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 2xmm_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIQLTVPTIA CEACAEAVTK AVQNEDAQAT VQVDLTSKKV TITSALGEEQ DATA SEQUENCE LRTAIASAGY 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 68.865 68.868 -0.005 0.000 0.612 3 I N 1.373 121.941 120.570 -0.003 0.000 2.359 3 I HA 0.488 4.669 4.170 0.018 0.000 0.294 3 I C 0.091 176.205 176.117 -0.004 0.000 0.987 3 I CA -0.641 60.657 61.300 -0.003 0.000 1.225 3 I CB 1.809 39.808 38.000 -0.002 0.000 1.366 3 I HN 0.670 nan 8.210 nan 0.000 0.466 4 Q N 6.676 126.474 119.800 -0.003 0.000 2.333 4 Q HA 0.694 5.045 4.340 0.018 0.000 0.267 4 Q C -1.761 174.238 176.000 -0.003 0.000 1.012 4 Q CA -0.628 55.173 55.803 -0.005 0.000 0.824 4 Q CB 2.064 30.800 28.738 -0.005 0.000 1.290 4 Q HN 0.589 nan 8.270 nan 0.000 0.449 5 L N 1.677 122.898 121.223 -0.004 0.000 2.354 5 L HA 0.618 4.968 4.340 0.018 0.000 0.264 5 L C -0.622 176.247 176.870 -0.002 0.000 1.008 5 L CA -0.903 53.937 54.840 -0.001 0.000 0.819 5 L CB 2.705 44.764 42.059 0.001 0.000 1.339 5 L HN 0.583 nan 8.230 nan 0.000 0.420 6 T N 1.285 115.841 114.554 0.002 0.000 2.771 6 T HA 0.487 4.848 4.350 0.018 0.000 0.281 6 T C -0.386 174.321 174.700 0.010 0.000 0.982 6 T CA -0.350 61.752 62.100 0.003 0.000 0.978 6 T CB 1.624 70.495 68.868 0.005 0.000 0.930 6 T HN 0.228 nan 8.240 nan 0.000 0.447 7 V N 6.797 126.716 119.914 0.008 0.000 2.315 7 V HA 0.232 4.363 4.120 0.018 0.000 0.265 7 V C -1.879 174.235 176.094 0.034 0.000 1.019 7 V CA -1.562 60.754 62.300 0.026 0.000 0.824 7 V CB 1.095 32.921 31.823 0.006 0.000 1.072 7 V HN 0.619 nan 8.190 nan 0.000 0.448 8 P HA -0.123 nan 4.420 nan 0.000 0.221 8 P C 1.623 178.956 177.300 0.056 0.000 1.145 8 P CA 1.453 64.575 63.100 0.038 0.000 0.795 8 P CB 0.103 31.822 31.700 0.032 0.000 0.775 9 T N -4.185 110.429 114.554 0.099 0.000 3.129 9 T HA 0.109 4.470 4.350 0.018 0.000 0.251 9 T C 0.814 175.619 174.700 0.174 0.000 1.117 9 T CA -0.142 62.040 62.100 0.137 0.000 1.034 9 T CB -0.897 68.067 68.868 0.160 0.000 0.968 9 T HN -0.014 nan 8.240 nan 0.000 0.526 10 I N 2.096 122.722 120.570 0.094 0.000 2.752 10 I HA 0.112 4.292 4.170 0.018 0.000 0.286 10 I C 1.413 177.542 176.117 0.020 0.000 1.180 10 I CA -0.103 61.191 61.300 -0.010 0.000 1.404 10 I CB 0.549 38.489 38.000 -0.100 0.000 1.389 10 I HN 0.308 nan 8.210 nan 0.000 0.549 11 A N 6.510 129.354 122.820 0.038 0.000 2.229 11 A HA 0.278 4.609 4.320 0.018 0.000 0.211 11 A C 0.493 