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 1nji_1_T DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.622 174.600 0.037 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 2 W N 3.419 124.718 121.300 -0.001 0.000 2.261 2 W HA 0.572 5.232 4.660 0.000 0.000 0.323 2 W C -0.762 175.755 176.519 -0.004 0.000 1.243 2 W CA -0.415 56.929 57.345 -0.000 0.000 1.210 2 W CB 0.019 29.479 29.460 -0.000 0.000 1.149 2 W HN 0.497 nan 8.180 nan 0.000 0.562 3 D N 1.761 122.304 120.400 0.239 0.000 2.264 3 D HA 0.139 4.779 4.640 0.000 0.000 0.249 3 D C 1.210 177.681 176.300 0.285 0.000 1.070 3 D CA -0.463 53.604 54.000 0.112 0.000 0.912 3 D CB 2.884 43.734 40.800 0.084 0.000 1.193 3 D HN 0.110 nan 8.370 nan 0.000 0.427 4 V N 1.671 121.668 119.914 0.139 0.000 2.244 4 V HA -0.120 4.000 4.120 0.000 0.000 0.244 4 V C 1.314 177.495 176.094 0.144 0.000 1.042 4 V CA 1.012 63.446 62.300 0.223 0.000 1.006 4 V CB -0.176 31.693 31.823 0.076 0.000 0.641 4 V HN 0.483 nan 8.190 nan 0.000 0.446 5 I N 0.258 120.863 120.570 0.059 0.000 2.474 5 I HA 0.101 4.271 4.170 0.000 0.000 0.287 5 I C 1.161 177.330 176.117 0.087 0.000 1.048 5 I CA 0.318 61.640 61.300 0.036 0.000 1.383 5 I CB 1.001 38.995 38.000 -0.011 0.000 1.412 5 I HN 0.140 nan 8.210 nan 0.000 0.531 6 K N 3.512 123.952 120.400 0.065 0.000 2.225 6 K HA 0.156 4.476 4.320 0.000 0.000 0.204 6 K C -0.530 176.160 176.600 0.149 0.000 1.047 6 K CA 0.356 56.678 56.287 0.059 0.000 0.970 6 K CB 0.401 32.866 32.500 -0.058 0.000 0.939 6 K HN 0.820 nan 8.250 nan 0.000 0.472 7 H N -2.839 116.365 119.070 0.224 0.000 2.984 7 H HA 0.269 4.825 4.556 0.000 0.000 0.298 7 H C -3.297 172.176 175.328 0.242 0.000 1.378 7 H CA -1.960 54.221 56.048 0.221 0.000 1.241 7 H CB 0.249 30.089 29.762 0.130 0.000 1.894 7 H HN -0.233 nan 8.280 nan 0.000 0.511 8 P HA 0.083 nan 4.420 nan 0.000 0.271 8 P C -0.571 176.834 177.300 0.175 0.000 1.220 8 P CA 0.047 63.175 63.100 0.046 0.000 0.768 8 P CB 0.248 31.917 31.700 -0.052 0.000 0.848 9 H N 4.086 123.125 119.070 -0.052 0.000 2.969 9 H HA 0.221 4.777 4.556 0.000 0.000 0.269 9 H C -0.805 174.488 175.328 -0.058 0.000 1.223 9 H CA -0.293 55.765 56.048 0.017 0.000 1.400 9 H CB 0.280 30.031 29.762 -0.017 0.000 1.500 9 H HN 0.118 nan 8.280 nan 0.000 0.486 10 V N 6.649 126.414 119.914 -0.249 0.000 2.318 10 V HA 0.416 4.536 4.120 0.000 0.000 0.271 10 V C -0.449 175.492 176.094 -0.255 0.000 1.030 10 V CA 0.169 62.343 62.300 -0.210 0.000 0.844 10 V CB 0.914 32.654 31.823 -0.138 0.000 