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 2ic6_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMSTLKEVQD NITLHEQRLV TTRQKLKDAE RAVELDPDDV NKSTLQSRRA DATA SEQUENCE AVSALETKLG ELKRELADLI AAQKLA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.000 0 H C 0.000 175.328 175.328 0.000 0.000 0.000 0 H CA 0.000 56.048 56.048 -0.000 0.000 0.000 0 H CB 0.000 29.762 29.762 -0.001 0.000 0.000 1 M N 0.600 120.236 119.600 0.060 0.000 2.086 1 M HA -0.112 4.373 4.480 0.008 0.000 0.261 1 M C 2.462 178.784 176.300 0.037 0.000 1.067 1 M CA 2.057 57.384 55.300 0.044 0.000 1.116 1 M CB -0.839 31.773 32.600 0.021 0.000 1.348 1 M HN 0.371 nan 8.290 nan 0.000 0.407 2 S N -0.631 115.084 115.700 0.025 0.000 2.383 2 S HA -0.105 4.370 4.470 0.008 0.000 0.227 2 S C 1.881 176.500 174.600 0.032 0.000 1.026 2 S CA 1.784 59.997 58.200 0.022 0.000 0.981 2 S CB -1.064 62.143 63.200 0.011 0.000 0.818 2 S HN 0.454 nan 8.310 nan 0.000 0.472 3 T N 2.950 117.533 114.554 0.049 0.000 2.821 3 T HA 0.126 4.481 4.350 0.008 0.000 0.267 3 T C 1.730 176.458 174.700 0.046 0.000 1.046 3 T CA 1.261 63.395 62.100 0.056 0.000 1.139 3 T CB -0.546 68.377 68.868 0.091 0.000 0.871 3 T HN 0.271 nan 8.240 nan 0.000 0.454 4 L N 0.506 121.761 121.223 0.053 0.000 2.042 4 L HA -0.130 4.215 4.340 0.008 0.000 0.210 4 L C 2.743 179.628 176.870 0.025 0.000 1.076 4 L CA 1.446 56.308 54.840 0.035 0.000 0.749 4 L CB -0.367 41.716 42.059 0.040 0.000 0.893 4 L HN 0.190 nan 8.230 nan 0.000 0.432 5 K N -0.488 119.928 120.400 0.026 0.000 2.057 5 K HA -0.175 4.150 4.320 0.008 0.000 0.206 5 K C 2.109 178.722 176.600 0.022 0.000 1.050 5 K CA 1.045 57.345 56.287 0.021 0.000 0.935 5 K CB 0.116 32.627 32.500 0.019 0.000 0.715 5 K HN 0.182 nan 8.250 nan 0.000 0.439 6 E N 0.325 120.539 120.200 0.024 0.000 2.058 6 E HA -0.170 4.185 4.350 0.008 0.000 0.194 6 E C 2.056 178.671 176.600 0.026 0.000 0.997 6 E CA 1.145 57.560 56.400 0.025 0.000 0.801 6 E CB -0.194 29.521 29.700 0.025 0.000 0.746 6 E HN 0.115 nan 8.360 nan 0.000 0.450 7 V N 1.378 121.304 119.914 0.020 0.000 2.358 7 V HA -0.260 3.865 4.120 0.008 0.000 0.246 7 V C 2.435 178.538 176.094 0.015 0.000 1.047 7 V CA 1.712 64.019 62.300 0.012 0.000 1.035 7 V CB -0.521 31.303 31.823 0.001 0.000 0.658 7 V HN 0.251 nan 8.190 nan 0.000 0.452 8 Q N -0.293 119.518 119.800 0.017 0.000 2.096 8 Q HA -0.254 4.091 4.340 0.008 0.000 0.204 8 Q C 2.058 178.075 176.000 0.028 0.000 0.982 8 Q CA 1.945 57.759 55.803 0.019 0.000 0.850 8 Q CB -0.264 28.484 28.738 0.016 0.000 0.901 8 Q HN 0.602 nan 8.270 nan 0.000 0.422 9 D N 0.041 120.459 120.400 0.031 0.000 2.144 9 D HA -0.129 