N -1.117 119.185 120.300 0.004 0.000 2.430 80 Y HA 0.404 4.954 4.550 -0.000 0.000 0.254 80 Y C 1.112 177.007 175.900 -0.008 0.000 1.088 80 Y CA -0.031 58.069 58.100 0.000 0.000 1.267 80 Y CB 0.791 39.251 38.460 0.001 0.000 1.204 80 Y HN -0.006 nan 8.280 nan 0.000 0.515 81 A N 0.664 123.550 122.820 0.110 0.000 3.176 81 A HA 0.167 4.487 4.320 -0.000 0.000 0.265 81 A C -0.749 176.825 177.584 -0.017 0.000 0.936 81 A CA -0.535 51.529 52.037 0.045 0.000 1.033 81 A CB -0.399 18.622 19.000 0.034 0.000 1.158 81 A HN 0.192 nan 8.150 nan 0.000 0.485 82 N N 2.145 120.833 118.700 -0.020 0.000 2.452 82 N HA 0.084 4.824 4.740 -0.000 0.000 0.266 82 N C -1.527 173.911 175.510 -0.119 0.000 1.209 82 N CA -0.667 52.345 53.050 -0.063 0.000 0.929 82 N CB 1.306 39.793 38.487 -0.000 0.000 1.063 82 N HN 0.254 nan 8.380 nan 0.000 0.472 83 P HA 0.038 nan 4.420 nan 0.000 0.245 83 P C 0.766 177.902 177.300 -0.274 0.000 1.206 83 P CA 0.642 63.551 63.100 -0.318 0.000 0.781 83 P CB 0.078 31.511 31.700 -0.445 0.000 0.994 84 F N 0.538 120.491 119.950 0.005 0.000 2.317 84 F HA -0.074 4.453 4.527 -0.000 0.000 0.293 84 F C 2.501 178.303 175.800 0.004 0.000 1.085 84 F CA 0.522 58.524 58.000 0.003 0.000 1.390 84 F CB -0.910 38.091 39.000 0.001 0.000 1.077 84 F HN -0.289 nan 8.300 nan 0.000 0.517 85 V N -1.328 118.692 119.914 0.177 0.000 2.469 85 V HA -0.148 3.972 4.120 -0.000 0.000 0.251 85 V C 2.124 178.262 176.094 0.074 0.000 1.064 85 V CA 2.098 64.463 62.300 0.108 0.000 1.066 85 V CB -1.765 30.103 31.823 0.075 0.000 0.667 85 V HN 0.334 nan 8.190 nan 0.000 0.461 86 G N 0.021 108.855 108.800 0.056 0.000 2.511 86 G HA2 0.037 3.997 3.960 -0.000 0.000 0.217 86 G HA3 0.037 3.997 3.960 -0.000 0.000 0.217 86 G C 1.436 176.362 174.900 0.043 0.000 1.133 86 G CA 0.531 45.654 45.100 0.038 0.000 0.792 86 G HN 0.545 nan 8.290 nan 0.000 0.539 87 L N 0.219 121.482 121.223 0.067 0.000 2.552 87 L HA 0.249 4.589 4.340 -0.000 0.000 0.227 87 L C 0.715 177.618 176.870 0.055 0.000 1.146 87 L CA -0.112 54.768 54.840 0.068 0.000 0.858 87 L CB -0.196 41.928 42.059 0.109 0.000 0.969 87 L HN 0.093 nan 8.230 nan 0.000 0.451 88 L N 0.560 121.816 121.223 0.055 0.000 2.319 88 L HA 0.399 4.739 4.340 -0.000 0.000 0.280 88 L C 1.053 177.939 176.870 0.026 0.000 1.099 88 L CA 0.013 54.875 54.840 0.038 0.000 0.828 88 L CB 0.530 42.614 42.059 0.041 0.000 1.150 88 L HN 0.242 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.809 108.800 0.016 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 45.107 45.100 0.011 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925