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 2xmt_1_B 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 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 I N 1.485 122.053 120.570 -0.003 0.000 2.693 3 I HA 0.672 4.843 4.170 0.003 0.000 0.303 3 I C -0.843 175.271 176.117 -0.004 0.000 1.025 3 I CA -0.926 60.372 61.300 -0.003 0.000 1.086 3 I CB 2.043 40.042 38.000 -0.002 0.000 1.268 3 I HN 0.933 nan 8.210 nan 0.000 0.440 4 Q N 6.673 126.471 119.800 -0.004 0.000 2.330 4 Q HA 0.597 4.939 4.340 0.003 0.000 0.269 4 Q C -2.082 173.916 176.000 -0.005 0.000 1.022 4 Q CA -0.711 55.089 55.803 -0.006 0.000 0.796 4 Q CB 1.948 30.682 28.738 -0.005 0.000 1.271 4 Q HN 0.634 nan 8.270 nan 0.000 0.450 5 L N 2.148 123.367 121.223 -0.007 0.000 2.354 5 L HA 0.573 4.915 4.340 0.003 0.000 0.269 5 L C -0.416 176.449 176.870 -0.007 0.000 1.005 5 L CA -0.870 53.968 54.840 -0.005 0.000 0.819 5 L CB 2.437 44.493 42.059 -0.004 0.000 1.311 5 L HN 0.577 nan 8.230 nan 0.000 0.423 6 T N 1.865 116.417 114.554 -0.003 0.000 2.767 6 T HA 0.421 4.772 4.350 0.003 0.000 0.288 6 T C -0.154 174.546 174.700 0.000 0.000 0.963 6 T CA -0.309 61.789 62.100 -0.004 0.000 1.019 6 T CB 1.269 70.137 68.868 0.000 0.000 0.923 6 T HN 0.244 nan 8.240 nan 0.000 0.468 7 V N 7.245 127.155 119.914 -0.007 0.000 2.315 7 V HA 0.234 4.356 4.120 0.003 0.000 0.265 7 V C -1.877 174.224 176.094 0.011 0.000 1.019 7 V CA -1.518 60.782 62.300 -0.000 0.000 0.824 7 V CB 1.176 32.972 31.823 -0.043 0.000 1.072 7 V HN 0.623 nan 8.190 nan 0.000 0.448 8 P HA -0.062 nan 4.420 nan 0.000 0.226 8 P C 1.575 178.908 177.300 0.055 0.000 1.153 8 P CA 1.079 64.197 63.100 0.031 0.000 0.777 8 P CB 0.053 31.770 31.700 0.028 0.000 0.794 9 T N -3.825 110.796 114.554 0.112 0.000 3.088 9 T HA 0.057 4.409 4.350 0.003 0.000 0.259 9 T C 1.003 175.834 174.700 0.218 0.000 1.122 9 T CA -0.056 62.153 62.100 0.182 0.000 1.095 9 T CB -0.595 68.424 68.868 0.252 0.000 0.930 9 T HN -0.101 nan 8.240 nan 0.000 0.508 10 I N 2.262 122.866 120.570 0.057 0.000 2.741 10 I HA 0.169 4.341 4.170 0.003 0.000 0.288 10 I C 1.315 177.444 176.117 0.020 0.000 1.192 10 I CA 0.185 61.447 61.300 -0.065 0.000 1.426 10 I CB 0.293 38.208 38.000 -0.142 0.000 1.367 10 I HN 0.354 nan 8.210 nan 0.000 0.563 11 A N 6.545 129.391 122.820 0.042 0.000 2.009 11 A HA 0.225 4.547 4.320 0.003 0.000 0.197 11 A C 0.581 178.177 177.584 0.020 0.000 1.471 11 A CA 0.530 52.590 52.037 0.038 0.000 