4.516 4.640 0.008 0.000 0.200 9 D C 1.542 177.878 176.300 0.060 0.000 0.978 9 D CA 0.829 54.850 54.000 0.036 0.000 0.833 9 D CB -0.327 40.491 40.800 0.029 0.000 0.961 9 D HN 0.128 nan 8.370 nan 0.000 0.470 10 N N 0.345 119.089 118.700 0.073 0.000 2.166 10 N HA -0.058 4.687 4.740 0.008 0.000 0.186 10 N C 1.796 177.423 175.510 0.196 0.000 1.019 10 N CA 0.559 53.694 53.050 0.142 0.000 0.856 10 N CB -0.157 38.388 38.487 0.098 0.000 0.993 10 N HN 0.176 nan 8.380 nan 0.000 0.426 11 I N -0.173 120.450 120.570 0.088 0.000 2.179 11 I HA -0.266 3.909 4.170 0.008 0.000 0.242 11 I C 1.923 178.096 176.117 0.094 0.000 1.088 11 I CA 1.151 62.494 61.300 0.071 0.000 1.357 11 I CB -0.585 37.430 38.000 0.025 0.000 1.051 11 I HN 0.139 nan 8.210 nan 0.000 0.409 12 T N 1.293 115.887 114.554 0.066 0.000 2.684 12 T HA -0.219 4.135 4.350 0.008 0.000 0.267 12 T C 1.857 176.585 174.700 0.047 0.000 1.036 12 T CA 1.600 63.728 62.100 0.047 0.000 1.148 12 T CB -0.409 68.477 68.868 0.031 0.000 0.863 12 T HN 0.190 nan 8.240 nan 0.000 0.436 13 L N 0.852 122.107 121.223 0.053 0.000 2.042 13 L HA -0.123 4.222 4.340 0.008 0.000 0.210 13 L C 2.317 179.154 176.870 -0.055 0.000 1.076 13 L CA 1.884 56.717 54.840 -0.012 0.000 0.749 13 L CB -0.793 41.247 42.059 -0.031 0.000 0.893 13 L HN 0.407 nan 8.230 nan 0.000 0.432 14 H N -0.756 118.315 119.070 0.001 0.000 2.428 14 H HA -0.043 4.519 4.556 0.009 0.000 0.296 14 H C 1.960 177.288 175.328 0.000 0.000 1.062 14 H CA 1.233 57.282 56.048 0.000 0.000 1.350 14 H CB 0.295 30.057 29.762 0.000 0.000 1.403 14 H HN 0.469 nan 8.280 nan 0.000 0.533 15 E N 0.929 121.191 120.200 0.104 0.000 2.077 15 E HA -0.172 4.183 4.350 0.008 0.000 0.193 15 E C 2.234 178.849 176.600 0.026 0.000 0.989 15 E CA 0.520 56.953 56.400 0.055 0.000 0.800 15 E CB -0.096 29.629 29.700 0.041 0.000 0.746 15 E HN 0.497 nan 8.360 nan 0.000 0.452 16 Q N 1.441 121.248 119.800 0.011 0.000 2.050 16 Q HA -0.172 4.173 4.340 0.008 0.000 0.202 16 Q C 2.110 178.101 176.000 -0.015 0.000 0.980 16 Q CA 1.357 57.156 55.803 -0.005 0.000 0.840 16 Q CB -0.136 28.594 28.738 -0.014 0.000 0.898 16 Q HN 0.200 nan 8.270 nan 0.000 0.424 17 R N 0.071 120.550 120.500 -0.035 0.000 2.105 17 R HA -0.160 4.185 4.340 0.008 0.000 0.239 17 R C 2.478 178.771 176.300 -0.012 0.000 1.135 17 R CA 1.292 57.365 56.100 -0.044 0.000 0.967 17 R CB -0.413 29.828 30.300 -0.099 0.000 0.861 17 R HN 0.227 nan 8.270 nan 0.000 0.442 18 L N 0.641 121.870 121.223 0.010 0.000 2.017 18 L HA -0.152 4.193 4.340 0.008 0.000 0.208 18 L C 2.060 178.935 176.870 0.009 0.000 1.073 18 L CA 1.611 56.462 54.840 0.019 0.000 0.745 18 L CB -0.410 41.669 42.059 0.032 0.000 0.894 18 L HN -0.089 nan 8.230 nan 0.000 0.432 19 V N -0.594 119.324 119.914 0.007 0.000 2.287 19 V HA -0.327 3.798 4.120 0.008 0.000 0.248 19 V C 2.477 178.571 176.094 -0.000 0.000 1.053 19 V CA 2.326 64.629 62.300 0.004 0.000 1.027 19 V CB -1.148 30.676 31.823 0.003 0.000 0.646 19 V HN 0.563 nan 8.190 nan 0.000 0.447 20 T N -0.490 114.061 114.554 -0.004 0.000 2.746 20 T HA -0.190 4.165 4.350 0.008 0.000 0.267 20 T C 1.912 176.609 174.700 -0.005 0.000 1.039 20 T CA 2.114 64.209 62.100 -0.007 0.000 1.142 20 T CB -0.401 68.460 68.868 -0.013 0.000 0.866 20 T HN 0.564 nan 8.240 nan 0.000 0.444 21 T N 1.537 116.088 114.554 -0.005 0.000 2.904 21 T HA 0.032 4.387 4.350 0.008 0.000 0.267 21 T C 2.098 176.799 174.700 0.001 0.000 1.059 21 T CA 0.609 62.707 62.100 -0.002 0.000 1.137 21 T CB -0.097 68.771 68.868 -0.000 0.000 0.879 21 T HN 0.302 nan 8.240 nan 0.000 0.467 22 R N 0.728 121.229 120.500 0.003 0.000 2.120 22 R HA -0.094 4.251 4.340 0.008 0.000 0.234 22 R C 2.617 178.918 176.300 0.002 0.000 1.123 22 R CA 1.078 57.180 56.100 0.003 0.000 0.975 22 R CB -0.174 30.128 30.300 0.005 0.000 0.866 22 R HN 0.215 nan 8.270 nan 0.000 0.446 23 Q N 1.289 121.089 119.800 0.000 0.000 2.079 23 Q HA -0.129 4.216 4.340 0.008 0.000 0.200 23 Q C 1.478 177.477 176.000 -0.000 0.000 0.974 23 Q CA 1.746 57.549 55.803 -0.000 0.000 0.840 23 Q CB 0.077 28.814 28.738 -0.001 0.000 0.898 23 Q HN 0.173 nan 8.270 nan 0.000 0.430 24 K N -0.325 120.075 120.400 -0.001 0.000 2.063 24 K HA -0.160 4.165 4.320 0.008 0.000 0.208 24 K C 1.976 178.575 176.600 -0.000 0.000 1.048 24 K CA 1.255 57.542 56.287 -0.001 0.000 0.928 24 K CB -0.343 32.156 32.500 -0.002 0.000 0.713 24 K HN 0.173 nan 8.250 nan 0.000 0.442 25 L N 2.038 123.261 121.223 0.001 0.000 2.012 25 L HA -0.195 4.150 4.340 0.008 0.000 0.210 25 L C 1.797 178.667 176.870 0.001 0.000 1.073 25 L CA 1.853 56.694 54.840 0.002 0.000 0.748 25 L CB -0.276 41.785 42.059 0.003 0.000 0.891 25 L HN 0.011 nan 8.230 nan 0.000 0.431 26 K N -0.529 119.871 120.400 0.001 0.000 2.063 26 K HA -0.181 4.144 4.320 0.008 0.000 0.208 26 K C 1.787 178.387 176.600 0.001 0.000 1.048 26 K CA 1.636 57.924 56.287 0.001 0.000 0.928 26 K CB -0.310 32.191 32.500 0.001 0.000 0.713 26 K HN 0.396 nan 8.250 nan 0.000 0.442 27 D N 0.524 120.924 120.400 0.000 0.000 2.117 27 D HA -0.119 4.526 4.640 0.008 0.000 0.197 27 D C 1.823 178.123 176.300 0.000 0.000 0.987 27 D CA 1.287 55.287 54.000 0.000 0.000 0.829 27 D CB -0.200 40.600 40.800 -0.000 0.000 0.961 27 D HN 0.202 nan 8.370 nan 0.000 0.460 28 A N 1.268 124.088 122.820 0.000 0.000 1.930 