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 2xmu_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIQLTVPTIA CEACAEAVTK AVQNEDAQAT VQVDLTSKKV TITSALGEEQ DATA SEQUENCE LRTAIASAGH EVE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 I N 2.795 123.364 120.570 -0.003 0.000 2.389 3 I HA 0.568 4.738 4.170 -0.001 0.000 0.288 3 I C -0.241 175.874 176.117 -0.004 0.000 0.999 3 I CA -0.415 60.884 61.300 -0.002 0.000 1.129 3 I CB 1.923 39.922 38.000 -0.001 0.000 1.288 3 I HN 0.164 nan 8.210 nan 0.000 0.444 4 Q N 5.742 125.540 119.800 -0.004 0.000 2.307 4 Q HA 0.706 5.046 4.340 -0.001 0.000 0.262 4 Q C -1.508 174.489 176.000 -0.005 0.000 0.961 4 Q CA -0.875 54.925 55.803 -0.006 0.000 0.882 4 Q CB 2.272 31.007 28.738 -0.006 0.000 1.264 4 Q HN 0.492 nan 8.270 nan 0.000 0.446 5 L N 1.427 122.645 121.223 -0.007 0.000 2.362 5 L HA 0.515 4.854 4.340 -0.001 0.000 0.271 5 L C -0.183 176.681 176.870 -0.010 0.000 1.002 5 L CA -0.558 54.278 54.840 -0.006 0.000 0.818 5 L CB 2.139 44.195 42.059 -0.004 0.000 1.298 5 L HN 0.433 nan 8.230 nan 0.000 0.420 6 T N 1.484 116.034 114.554 -0.006 0.000 2.767 6 T HA 0.570 4.920 4.350 -0.001 0.000 0.284 6 T C -0.286 174.411 174.700 -0.005 0.000 0.973 6 T CA -0.439 61.657 62.100 -0.008 0.000 0.996 6 T CB 1.274 70.140 68.868 -0.003 0.000 0.927 6 T HN 0.267 nan 8.240 nan 0.000 0.456 7 V N 6.527 126.430 119.914 -0.017 0.000 2.315 7 V HA 0.234 4.354 4.120 -0.001 0.000 0.265 7 V C -1.912 174.175 176.094 -0.012 0.000 1.019 7 V CA -1.589 60.701 62.300 -0.016 0.000 0.824 7 V CB 1.098 32.880 31.823 -0.068 0.000 1.072 7 V HN 0.616 nan 8.190 nan 0.000 0.448 8 P HA -0.085 nan 4.420 nan 0.000 0.222 8 P C 1.539 178.864 177.300 0.041 0.000 1.147 8 P CA 1.268 64.382 63.100 0.023 0.000 0.790 8 P CB 0.119 31.835 31.700 0.027 0.000 0.780 9 T N -4.386 110.226 114.554 0.096 0.000 3.107 9 T HA 0.119 4.468 4.350 -0.001 0.000 0.249 9 T C 0.913 175.713 174.700 0.165 0.000 1.096 9 T CA -0.165 62.028 62.100 0.155 0.000 1.012 9 T CB -0.514 68.485 68.868 0.219 0.000 0.977 9 T HN -0.109 nan 8.240 nan 0.000 0.527 10 I N 2.344 122.900 120.570 -0.022 0.000 2.741 10 I HA 0.185 4.355 4.170 -0.001 0.000 0.288 10 I C 1.221 177.329 176.117 -0.015 0.000 1.192 10 I CA 0.239 61.448 61.300 -0.151 0.000 1.426 10 I CB 0.455 38.313 38.000 -0.237 0.000 1.367 10 I HN 0.385 nan 8.210 nan 0.000 0.563 11 A N 6.478 129.312 122.820 0.024 0.000 2.427 11 A HA 0.293 4.612 4.320 -0.001 0.000 0.225 11 A C 0.396 177.990 177.584 0.016 0.000 1.257 11 