1.015 10 V HN 0.932 nan 8.190 nan 0.000 0.460 11 T N 1.381 115.817 114.554 -0.196 0.000 2.816 11 T HA 0.503 4.853 4.350 0.000 0.000 0.299 11 T C 0.629 175.276 174.700 -0.087 0.000 1.230 11 T CA -0.115 61.898 62.100 -0.144 0.000 1.007 11 T CB 1.699 70.488 68.868 -0.131 0.000 1.289 11 T HN 0.472 nan 8.240 nan 0.000 0.508 12 E N 0.935 121.093 120.200 -0.071 0.000 2.086 12 E HA -0.212 4.138 4.350 0.000 0.000 0.205 12 E C 1.889 178.443 176.600 -0.075 0.000 1.027 12 E CA 1.878 58.236 56.400 -0.070 0.000 0.830 12 E CB -0.196 29.472 29.700 -0.052 0.000 0.751 12 E HN 0.738 nan 8.360 nan 0.000 0.456 13 K N 0.383 120.757 120.400 -0.043 0.000 2.097 13 K HA -0.110 4.210 4.320 0.000 0.000 0.206 13 K C 2.135 178.707 176.600 -0.047 0.000 1.049 13 K CA 1.196 57.462 56.287 -0.036 0.000 0.933 13 K CB -0.168 32.334 32.500 0.003 0.000 0.717 13 K HN 0.188 nan 8.250 nan 0.000 0.442 14 A N 0.864 123.668 122.820 -0.027 0.000 1.933 14 A HA -0.152 4.168 4.320 0.000 0.000 0.218 14 A C 2.036 179.562 177.584 -0.096 0.000 1.175 14 A CA 1.329 53.345 52.037 -0.035 0.000 0.628 14 A CB -0.347 18.648 19.000 -0.007 0.000 0.814 14 A HN 0.258 nan 8.150 nan 0.000 0.444 15 M N 0.392 119.920 119.600 -0.121 0.000 2.086 15 M HA -0.106 4.374 4.480 0.000 0.000 0.261 15 M C 1.694 177.846 176.300 -0.245 0.000 1.067 15 M CA 1.208 56.411 55.300 -0.161 0.000 1.116 15 M CB -1.788 30.720 32.600 -0.154 0.000 1.348 15 M HN 0.400 nan 8.290 nan 0.000 0.407 16 N N 1.015 119.540 118.700 -0.291 0.000 2.104 16 N HA -0.168 4.572 4.740 0.000 0.000 0.190 16 N C 1.267 176.594 175.510 -0.304 0.000 1.024 16 N CA 1.483 54.247 53.050 -0.477 0.000 0.853 16 N CB -0.487 37.804 38.487 -0.328 0.000 1.008 16 N HN 0.352 nan 8.380 nan 0.000 0.424 17 D N 0.413 120.729 120.400 -0.141 0.000 2.178 17 D HA -0.071 4.569 4.640 0.000 0.000 0.202 17 D C 1.944 178.215 176.300 -0.047 0.000 0.974 17 D CA 0.443 54.411 54.000 -0.054 0.000 0.841 17 D CB -0.074 40.705 40.800 -0.036 0.000 0.953 17 D HN 0.270 nan 8.370 nan 0.000 0.478 18 M N 0.133 119.678 119.600 -0.091 0.000 2.160 18 M HA -0.118 4.362 4.480 0.000 0.000 0.264 18 M C 0.834 177.111 176.300 -0.039 0.000 1.073 18 M CA 1.471 56.730 55.300 -0.068 0.000 1.142 18 M CB 0.229 32.773 32.600 -0.093 0.000 1.358 18 M HN -0.183 nan 8.290 nan 0.000 0.422 19 D N -0.109 120.230 120.400 -0.103 0.000 2.149 19 D HA -0.069 4.571 4.640 0.000 0.000 0.201 19 D C 1.741 178.212 176.300 0.285 0.000 0.972 19 D CA 1.438 55.434 54.000 -0.006 0.000 0.835 19 D CB -0.185 40.513 40.800 -0.171 0.000 0.966 19 D HN 0.492 nan 8.370 nan 0.000 0.476 20 F N -0.014 119.932 119.950 -0.007 0.000 2.714 20 F HA 0.185 4.712 4.527 0.000 0.000 0.294 20 F C 1.758 177.556 175.800 -0.003 0.000 1.120 20 F CA -0.005 57.993 58.000 -0.004 0.000 1.398 20 F CB 0.589 39.586 39.000 -0.004 0.000 1.120 20 F HN -0.210 nan 8.300 nan 0.000 0.589 21 Q N -0.293 119.608 119.800 0.168 0.000 2.103 21 Q HA 0.072 4.412 4.340 0.000 0.000 0.219 21 Q C -0.349 175.687 176.000 0.059 0.000 0.784 21 Q CA -0.169 55.692 55.803 0.097 0.000 1.014 21 Q CB 0.612 29.397 28.738 0.078 0.000 1.183 21 Q HN 0.150 nan 8.270 nan 0.000 0.469 22 N N 1.868 120.600 118.700 0.053 0.000 2.740 22 N HA -0.173 4.567 4.740 0.000 0.000 0.248 22 N C -1.473 174.049 175.510 0.020 0.000 1.062 22 N CA 0.928 53.997 53.050 0.033 0.000 0.704 22 N CB -0.507 38.002 38.487 0.036 0.000 0.968 22 N HN 0.191 nan 8.380 nan 0.000 0.547 23 K N 0.134 120.539 120.400 0.008 0.000 2.259 23 K HA 0.598 4.918 4.320 0.000 0.000 0.249 23 K C -0.366 176.213 176.600 -0.035 0.000 0.942 23 K CA -0.751 55.537 56.287 0.002 0.000 0.816 23 K CB 1.579 34.083 32.500 0.006 0.000 1.155 23 K HN 0.051 nan 8.250 nan 0.000 0.428 24 L N 2.288 123.493 121.223 -0.029 0.000 2.346 24 L HA 0.412 4.752 4.340 0.000 0.000 0.274 24 L C -0.475 176.288 176.870 -0.178 0.000 1.007 24 L CA -0.821 53.927 54.840 -0.154 0.000 0.818 24 L CB 1.941 43.919 42.059 -0.135 0.000 1.284 24 L HN 0.472 nan 8.230 nan 0.000 0.424 25 Q N 2.129 121.713 119.800 -0.360 0.000 2.312 25 Q HA 0.638 4.978 4.340 0.000 0.000 0.263 25 Q C -1.579 174.149 176.000 -0.453 0.000 0.995 25 Q CA -0.486 55.186 55.803 -0.219 0.000 0.853 25 Q CB 2.574 31.272 28.738 -0.066 0.000 1.300 25 Q HN 0.334 nan 8.270 nan 0.000 0.448 26 F N 0.026 119.974 119.950 -0.003 0.000 2.620 26 F HA 0.702 5.229 4.527 0.000 0.000 0.320 26 F C -0.323 175.437 175.800 -0.067 0.000 1.069 26 F CA -1.139 56.856 58.000 -0.010 0.000 0.953 26 F CB 1.536 40.520 39.000 -0.026 0.000 1.322 26 F HN 0.486 nan 8.300 nan 0.000 0.479 27 A N 1.570 124.414 122.820 0.040 0.000 2.258 27 A HA 0.755 5.075 4.320 0.000 0.000 0.316 27 A C -0.821 176.716 177.584 -0.079 0.000 1.279 27 A CA -0.554 51.402 52.037 -0.135 0.000 0.876 27 A CB 0.395 19.083 19.000 -0.520 0.000 1.170 27 A HN 0.854 nan 8.150 nan 0.000 0.520 28 V N -0.035 119.864 119.914 -0.024 0.000 3.113 28 V HA 0.577 4.697 4.120 0.000 0.000 0.316 28 V C -0.118 175.967 176.094 -0.016 0.000 1.125 28 V CA -1.093 61.210 62.300 0.006 0.000 1.026 28 V CB 1.670 