28 A HA -0.173 4.152 4.320 0.008 0.000 0.217 28 A C 2.033 179.617 177.584 0.001 0.000 1.175 28 A CA 1.175 53.212 52.037 0.000 0.000 0.627 28 A CB -0.290 18.710 19.000 0.001 0.000 0.815 28 A HN 0.059 nan 8.150 nan 0.000 0.443 29 E N -0.283 119.918 120.200 0.001 0.000 2.058 29 E HA -0.246 4.109 4.350 0.008 0.000 0.194 29 E C 2.196 178.796 176.600 0.001 0.000 0.997 29 E CA 1.598 57.998 56.400 0.001 0.000 0.801 29 E CB -0.316 29.384 29.700 0.001 0.000 0.746 29 E HN 0.510 nan 8.360 nan 0.000 0.450 30 R N 1.182 121.682 120.500 0.001 0.000 2.081 30 R HA -0.074 4.271 4.340 0.008 0.000 0.235 30 R C 2.110 178.410 176.300 0.000 0.000 1.131 30 R CA 1.702 57.802 56.100 0.000 0.000 0.960 30 R CB -0.800 29.500 30.300 0.000 0.000 0.856 30 R HN 0.151 nan 8.270 nan 0.000 0.436 31 A N -0.392 122.428 122.820 0.000 0.000 1.902 31 A HA -0.102 4.223 4.320 0.008 0.000 0.217 31 A C 2.317 179.902 177.584 0.000 0.000 1.181 31 A CA 1.820 53.857 52.037 0.000 0.000 0.623 31 A CB -0.679 18.321 19.000 0.000 0.000 0.818 31 A HN 0.190 nan 8.150 nan 0.000 0.443 32 V N -0.071 119.844 119.914 0.000 0.000 2.453 32 V HA -0.228 3.897 4.120 0.008 0.000 0.247 32 V C 2.465 178.560 176.094 0.000 0.000 1.048 32 V CA 2.097 64.397 62.300 0.001 0.000 1.049 32 V CB -0.666 31.157 31.823 0.001 0.000 0.672 32 V HN 0.772 nan 8.190 nan 0.000 0.457 33 E N 0.149 120.350 120.200 0.000 0.000 2.118 33 E HA -0.225 4.130 4.350 0.008 0.000 0.195 33 E C 2.163 178.763 176.600 0.000 0.000 0.992 33 E CA 1.441 57.841 56.400 0.000 0.000 0.804 33 E CB -0.069 29.631 29.700 0.000 0.000 0.741 33 E HN 0.580 nan 8.360 nan 0.000 0.458 34 L N -0.293 120.930 121.223 0.000 0.000 2.095 34 L HA 0.006 4.351 4.340 0.008 0.000 0.204 34 L C 0.672 177.542 176.870 0.000 0.000 1.080 34 L CA 0.583 55.423 54.840 0.000 0.000 0.759 34 L CB 0.300 42.359 42.059 0.000 0.000 0.914 34 L HN 0.065 nan 8.230 nan 0.000 0.439 35 D N -0.542 119.858 120.400 0.000 0.000 2.318 35 D HA 0.144 4.789 4.640 0.008 0.000 0.233 35 D C -2.530 173.771 176.300 0.000 0.000 1.348 35 D CA -1.500 52.500 54.000 0.000 0.000 0.983 35 D CB 1.507 42.307 40.800 0.000 0.000 1.416 35 D HN -0.160 nan 8.370 nan 0.000 0.558 36 P HA 0.170 nan 4.420 nan 0.000 0.220 36 P C -0.388 176.912 177.300 0.000 0.000 1.806 36 P CA -0.324 62.777 63.100 0.000 0.000 0.976 36 P CB -0.118 31.582 31.700 0.000 0.000 1.952 37 D N -0.476 119.924 120.400 0.000 0.000 2.411 37 D HA 0.038 4.683 4.640 0.008 0.000 0.251 37 D C 0.715 177.015 176.300 0.000 0.000 1.201 37 D CA -0.377 53.623 54.000 0.000 0.000 0.996 37 D CB 0.511 41.311 40.800 0.000 0.000 1.101 37 D HN -0.181 nan 8.370 nan 0.000 0.504 