178.086 177.584 0.014 0.000 1.193 11 A CA 0.507 52.565 52.037 0.035 0.000 0.879 11 A CB 0.124 19.157 19.000 0.055 0.000 0.911 11 A HN 0.862 nan 8.150 nan 0.000 0.492 12 C N -3.676 115.624 119.300 0.000 0.000 3.216 12 C HA 0.642 5.113 4.460 0.018 0.000 0.346 12 C C 0.931 175.907 174.990 -0.023 0.000 1.384 12 C CA 0.105 59.120 59.018 -0.005 0.000 1.208 12 C CB 0.782 28.527 27.740 0.009 0.000 1.483 12 C HN 0.253 nan 8.230 nan 0.000 0.453 13 E N 1.199 121.388 120.200 -0.019 0.000 2.153 13 E HA 0.001 4.362 4.350 0.018 0.000 0.194 13 E C 2.040 178.621 176.600 -0.031 0.000 0.988 13 E CA 2.471 58.854 56.400 -0.027 0.000 0.811 13 E CB -0.358 29.331 29.700 -0.018 0.000 0.746 13 E HN 0.939 nan 8.360 nan 0.000 0.466 14 A N -0.221 122.591 122.820 -0.013 0.000 1.940 14 A HA -0.224 4.107 4.320 0.018 0.000 0.219 14 A C 2.538 180.110 177.584 -0.020 0.000 1.176 14 A CA 1.592 53.628 52.037 -0.001 0.000 0.631 14 A CB -0.999 18.016 19.000 0.025 0.000 0.814 14 A HN 0.502 nan 8.150 nan 0.000 0.446 15 C N -1.124 118.147 119.300 -0.048 0.000 2.446 15 C HA 0.119 4.589 4.460 0.018 0.000 0.277 15 C C 3.306 178.100 174.990 -0.326 0.000 1.275 15 C CA 0.543 59.436 59.018 -0.210 0.000 1.727 15 C CB -1.383 26.229 27.740 -0.213 0.000 2.010 15 C HN 0.716 nan 8.230 nan 0.000 0.486 16 A N 0.689 123.394 122.820 -0.192 0.000 1.917 16 A HA -0.256 4.075 4.320 0.018 0.000 0.219 16 A C 2.028 179.539 177.584 -0.123 0.000 1.182 16 A CA 2.379 54.323 52.037 -0.155 0.000 0.633 16 A CB -0.580 18.365 19.000 -0.092 0.000 0.819 16 A HN 0.570 nan 8.150 nan 0.000 0.448 17 E N -0.043 120.106 120.200 -0.084 0.000 2.072 17 E HA 0.012 4.373 4.350 0.018 0.000 0.191 17 E C 2.083 178.655 176.600 -0.046 0.000 0.985 17 E CA 1.406 57.776 56.400 -0.051 0.000 0.801 17 E CB -0.510 29.175 29.700 -0.026 0.000 0.750 17 E HN 0.463 nan 8.360 nan 0.000 0.452 18 A N 0.102 122.891 122.820 -0.051 0.000 1.883 18 A HA -0.183 4.148 4.320 0.018 0.000 0.217 18 A C 2.511 180.075 177.584 -0.033 0.000 1.186 18 A CA 1.845 53.882 52.037 -0.000 0.000 0.624 18 A CB -0.937 18.127 19.000 0.106 0.000 0.822 18 A HN 0.197 nan 8.150 nan 0.000 0.444 19 V N -0.298 119.520 119.914 -0.160 0.000 2.343 19 V HA -0.239 3.892 4.120 0.018 0.000 0.247 19 V C 2.756 178.815 176.094 -0.058 0.000 1.051 19 V CA 2.493 64.716 62.300 -0.129 0.000 1.036 19 V CB -1.240 30.449 31.823 -0.224 0.000 0.654 19 V HN 0.634 nan 8.190 nan 0.000 0.451 20 T N -0.447 114.070 114.554 -0.061 0.000 2.708 20 T HA -0.173 4.188 4.350 