33.510 31.823 0.027 0.000 1.080 28 V HN 0.759 nan 8.190 nan 0.000 0.444 29 D N 1.954 122.362 120.400 0.013 0.000 2.425 29 D HA 0.013 4.653 4.640 0.000 0.000 0.247 29 D C 0.775 176.965 176.300 -0.183 0.000 1.147 29 D CA 0.380 54.314 54.000 -0.110 0.000 0.879 29 D CB 1.364 42.064 40.800 -0.167 0.000 1.179 29 D HN 0.877 nan 8.370 nan 0.000 0.456 30 D N 3.262 123.534 120.400 -0.213 0.000 2.392 30 D HA -0.150 4.490 4.640 0.000 0.000 0.228 30 D C 0.825 176.991 176.300 -0.224 0.000 1.003 30 D CA 0.335 54.229 54.000 -0.176 0.000 0.917 30 D CB 0.031 40.748 40.800 -0.140 0.000 0.890 30 D HN 0.419 nan 8.370 nan 0.000 0.532 31 R N 0.109 120.365 120.500 -0.407 0.000 2.362 31 R HA 0.322 4.662 4.340 0.000 0.000 0.227 31 R C 0.743 176.997 176.300 -0.077 0.000 0.905 31 R CA -0.091 55.794 56.100 -0.359 0.000 1.067 31 R CB 0.658 30.523 30.300 -0.725 0.000 1.078 31 R HN 0.058 nan 8.270 nan 0.000 0.516 32 A N 1.804 124.621 122.820 -0.006 0.000 2.331 32 A HA 0.373 4.693 4.320 0.000 0.000 0.283 32 A C 0.469 178.106 177.584 0.089 0.000 1.142 32 A CA -0.453 51.701 52.037 0.194 0.000 0.812 32 A CB 0.642 19.790 19.000 0.245 0.000 1.074 32 A HN 0.266 nan 8.150 nan 0.000 0.497 33 S N 1.978 117.735 115.700 0.094 0.000 2.693 33 S HA 0.329 4.799 4.470 0.000 0.000 0.276 33 S C 0.802 175.424 174.600 0.038 0.000 1.192 33 S CA -0.399 57.831 58.200 0.051 0.000 0.994 33 S CB 0.917 64.146 63.200 0.048 0.000 1.012 33 S HN 0.647 nan 8.310 nan 0.000 0.550 34 K N 0.628 121.041 120.400 0.023 0.000 2.063 34 K HA -0.060 4.260 4.320 0.000 0.000 0.208 34 K C 2.263 178.870 176.600 0.013 0.000 1.048 34 K CA 1.422 57.719 56.287 0.016 0.000 0.928 34 K CB -0.989 31.518 32.500 0.012 0.000 0.713 34 K HN 0.802 nan 8.250 nan 0.000 0.442 35 G N 1.633 110.442 108.800 0.015 0.000 2.446 35 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 35 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 35 G C 1.187 176.091 174.900 0.006 0.000 1.168 35 G CA 0.821 45.926 45.100 0.010 0.000 0.771 35 G HN 0.345 nan 8.290 nan 0.000 0.551 36 E N -0.021 120.190 120.200 0.019 0.000 2.110 36 E HA -0.074 4.276 4.350 0.000 0.000 0.193 36 E C 2.719 179.320 176.600 0.002 0.000 0.988 36 E CA 0.899 57.309 56.400 0.016 0.000 0.804 36 E CB -0.137 29.598 29.700 0.058 0.000 0.745 36 E HN 0.324 nan 8.360 nan 0.000 0.458 37 V N 1.543 121.461 119.914 0.005 0.000 2.358 37 V HA -0.259 3.861 4.120 0.000 0.000 0.246 37 V C 2.363 178.423 176.094 -0.055 0.000 1.047 37 V CA 1.789 64.071 62.300 -0.030 0.000 1.035 37 V