38 D N -0.262 120.139 120.400 0.000 0.000 2.123 38 D HA -0.120 4.525 4.640 0.008 0.000 0.196 38 D C 2.041 178.341 176.300 0.000 0.000 0.992 38 D CA 0.936 54.937 54.000 0.000 0.000 0.833 38 D CB -0.209 40.591 40.800 0.000 0.000 0.954 38 D HN 0.238 nan 8.370 nan 0.000 0.455 39 V N 1.484 121.399 119.914 0.000 0.000 2.307 39 V HA -0.200 3.925 4.120 0.008 0.000 0.245 39 V C 2.030 178.124 176.094 0.000 0.000 1.045 39 V CA 1.412 63.712 62.300 0.000 0.000 1.024 39 V CB -0.431 31.392 31.823 0.000 0.000 0.651 39 V HN 0.135 nan 8.190 nan 0.000 0.449 40 N N 0.259 118.960 118.700 0.000 0.000 2.166 40 N HA -0.131 4.614 4.740 0.008 0.000 0.186 40 N C 1.802 177.312 175.510 0.001 0.000 1.019 40 N CA 1.196 54.246 53.050 0.000 0.000 0.856 40 N CB -0.261 38.226 38.487 0.000 0.000 0.993 40 N HN 0.510 nan 8.380 nan 0.000 0.426 41 K N 0.133 120.534 120.400 0.001 0.000 2.097 41 K HA 0.004 4.329 4.320 0.008 0.000 0.205 41 K C 2.107 178.707 176.600 0.001 0.000 1.050 41 K CA 0.830 57.118 56.287 0.001 0.000 0.938 41 K CB -0.171 32.329 32.500 0.001 0.000 0.718 41 K HN 0.032 nan 8.250 nan 0.000 0.442 42 S N 0.350 116.051 115.700 0.001 0.000 2.368 42 S HA -0.120 4.355 4.470 0.008 0.000 0.224 42 S C 1.877 176.478 174.600 0.001 0.000 1.029 42 S CA 1.686 59.887 58.200 0.001 0.000 0.988 42 S CB -0.257 62.943 63.200 0.001 0.000 0.838 42 S HN 0.261 nan 8.310 nan 0.000 0.462 43 T N 2.815 117.370 114.554 0.001 0.000 2.684 43 T HA -0.104 4.251 4.350 0.008 0.000 0.267 43 T C 1.689 176.390 174.700 0.001 0.000 1.036 43 T CA 1.545 63.646 62.100 0.001 0.000 1.148 43 T CB -0.561 68.308 68.868 0.000 0.000 0.863 43 T HN 0.325 nan 8.240 nan 0.000 0.436 44 L N 1.290 122.514 121.223 0.001 0.000 2.017 44 L HA -0.062 4.283 4.340 0.008 0.000 0.208 44 L C 2.519 179.390 176.870 0.002 0.000 1.073 44 L CA 1.851 56.692 54.840 0.001 0.000 0.745 44 L CB -0.949 41.111 42.059 0.001 0.000 0.894 44 L HN 0.107 nan 8.230 nan 0.000 0.432 45 Q N -0.511 119.290 119.800 0.002 0.000 2.096 45 Q HA -0.172 4.173 4.340 0.008 0.000 0.204 45 Q C 2.237 178.238 176.000 0.003 0.000 0.982 45 Q CA 2.327 58.132 55.803 0.002 0.000 0.850 45 Q CB -0.486 28.253 28.738 0.002 0.000 0.901 45 Q HN 0.605 nan 8.270 nan 0.000 0.422 46 S N 0.104 115.806 115.700 0.003 0.000 2.355 46 S HA -0.081 4.394 4.470 0.008 0.000 0.222 46 S C 1.781 176.383 174.600 0.004 0.000 1.031 46 S CA 1.040 59.242 58.200 0.003 0.000 0.993 46 S CB -0.148 63.053 63.200 0.002 0.000 0.859 46 S HN 0.341 nan 8.310 nan 0.000 0.453 47 R N 1.399 121.901 120.500 0.003 0.000 2.081 47 R HA 0.094 4.439 4.340 0.008 0.000 0.235 47 R C 2.351 178.654 176.300 0.005 0.000 1.131 47 