0.018 0.000 0.266 20 T C 2.003 176.693 174.700 -0.016 0.000 1.037 20 T CA 1.189 63.268 62.100 -0.035 0.000 1.146 20 T CB -0.222 68.625 68.868 -0.035 0.000 0.865 20 T HN 0.304 nan 8.240 nan 0.000 0.435 21 K N 1.382 121.776 120.400 -0.010 0.000 2.147 21 K HA 0.130 4.461 4.320 0.018 0.000 0.205 21 K C 2.544 179.150 176.600 0.011 0.000 1.049 21 K CA 1.066 57.355 56.287 0.003 0.000 0.936 21 K CB -0.676 31.829 32.500 0.009 0.000 0.722 21 K HN 0.368 nan 8.250 nan 0.000 0.446 22 A N 1.089 123.920 122.820 0.018 0.000 1.877 22 A HA -0.123 4.208 4.320 0.018 0.000 0.216 22 A C 2.509 180.103 177.584 0.017 0.000 1.186 22 A CA 1.602 53.656 52.037 0.027 0.000 0.620 22 A CB -0.657 18.372 19.000 0.048 0.000 0.822 22 A HN 0.055 nan 8.150 nan 0.000 0.443 23 V N -0.081 119.837 119.914 0.008 0.000 2.295 23 V HA -0.295 3.836 4.120 0.018 0.000 0.246 23 V C 2.548 178.644 176.094 0.003 0.000 1.049 23 V CA 2.248 64.550 62.300 0.004 0.000 1.024 23 V CB -0.860 30.961 31.823 -0.003 0.000 0.648 23 V HN 0.650 nan 8.190 nan 0.000 0.447 24 Q N -0.302 119.499 119.800 0.002 0.000 2.378 24 Q HA -0.112 4.239 4.340 0.018 0.000 0.205 24 Q C 2.213 178.215 176.000 0.004 0.000 0.954 24 Q CA 0.756 56.560 55.803 0.001 0.000 0.901 24 Q CB -0.278 28.460 28.738 -0.001 0.000 0.981 24 Q HN 0.671 nan 8.270 nan 0.000 0.483 25 N N 0.753 119.457 118.700 0.007 0.000 2.223 25 N HA -0.189 4.562 4.740 0.018 0.000 0.185 25 N C 1.237 176.751 175.510 0.007 0.000 1.016 25 N CA 1.057 54.112 53.050 0.008 0.000 0.863 25 N CB 0.361 38.855 38.487 0.012 0.000 0.983 25 N HN 0.233 nan 8.380 nan 0.000 0.429 26 E N 0.023 120.227 120.200 0.007 0.000 2.102 26 E HA -0.030 4.331 4.350 0.018 0.000 0.190 26 E C -0.162 176.440 176.600 0.004 0.000 0.971 26 E CA 0.588 56.992 56.400 0.006 0.000 0.821 26 E CB -0.080 29.624 29.700 0.007 0.000 0.777 26 E HN 0.306 nan 8.360 nan 0.000 0.460 27 D N -0.375 120.027 120.400 0.003 0.000 2.420 27 D HA 0.316 4.967 4.640 0.018 0.000 0.255 27 D C 0.321 176.621 176.300 0.001 0.000 1.185 27 D CA -0.280 53.721 54.000 0.002 0.000 0.904 27 D CB 1.176 41.977 40.800 0.001 0.000 1.102 27 D HN -0.069 nan 8.370 nan 0.000 0.534 28 A N 3.257 126.078 122.820 0.001 0.000 2.125 28 A HA -0.153 4.178 4.320 0.018 0.000 0.219 28 A C 1.567 179.150 177.584 -0.001 0.000 1.156 28 A CA 1.175 53.213 52.037 0.001 0.000 0.671 28 A CB -0.054 18.946 19.000 0.001 0.000 0.794 28 A HN 0.509 nan 8.150 nan 0.000 0.459 29 Q N -0.306 119.493 119.800 -0.001 0.000 2.360 29 Q HA 