A CA 0.274 52.328 52.037 0.028 0.000 0.985 11 A CB 0.223 19.254 19.000 0.051 0.000 1.136 11 A HN 0.825 nan 8.150 nan 0.000 0.538 12 C N -4.420 114.887 119.300 0.011 0.000 3.295 12 C HA 0.808 5.268 4.460 -0.001 0.000 0.341 12 C C 1.197 176.188 174.990 0.001 0.000 1.418 12 C CA 0.533 59.556 59.018 0.008 0.000 1.240 12 C CB 0.890 28.641 27.740 0.017 0.000 1.562 12 C HN 0.642 nan 8.230 nan 0.000 0.457 13 E N 0.131 120.331 120.200 0.001 0.000 2.204 13 E HA 0.124 4.473 4.350 -0.001 0.000 0.194 13 E C 2.014 178.616 176.600 0.002 0.000 0.989 13 E CA 2.287 58.686 56.400 -0.002 0.000 0.824 13 E CB -0.751 28.948 29.700 -0.001 0.000 0.756 13 E HN 1.743 nan 8.360 nan 0.000 0.477 14 A N 0.154 122.981 122.820 0.012 0.000 1.940 14 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 14 A C 2.623 180.226 177.584 0.030 0.000 1.176 14 A CA 1.623 53.673 52.037 0.021 0.000 0.631 14 A CB -1.008 18.008 19.000 0.027 0.000 0.814 14 A HN 0.646 nan 8.150 nan 0.000 0.446 15 C N -1.158 118.162 119.300 0.032 0.000 2.446 15 C HA 0.117 4.576 4.460 -0.001 0.000 0.277 15 C C 3.309 178.279 174.990 -0.033 0.000 1.275 15 C CA 0.561 59.597 59.018 0.031 0.000 1.727 15 C CB -1.362 26.366 27.740 -0.021 0.000 2.010 15 C HN 0.716 nan 8.230 nan 0.000 0.486 16 A N 0.380 123.176 122.820 -0.040 0.000 1.908 16 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 16 A C 2.147 179.719 177.584 -0.021 0.000 1.181 16 A CA 2.128 54.140 52.037 -0.042 0.000 0.627 16 A CB -0.665 18.316 19.000 -0.031 0.000 0.818 16 A HN 0.734 nan 8.150 nan 0.000 0.445 17 E N -0.369 119.828 120.200 -0.006 0.000 2.046 17 E HA -0.057 4.292 4.350 -0.001 0.000 0.190 17 E C 2.196 178.801 176.600 0.008 0.000 0.982 17 E CA 0.861 57.262 56.400 0.001 0.000 0.800 17 E CB -0.247 29.457 29.700 0.006 0.000 0.756 17 E HN 0.520 nan 8.360 nan 0.000 0.449 18 A N 0.658 123.490 122.820 0.020 0.000 1.908 18 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 18 A C 2.395 179.999 177.584 0.033 0.000 1.181 18 A CA 1.514 53.573 52.037 0.036 0.000 0.627 18 A CB -0.713 18.327 19.000 0.067 0.000 0.818 18 A HN 0.232 nan 8.150 nan 0.000 0.445 19 V N -0.312 119.612 119.914 0.016 0.000 2.343 19 V HA -0.221 3.898 4.120 -0.001 0.000 0.247 19 V C 2.756 178.850 176.094 -0.000 0.000 1.051 19 V CA 2.459 64.760 62.300 0.003 0.000 1.036 19 V CB -1.238 30.556 31.823 -0.048 0.000 0.654 19 V HN 0.620 nan 8.190 nan 0.000 0.451 20 T N -0.239 114.312 114.554 -0.005 0.000 2.708 20 T HA -0.265 4.084 4.350 -0.001 0.000 0.266 20 T C 1.941 