R CA 1.038 57.139 56.100 0.003 0.000 0.960 47 R CB -0.636 29.665 30.300 0.002 0.000 0.856 47 R HN 0.420 nan 8.270 nan 0.000 0.436 48 R N 0.311 120.814 120.500 0.004 0.000 2.083 48 R HA -0.063 4.282 4.340 0.008 0.000 0.237 48 R C 2.308 178.612 176.300 0.006 0.000 1.137 48 R CA 1.601 57.704 56.100 0.005 0.000 0.951 48 R CB -0.462 29.841 30.300 0.004 0.000 0.851 48 R HN 0.214 nan 8.270 nan 0.000 0.434 49 A N 1.119 123.943 122.820 0.006 0.000 1.902 49 A HA -0.120 4.205 4.320 0.008 0.000 0.217 49 A C 2.355 179.945 177.584 0.011 0.000 1.181 49 A CA 1.718 53.760 52.037 0.007 0.000 0.623 49 A CB -0.632 18.372 19.000 0.007 0.000 0.818 49 A HN 0.420 nan 8.150 nan 0.000 0.443 50 A N -0.666 122.160 122.820 0.010 0.000 1.898 50 A HA 0.035 4.360 4.320 0.008 0.000 0.216 50 A C 2.227 179.822 177.584 0.018 0.000 1.181 50 A CA 1.700 53.746 52.037 0.014 0.000 0.620 50 A CB -0.854 18.152 19.000 0.010 0.000 0.819 50 A HN 0.365 nan 8.150 nan 0.000 0.442 51 V N -0.146 119.777 119.914 0.014 0.000 2.295 51 V HA -0.211 3.914 4.120 0.008 0.000 0.246 51 V C 2.794 178.898 176.094 0.017 0.000 1.049 51 V CA 2.331 64.641 62.300 0.016 0.000 1.024 51 V CB -0.773 31.057 31.823 0.011 0.000 0.648 51 V HN 0.556 nan 8.190 nan 0.000 0.447 52 S N 0.215 115.923 115.700 0.013 0.000 2.382 52 S HA -0.166 4.309 4.470 0.008 0.000 0.228 52 S C 2.199 176.807 174.600 0.014 0.000 1.027 52 S CA 1.399 59.606 58.200 0.011 0.000 0.991 52 S CB -0.474 62.731 63.200 0.008 0.000 0.823 52 S HN 0.652 nan 8.310 nan 0.000 0.469 53 A N 1.252 124.083 122.820 0.018 0.000 1.933 53 A HA 0.023 4.348 4.320 0.008 0.000 0.218 53 A C 2.107 179.712 177.584 0.034 0.000 1.175 53 A CA 1.044 53.094 52.037 0.022 0.000 0.628 53 A CB -0.647 18.368 19.000 0.025 0.000 0.814 53 A HN 0.444 nan 8.150 nan 0.000 0.444 54 L N -0.777 120.475 121.223 0.048 0.000 2.046 54 L HA -0.207 4.138 4.340 0.008 0.000 0.208 54 L C 2.613 179.510 176.870 0.046 0.000 1.077 54 L CA 1.656 56.540 54.840 0.075 0.000 0.747 54 L CB -0.518 41.586 42.059 0.074 0.000 0.896 54 L HN 0.467 nan 8.230 nan 0.000 0.432 55 E N -0.638 119.578 120.200 0.028 0.000 2.058 55 E HA -0.204 4.151 4.350 0.008 0.000 0.194 55 E C 2.088 178.690 176.600 0.003 0.000 0.997 55 E CA 1.874 58.283 56.400 0.015 0.000 0.801 55 E CB -0.148 29.559 29.700 0.011 0.000 0.746 55 E HN 0.419 nan 8.360 nan 0.000 0.450 56 T N 0.937 115.492 114.554 0.002 0.000 2.746 56 T HA -0.181 4.174 4.350 0.008 0.000 0.267 56 T C 1.835 176.520 174.700 -0.024 0.000 1.039 56 T CA 1.599 63.694 62.100 -0.009 0.000 1.142 56 T CB -0.140 68.725 68.868 -0.005 0.000 0.866 56 T HN -0.021 nan 8.240 nan 0.000 0.444 57 K