0.450 4.801 4.340 0.018 0.000 0.202 29 Q C 0.664 176.663 176.000 -0.002 0.000 0.915 29 Q CA 0.537 56.339 55.803 -0.001 0.000 0.943 29 Q CB -0.088 28.649 28.738 -0.001 0.000 1.064 29 Q HN 0.578 nan 8.270 nan 0.000 0.511 30 A N 0.965 123.783 122.820 -0.002 0.000 2.445 30 A HA 0.432 4.763 4.320 0.018 0.000 0.242 30 A C 0.303 177.884 177.584 -0.005 0.000 1.075 30 A CA -0.081 51.954 52.037 -0.004 0.000 0.777 30 A CB 0.155 19.153 19.000 -0.004 0.000 1.013 30 A HN 0.270 nan 8.150 nan 0.000 0.493 31 T N -0.782 113.768 114.554 -0.006 0.000 2.856 31 T HA 0.663 5.024 4.350 0.018 0.000 0.283 31 T C -0.614 174.080 174.700 -0.011 0.000 1.008 31 T CA -0.689 61.406 62.100 -0.008 0.000 0.997 31 T CB 1.304 70.168 68.868 -0.007 0.000 0.992 31 T HN 0.708 nan 8.240 nan 0.000 0.454 32 V N 2.771 122.676 119.914 -0.014 0.000 2.686 32 V HA 0.574 4.705 4.120 0.018 0.000 0.306 32 V C -0.769 175.312 176.094 -0.021 0.000 1.065 32 V CA -0.794 61.495 62.300 -0.019 0.000 0.894 32 V CB 1.842 33.651 31.823 -0.024 0.000 1.004 32 V HN 0.966 nan 8.190 nan 0.000 0.424 33 Q N 2.963 122.750 119.800 -0.021 0.000 2.330 33 Q HA 0.670 5.021 4.340 0.018 0.000 0.269 33 Q C -1.848 174.136 176.000 -0.027 0.000 1.022 33 Q CA -0.394 55.396 55.803 -0.022 0.000 0.796 33 Q CB 2.312 31.040 28.738 -0.017 0.000 1.271 33 Q HN 0.605 nan 8.270 nan 0.000 0.450 34 V N 3.477 123.372 119.914 -0.032 0.000 2.448 34 V HA 0.242 4.372 4.120 0.018 0.000 0.295 34 V C -0.622 175.453 176.094 -0.031 0.000 1.025 34 V CA -0.847 61.429 62.300 -0.039 0.000 0.859 34 V CB 1.880 33.668 31.823 -0.058 0.000 0.988 34 V HN 0.740 nan 8.190 nan 0.000 0.431 35 D N 3.264 123.648 120.400 -0.027 0.000 2.359 35 D HA 0.386 5.037 4.640 0.018 0.000 0.230 35 D C 0.924 177.211 176.300 -0.021 0.000 1.118 35 D CA -0.254 53.733 54.000 -0.020 0.000 0.844 35 D CB 1.308 42.099 40.800 -0.015 0.000 1.059 35 D HN 0.424 nan 8.370 nan 0.000 0.493 36 L N 2.486 123.696 121.223 -0.020 0.000 2.201 36 L HA -0.093 4.257 4.340 0.018 0.000 0.212 36 L C 2.045 178.909 176.870 -0.011 0.000 1.105 36 L CA 0.848 55.677 54.840 -0.019 0.000 0.775 36 L CB -0.332 41.717 42.059 -0.017 0.000 0.913 36 L HN 0.492 nan 8.230 nan 0.000 0.440 37 T N -0.750 113.798 114.554 -0.009 0.000 2.701 37 T HA -0.148 4.213 4.350 0.018 0.000 0.263 37 T C 2.027 176.725 174.700 -0.004 0.000 1.040 37 T CA 1.820 63.917 62.100 -0.005 0.000 1.147 37 T CB -0.144 68.721 68.868 -0.004 0.000 0.865 37 T HN 0.500 nan 8.240 nan 0.000 0.426 38 S N 0.307 