176.642 174.700 0.002 0.000 1.037 20 T CA 2.001 64.099 62.100 -0.004 0.000 1.146 20 T CB -0.213 68.652 68.868 -0.006 0.000 0.865 20 T HN 0.503 nan 8.240 nan 0.000 0.435 21 K N 1.128 121.531 120.400 0.006 0.000 2.057 21 K HA 0.048 4.367 4.320 -0.001 0.000 0.206 21 K C 2.506 179.111 176.600 0.010 0.000 1.050 21 K CA 1.118 57.410 56.287 0.008 0.000 0.935 21 K CB -0.321 32.185 32.500 0.010 0.000 0.715 21 K HN 0.258 nan 8.250 nan 0.000 0.439 22 A N 0.763 123.592 122.820 0.014 0.000 1.933 22 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 22 A C 2.187 179.778 177.584 0.012 0.000 1.175 22 A CA 1.538 53.584 52.037 0.016 0.000 0.628 22 A CB -0.486 18.529 19.000 0.025 0.000 0.814 22 A HN 0.187 nan 8.150 nan 0.000 0.444 23 V N -0.358 119.561 119.914 0.009 0.000 2.323 23 V HA -0.249 3.870 4.120 -0.001 0.000 0.244 23 V C 2.494 178.591 176.094 0.004 0.000 1.041 23 V CA 2.069 64.372 62.300 0.005 0.000 1.025 23 V CB -0.780 31.044 31.823 0.002 0.000 0.656 23 V HN 0.633 nan 8.190 nan 0.000 0.451 24 Q N -0.105 119.697 119.800 0.004 0.000 2.369 24 Q HA -0.109 4.230 4.340 -0.001 0.000 0.206 24 Q C 1.928 177.930 176.000 0.003 0.000 0.963 24 Q CA 0.799 56.603 55.803 0.003 0.000 0.894 24 Q CB -0.145 28.594 28.738 0.002 0.000 0.965 24 Q HN 0.606 nan 8.270 nan 0.000 0.475 25 N N 0.425 119.128 118.700 0.005 0.000 2.396 25 N HA -0.113 4.627 4.740 -0.001 0.000 0.180 25 N C 1.230 176.743 175.510 0.004 0.000 1.028 25 N CA 0.889 53.942 53.050 0.005 0.000 0.893 25 N CB 0.196 38.686 38.487 0.006 0.000 0.967 25 N HN 0.277 nan 8.380 nan 0.000 0.440 26 E N 0.006 120.209 120.200 0.004 0.000 2.216 26 E HA -0.003 4.347 4.350 -0.001 0.000 0.192 26 E C -0.273 176.329 176.600 0.003 0.000 0.973 26 E CA 0.516 56.918 56.400 0.004 0.000 0.851 26 E CB 0.277 29.979 29.700 0.004 0.000 0.804 26 E HN 0.212 nan 8.360 nan 0.000 0.477 27 D N -0.761 119.641 120.400 0.002 0.000 2.479 27 D HA 0.312 4.951 4.640 -0.001 0.000 0.246 27 D C 0.167 176.468 176.300 0.001 0.000 1.336 27 D CA -0.213 53.788 54.000 0.002 0.000 0.967 27 D CB 1.298 42.099 40.800 0.001 0.000 1.275 27 D HN -0.093 nan 8.370 nan 0.000 0.577 28 A N 3.190 126.011 122.820 0.001 0.000 2.067 28 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 28 A C 1.533 179.117 177.584 0.000 0.000 1.158 28 A CA 1.131 53.169 52.037 0.001 0.000 0.661 28 A CB -0.076 18.924 19.000 0.001 0.000 0.801 28 A HN 0.512 nan 8.150 nan 0.000 0.452 29 Q N -0.238 119.562 119.800 0.000 0.000 2.320 29 Q HA 0.444 4.784 4.340 -0.001 0.000 