0.973 11 A CB 0.283 19.318 19.000 0.058 0.000 1.020 11 A HN 0.807 nan 8.150 nan 0.000 0.476 12 C N -3.943 115.367 119.300 0.017 0.000 3.332 12 C HA 0.834 5.296 4.460 0.003 0.000 0.329 12 C C 1.312 176.303 174.990 0.001 0.000 1.434 12 C CA 0.551 59.575 59.018 0.011 0.000 1.314 12 C CB 0.893 28.645 27.740 0.019 0.000 1.664 12 C HN 0.703 nan 8.230 nan 0.000 0.457 13 E N 0.118 120.319 120.200 0.001 0.000 2.204 13 E HA 0.067 4.419 4.350 0.003 0.000 0.195 13 E C 1.981 178.582 176.600 0.001 0.000 0.990 13 E CA 2.287 58.685 56.400 -0.003 0.000 0.821 13 E CB -0.764 28.935 29.700 -0.002 0.000 0.750 13 E HN 1.592 nan 8.360 nan 0.000 0.477 14 A N 0.097 122.924 122.820 0.011 0.000 1.930 14 A HA -0.076 4.246 4.320 0.003 0.000 0.217 14 A C 2.638 180.240 177.584 0.029 0.000 1.175 14 A CA 1.451 53.500 52.037 0.020 0.000 0.627 14 A CB -0.954 18.062 19.000 0.027 0.000 0.815 14 A HN 0.641 nan 8.150 nan 0.000 0.443 15 C N -0.871 118.450 119.300 0.035 0.000 2.413 15 C HA -0.024 4.438 4.460 0.003 0.000 0.276 15 C C 3.311 178.264 174.990 -0.062 0.000 1.236 15 C CA 0.884 59.915 59.018 0.022 0.000 1.735 15 C CB -1.446 26.278 27.740 -0.027 0.000 2.031 15 C HN 0.709 nan 8.230 nan 0.000 0.474 16 A N 0.485 123.270 122.820 -0.058 0.000 1.883 16 A HA -0.224 4.097 4.320 0.003 0.000 0.217 16 A C 2.163 179.727 177.584 -0.034 0.000 1.186 16 A CA 2.397 54.398 52.037 -0.059 0.000 0.624 16 A CB -0.903 18.073 19.000 -0.040 0.000 0.822 16 A HN 0.564 nan 8.150 nan 0.000 0.444 17 E N -0.443 119.748 120.200 -0.015 0.000 2.077 17 E HA -0.085 4.267 4.350 0.003 0.000 0.193 17 E C 2.338 178.940 176.600 0.003 0.000 0.989 17 E CA 1.526 57.923 56.400 -0.004 0.000 0.800 17 E CB -0.719 28.983 29.700 0.002 0.000 0.746 17 E HN 0.807 nan 8.360 nan 0.000 0.452 18 A N 0.071 122.900 122.820 0.014 0.000 1.902 18 A HA -0.092 4.229 4.320 0.003 0.000 0.217 18 A C 2.572 180.171 177.584 0.025 0.000 1.181 18 A CA 1.779 53.835 52.037 0.032 0.000 0.623 18 A CB -0.802 18.241 19.000 0.072 0.000 0.818 18 A HN 0.411 nan 8.150 nan 0.000 0.443 19 V N -0.380 119.533 119.914 -0.002 0.000 2.358 19 V HA -0.204 3.918 4.120 0.003 0.000 0.246 19 V C 2.748 178.836 176.094 -0.011 0.000 1.047 19 V CA 2.422 64.713 62.300 -0.016 0.000 1.035 19 V CB -1.160 30.616 31.823 -0.078 0.000 0.658 19 V HN 0.609 nan 8.190 nan 0.000 0.452 20 T N -0.332 114.213 114.554 -0.015 0.000 2.708 20 T HA -0.198 4.154 4.350 0.003 0.000 0.266 20 T C 2.171 176.870 174.700 -0.002 