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 2uu9_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.298 176.300 -0.004 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 9 N N 0.549 119.246 118.700 -0.005 0.000 2.890 9 N HA -0.147 4.593 4.740 0.000 0.000 0.257 9 N C -1.827 173.683 175.510 -0.001 0.000 1.111 9 N CA 0.041 53.089 53.050 -0.004 0.000 0.669 9 N CB -0.403 38.082 38.487 -0.003 0.000 0.950 9 N HN 0.393 nan 8.380 nan 0.000 0.568 10 L N 1.685 122.908 121.223 -0.000 0.000 2.315 10 L HA 0.517 4.857 4.340 0.000 0.000 0.278 10 L C 1.034 177.908 176.870 0.006 0.000 1.088 10 L CA 0.170 55.012 54.840 0.004 0.000 0.899 10 L CB 0.298 42.360 42.059 0.005 0.000 1.277 10 L HN 0.339 nan 8.230 nan 0.000 0.431 11 S N 3.006 118.710 115.700 0.006 0.000 2.484 11 S HA -0.203 4.267 4.470 0.000 0.000 0.250 11 S C 1.805 176.414 174.600 0.014 0.000 0.995 11 S CA 1.253 59.458 58.200 0.009 0.000 0.967 11 S CB -0.269 62.935 63.200 0.007 0.000 0.752 11 S HN 0.841 nan 8.310 nan 0.000 0.517 12 A N 1.177 124.006 122.820 0.015 0.000 2.248 12 A HA 0.080 4.400 4.320 0.000 0.000 0.210 12 A C 1.710 179.313 177.584 0.032 0.000 1.174 12 A CA 0.568 52.618 52.037 0.020 0.000 0.750 12 A CB -0.603 18.407 19.000 0.017 0.000 0.780 12 A HN 0.527 nan 8.150 nan 0.000 0.478 13 L N -1.725 119.518 121.223 0.034 0.000 2.551 13 L HA 0.108 4.448 4.340 0.000 0.000 0.228 13 L C 1.720 178.636 176.870 0.078 0.000 1.153 13 L CA 1.753 56.626 54.840 0.055 0.000 0.851 13 L CB -1.131 40.942 42.059 0.023 0.000 0.959 13 L HN 0.361 nan 8.230 nan 0.000 0.451 14 K N 0.277 120.707 120.400 0.051 0.000 2.211 14 K HA -0.180 4.140 4.320 0.000 0.000 0.204 14 K C 2.095 178.727 176.600 0.053 0.000 1.047 14 K CA 0.844 57.159 56.287 0.046 0.000 0.935 14 K CB -0.020 32.496 32.500 0.028 0.000 0.728 14 K HN 0.253 nan 8.250 nan 0.000 0.452 15 R N 0.286 120.818 120.500 0.052 0.000 2.096 15 R HA -0.144 4.196 4.340 0.000 0.000 0.235 15 R C 2.273 178.594 176.300 0.035 0.000 1.127 15 R CA 1.252 57.373 56.100 0.035 0.000 0.968 15 R CB -0.901 29.417 30.300 0.030 0.000 0.861 15 R HN 0.509 nan 8.270 nan 0.000 0.440 16 H N 1.399 120.470 119.070 0.002 0.000 2.256 16 H HA -0.071 4.485 4.556 0.000 0.000 0.299 16 H C 1.954 177.283 175.328 0.002 0.000 1.071 16 H CA 2.031 58.081 56.048 0.002 0.000 1.280 16 H CB 0.186 29.950 29.762 0.002 0.000 1.370 16 H HN 0.095 nan 8.280 nan 0.000 0.490 17 R N 0.358 120.966 120.500 0.179 0.000 2.133 17 R HA -0.239 4.101 4.340 0.000 0.000 0.245 17 R C 2.649 178.964 176.300 0.025 0.000 1.137 17 R CA 2.262 58.427 56.100 0.107 0.000 0.947 17 R CB -0.449 29.894 30.300 0.071 0.000 0.865 17 R HN 0.574 nan 8.270 nan 0.000 0.437 18 Q N 0.496 120.301 119.800 0.007 0.000 2.030 18 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 18 Q C 2.426 178.400 176.000 -0.044 0.000 0.986 18 Q CA 2.003 57.798 55.803 -0.013 0.000 0.843 18 Q CB -0.318 28.415 28.738 -0.009 0.000 0.904 18 Q HN 0.490 nan 8.270 nan 0.000 0.420 19 S N 1.146 116.794 115.700 -0.088 0.000 2.387 19 S HA -0.187 4.283 4.470 0.000 0.000 0.230 19 S C 2.005 176.540 174.600 -0.109 0.000 1.035 19 S CA 1.208 59.336 58.200 -0.120 0.000 1.014 19 S CB -0.677 62.397 63.200 -0.210 0.000 0.836 19 S HN 0.312 nan 8.310 nan 0.000 0.466 20 L N 0.946 122.101 121.223 -0.113 0.000 2.046 20 L HA -0.075 4.265 4.340 0.000 0.000 0.208 20 L C 2.851 179.704 176.870 -0.029 0.000 1.077 20 L CA 1.627 56.431 54.840 -0.060 0.000 0.747 20 L CB -0.550 41.502 42.059 -0.013 0.000 0.896 20 L HN 0.338 nan 8.230 nan 0.000 0.432 21 K N -0.090 120.298 120.400 -0.021 0.000 2.057 21 K HA -0.135 4.185 4.320 0.000 0.000 0.206 21 K C 2.274 178.863 176.600 -0.018 0.000 1.050 21 K CA 1.112 57.391 56.287 -0.013 0.000 0.935 21 K CB -0.118 32.378 32.500 -0.007 0.000 0.715 21 K HN 0.265 nan 8.250 nan 0.000 0.439 22 R N 0.745 121.230 120.500 -0.025 0.000 2.061 22 R HA -0.101 4.239 4.340 0.000 0.000 0.230 22 R C 2.488 178.773 176.300 -0.025 0.000 1.140 22 R CA 1.481 57.566 56.100 -0.025 0.000 0.940 22 R CB -0.365 29.918 30.300 -0.028 0.000 0.839 22 R HN 0.164 nan 8.270 nan 0.000 0.429 23 R N 1.008 121.488 120.500 -0.033 0.000 2.140 23 R HA -0.222 4.118 4.340 0.000 0.000 0.250 23 R C 2.143 178.431 176.300 -0.020 0.000 1.150 23 R CA 1.776 57.858 56.100 -0.029 0.000 0.966 23 R CB -0.406 29.871 30.300 -0.038 0.000 0.869 23 R HN 0.168 nan 8.270 nan 0.000 0.445 24 L N 1.157 122.369 121.223 -0.018 0.000 2.027 24 L HA -0.079 4.261 4.340 0.000 0.000 0.206 24 L C 2.352 179.215 176.870 -0.012 0.000 1.074 24 L CA 1.694 56.527 54.840 -0.012 0.000 0.745 24 L CB -0.593 41.461 42.059 -0.008 0.000 0.898 24 L HN 0.136 nan 8.230 nan 0.000 0.433 25 R N -0.403 120.088 120.500 -0.014 0.000 2.083 25 R HA -0.172 4.168 4.340 0.000 0.000 0.237 25 R C 2.083 178.373 176.300 -0.017 0.000 1.137 25 R CA 1.621 57.712 56.100 -0.015 0.000 0.951 25 R CB -0.455 29.835 30.300 -0.017 0.000 0.851 25 R HN 0.536 nan 8.270 nan 0.000 0.434 26 N N 0.907 119.597 118.700 -0.018 0.000 2.028 26 N HA -0.222 4.518 4.740 0.000 0.000 0.194 26 N C 1.633 177.135 175.510 -0.014 0.000 1.050 26 N CA 1.190 54.229 53.050 -0.018 0.000 0.848 26 N CB -0.471 38.006 38.487 -0.016 0.000 1.038 26 N HN 0.199 nan 8.380 nan 0.000 0.423 27 K N 0.944 121.337 120.400 -0.012 0.000 2.163 27 K HA -0.218 4.102 4.320 0.000 0.000 0.210 27 K C 1.783 178.378 176.600 -0.009 0.000 1.048 27 K CA 1.767 58.049 56.287 -0.009 0.000 0.928 27 K CB -0.089 32.406 32.500 -0.008 0.000 0.716 27 K HN 0.206 nan 8.250 nan 0.000 0.459 28 A N 0.764 123.578 122.820 -0.010 0.000 1.903 28 A HA -0.055 4.265 4.320 0.000 0.000 0.213 28 A C 1.835 179.412 177.584 -0.011 0.000 1.185 28 A CA 1.210 53.242 52.037 -0.009 0.000 0.628 28 A CB -0.217 18.778 19.000 -0.009 0.000 0.830 28 A HN 0.304 nan 8.150 nan 0.000 0.446 29 K N 0.139 120.531 120.400 -0.014 0.000 2.097 29 K HA -0.124 4.196 4.320 0.000 0.000 0.206 29 K C 1.967 178.559 176.600 -0.013 0.000 1.049 29 K CA 1.346 57.623 56.287 -0.016 0.000 0.933 29 K CB -0.117 32.370 32.500 -0.022 0.000 0.717 29 K HN 0.274 nan 8.250 nan 0.000 0.442 30 K N 0.709 121.102 120.400 -0.012 0.000 2.002 30 K HA -0.085 4.235 4.320 0.000 0.000 0.209 30 K C 2.318 178.914 176.600 -0.007 0.000 1.048 30 K CA 1.447 57.728 56.287 -0.009 0.000 0.930 30 K CB -0.369 32.126 32.500 -0.007 0.000 0.714 30 K HN 0.039 nan 8.250 nan 0.000 0.438 31 S N 1.565 117.262 115.700 -0.006 0.000 2.359 31 S HA -0.233 4.237 4.470 0.000 0.000 0.223 31 S C 2.231 176.828 174.600 -0.005 0.000 1.039 31 S CA 1.540 59.737 58.200 -0.005 0.000 1.042 31 S CB -0.518 62.679 63.200 -0.005 0.000 0.915 31 S HN 0.473 nan 8.310 nan 0.000 0.439 32 A N 1.957 124.773 122.820 -0.006 0.000 1.859 32 A HA -0.182 4.138 4.320 0.000 0.000 0.218 32 A C 2.113 179.694 177.584 -0.006 0.000 1.209 32 A CA 1.898 53.931 52.037 -0.006 0.000 0.639 32 A CB -1.109 17.887 19.000 -0.008 0.000 0.835 32 A HN 0.475 nan 8.150 nan 0.000 0.450 33 I N -0.429 120.137 120.570 -0.007 0.000 2.087 33 I HA -0.398 3.772 4.170 0.000 0.000 0.240 33 I C 2.589 178.703 176.117 -0.004 0.000 1.054 33 I CA 2.309 63.605 61.300 -0.006 0.000 1.311 33 I CB -0.520 37.476 38.000 -0.007 0.000 1.024 33 I HN 0.381 nan 8.210 nan 0.000 0.402 34 K N 0.280 120.677 120.400 -0.004 0.000 1.978 34 K HA -0.177 4.143 4.320 0.000 0.000 0.214 34 K C 2.066 178.665 176.600 -0.002 0.000 1.049 34 K CA 2.220 58.506 56.287 -0.003 0.000 0.939 34 K CB -0.690 31.809 32.500 -0.002 0.000 0.721 34 K HN 0.279 nan 8.250 nan 0.000 0.441 35 T N 2.044 116.596 114.554 -0.003 0.000 2.714 35 T HA -0.168 4.182 4.350 0.000 0.000 0.268 35 T C 1.793 176.491 174.700 -0.002 0.000 1.036 35 T CA 1.351 63.449 62.100 -0.002 0.000 1.148 35 T CB -0.197 68.669 68.868 -0.003 0.000 0.856 35 T HN 0.143 nan 8.240 nan 0.000 0.462 36 L N 0.096 121.318 121.223 -0.003 0.000 2.202 36 L HA 0.032 4.372 4.340 0.000 0.000 0.205 36 L C 2.844 179.713 176.870 -0.002 0.000 1.083 36 L CA 0.549 55.388 54.840 -0.003 0.000 0.790 36 L CB -0.512 41.545 42.059 -0.003 0.000 0.942 36 L HN 0.185 nan 8.230 nan 0.000 0.452 37 S N 0.619 116.318 115.700 -0.002 0.000 2.351 37 S HA -0.218 4.252 4.470 0.000 0.000 0.220 37 S C 1.911 176.510 174.600 -0.001 0.000 1.035 37 S CA 1.565 59.764 58.200 -0.001 0.000 1.031 37 S CB -0.202 62.997 63.200 -0.001 0.000 0.928 37 S HN 0.349 nan 8.310 nan 0.000 0.433 38 K N 1.281 121.680 120.400 -0.001 0.000 2.034 38 K HA -0.207 4.113 4.320 0.000 0.000 0.214 38 K C 2.236 178.836 176.600 -0.001 0.000 1.051 38 K CA 1.540 57.827 56.287 -0.001 0.000 0.931 38 K CB -0.246 32.253 32.500 -0.001 0.000 0.715 38 K HN 0.251 nan 8.250 nan 0.000 0.446 39 K N 0.811 121.210 120.400 -0.001 0.000 2.015 39 K HA -0.246 4.074 4.320 0.000 0.000 0.216 39 K C 2.237 178.836 176.600 -0.001 0.000 1.052 39 K CA 1.744 58.030 56.287 -0.001 0.000 0.937 39 K CB -0.258 32.241 32.500 -0.001 0.000 0.719 39 K HN 0.206 nan 8.250 nan 0.000 0.446 40 A N 1.335 124.154 122.820 -0.001 0.000 1.865 40 A HA -0.175 4.145 4.320 0.000 0.000 0.217 40 A C 2.140 179.723 177.584 -0.001 0.000 1.191 40 A CA 1.944 53.980 52.037 -0.001 0.000 0.623 40 A CB -0.791 18.209 19.000 -0.001 0.000 0.826 40 A HN 0.428 nan 8.150 nan 0.000 0.444 41 I N -0.689 119.881 120.570 -0.001 0.000 2.248 41 I HA -0.329 3.841 4.170 0.000 0.000 0.248 41 I C 2.794 178.911 176.117 -0.000 0.000 1.107 41 I CA 1.428 62.728 61.300 -0.000 0.000 1.373 41 I CB -0.487 37.513 38.000 -0.000 0.000 1.055 41 I HN 0.377 nan 8.210 nan 0.000 0.418 42 Q N 0.832 120.631 119.800 -0.000 0.000 2.016 42 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 42 Q C 2.428 178.427 176.000 -0.000 0.000 0.978 42 Q CA 1.658 57.461 55.803 -0.000 0.000 0.833 42 Q CB -0.367 28.370 28.738 -0.000 0.000 0.895 42 Q HN 0.549 nan 8.270 nan 0.000 0.427 43 L N -0.041 121.182 121.223 -0.000 0.000 2.017 43 L HA -0.175 4.165 4.340 0.000 0.000 0.208 43 L C 2.519 179.388 176.870 -0.000 0.000 1.073 43 L CA 1.255 56.094 54.840 -0.000 0.000 0.745 43 L CB -0.924 41.135 42.059 -0.001 0.000 0.894 43 L HN 0.101 nan 8.230 nan 0.000 0.432 44 A N -0.402 122.418 122.820 -0.000 0.000 1.986 44 A HA -0.272 4.048 4.320 0.000 0.000 0.220 44 A C 2.309 179.893 177.584 -0.000 0.000 1.171 44 A CA 1.987 54.024 52.037 -0.000 0.000 0.640 44 A CB -0.587 18.413 19.000 -0.000 0.000 0.811 44 A HN 0.526 