0.201 29 Q C 0.546 176.545 176.000 -0.001 0.000 0.910 29 Q CA 0.515 56.318 55.803 -0.000 0.000 0.946 29 Q CB -0.088 28.650 28.738 -0.000 0.000 1.062 29 Q HN 0.579 nan 8.270 nan 0.000 0.503 30 A N 0.273 123.093 122.820 -0.001 0.000 2.425 30 A HA 0.386 4.705 4.320 -0.001 0.000 0.249 30 A C 0.068 177.651 177.584 -0.002 0.000 1.084 30 A CA -0.095 51.941 52.037 -0.001 0.000 0.781 30 A CB 0.405 19.405 19.000 -0.001 0.000 1.019 30 A HN 0.144 nan 8.150 nan 0.000 0.490 31 T N 1.692 116.245 114.554 -0.003 0.000 2.837 31 T HA 0.539 4.888 4.350 -0.001 0.000 0.285 31 T C -0.446 174.250 174.700 -0.005 0.000 0.984 31 T CA -0.211 61.887 62.100 -0.004 0.000 1.049 31 T CB 0.991 69.857 68.868 -0.004 0.000 0.947 31 T HN 0.502 nan 8.240 nan 0.000 0.472 32 V N 3.766 123.676 119.914 -0.007 0.000 2.668 32 V HA 0.411 4.530 4.120 -0.001 0.000 0.304 32 V C -0.675 175.412 176.094 -0.011 0.000 1.071 32 V CA -0.932 61.362 62.300 -0.009 0.000 0.894 32 V CB 1.977 33.794 31.823 -0.010 0.000 1.008 32 V HN 0.828 nan 8.190 nan 0.000 0.425 33 Q N 2.810 122.602 119.800 -0.013 0.000 2.337 33 Q HA 0.782 5.122 4.340 -0.001 0.000 0.266 33 Q C -1.409 174.579 176.000 -0.020 0.000 1.023 33 Q CA -0.780 55.015 55.803 -0.014 0.000 0.829 33 Q CB 3.190 31.921 28.738 -0.012 0.000 1.306 33 Q HN 0.553 nan 8.270 nan 0.000 0.449 34 V N 1.775 121.675 119.914 -0.023 0.000 2.444 34 V HA 0.210 4.329 4.120 -0.001 0.000 0.294 34 V C -1.030 175.047 176.094 -0.028 0.000 1.022 34 V CA -0.727 61.554 62.300 -0.032 0.000 0.850 34 V CB 1.876 33.673 31.823 -0.044 0.000 0.992 34 V HN 0.740 nan 8.190 nan 0.000 0.426 35 D N 3.670 124.054 120.400 -0.027 0.000 2.329 35 D HA 0.389 5.029 4.640 -0.001 0.000 0.232 35 D C 0.875 177.159 176.300 -0.026 0.000 1.088 35 D CA -0.328 53.659 54.000 -0.022 0.000 0.835 35 D CB 1.400 42.190 40.800 -0.017 0.000 1.078 35 D HN 0.419 nan 8.370 nan 0.000 0.495 36 L N 2.643 123.852 121.223 -0.023 0.000 2.395 36 L HA -0.021 4.318 4.340 -0.001 0.000 0.218 36 L C 1.846 178.706 176.870 -0.017 0.000 1.130 36 L CA 0.631 55.457 54.840 -0.024 0.000 0.826 36 L CB -0.157 41.891 42.059 -0.019 0.000 0.941 36 L HN 0.508 nan 8.230 nan 0.000 0.451 37 T N -1.123 113.423 114.554 -0.013 0.000 2.939 37 T HA -0.076 4.273 4.350 -0.001 0.000 0.254 37 T C 1.972 176.667 174.700 -0.009 0.000 1.041 37 T CA 1.464 63.559 62.100 -0.009 0.000 1.142 37 T CB 0.120 68.984 68.868 -0.007 0.000 0.874 37 T HN 0.442 nan 8.240 nan 0.000 0.452 38 S N 0.217 115.910 115.700 -0.011 0.000 2.548 38 S HA 0.127 