0.000 1.037 20 T CA 1.793 63.887 62.100 -0.010 0.000 1.146 20 T CB -0.219 68.642 68.868 -0.012 0.000 0.865 20 T HN 0.414 nan 8.240 nan 0.000 0.435 21 K N 1.238 121.640 120.400 0.002 0.000 2.097 21 K HA 0.134 4.456 4.320 0.003 0.000 0.206 21 K C 2.774 179.379 176.600 0.008 0.000 1.049 21 K CA 0.903 57.193 56.287 0.006 0.000 0.933 21 K CB -1.083 31.422 32.500 0.009 0.000 0.717 21 K HN 0.531 nan 8.250 nan 0.000 0.442 22 A N 0.684 123.511 122.820 0.012 0.000 1.902 22 A HA -0.103 4.218 4.320 0.003 0.000 0.217 22 A C 2.461 180.051 177.584 0.009 0.000 1.181 22 A CA 1.858 53.903 52.037 0.014 0.000 0.623 22 A CB -0.725 18.289 19.000 0.023 0.000 0.818 22 A HN 0.234 nan 8.150 nan 0.000 0.443 23 V N -0.042 119.876 119.914 0.006 0.000 2.307 23 V HA -0.300 3.822 4.120 0.003 0.000 0.245 23 V C 2.556 178.652 176.094 0.002 0.000 1.045 23 V CA 2.213 64.515 62.300 0.003 0.000 1.024 23 V CB -0.936 30.887 31.823 -0.001 0.000 0.651 23 V HN 0.643 nan 8.190 nan 0.000 0.449 24 Q N -0.169 119.632 119.800 0.002 0.000 2.291 24 Q HA -0.134 4.208 4.340 0.003 0.000 0.205 24 Q C 1.975 177.976 176.000 0.002 0.000 0.970 24 Q CA 0.920 56.724 55.803 0.001 0.000 0.876 24 Q CB -0.218 28.520 28.738 0.000 0.000 0.935 24 Q HN 0.603 nan 8.270 nan 0.000 0.455 25 N N 0.494 119.196 118.700 0.004 0.000 2.381 25 N HA -0.120 4.621 4.740 0.003 0.000 0.182 25 N C 1.158 176.671 175.510 0.004 0.000 1.025 25 N CA 0.928 53.981 53.050 0.004 0.000 0.888 25 N CB 0.181 38.671 38.487 0.006 0.000 0.965 25 N HN 0.280 nan 8.380 nan 0.000 0.438 26 E N -0.387 119.815 120.200 0.004 0.000 2.307 26 E HA 0.038 4.390 4.350 0.003 0.000 0.195 26 E C -0.295 176.306 176.600 0.002 0.000 0.975 26 E CA 0.415 56.817 56.400 0.003 0.000 0.878 26 E CB 0.414 30.116 29.700 0.004 0.000 0.845 26 E HN 0.164 nan 8.360 nan 0.000 0.488 27 D N -0.475 119.926 120.400 0.002 0.000 2.323 27 D HA 0.303 4.945 4.640 0.003 0.000 0.242 27 D C 0.141 176.442 176.300 0.001 0.000 1.347 27 D CA -0.199 53.801 54.000 0.001 0.000 0.988 27 D CB 0.962 41.762 40.800 0.001 0.000 1.314 27 D HN -0.097 nan 8.370 nan 0.000 0.564 28 A N 3.033 125.853 122.820 0.001 0.000 2.121 28 A HA -0.107 4.214 4.320 0.003 0.000 0.218 28 A C 1.572 179.156 177.584 -0.000 0.000 1.154 28 A CA 1.033 53.070 52.037 0.000 0.000 0.679 28 A CB -0.090 18.911 19.000 0.001 0.000 0.795 28 A HN 0.612 nan 8.150 nan 0.000 0.458 29 Q N -0.344 119.455 119.800 -0.000 0.000 2.403 29 Q HA 0.311 4.653 4.340 0.003 