nan 8.150 nan 0.000 0.451 45 Q N -0.339 119.461 119.800 -0.000 0.000 2.403 45 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 45 Q C 0.711 176.711 176.000 -0.000 0.000 0.932 45 Q CA 0.894 56.697 55.803 -0.000 0.000 0.945 45 Q CB 0.033 28.771 28.738 -0.000 0.000 1.045 45 Q HN 0.797 nan 8.270 nan 0.000 0.511 46 E N -1.417 118.783 120.200 -0.000 0.000 2.498 46 E HA 0.181 4.531 4.350 0.000 0.000 0.203 46 E C 0.574 177.174 176.600 -0.000 0.000 1.013 46 E CA 0.315 56.715 56.400 -0.000 0.000 0.927 46 E CB 0.753 30.453 29.700 -0.000 0.000 1.012 46 E HN 0.510 nan 8.360 nan 0.000 0.482 47 G N 2.055 110.855 108.800 -0.000 0.000 2.199 47 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 47 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 47 G C 0.386 175.286 174.900 -0.000 0.000 0.982 47 G CA 0.012 45.112 45.100 -0.000 0.000 0.632 47 G HN 0.063 nan 8.290 nan 0.000 0.529 48 K N 1.757 122.157 120.400 -0.000 0.000 2.081 48 K HA 0.659 4.979 4.320 0.000 0.000 0.230 48 K C 1.702 178.302 176.600 -0.000 0.000 1.199 48 K CA 0.715 57.002 56.287 -0.000 0.000 1.130 48 K CB -0.003 32.497 32.500 -0.000 0.000 1.386 48 K HN 0.523 nan 8.250 nan 0.000 0.280 49 A N 1.931 124.751 122.820 -0.000 0.000 1.842 49 A HA -0.277 4.043 4.320 0.000 0.000 0.217 49 A C 2.136 179.720 177.584 -0.000 0.000 1.206 49 A CA 1.850 53.887 52.037 -0.000 0.000 0.630 49 A CB -0.452 18.548 19.000 -0.000 0.000 0.839 49 A HN 0.745 nan 8.150 nan 0.000 0.447 50 E N -0.783 119.417 120.200 -0.000 0.000 2.085 50 E HA -0.279 4.071 4.350 0.000 0.000 0.194 50 E C 2.031 178.630 176.600 -0.001 0.000 0.994 50 E CA 1.626 58.026 56.400 -0.000 0.000 0.801 50 E CB -0.116 29.584 29.700 -0.000 0.000 0.743 50 E HN 0.653 nan 8.360 nan 0.000 0.453 51 E N 0.246 120.446 120.200 -0.001 0.000 2.051 51 E HA -0.160 4.190 4.350 0.000 0.000 0.192 51 E C 1.801 178.400 176.600 -0.001 0.000 0.991 51 E CA 1.540 57.939 56.400 -0.001 0.000 0.799 51 E CB -0.328 29.372 29.700 -0.001 0.000 0.748 51 E HN 0.326 nan 8.360 nan 0.000 0.449 52 A N 0.392 123.212 122.820 -0.001 0.000 1.908 52 A HA -0.158 4.162 4.320 0.000 0.000 0.218 52 A C 2.288 179.872 177.584 -0.001 0.000 1.181 52 A CA 1.553 53.590 52.037 -0.001 0.000 0.627 52 A CB -0.787 18.212 19.000 -0.001 0.000 0.818 52 A HN 0.332 nan 8.150 nan 0.000 0.445 53 L N -0.651 120.572 121.223 -0.001 0.000 1.988 53 L HA -0.208 4.132 4.340 0.000 0.000 0.207 53 L C 2.578 179.447 176.870 -0.001 0.000 1.071 53 L CA 1.984 56.824 54.840 -0.001 0.000 0.744 53 L CB -0.509 41.550 42.059 -0.000 0.000 0.893 53 L HN 0.473 nan 8.230 nan 0.000 0.433 54 K N 0.682 121.081 120.400 -0.001 0.000 2.071 54 K HA -0.278 4.042 4.320 0.000 0.000 0.217 54 K C 2.018 178.617 176.600 -0.001 0.000 1.054 54 K CA 2.133 58.419 56.287 -0.001 0.000 0.937 54 K CB -0.286 32.213 32.500 -0.001 0.000 0.719 54 K HN 0.269 nan 8.250 nan 0.000 0.454 55 I N 0.545 121.114 120.570 -0.001 0.000 2.252 55 I HA -0.275 3.895 4.170 0.000 0.000 0.245 55 I C 2.715 178.831 176.117 -0.002 0.000 1.102 55 I CA 1.000 62.299 61.300 -0.002 0.000 1.385 55 I CB -0.299 37.700 38.000 -0.002 0.000 1.064 55 I HN 0.412 nan 8.210 nan 0.000 0.414 56 M N 1.030 120.629 119.600 -0.001 0.000 2.113 56 M HA -0.333 4.147 4.480 0.000 0.000 0.255 56 M C 2.500 178.799 176.300 -0.002 0.000 1.073 56 M CA 2.190 57.489 55.300 -0.001 0.000 1.091 56 M CB -0.255 32.344 32.600 -0.001 0.000 1.309 56 M HN 0.097 nan 8.290 nan 