4.597 4.470 -0.001 0.000 0.215 38 S C 0.680 175.271 174.600 -0.014 0.000 0.976 38 S CA -0.034 58.160 58.200 -0.010 0.000 0.908 38 S CB -0.025 63.170 63.200 -0.010 0.000 0.781 38 S HN 0.267 nan 8.310 nan 0.000 0.519 39 K N 0.088 120.476 120.400 -0.021 0.000 3.281 39 K HA -0.091 4.228 4.320 -0.001 0.000 0.295 39 K C -0.965 175.616 176.600 -0.031 0.000 1.233 39 K CA 0.828 57.097 56.287 -0.030 0.000 0.866 39 K CB -2.025 30.462 32.500 -0.021 0.000 1.265 39 K HN 0.441 nan 8.250 nan 0.000 0.482 40 K N 1.020 121.405 120.400 -0.026 0.000 2.258 40 K HA 0.352 4.671 4.320 -0.001 0.000 0.284 40 K C 0.223 176.807 176.600 -0.028 0.000 1.051 40 K CA -0.492 55.781 56.287 -0.022 0.000 0.923 40 K CB 1.514 34.005 32.500 -0.016 0.000 1.046 40 K HN -0.122 nan 8.250 nan 0.000 0.474 41 V N 3.753 123.651 119.914 -0.027 0.000 2.294 41 V HA 0.128 4.247 4.120 -0.001 0.000 0.272 41 V C -0.066 176.018 176.094 -0.018 0.000 1.027 41 V CA -0.657 61.627 62.300 -0.028 0.000 0.823 41 V CB 1.033 32.834 31.823 -0.035 0.000 1.030 41 V HN 0.639 nan 8.190 nan 0.000 0.457 42 T N 6.986 121.531 114.554 -0.016 0.000 2.727 42 T HA 0.625 4.975 4.350 -0.001 0.000 0.298 42 T C -0.144 174.550 174.700 -0.010 0.000 0.942 42 T CA 0.096 62.189 62.100 -0.011 0.000 0.997 42 T CB 0.279 69.141 68.868 -0.010 0.000 0.917 42 T HN 0.382 nan 8.240 nan 0.000 0.487 43 I N 2.752 123.317 120.570 -0.008 0.000 2.436 43 I HA 0.266 4.435 4.170 -0.001 0.000 0.289 43 I C 0.234 176.348 176.117 -0.004 0.000 1.010 43 I CA -0.700 60.596 61.300 -0.006 0.000 1.098 43 I CB 2.012 40.008 38.000 -0.006 0.000 1.266 43 I HN 0.424 nan 8.210 nan 0.000 0.434 44 T N 4.369 118.920 114.554 -0.004 0.000 2.811 44 T HA 0.370 4.719 4.350 -0.001 0.000 0.309 44 T C -0.194 174.505 174.700 -0.002 0.000 1.005 44 T CA -0.160 61.939 62.100 -0.003 0.000 0.955 44 T CB 0.475 69.341 68.868 -0.003 0.000 0.970 44 T HN 0.571 nan 8.240 nan 0.000 0.496 45 S N 1.075 116.774 115.700 -0.002 0.000 2.651 45 S HA 0.678 5.147 4.470 -0.001 0.000 0.279 45 S C 1.098 175.698 174.600 -0.000 0.000 1.148 45 S CA -0.318 57.882 58.200 -0.001 0.000 0.837 45 S CB 1.203 64.403 63.200 -0.001 0.000 1.138 45 S HN 0.594 nan 8.310 nan 0.000 0.478 46 A N 1.588 124.408 122.820 -0.000 0.000 2.167 46 A HA 0.341 4.660 4.320 -0.001 0.000 0.214 46 A C 0.537 178.121 177.584 0.001 0.000 1.151 46 A CA 0.488 52.525 52.037 0.000 0.000 0.735 46 A CB -0.528 18.472 19.000 0.000 0.000 0.802 46 A HN 0.640 nan 8.150 nan 0.000 0.467 47 L N -0.050 121.173 121.223 0.001 