0.000 0.203 29 Q C 0.656 176.655 176.000 -0.001 0.000 0.932 29 Q CA 0.059 55.861 55.803 -0.001 0.000 0.945 29 Q CB -0.014 28.723 28.738 -0.001 0.000 1.045 29 Q HN 0.623 nan 8.270 nan 0.000 0.511 30 A N 1.177 123.996 122.820 -0.001 0.000 2.477 30 A HA 0.189 4.510 4.320 0.003 0.000 0.246 30 A C 0.071 177.653 177.584 -0.003 0.000 1.078 30 A CA 0.159 52.195 52.037 -0.002 0.000 0.770 30 A CB 0.376 19.375 19.000 -0.002 0.000 1.011 30 A HN 0.045 nan 8.150 nan 0.000 0.494 31 T N 2.252 116.804 114.554 -0.004 0.000 2.767 31 T HA 0.510 4.862 4.350 0.003 0.000 0.288 31 T C -0.404 174.292 174.700 -0.007 0.000 0.963 31 T CA -0.207 61.890 62.100 -0.005 0.000 1.019 31 T CB 0.781 69.647 68.868 -0.005 0.000 0.923 31 T HN 0.463 nan 8.240 nan 0.000 0.468 32 V N 4.418 124.327 119.914 -0.008 0.000 2.525 32 V HA 0.422 4.544 4.120 0.003 0.000 0.299 32 V C -0.474 175.612 176.094 -0.014 0.000 1.034 32 V CA -0.907 61.386 62.300 -0.012 0.000 0.863 32 V CB 1.861 33.676 31.823 -0.013 0.000 0.999 32 V HN 0.817 nan 8.190 nan 0.000 0.423 33 Q N 2.890 122.681 119.800 -0.015 0.000 2.337 33 Q HA 0.782 5.124 4.340 0.003 0.000 0.266 33 Q C -1.422 174.565 176.000 -0.022 0.000 1.023 33 Q CA -0.765 55.028 55.803 -0.017 0.000 0.829 33 Q CB 3.165 31.895 28.738 -0.013 0.000 1.306 33 Q HN 0.570 nan 8.270 nan 0.000 0.449 34 V N 1.808 121.706 119.914 -0.026 0.000 2.531 34 V HA 0.253 4.375 4.120 0.003 0.000 0.301 34 V C -0.749 175.327 176.094 -0.029 0.000 1.034 34 V CA -0.747 61.532 62.300 -0.035 0.000 0.865 34 V CB 1.871 33.665 31.823 -0.049 0.000 0.995 34 V HN 0.758 nan 8.190 nan 0.000 0.424 35 D N 4.072 124.455 120.400 -0.028 0.000 2.329 35 D HA 0.336 4.978 4.640 0.003 0.000 0.232 35 D C 0.835 177.120 176.300 -0.024 0.000 1.088 35 D CA -0.408 53.580 54.000 -0.022 0.000 0.835 35 D CB 1.928 42.718 40.800 -0.016 0.000 1.078 35 D HN 0.452 nan 8.370 nan 0.000 0.495 36 L N 2.562 123.772 121.223 -0.021 0.000 2.275 36 L HA -0.098 4.243 4.340 0.003 0.000 0.215 36 L C 2.056 178.918 176.870 -0.012 0.000 1.119 36 L CA 0.822 55.650 54.840 -0.019 0.000 0.790 36 L CB -0.131 41.920 42.059 -0.015 0.000 0.919 36 L HN 0.405 nan 8.230 nan 0.000 0.443 37 T N -1.370 113.178 114.554 -0.010 0.000 2.925 37 T HA -0.078 4.274 4.350 0.003 0.000 0.245 37 T C 2.032 176.728 174.700 -0.006 0.000 1.025 37 T CA 1.286 63.382 62.100 -0.006 0.000 1.149 37 T CB 0.008 68.873 68.868 -0.005 0.000 0.866 37 T HN 0.430 nan 8.240 nan 0.000 0.437 38 S N 0.963 