116.003 115.700 -0.006 0.000 2.501 38 S HA 0.077 4.558 4.470 0.018 0.000 0.220 38 S C 0.778 175.375 174.600 -0.005 0.000 0.997 38 S CA 0.102 58.300 58.200 -0.004 0.000 0.919 38 S CB -0.072 63.125 63.200 -0.005 0.000 0.778 38 S HN 0.341 nan 8.310 nan 0.000 0.523 39 K N 0.069 120.463 120.400 -0.010 0.000 3.341 39 K HA -0.139 4.192 4.320 0.018 0.000 0.305 39 K C -0.803 175.788 176.600 -0.016 0.000 1.270 39 K CA 0.955 57.234 56.287 -0.013 0.000 0.897 39 K CB -2.404 30.095 32.500 -0.002 0.000 1.264 39 K HN 0.588 nan 8.250 nan 0.000 0.468 40 K N 1.105 121.496 120.400 -0.015 0.000 2.276 40 K HA 0.384 4.715 4.320 0.018 0.000 0.283 40 K C 0.177 176.764 176.600 -0.021 0.000 1.044 40 K CA -0.405 55.874 56.287 -0.014 0.000 0.944 40 K CB 1.365 33.859 32.500 -0.010 0.000 1.012 40 K HN -0.119 nan 8.250 nan 0.000 0.472 41 V N 3.084 122.986 119.914 -0.021 0.000 2.384 41 V HA 0.227 4.357 4.120 0.018 0.000 0.287 41 V C -0.311 175.772 176.094 -0.018 0.000 1.020 41 V CA -0.732 61.552 62.300 -0.026 0.000 0.850 41 V CB 1.688 33.491 31.823 -0.034 0.000 0.987 41 V HN 0.754 nan 8.190 nan 0.000 0.436 42 T N 6.702 121.245 114.554 -0.018 0.000 2.786 42 T HA 0.699 5.060 4.350 0.018 0.000 0.283 42 T C -0.381 174.311 174.700 -0.013 0.000 0.992 42 T CA -0.126 61.966 62.100 -0.013 0.000 0.954 42 T CB 0.822 69.683 68.868 -0.012 0.000 0.934 42 T HN 0.404 nan 8.240 nan 0.000 0.440 43 I N 2.551 123.115 120.570 -0.010 0.000 2.498 43 I HA 0.343 4.524 4.170 0.018 0.000 0.290 43 I C -0.060 176.053 176.117 -0.006 0.000 1.032 43 I CA -0.774 60.520 61.300 -0.009 0.000 1.073 43 I CB 2.287 40.282 38.000 -0.008 0.000 1.251 43 I HN 0.462 nan 8.210 nan 0.000 0.426 44 T N 4.072 118.622 114.554 -0.006 0.000 2.770 44 T HA 0.495 4.856 4.350 0.018 0.000 0.297 44 T C -0.365 174.332 174.700 -0.004 0.000 0.997 44 T CA -0.429 61.668 62.100 -0.005 0.000 0.949 44 T CB 0.987 69.852 68.868 -0.005 0.000 0.941 44 T HN 0.600 nan 8.240 nan 0.000 0.457 45 S N 1.160 116.858 115.700 -0.003 0.000 2.565 45 S HA 0.623 5.104 4.470 0.018 0.000 0.269 45 S C 0.801 175.400 174.600 -0.001 0.000 1.153 45 S CA -0.185 58.014 58.200 -0.002 0.000 0.835 45 S CB 1.023 64.222 63.200 -0.002 0.000 1.122 45 S HN 0.662 nan 8.310 nan 0.000 0.462 46 A N 2.146 124.966 122.820 -0.000 0.000 2.206 46 A HA 0.347 4.678 4.320 0.018 0.000 0.211 46 A C 0.611 178.195 177.584 0.001 0.000 1.158 46 A CA 0.410 52.447 52.037 0.000 0.000 0.761 46 A CB -0.640 18.360 19.000 0.000 0.000 0.801 46 A HN 0.665 nan 