0.000 0.407 57 R N 0.460 120.959 120.500 -0.001 0.000 2.096 57 R HA -0.133 4.207 4.340 0.000 0.000 0.240 57 R C 2.144 178.442 176.300 -0.003 0.000 1.139 57 R CA 1.837 57.936 56.100 -0.002 0.000 0.952 57 R CB -0.639 29.660 30.300 -0.002 0.000 0.854 57 R HN 0.452 nan 8.270 nan 0.000 0.436 58 K N 0.245 120.643 120.400 -0.003 0.000 2.001 58 K HA -0.183 4.137 4.320 0.000 0.000 0.214 58 K C 2.232 178.829 176.600 -0.004 0.000 1.050 58 K CA 1.717 58.001 56.287 -0.004 0.000 0.934 58 K CB -0.482 32.015 32.500 -0.004 0.000 0.718 58 K HN 0.249 nan 8.250 nan 0.000 0.443 59 A N 1.694 124.512 122.820 -0.004 0.000 1.884 59 A HA -0.305 4.015 4.320 0.000 0.000 0.219 59 A C 2.152 179.734 177.584 -0.004 0.000 1.197 59 A CA 2.191 54.226 52.037 -0.004 0.000 0.637 59 A CB -0.755 18.244 19.000 -0.003 0.000 0.827 59 A HN 0.524 nan 8.150 nan 0.000 0.450 60 E N -0.580 119.618 120.200 -0.003 0.000 2.049 60 E HA -0.232 4.118 4.350 0.000 0.000 0.198 60 E C 2.268 178.866 176.600 -0.004 0.000 1.007 60 E CA 1.620 58.019 56.400 -0.002 0.000 0.809 60 E CB -0.236 29.463 29.700 -0.001 0.000 0.749 60 E HN 0.584 nan 8.360 nan 0.000 0.450 61 S N 0.034 115.731 115.700 -0.005 0.000 2.348 61 S HA -0.147 4.323 4.470 0.000 0.000 0.221 61 S C 2.083 176.677 174.600 -0.010 0.000 1.033 61 S CA 1.192 59.388 58.200 -0.006 0.000 1.010 61 S CB -0.413 62.784 63.200 -0.006 0.000 0.891 61 S HN 0.410 nan 8.310 nan 0.000 0.442 62 L N 0.749 121.966 121.223 -0.010 0.000 2.129 62 L HA -0.117 4.223 4.340 0.000 0.000 0.212 62 L C 2.160 179.021 176.870 -0.016 0.000 1.087 62 L CA 1.198 56.030 54.840 -0.013 0.000 0.757 62 L CB -0.316 41.736 42.059 -0.011 0.000 0.896 62 L HN 0.449 nan 8.230 nan 0.000 0.434 63 I N -0.918 119.645 120.570 -0.012 0.000 2.141 63 I HA -0.293 3.877 4.170 0.000 0.000 0.236 63 I C 2.169 178.276 176.117 -0.015 0.000 1.071 63 I CA 1.309 62.602 61.300 -0.011 0.000 1.345 63 I CB -0.477 37.520 38.000 -0.005 0.000 1.066 63 I HN 0.240 nan 8.210 nan 0.000 0.406 64 D N 1.268 121.662 120.400 -0.011 0.000 2.103 64 D HA -0.215 4.425 4.640 0.000 0.000 0.190 64 D C 2.148 178.431 176.300 -0.029 0.000 0.997 64 D CA 1.564 55.557 54.000 -0.011 0.000 0.833 64 D CB -0.208 40.589 40.800 -0.005 0.000 0.961 64 D HN 0.294 nan 8.370 nan 0.000 0.447 65 K N 0.761 121.143 120.400 -0.029 0.000 2.034 65 K HA -0.189 4.131 4.320 0.000 0.000 0.214 65 K C 2.256 178.817 176.600 -0.064 0.000 1.051 65 K CA 1.388 57.651 56.287 -0.041 0.000 0.931 65 K CB -0.256 32.226 32.500 -0.031 0.000 0.715 65 K HN 0.049 nan 8.250 nan 0.000 0.446 66 A N 1.510 124.298 122.820 -0.054 0.000 1.903 66 A HA -0.239 4.081 4.320 0.000 0.000 0.219 66 A C 2.297 179.816 177.584 -0.110 0.000 1.191 66 A CA 2.259 54.258 52.037 -0.064 0.000 0.638 66 A CB -0.852 18.124 19.000 -0.041 0.000 0.823 66 A HN 0.420 nan 8.150 nan 0.000 0.451 67 A N -1.095 121.662 122.820 -0.104 0.000 2.239 67 A HA 0.025 4.345 4.320 0.000 0.000 0.209 67 A C 1.895 179.249 177.584 -0.384 0.000 1.171 67 A CA 1.179 53.122 52.037 -0.157 0.000 0.768 67 A CB -0.342 18.648 19.000 -0.017 0.000 0.790 67 A HN 0.586 nan 8.150 nan 0.000 0.478 68 K N -0.129 120.103 120.400 -0.281 0.000 2.057 68 K HA -0.032 4.288 4.320 0.000 0.000 0.206 68 K C 1.452 177.768 176.600 -0.473 0.000 1.050 68 K CA 1.014 57.141 56.287 -0.267 0.000 0.935 68 K CB -0.129 32.299 32.500 -0.120 0.000 0.715 68 K HN 0.469 nan 8.250 nan 0.000 0.439 69 G N -0.328 108.229 108.800 -0.405 