116.659 115.700 -0.008 0.000 2.496 38 S HA 0.031 4.503 4.470 0.003 0.000 0.224 38 S C 0.817 175.412 174.600 -0.009 0.000 0.996 38 S CA 0.265 58.461 58.200 -0.007 0.000 0.927 38 S CB -0.223 62.973 63.200 -0.008 0.000 0.774 38 S HN 0.303 nan 8.310 nan 0.000 0.524 39 K N -0.253 120.138 120.400 -0.014 0.000 3.281 39 K HA -0.089 4.233 4.320 0.003 0.000 0.295 39 K C -0.954 175.632 176.600 -0.023 0.000 1.233 39 K CA 0.883 57.158 56.287 -0.021 0.000 0.866 39 K CB -1.995 30.499 32.500 -0.011 0.000 1.265 39 K HN 0.445 nan 8.250 nan 0.000 0.482 40 K N 0.999 121.387 120.400 -0.020 0.000 2.201 40 K HA 0.427 4.748 4.320 0.003 0.000 0.278 40 K C 0.259 176.845 176.600 -0.025 0.000 1.027 40 K CA -0.579 55.697 56.287 -0.018 0.000 0.909 40 K CB 1.651 34.144 32.500 -0.013 0.000 1.062 40 K HN -0.101 nan 8.250 nan 0.000 0.465 41 V N 2.984 122.883 119.914 -0.025 0.000 2.378 41 V HA 0.256 4.378 4.120 0.003 0.000 0.288 41 V C -0.151 175.932 176.094 -0.019 0.000 1.016 41 V CA -0.722 61.562 62.300 -0.028 0.000 0.840 41 V CB 1.644 33.445 31.823 -0.037 0.000 0.994 41 V HN 0.684 nan 8.190 nan 0.000 0.431 42 T N 6.759 121.303 114.554 -0.016 0.000 2.771 42 T HA 0.728 5.080 4.350 0.003 0.000 0.281 42 T C -0.348 174.346 174.700 -0.011 0.000 0.982 42 T CA -0.134 61.959 62.100 -0.012 0.000 0.978 42 T CB 0.922 69.784 68.868 -0.010 0.000 0.930 42 T HN 0.406 nan 8.240 nan 0.000 0.447 43 I N 2.460 123.025 120.570 -0.008 0.000 2.533 43 I HA 0.368 4.540 4.170 0.003 0.000 0.290 43 I C -0.210 175.904 176.117 -0.005 0.000 1.056 43 I CA -0.775 60.521 61.300 -0.007 0.000 1.057 43 I CB 2.432 40.428 38.000 -0.007 0.000 1.240 43 I HN 0.486 nan 8.210 nan 0.000 0.423 44 T N 3.993 118.544 114.554 -0.005 0.000 2.791 44 T HA 0.612 4.964 4.350 0.003 0.000 0.288 44 T C -0.379 174.320 174.700 -0.003 0.000 0.999 44 T CA -0.618 61.480 62.100 -0.003 0.000 0.952 44 T CB 1.107 69.973 68.868 -0.003 0.000 0.938 44 T HN 0.767 nan 8.240 nan 0.000 0.444 45 S N 1.488 117.187 115.700 -0.002 0.000 2.611 45 S HA 0.680 5.152 4.470 0.003 0.000 0.268 45 S C 0.795 175.395 174.600 -0.001 0.000 1.156 45 S CA -0.265 57.934 58.200 -0.001 0.000 0.817 45 S CB 0.781 63.981 63.200 -0.001 0.000 1.122 45 S HN 0.606 nan 8.310 nan 0.000 0.466 46 A N 0.433 123.253 122.820 -0.000 0.000 2.167 46 A HA 0.394 4.716 4.320 0.003 0.000 0.214 46 A C 0.779 178.363 177.584 0.000 0.000 1.151 46 A CA 0.264 52.301 52.037 -0.000 0.000 0.735 46 A CB -0.818 18.182 19.000 