8.150 nan 0.000 0.473 47 L N -0.346 120.878 121.223 0.001 0.000 2.418 47 L HA 0.469 4.820 4.340 0.018 0.000 0.265 47 L C 1.146 178.017 176.870 0.002 0.000 1.143 47 L CA -0.499 54.343 54.840 0.002 0.000 0.809 47 L CB 0.837 42.897 42.059 0.002 0.000 1.124 47 L HN 0.277 nan 8.230 nan 0.000 0.456 48 G N 0.022 108.823 108.800 0.002 0.000 2.547 48 G HA2 0.121 4.092 3.960 0.018 0.000 0.291 48 G HA3 0.121 4.092 3.960 0.018 0.000 0.291 48 G C 0.533 175.435 174.900 0.003 0.000 1.211 48 G CA -0.336 44.765 45.100 0.002 0.000 0.950 48 G HN 0.834 nan 8.290 nan 0.000 0.504 49 E N -0.631 119.570 120.200 0.003 0.000 2.058 49 E HA -0.168 4.193 4.350 0.018 0.000 0.194 49 E C 1.991 178.594 176.600 0.005 0.000 0.997 49 E CA 1.342 57.745 56.400 0.004 0.000 0.801 49 E CB 0.063 29.765 29.700 0.003 0.000 0.746 49 E HN 0.482 nan 8.360 nan 0.000 0.450 50 E N 0.469 120.672 120.200 0.005 0.000 2.106 50 E HA -0.186 4.175 4.350 0.018 0.000 0.192 50 E C 2.118 178.723 176.600 0.007 0.000 0.984 50 E CA 0.896 57.299 56.400 0.006 0.000 0.806 50 E CB -0.192 29.511 29.700 0.005 0.000 0.750 50 E HN 0.447 nan 8.360 nan 0.000 0.458 51 Q N 0.249 120.053 119.800 0.006 0.000 2.084 51 Q HA -0.097 4.254 4.340 0.018 0.000 0.202 51 Q C 2.448 178.453 176.000 0.008 0.000 0.978 51 Q CA 1.033 56.840 55.803 0.007 0.000 0.844 51 Q CB -0.123 28.618 28.738 0.005 0.000 0.898 51 Q HN 0.250 nan 8.270 nan 0.000 0.426 52 L N -0.066 121.161 121.223 0.007 0.000 2.056 52 L HA -0.171 4.179 4.340 0.018 0.000 0.207 52 L C 2.481 179.359 176.870 0.013 0.000 1.078 52 L CA 1.106 55.951 54.840 0.008 0.000 0.749 52 L CB -0.343 41.719 42.059 0.005 0.000 0.901 52 L HN 0.142 nan 8.230 nan 0.000 0.433 53 R N -0.604 119.904 120.500 0.013 0.000 2.091 53 R HA -0.154 4.197 4.340 0.018 0.000 0.238 53 R C 2.294 178.607 176.300 0.021 0.000 1.136 53 R CA 1.991 58.101 56.100 0.017 0.000 0.959 53 R CB -0.640 29.668 30.300 0.014 0.000 0.856 53 R HN 0.340 nan 8.270 nan 0.000 0.437 54 T N 0.616 115.180 114.554 0.017 0.000 2.777 54 T HA -0.089 4.271 4.350 0.018 0.000 0.266 54 T C 1.924 176.638 174.700 0.022 0.000 1.040 54 T CA 1.265 63.376 62.100 0.017 0.000 1.141 54 T CB -0.239 68.636 68.868 0.012 0.000 0.868 54 T HN 0.383 nan 8.240 nan 0.000 0.444 55 A N 1.302 124.134 122.820 0.021 0.000 1.883 55 A HA -0.077 4.253 4.320 0.018 0.000 0.217 55 A C 2.283 179.890 177.584 0.038 0.000 1.186 55 A CA 1.441 53.492 52.037 0.024 0.000 0.624 55 A CB -0.841 18.170 19.000 0.018 0.000 0.822 55 A HN 