0.000 2.695 69 G HA2 0.061 4.021 3.960 0.000 0.000 0.213 69 G HA3 0.061 4.021 3.960 0.000 0.000 0.213 69 G C 0.463 175.153 174.900 -0.350 0.000 1.406 69 G CA -0.443 44.476 45.100 -0.302 0.000 1.049 69 G HN 0.028 nan 8.290 nan 0.000 0.573 70 S N -0.445 115.205 115.700 -0.084 0.000 2.562 70 S HA -0.002 4.468 4.470 0.000 0.000 0.221 70 S C 2.339 176.937 174.600 -0.004 0.000 0.975 70 S CA 1.006 59.220 58.200 0.024 0.000 0.918 70 S CB -0.121 63.105 63.200 0.044 0.000 0.772 70 S HN 0.572 nan 8.310 nan 0.000 0.531 71 T N 2.211 116.733 114.554 -0.054 0.000 2.607 71 T HA -0.088 4.262 4.350 0.000 0.000 0.267 71 T C 1.325 176.017 174.700 -0.014 0.000 1.049 71 T CA 1.299 63.378 62.100 -0.034 0.000 1.162 71 T CB -0.173 68.666 68.868 -0.048 0.000 0.863 71 T HN 0.346 nan 8.240 nan 0.000 0.424 72 L N -0.221 120.988 121.223 -0.023 0.000 3.298 72 L HA 0.395 4.735 4.340 0.000 0.000 0.296 72 L C -0.031 176.873 176.870 0.058 0.000 1.237 72 L CA -0.266 54.579 54.840 0.009 0.000 1.038 72 L CB -0.141 41.914 42.059 -0.007 0.000 1.423 72 L HN 0.128 nan 8.230 nan 0.000 0.605 73 H N 2.582 121.649 119.070 -0.005 0.000 3.181 73 H HA 0.092 4.648 4.556 -0.000 0.000 0.316 73 H C 0.287 175.612 175.328 -0.004 0.000 0.995 73 H CA 1.320 57.365 56.048 -0.004 0.000 1.332 73 H CB 0.447 30.206 29.762 -0.004 0.000 1.245 73 H HN 0.198 nan 8.280 nan 0.000 0.592 74 K N 0.789 121.315 120.400 0.210 0.000 9.745 74 K HA -0.136 4.184 4.320 0.000 0.000 1.119 74 K C 0.985 177.618 176.600 0.055 0.000 1.533 74 K CA 0.280 56.610 56.287 0.071 0.000 0.877 74 K CB -0.991 31.532 32.500 0.038 0.000 1.630 74 K HN 0.647 nan 8.250 nan 0.000 0.423 75 N N 0.876 119.592 118.700 0.027 0.000 2.512 75 N HA -0.005 4.735 4.740 0.000 0.000 0.183 75 N C 1.416 176.938 175.510 0.020 0.000 1.073 75 N CA 1.135 54.197 53.050 0.019 0.000 0.911 75 N CB -0.250 38.242 38.487 0.009 0.000 0.964 75 N HN 0.529 nan 8.380 nan 0.000 0.447 76 A N 1.318 124.153 122.820 0.027 0.000 1.902 76 A HA 0.004 4.324 4.320 0.000 0.000 0.217 76 A C 2.423 180.020 177.584 0.022 0.000 1.181 76 A CA 1.781 53.832 52.037 0.023 0.000 0.623 76 A CB -0.762 18.256 19.000 0.029 0.000 0.818 76 A HN 0.318 nan 8.150 nan 0.000 0.443 77 A N -0.039 122.799 122.820 0.030 0.000 1.858 77 A HA 0.124 4.444 4.320 0.000 0.000 0.216 77 A C 2.556 180.150 177.584 0.016 0.000 1.190 77 A CA 2.332 54.382 52.037 0.022 0.000 0.617 77 A CB -1.197 17.821 19.000 0.029 0.000 0.827 77 A HN 1.129 nan 8.150 nan 0.000 0.443 78 A N -0.418 122.412 122.820 0.018 0.000 1.908 78 A HA -0.221 4.099 4.320 0.000 0.000 0.218 78 A C 2.245 179.835 177.584 0.009 0.000 1.181 78 A CA 2.011 54.056 52.037 0.013 0.000 0.627 78 A CB -0.560 18.448 19.000 0.013 0.000 0.818 78 A HN 0.571 nan 8.150 nan 0.000 0.445 79 R N -0.709 119.797 120.500 0.010 0.000 2.096 79 R HA -0.177 4.163 4.340 0.000 0.000 0.240 79 R C 2.486 178.790 176.300 0.006 0.000 1.139 79 R CA 1.658 57.762 56.100 0.007 0.000 0.952 79 R CB -0.228 30.077 30.300 0.007 0.000 0.854 79 R HN 0.450 nan 8.270 nan 0.000 0.436 80 R N 0.813 121.317 120.500 0.006 0.000 2.088 80 R HA -0.163 4.177 4.340 0.000 0.000 0.232 80 R C 2.267 178.569 176.300 0.004 0.000 1.136 80 R CA 1.955 58.058 56.100 0.004 0.000 0.926 80 R CB -0.591 29.712 30.300 0.004 0.000 0.837 80 R HN 0.312 nan 8.270 nan 0.000 0.429 81 K N 0.442 120.845 120.400 0.004 0.000 2.001 81 K HA -0.174 4.146 4.320 0.000 0.000 0.214 81 K C 2.345 178.947 