0.000 0.000 0.802 46 A HN 0.706 nan 8.150 nan 0.000 0.467 47 L N 0.014 121.237 121.223 0.000 0.000 2.397 47 L HA 0.444 4.785 4.340 0.003 0.000 0.271 47 L C 1.184 178.055 176.870 0.001 0.000 1.148 47 L CA -0.441 54.400 54.840 0.001 0.000 0.825 47 L CB 0.696 42.756 42.059 0.001 0.000 1.117 47 L HN 0.271 nan 8.230 nan 0.000 0.456 48 G N 0.414 109.215 108.800 0.001 0.000 2.580 48 G HA2 0.091 4.053 3.960 0.003 0.000 0.278 48 G HA3 0.091 4.053 3.960 0.003 0.000 0.278 48 G C 0.565 175.466 174.900 0.002 0.000 1.212 48 G CA -0.342 44.759 45.100 0.001 0.000 0.939 48 G HN 0.851 nan 8.290 nan 0.000 0.513 49 E N -0.715 119.487 120.200 0.002 0.000 2.110 49 E HA -0.135 4.217 4.350 0.003 0.000 0.193 49 E C 2.352 178.954 176.600 0.004 0.000 0.988 49 E CA 1.483 57.884 56.400 0.002 0.000 0.804 49 E CB 0.074 29.775 29.700 0.002 0.000 0.745 49 E HN 0.438 nan 8.360 nan 0.000 0.458 50 E N 0.257 120.459 120.200 0.004 0.000 2.077 50 E HA -0.208 4.143 4.350 0.003 0.000 0.193 50 E C 2.063 178.666 176.600 0.005 0.000 0.989 50 E CA 1.455 57.858 56.400 0.004 0.000 0.800 50 E CB -0.334 29.368 29.700 0.004 0.000 0.746 50 E HN 0.511 nan 8.360 nan 0.000 0.452 51 Q N -0.221 119.582 119.800 0.004 0.000 2.084 51 Q HA -0.059 4.282 4.340 0.003 0.000 0.202 51 Q C 2.507 178.511 176.000 0.006 0.000 0.978 51 Q CA 1.328 57.134 55.803 0.005 0.000 0.844 51 Q CB -0.311 28.429 28.738 0.004 0.000 0.898 51 Q HN 0.374 nan 8.270 nan 0.000 0.426 52 L N 0.092 121.318 121.223 0.005 0.000 2.056 52 L HA -0.179 4.163 4.340 0.003 0.000 0.207 52 L C 2.515 179.391 176.870 0.009 0.000 1.078 52 L CA 1.179 56.022 54.840 0.006 0.000 0.749 52 L CB -0.345 41.716 42.059 0.003 0.000 0.901 52 L HN 0.149 nan 8.230 nan 0.000 0.433 53 R N -0.671 119.835 120.500 0.010 0.000 2.091 53 R HA -0.150 4.192 4.340 0.003 0.000 0.238 53 R C 2.294 178.604 176.300 0.016 0.000 1.136 53 R CA 1.967 58.075 56.100 0.013 0.000 0.959 53 R CB -0.599 29.707 30.300 0.011 0.000 0.856 53 R HN 0.330 nan 8.270 nan 0.000 0.437 54 T N 0.556 115.118 114.554 0.013 0.000 2.777 54 T HA -0.086 4.266 4.350 0.003 0.000 0.266 54 T C 1.899 176.609 174.700 0.016 0.000 1.040 54 T CA 1.270 63.378 62.100 0.013 0.000 1.141 54 T CB -0.199 68.675 68.868 0.009 0.000 0.868 54 T HN 0.381 nan 8.240 nan 0.000 0.444 55 A N 1.212 124.041 122.820 0.015 0.000 1.902 55 A HA -0.040 4.282 4.320 0.003 0.000 0.217 55 A C 2.254 179.855 177.584 0.028 0.000 1.181 55 A CA 1.304 53.352 52.037 0.018 0.000 