CB -0.713 31.099 31.823 -0.018 0.000 0.658 37 V HN 0.304 nan 8.190 nan 0.000 0.452 38 A N 0.134 122.937 122.820 -0.027 0.000 1.858 38 A HA -0.255 4.065 4.320 0.000 0.000 0.216 38 A C 2.017 179.586 177.584 -0.026 0.000 1.190 38 A CA 2.119 54.142 52.037 -0.023 0.000 0.617 38 A CB -0.684 18.312 19.000 -0.006 0.000 0.827 38 A HN 0.542 nan 8.150 nan 0.000 0.443 39 D N 0.133 120.520 120.400 -0.022 0.000 2.078 39 D HA -0.095 4.545 4.640 0.000 0.000 0.193 39 D C 2.326 178.609 176.300 -0.029 0.000 0.990 39 D CA 1.742 55.729 54.000 -0.022 0.000 0.827 39 D CB -0.799 39.987 40.800 -0.024 0.000 0.975 39 D HN 0.396 nan 8.370 nan 0.000 0.451 40 A N 0.941 123.735 122.820 -0.044 0.000 1.915 40 A HA -0.233 4.087 4.320 0.000 0.000 0.220 40 A C 2.612 180.174 177.584 -0.036 0.000 1.198 40 A CA 2.100 54.106 52.037 -0.051 0.000 0.647 40 A CB -1.025 17.937 19.000 -0.064 0.000 0.825 40 A HN 0.174 nan 8.150 nan 0.000 0.456 41 V N 0.034 119.905 119.914 -0.072 0.000 2.332 41 V HA -0.292 3.828 4.120 0.000 0.000 0.248 41 V C 2.433 178.598 176.094 0.118 0.000 1.055 41 V CA 2.374 64.648 62.300 -0.043 0.000 1.038 41 V CB -0.898 30.804 31.823 -0.201 0.000 0.651 41 V HN 0.670 nan 8.190 nan 0.000 0.450 42 E N -0.105 120.126 120.200 0.051 0.000 2.072 42 E HA -0.228 4.122 4.350 0.000 0.000 0.191 42 E C 2.191 178.829 176.600 0.063 0.000 0.985 42 E CA 1.375 57.815 56.400 0.066 0.000 0.801 42 E CB -0.177 29.540 29.700 0.030 0.000 0.750 42 E HN 0.694 nan 8.360 nan 0.000 0.452 43 E N 0.481 120.696 120.200 0.024 0.000 2.204 43 E HA -0.155 4.195 4.350 0.000 0.000 0.194 43 E C 2.112 178.688 176.600 -0.040 0.000 0.989 43 E CA 0.575 56.970 56.400 -0.009 0.000 0.824 43 E CB 0.108 29.791 29.700 -0.028 0.000 0.756 43 E HN 0.161 nan 8.360 nan 0.000 0.477 44 Q N -0.748 119.025 119.800 -0.044 0.000 2.250 44 Q HA -0.025 4.315 4.340 0.000 0.000 0.200 44 Q C 0.861 176.590 176.000 -0.452 0.000 0.941 44 Q CA 1.044 56.687 55.803 -0.267 0.000 0.872 44 Q CB 0.356 28.871 28.738 -0.372 0.000 0.965 44 Q HN 0.447 nan 8.270 nan 0.000 0.480 45 Y N -0.217 120.087 120.300 0.007 0.000 2.500 45 Y HA 0.194 4.744 4.550 0.000 0.000 0.246 45 Y C -0.095 175.820 175.900 0.025 0.000 1.146 45 Y CA -0.825 57.295 58.100 0.032 0.000 1.230 45 Y CB 0.716 39.216 38.460 0.067 0.000 1.214 45 Y HN -0.001 nan 8.280 nan 0.000 0.526 46 D N 1.884 122.359 120.400 0.124 0.000 2.927 46 D HA -0.130 4.510 4.640 0.000 0.000 0.236 46 D C -0.706 175.649 176.300 0.092 0.000 1.163 46 D CA 1.039 55.086 54.000 0.078 0.000 