176.600 0.003 0.000 1.050 81 K CA 1.927 58.215 56.287 0.003 0.000 0.934 81 K CB -0.420 32.083 32.500 0.004 0.000 0.718 81 K HN 0.086 nan 8.250 nan 0.000 0.443 82 S N 0.857 116.559 115.700 0.004 0.000 2.377 82 S HA -0.221 4.249 4.470 0.000 0.000 0.224 82 S C 1.919 176.521 174.600 0.002 0.000 1.042 82 S CA 1.602 59.804 58.200 0.003 0.000 1.086 82 S CB -0.200 63.002 63.200 0.003 0.000 0.995 82 S HN 0.240 nan 8.310 nan 0.000 0.428 83 R N 0.310 120.811 120.500 0.003 0.000 2.211 83 R HA -0.062 4.278 4.340 0.000 0.000 0.240 83 R C 2.362 178.663 176.300 0.001 0.000 1.144 83 R CA 1.408 57.509 56.100 0.002 0.000 0.992 83 R CB -0.460 29.841 30.300 0.002 0.000 0.869 83 R HN 0.484 nan 8.270 nan 0.000 0.462 84 L N 0.089 121.313 121.223 0.001 0.000 2.071 84 L HA -0.013 4.327 4.340 0.000 0.000 0.201 84 L C 2.040 178.910 176.870 0.001 0.000 1.076 84 L CA 0.948 55.788 54.840 0.001 0.000 0.755 84 L CB -0.002 42.057 42.059 0.001 0.000 0.915 84 L HN 0.143 nan 8.230 nan 0.000 0.445 85 M N -0.580 119.021 119.600 0.001 0.000 2.623 85 M HA -0.198 4.282 4.480 0.000 0.000 0.258 85 M C 1.921 178.221 176.300 0.001 0.000 1.067 85 M CA 0.964 56.265 55.300 0.001 0.000 1.068 85 M CB -0.239 32.361 32.600 0.001 0.000 1.409 85 M HN 0.189 nan 8.290 nan 0.000 0.504 86 R N 0.864 121.365 120.500 0.001 0.000 2.043 86 R HA 0.032 4.372 4.340 0.000 0.000 0.221 86 R C 1.910 178.211 176.300 0.001 0.000 1.196 86 R CA 1.466 57.567 56.100 0.001 0.000 0.949 86 R CB -0.111 30.189 30.300 0.001 0.000 0.838 86 R HN 0.061 nan 8.270 nan 0.000 0.446 87 K N -0.322 120.078 120.400 0.001 0.000 2.044 87 K HA -0.167 4.153 4.320 0.000 0.000 0.210 87 K C 1.961 178.561 176.600 0.000 0.000 1.049 87 K CA 1.869 58.157 56.287 0.001 0.000 0.927 87 K CB -0.372 32.129 32.500 0.000 0.000 0.713 87 K HN 0.013 nan 8.250 nan 0.000 0.443 88 V N 1.154 121.068 119.914 0.000 0.000 2.255 88 V HA -0.303 3.817 4.120 0.000 0.000 0.247 88 V C 2.442 178.536 176.094 0.000 0.000 1.051 88 V CA 1.995 64.295 62.300 0.000 0.000 1.018 88 V CB -0.513 31.310 31.823 0.000 0.000 0.641 88 V HN 0.356 nan 8.190 nan 0.000 0.445 89 R N -0.501 119.999 120.500 0.000 0.000 2.083 89 R HA -0.262 4.079 4.340 0.000 0.000 0.237 89 R C 2.421 178.721 176.300 0.000 0.000 1.137 89 R CA 2.269 58.369 56.100 0.000 0.000 0.951 89 R CB -0.237 30.063 30.300 0.000 0.000 0.851 89 R HN 0.549 nan 8.270 nan 0.000 0.434 90 Q N 0.444 120.244 119.800 0.000 0.000 2.002 90 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 90 Q C 2.240 178.241 176.000 0.000 0.000 0.988 90 Q CA 2.072 57.875 55.803 0.000 0.000 0.843 90 Q CB -0.271 28.467 28.738 0.000 0.000 0.908 90 Q HN 0.345 nan 8.270 nan 0.000 0.420 91 L N -0.054 121.169 121.223 0.000 0.000 2.051 91 L HA -0.274 4.066 4.340 0.000 0.000 0.214 91 L C 2.309 179.179 176.870 0.000 0.000 1.076 91 L CA 1.148 55.988 54.840 0.000 0.000 0.758 91 L CB -0.515 41.544 42.059 0.000 0.000 0.890 91 L HN 0.300 nan 8.230 nan 0.000 0.433 92 L N -0.665 120.559 121.223 0.000 0.000 2.046 92 L HA -0.213 4.127 4.340 0.000 0.000 0.208 92 L C 2.540 179.410 176.870 0.000 0.000 1.077 92 L CA 1.280 56.120 54.840 0.000 0.000 0.747 92 L CB -0.450 41.609 42.059 0.000 0.000 0.896 92 L HN 0.289 nan 8.230 nan 0.000 0.432 93 E N 0.092 120.292 120.200 0.000 0.000 2.267 93 E HA -0.177 4.173 4.350 0.000 0.000 0.197 93 E C 1.460 178.061 176.600 0.000 0.000 0.998 93 E CA 0.828 57.228 56.400 0.000 0.000 0.830 93 E CB -0.116 29.584 29.700 0.000 0.000 0.751 93 E HN 0.447 nan 8.360 nan 0.000 0.491 94 A N 0.090 122.910 122.820 0.000 0.000 2.543 94 A HA 0.447 4.767 4.320 0.000 0.000 0.258 94 A C 0.853 178.437 177.584 0.000 0.000 1.391 94 A CA 0.782 52.819 52.037 0.000 0.000 1.066 94 A CB -0.381 18.619 19.000 0.000 0.000 0.972 94 A HN 0.251 nan 8.150 nan 0.000 0.560 95 A N -1.858 120.962 122.820 0.000 0.000 3.545 95 A HA 0.401 4.721 4.320 0.000 0.000 0.112 95 A C 1.079 178.663 177.584 0.000 0.000 1.304 95 A CA 0.392 52.429 52.037 0.000 0.000 1.229 95 A CB -0.921 18.079 19.000 0.000 0.000 0.906 95 A HN 1.589 nan 8.150 nan 0.000 0.426 96 G N 0.058 108.858 108.800 -0.000 0.000 2.504 96 G HA2 0.690 4.650 3.960 0.000 0.000 0.288 96 G HA3 0.690 4.650 3.960 0.000 0.000 0.288 96 G C 0.139 175.039 174.900 -0.000 0.000 1.182 96 G CA 0.479 45.579 45.100 -0.000 0.000 0.894 96 G HN 1.684 nan 8.290 nan 0.000 0.521 97 A N 1.270 124.090 122.820 -0.000 0.000 2.327 97 A HA 0.660 4.980 4.320 0.000 0.000 0.283 97 A C -1.865 175.719 177.584 -0.000 0.000 1.127 97 A CA -1.409 50.627 52.037 -0.000 0.000 0.810 97 A CB 0.667 19.667 19.000 -0.000 0.000 1.066 97 A HN 0.492 nan 8.150 nan 0.000 0.492 98 P HA 0.108 nan 4.420 nan 0.000 0.249 98 P C 0.641 177.941 177.300 -0.000 0.000 1.737 98 P CA 0.020 63.120 63.100 -0.000 0.000 1.128 98 P CB -0.056 31.644 31.700 0.000 0.000 1.942 99 L N 3.345 124.568 121.223 -0.000 0.000 1.910 99 L HA -0.172 4.168 4.340 0.000 0.000 0.221 99 L C 2.588 179.458 176.870 -0.000 0.000 1.084 99 L CA 1.384 56.224 54.840 -0.000 0.000 0.779 99 L CB -1.108 40.950 42.059 -0.000 0.000 0.888 99 L HN 0.147 nan 8.230 nan 0.000 0.432 100 I N 0.452 121.022 120.570 -0.000 0.000 2.315 100 I HA -0.224 3.946 4.170 0.000 0.000 0.251 100 I C 1.669 177.786 176.117 -0.000 0.000 1.125 100 I CA 1.337 62.637 61.300 -0.000 0.000 1.392 100 I CB -0.640 37.359 38.000 -0.000 0.000 1.065 100 I HN 0.615 nan 8.210 nan 0.000 0.424 101 G N 0.623 109.423 108.800 -0.000 0.000 2.320 101 G HA2 -0.337 3.623 3.960 0.000 0.000 0.291 101 G HA3 -0.337 3.623 3.960 0.000 0.000 0.291 101 G C 0.907 175.807 174.900 -0.000 0.000 0.994 101 G CA 0.511 45.611 45.100 -0.000 0.000 0.760 101 G HN 0.733 nan 8.290 nan 0.000 0.514 102 G N -0.741 108.059 108.800 -0.000 0.000 3.229 102 G HA2 0.460 4.420 3.960 0.000 0.000 0.214 102 G HA3 0.460 4.420 3.960 0.000 0.000 0.214 102 G C 1.035 175.935 174.900 -0.000 0.000 1.256 102 G CA 1.131 46.231 45.100 -0.000 0.000 1.042 102 G HN 1.338 nan 8.290 nan 0.000 0.497 103 G N -0.399 108.401 108.800 -0.000 0.000 3.128 103 G HA2 0.204 4.164 3.960 0.000 0.000 0.158 103 G HA3 0.204 4.164 3.960 0.000 0.000 0.158 103 G C 0.411 175.311 174.900 0.000 0.000 1.289 103 G CA -0.569 44.531 45.100 0.000 0.000 0.829 103 G HN 0.259 nan 8.290 nan 0.000 0.618 104 L N 2.262 123.485 121.223 0.000 0.000 2.482 104 L HA 0.421 4.761 4.340 0.000 0.000 0.273 104 L C 1.018 177.889 176.870 0.001 0.000 1.228 104 L CA -0.028 54.812 54.840 0.001 0.000 0.827 104 L CB 0.905 42.964 42.059 0.000 0.000 1.099 104 L HN 0.429 nan 8.230 nan 0.000 0.494 105 S N 1.224 116.924 115.700 0.001 0.000 2.565 105 S HA 0.673 5.143 4.470 0.000 0.000 0.290 105 S C 0.207 174.807 174.600 0.001 0.000 1.150 105 S CA -0.436 57.764 58.200 0.001 0.000 1.058 105 S CB 1.668 64.868 63.200 0.001 0.000 1.032 105 S HN 0.837 nan 8.310 nan 0.000 0.510 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486