0.623 55 A CB -0.796 18.212 19.000 0.013 0.000 0.818 55 A HN 0.525 nan 8.150 nan 0.000 0.443 56 I N -0.256 120.332 120.570 0.031 0.000 2.315 56 I HA -0.251 3.920 4.170 0.003 0.000 0.248 56 I C 2.920 179.082 176.117 0.076 0.000 1.117 56 I CA 0.929 62.260 61.300 0.051 0.000 1.404 56 I CB -0.292 37.732 38.000 0.040 0.000 1.071 56 I HN 0.348 nan 8.210 nan 0.000 0.419 57 A N 0.708 123.558 122.820 0.050 0.000 1.940 57 A HA -0.249 4.073 4.320 0.003 0.000 0.219 57 A C 2.494 180.095 177.584 0.029 0.000 1.176 57 A CA 2.173 54.233 52.037 0.038 0.000 0.631 57 A CB -0.873 18.140 19.000 0.022 0.000 0.814 57 A HN 0.530 nan 8.150 nan 0.000 0.446 58 S N -0.142 115.575 115.700 0.029 0.000 2.442 58 S HA 0.116 4.587 4.470 0.003 0.000 0.236 58 S C 1.704 176.322 174.600 0.030 0.000 1.007 58 S CA 1.170 59.383 58.200 0.022 0.000 0.965 58 S CB -0.430 62.781 63.200 0.019 0.000 0.773 58 S HN 0.944 nan 8.310 nan 0.000 0.504 59 A N 0.275 123.130 122.820 0.059 0.000 2.251 59 A HA 0.594 4.915 4.320 0.003 0.000 0.209 59 A C 1.631 179.262 177.584 0.077 0.000 1.187 59 A CA 0.445 52.536 52.037 0.091 0.000 0.823 59 A CB -0.960 18.125 19.000 0.142 0.000 0.846 59 A HN 1.558 nan 8.150 nan 0.000 0.486 60 G N -1.388 107.412 108.800 -0.001 0.000 2.159 60 G HA2 -0.168 3.794 3.960 0.003 0.000 0.227 60 G HA3 -0.168 3.794 3.960 0.003 0.000 0.227 60 G C -0.030 174.679 174.900 -0.319 0.000 0.986 60 G CA 0.176 45.187 45.100 -0.147 0.000 0.651 60 G HN 0.645 nan 8.290 nan 0.000 0.523 61 H N 0.332 119.402 119.070 -0.000 0.000 2.621 61 H HA 0.697 5.253 4.556 -0.000 0.000 0.360 61 H C 0.301 175.629 175.328 -0.000 0.000 1.163 61 H CA 0.236 56.284 56.048 -0.000 0.000 1.194 61 H CB 1.702 31.464 29.762 -0.000 0.000 1.649 61 H HN 0.557 nan 8.280 nan 0.000 0.532 62 E N 1.516 121.792 120.200 0.127 0.000 2.249 62 E HA 0.505 4.856 4.350 0.003 0.000 0.280 62 E C -0.672 175.968 176.600 0.068 0.000 1.016 62 E CA -0.802 55.640 56.400 0.070 0.000 0.830 62 E CB 1.211 30.939 29.700 0.046 0.000 1.081 62 E HN 0.345 nan 8.360 nan 0.000 0.395 63 V N 3.820 123.760 119.914 0.043 0.000 2.459 63 V HA 0.303 4.425 4.120 0.003 0.000 0.295 63 V C 0.447 176.553 176.094 0.020 0.000 1.029 63 V CA -0.970 61.347 62.300 0.029 0.000 0.874 63 V CB 1.296 33.132 31.823 0.023 0.000 0.985 63 V HN 0.904 nan 8.190 nan 0.000 0.438 64 E N 0.000 120.210 120.200 0.016 0.000 2.725 64 E HA 0.000 4.352 4.350 0.003 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