0.000 2.350 47 L HA 0.489 4.828 4.340 -0.001 0.000 0.275 47 L C 1.044 177.915 176.870 0.001 0.000 1.099 47 L CA -0.635 54.206 54.840 0.001 0.000 0.808 47 L CB 1.392 43.452 42.059 0.002 0.000 1.149 47 L HN 0.293 nan 8.230 nan 0.000 0.442 48 G N 0.572 109.373 108.800 0.002 0.000 2.562 48 G HA2 0.106 4.065 3.960 -0.001 0.000 0.275 48 G HA3 0.106 4.065 3.960 -0.001 0.000 0.275 48 G C 0.581 175.482 174.900 0.002 0.000 1.196 48 G CA -0.310 44.791 45.100 0.002 0.000 0.908 48 G HN 0.850 nan 8.290 nan 0.000 0.524 49 E N -0.125 120.076 120.200 0.002 0.000 2.097 49 E HA -0.209 4.140 4.350 -0.001 0.000 0.196 49 E C 2.009 178.611 176.600 0.004 0.000 1.000 49 E CA 1.908 58.310 56.400 0.003 0.000 0.804 49 E CB -0.032 29.670 29.700 0.002 0.000 0.740 49 E HN 0.702 nan 8.360 nan 0.000 0.454 50 E N -0.000 120.202 120.200 0.004 0.000 2.077 50 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 50 E C 2.261 178.864 176.600 0.005 0.000 0.989 50 E CA 1.639 58.042 56.400 0.004 0.000 0.800 50 E CB -0.022 29.681 29.700 0.004 0.000 0.746 50 E HN 0.363 nan 8.360 nan 0.000 0.452 51 Q N 0.369 120.172 119.800 0.005 0.000 2.049 51 Q HA -0.068 4.271 4.340 -0.001 0.000 0.198 51 Q C 2.293 178.297 176.000 0.007 0.000 0.971 51 Q CA 0.945 56.751 55.803 0.005 0.000 0.833 51 Q CB -0.108 28.633 28.738 0.004 0.000 0.896 51 Q HN 0.244 nan 8.270 nan 0.000 0.434 52 L N 0.373 121.599 121.223 0.006 0.000 2.043 52 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 52 L C 2.469 179.345 176.870 0.010 0.000 1.075 52 L CA 1.433 56.277 54.840 0.007 0.000 0.752 52 L CB -0.350 41.711 42.059 0.004 0.000 0.891 52 L HN 0.219 nan 8.230 nan 0.000 0.432 53 R N -1.093 119.413 120.500 0.010 0.000 2.092 53 R HA -0.102 4.238 4.340 -0.001 0.000 0.231 53 R C 2.253 178.563 176.300 0.017 0.000 1.119 53 R CA 1.659 57.768 56.100 0.014 0.000 0.970 53 R CB -0.418 29.889 30.300 0.012 0.000 0.864 53 R HN 0.253 nan 8.270 nan 0.000 0.440 54 T N 0.592 115.154 114.554 0.013 0.000 2.904 54 T HA -0.025 4.325 4.350 -0.001 0.000 0.267 54 T C 1.800 176.510 174.700 0.016 0.000 1.059 54 T CA 1.092 63.200 62.100 0.013 0.000 1.137 54 T CB -0.037 68.836 68.868 0.009 0.000 0.879 54 T HN 0.353 nan 8.240 nan 0.000 0.467 55 A N 1.320 124.149 122.820 0.016 0.000 1.877 55 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 55 A C 2.186 179.786 177.584 0.028 0.000 1.186 55 A CA 1.220 53.267 52.037 0.017 0.000 0.620 55 A CB -0.703 18.305 19.000 0.013 0.000 0.822 55 A HN 0.521 nan 8.150 nan 0.000 0.443 56 I N -0.204 120.386 120.570 0.032 0.000 2.394 56 I HA -0.227 3.943 4.170 -0.001 0.000 0.251 56 I C 2.867 179.029 176.117 0.076 0.000 1.136 56 I CA 0.849 62.182 61.300 0.054 0.000 1.425 56 I CB -0.243 37.782 38.000 0.042 0.000 1.079 56 I HN 0.350 nan 8.210 nan 0.000 0.425 57 A N 0.789 123.638 122.820 0.049 0.000 1.972 57 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 57 A C 2.495 180.093 177.584 0.024 0.000 1.169 57 A CA 2.056 54.114 52.037 0.036 0.000 0.635 57 A CB -0.757 18.256 19.000 0.021 0.000 0.810 57 A HN 0.525 nan 8.150 nan 0.000 0.446 58 S N -0.137 115.578 115.700 0.025 0.000 2.423 58 S HA 0.151 4.621 4.470 -0.001 0.000 0.231 58 S C 1.773 176.388 174.600 0.024 0.000 1.014 58 S CA 0.979 59.189 58.200 0.017 0.000 0.965 58 S CB -0.454 62.756 63.200 0.016 0.000 0.785 58 S HN 0.883 nan 8.310 nan 0.000 0.495 59 A N 0.728 123.579 122.820 0.051 0.000 2.238 59 A HA 0.554 4.874 4.320 -0.001 0.000 0.208 59 A C 1.709 179.329 177.584 0.059 0.000 1.177 59 A CA 0.523 52.607 52.037 0.079 0.000 0.804 59 A CB -1.139 17.937 19.000 0.128 0.000 0.823 59 A HN 1.526 nan 8.150 nan 0.000 0.482 60 G N -1.510 107.279 108.800 -0.018 0.000 2.159 60 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.227 60 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.227 60 G C -0.061 174.616 174.900 -0.371 0.000 0.986 60 G CA 0.179 45.175 45.100 -0.172 0.000 0.651 60 G HN 0.676 nan 8.290 nan 0.000 0.523 61 H N 0.941 120.011 119.070 -0.000 0.000 2.495 61 H HA 0.407 4.963 4.556 -0.000 0.000 0.348 61 H C 0.252 175.580 175.328 -0.000 0.000 1.113 61 H CA -0.127 55.921 56.048 -0.000 0.000 1.195 61 H CB 1.446 31.207 29.762 -0.000 0.000 1.521 61 H HN 0.687 nan 8.280 nan 0.000 0.509 62 E N 1.790 122.050 120.200 0.099 0.000 2.331 62 E HA 0.385 4.735 4.350 -0.001 0.000 0.272 62 E C -0.750 175.892 176.600 0.070 0.000 1.036 62 E CA -0.750 55.688 56.400 0.062 0.000 0.864 62 E CB 1.364 31.085 29.700 0.035 0.000 1.035 62 E HN 0.082 nan 8.360 nan 0.000 0.408 63 V N 2.896 122.838 119.914 0.045 0.000 2.539 63 V HA 0.127 4.246 4.120 -0.001 0.000 0.292 63 V C 0.530 176.637 176.094 0.022 0.000 1.045 63 V CA -0.628 61.691 62.300 0.031 0.000 0.945 63 V CB 1.223 33.059 31.823 0.022 0.000 0.993 63 V HN 0.760 nan 8.190 nan 0.000 0.464 64 E N 0.000 120.210 120.200 0.017 0.000 2.725 64 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 64 E CA 0.000 56.407 56.400 0.012 0.000 0.976 64 E CB 0.000 29.706 29.700 0.009 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440