N 1.135 121.518 120.400 -0.029 0.000 2.057 57 K HA 0.061 4.386 4.320 0.008 0.000 0.207 57 K C 2.062 178.595 176.600 -0.112 0.000 1.049 57 K CA 1.200 57.439 56.287 -0.081 0.000 0.931 57 K CB -0.724 31.721 32.500 -0.091 0.000 0.714 57 K HN 0.282 nan 8.250 nan 0.000 0.440 58 L N -0.438 120.744 121.223 -0.068 0.000 2.083 58 L HA -0.107 4.238 4.340 0.008 0.000 0.209 58 L C 2.399 179.242 176.870 -0.045 0.000 1.083 58 L CA 1.523 56.331 54.840 -0.054 0.000 0.752 58 L CB -0.781 41.276 42.059 -0.002 0.000 0.899 58 L HN 0.475 nan 8.230 nan 0.000 0.433 59 G N -0.673 108.107 108.800 -0.033 0.000 2.422 59 G HA2 -0.227 3.738 3.960 0.008 0.000 0.218 59 G HA3 -0.227 3.738 3.960 0.008 0.000 0.218 59 G C 1.422 176.300 174.900 -0.036 0.000 1.146 59 G CA 0.563 45.646 45.100 -0.028 0.000 0.769 59 G HN 0.409 nan 8.290 nan 0.000 0.547 60 E N -0.014 120.158 120.200 -0.047 0.000 2.072 60 E HA -0.006 4.349 4.350 0.008 0.000 0.191 60 E C 2.559 179.124 176.600 -0.059 0.000 0.985 60 E CA 0.448 56.818 56.400 -0.050 0.000 0.801 60 E CB -0.167 29.500 29.700 -0.055 0.000 0.750 60 E HN 0.371 nan 8.360 nan 0.000 0.452 61 L N 0.887 122.060 121.223 -0.082 0.000 2.056 61 L HA -0.189 4.156 4.340 0.008 0.000 0.207 61 L C 2.313 179.151 176.870 -0.052 0.000 1.078 61 L CA 1.232 56.023 54.840 -0.082 0.000 0.749 61 L CB -0.262 41.724 42.059 -0.122 0.000 0.901 61 L HN 0.033 nan 8.230 nan 0.000 0.433 62 K N -0.200 120.175 120.400 -0.042 0.000 2.097 62 K HA -0.207 4.118 4.320 0.008 0.000 0.206 62 K C 2.212 178.795 176.600 -0.028 0.000 1.049 62 K CA 1.210 57.480 56.287 -0.028 0.000 0.933 62 K CB -0.133 32.355 32.500 -0.021 0.000 0.717 62 K HN 0.145 nan 8.250 nan 0.000 0.442 63 R N 1.720 122.202 120.500 -0.031 0.000 2.092 63 R HA -0.117 4.228 4.340 0.008 0.000 0.231 63 R C 1.710 177.989 176.300 -0.035 0.000 1.119 63 R CA 1.486 57.569 56.100 -0.030 0.000 0.970 63 R CB 0.060 30.343 30.300 -0.028 0.000 0.864 63 R HN 0.193 nan 8.270 nan 0.000 0.440 64 E N 0.329 120.506 120.200 -0.038 0.000 2.077 64 E HA -0.225 4.130 4.350 0.008 0.000 0.193 64 E C 1.922 178.497 176.600 -0.042 0.000 0.989 64 E CA 1.307 57.682 56.400 -0.042 0.000 0.800 64 E CB -0.177 29.498 29.700 -0.041 0.000 0.746 64 E HN 0.231 nan 8.360 nan 0.000 0.452 65 L N 1.104 122.306 121.223 -0.034 0.000 2.017 65 L HA -0.152 4.193 4.340 0.008 0.000 0.208 65 L C 2.229 179.080 176.870 -0.032 0.000 1.073 65 L CA 2.112 56.935 54.840 -0.028 0.000 0.745 65 L CB -0.674 41.374 42.059 -0.019 0.000 0.894 65 L HN 0.035 nan 8.230 nan 0.000 0.432 66 A N -0.855 121.947 122.820 -0.030 0.000 1.902 66 A HA -0.220 4.105 4.320 0.008 0.000 0.217 66 A C 1.992 