0.528 nan 8.150 nan 0.000 0.444 56 I N -0.462 120.133 120.570 0.042 0.000 2.252 56 I HA -0.233 3.947 4.170 0.018 0.000 0.245 56 I C 2.921 179.098 176.117 0.100 0.000 1.102 56 I CA 1.020 62.360 61.300 0.067 0.000 1.385 56 I CB -0.341 37.689 38.000 0.050 0.000 1.064 56 I HN 0.350 nan 8.210 nan 0.000 0.414 57 A N 0.720 123.581 122.820 0.068 0.000 2.019 57 A HA -0.201 4.130 4.320 0.018 0.000 0.219 57 A C 2.469 180.076 177.584 0.039 0.000 1.164 57 A CA 1.876 53.947 52.037 0.057 0.000 0.644 57 A CB -0.747 18.274 19.000 0.035 0.000 0.805 57 A HN 0.539 nan 8.150 nan 0.000 0.449 58 S N -0.009 115.713 115.700 0.038 0.000 2.419 58 S HA 0.067 4.548 4.470 0.018 0.000 0.233 58 S C 1.773 176.392 174.600 0.031 0.000 1.016 58 S CA 1.162 59.378 58.200 0.026 0.000 0.974 58 S CB -0.461 62.754 63.200 0.025 0.000 0.786 58 S HN 0.903 nan 8.310 nan 0.000 0.492 59 A N 0.476 123.337 122.820 0.067 0.000 2.251 59 A HA 0.574 4.905 4.320 0.018 0.000 0.209 59 A C 1.678 179.277 177.584 0.025 0.000 1.187 59 A CA 0.512 52.606 52.037 0.095 0.000 0.823 59 A CB -0.992 18.122 19.000 0.189 0.000 0.846 59 A HN 1.581 nan 8.150 nan 0.000 0.486 60 G N -2.351 106.430 108.800 -0.032 0.000 2.141 60 G HA2 -0.246 3.725 3.960 0.018 0.000 0.231 60 G HA3 -0.246 3.725 3.960 0.018 0.000 0.231 60 G C -0.254 174.447 174.900 -0.331 0.000 0.984 60 G CA 0.141 45.127 45.100 -0.190 0.000 0.660 60 G HN 0.424 nan 8.290 nan 0.000 0.525 61 Y N 1.079 121.379 120.300 -0.000 0.000 2.334 61 Y HA 0.586 5.136 4.550 -0.000 0.000 0.336 61 Y C 0.628 176.528 175.900 -0.000 0.000 0.960 61 Y CA -0.029 58.071 58.100 -0.000 0.000 1.164 61 Y CB 1.023 39.483 38.460 -0.000 0.000 1.155 61 Y HN 0.402 nan 8.280 nan 0.000 0.478 62 E N 2.256 122.520 120.200 0.106 0.000 2.360 62 E HA 0.490 4.851 4.350 0.018 0.000 0.269 62 E C -0.836 175.807 176.600 0.071 0.000 1.022 62 E CA -0.487 55.952 56.400 0.065 0.000 0.887 62 E CB 0.820 30.541 29.700 0.036 0.000 0.990 62 E HN 0.462 nan 8.360 nan 0.000 0.426 63 V N 3.419 123.363 119.914 0.050 0.000 2.394 63 V HA 0.309 4.439 4.120 0.018 0.000 0.282 63 V C 0.707 176.817 176.094 0.026 0.000 1.031 63 V CA -0.980 61.343 62.300 0.038 0.000 0.881 63 V CB 1.357 33.199 31.823 0.032 0.000 0.982 63 V HN 0.893 nan 8.190 nan 0.000 0.451 64 E N 0.000 120.213 120.200 0.022 0.000 2.725 64 E HA 0.000 4.361 4.350 0.018 0.000 0.291 64 E CA 0.000 56.410 56.400 0.016 0.000 0.976 64 E CB 0.000 29.708 29.700 0.014 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440