179.552 177.584 -0.041 0.000 1.181 66 A CA 1.903 53.923 52.037 -0.029 0.000 0.623 66 A CB -0.851 18.135 19.000 -0.024 0.000 0.818 66 A HN 0.544 nan 8.150 nan 0.000 0.443 67 D N -0.064 120.306 120.400 -0.050 0.000 2.144 67 D HA -0.086 4.559 4.640 0.008 0.000 0.200 67 D C 1.924 178.162 176.300 -0.104 0.000 0.978 67 D CA 0.877 54.837 54.000 -0.067 0.000 0.833 67 D CB -0.316 40.446 40.800 -0.063 0.000 0.961 67 D HN 0.444 nan 8.370 nan 0.000 0.470 68 L N 0.453 121.610 121.223 -0.109 0.000 2.056 68 L HA -0.130 4.215 4.340 0.008 0.000 0.207 68 L C 2.353 179.153 176.870 -0.116 0.000 1.078 68 L CA 0.484 55.228 54.840 -0.160 0.000 0.749 68 L CB -0.147 41.854 42.059 -0.096 0.000 0.901 68 L HN 0.052 nan 8.230 nan 0.000 0.433 69 I N 0.121 120.657 120.570 -0.058 0.000 2.226 69 I HA -0.274 3.901 4.170 0.008 0.000 0.245 69 I C 2.801 178.900 176.117 -0.030 0.000 1.100 69 I CA 1.644 62.927 61.300 -0.028 0.000 1.374 69 I CB -1.265 36.724 38.000 -0.017 0.000 1.057 69 I HN 0.205 nan 8.210 nan 0.000 0.413 70 A N 0.788 123.582 122.820 -0.043 0.000 1.902 70 A HA -0.101 4.224 4.320 0.008 0.000 0.217 70 A C 2.574 180.134 177.584 -0.039 0.000 1.181 70 A CA 1.886 53.902 52.037 -0.034 0.000 0.623 70 A CB -0.712 18.267 19.000 -0.036 0.000 0.818 70 A HN 0.417 nan 8.150 nan 0.000 0.443 71 A N -0.957 121.812 122.820 -0.085 0.000 1.902 71 A HA -0.180 4.145 4.320 0.008 0.000 0.217 71 A C 2.155 179.748 177.584 0.016 0.000 1.181 71 A CA 2.090 54.072 52.037 -0.092 0.000 0.623 71 A CB -0.527 18.283 19.000 -0.317 0.000 0.818 71 A HN 0.527 nan 8.150 nan 0.000 0.443 72 Q N 0.256 120.077 119.800 0.036 0.000 2.084 72 Q HA -0.186 4.159 4.340 0.008 0.000 0.202 72 Q C 1.997 178.038 176.000 0.067 0.000 0.978 72 Q CA 2.348 58.226 55.803 0.126 0.000 0.844 72 Q CB -0.359 28.442 28.738 0.105 0.000 0.898 72 Q HN 0.663 nan 8.270 nan 0.000 0.426 73 K N -0.537 119.883 120.400 0.032 0.000 2.113 73 K HA -0.126 4.199 4.320 0.008 0.000 0.208 73 K C 1.350 177.965 176.600 0.024 0.000 1.047 73 K CA 1.435 57.734 56.287 0.021 0.000 0.928 73 K CB -0.086 32.419 32.500 0.009 0.000 0.716 73 K HN 0.330 nan 8.250 nan 0.000 0.446 74 L N 0.223 121.463 121.223 0.027 0.000 2.607 74 L HA 0.224 4.569 4.340 0.008 0.000 0.228 74 L C 0.948 177.841 176.870 0.037 0.000 1.123 74 L CA -0.493 54.362 54.840 0.026 0.000 0.890 74 L CB 0.139 42.209 42.059 0.018 0.000 1.103 74 L HN 0.127 nan 8.230 nan 0.000 0.468 75 A N 0.000 122.853 122.820 0.055 0.000 2.254 75 A HA 0.000 4.325 4.320 0.008 0.000 0.244 75 A CA 0.000 52.071 52.037 0.057 0.000 0.836 75 A CB 0.000 19.049 19.000 0.082 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486