0.801 46 D CB -0.680 40.150 40.800 0.050 0.000 0.975 46 D HN 0.266 nan 8.370 nan 0.000 0.413 47 V N -1.349 118.621 119.914 0.093 0.000 3.165 47 V HA 0.805 4.925 4.120 0.000 0.000 0.309 47 V C 0.019 176.144 176.094 0.052 0.000 1.267 47 V CA -0.605 61.740 62.300 0.075 0.000 1.067 47 V CB 2.292 34.168 31.823 0.087 0.000 1.082 47 V HN 0.103 nan 8.190 nan 0.000 0.451 48 T N 1.327 115.905 114.554 0.041 0.000 2.788 48 T HA 0.575 4.925 4.350 0.000 0.000 0.296 48 T C -0.451 174.266 174.700 0.028 0.000 1.009 48 T CA -0.214 61.904 62.100 0.030 0.000 0.949 48 T CB 1.083 69.965 68.868 0.024 0.000 0.946 48 T HN 0.706 nan 8.240 nan 0.000 0.453 49 V N 4.685 124.613 119.914 0.023 0.000 2.455 49 V HA 0.150 4.270 4.120 0.000 0.000 0.273 49 V C 1.180 177.285 176.094 0.018 0.000 1.045 49 V CA -0.117 62.195 62.300 0.021 0.000 0.976 49 V CB 1.031 32.862 31.823 0.013 0.000 0.993 49 V HN 0.824 nan 8.190 nan 0.000 0.475 50 E N 2.939 123.151 120.200 0.020 0.000 2.102 50 E HA 0.055 4.405 4.350 0.000 0.000 0.190 50 E C 0.652 177.261 176.600 0.016 0.000 0.971 50 E CA 0.581 56.991 56.400 0.017 0.000 0.821 50 E CB 0.487 30.198 29.700 0.018 0.000 0.777 50 E HN 0.775 nan 8.360 nan 0.000 0.460 51 Q N -0.194 119.617 119.800 0.019 0.000 2.418 51 Q HA 0.441 4.781 4.340 0.000 0.000 0.282 51 Q C -1.848 174.165 176.000 0.021 0.000 1.044 51 Q CA -0.486 55.328 55.803 0.018 0.000 0.813 51 Q CB 2.428 31.176 28.738 0.017 0.000 1.428 51 Q HN -0.134 nan 8.270 nan 0.000 0.402 52 V N 2.940 122.865 119.914 0.018 0.000 2.638 52 V HA 0.543 4.663 4.120 0.000 0.000 0.306 52 V C -0.803 175.301 176.094 0.017 0.000 1.052 52 V CA -0.778 61.535 62.300 0.022 0.000 0.885 52 V CB 2.027 33.860 31.823 0.017 0.000 0.999 52 V HN 0.775 nan 8.190 nan 0.000 0.424 53 N N 2.088 120.799 118.700 0.017 0.000 2.314 53 N HA 0.645 5.385 4.740 0.000 0.000 0.294 53 N C -0.603 174.910 175.510 0.004 0.000 1.029 53 N CA -0.380 52.675 53.050 0.008 0.000 0.845 53 N CB 2.900 41.390 38.487 0.005 0.000 1.321 53 N HN 0.831 nan 8.380 nan 0.000 0.481 54 T N -1.016 113.537 114.554 -0.002 0.000 2.949 54 T HA 0.497 4.847 4.350 0.000 0.000 0.287 54 T C -0.541 174.146 174.700 -0.021 0.000 1.034 54 T CA -0.736 61.358 62.100 -0.010 0.000 1.018 54 T CB 2.597 71.460 68.868 -0.007 0.000 1.135 54 T HN 0.488 nan 8.240 nan 0.000 0.532 55 Q N 0.799 120.580 119.800 -0.032 0.000 2.364 55 Q HA 0.213 4.553 4.340 0.000 0.000 0.257 55 Q C -1.801 174.173 176.000 -0.044 0.000 0.956 55 Q CA -0.665 55.116 55.803 -0.038 0.000 0.924 55 Q CB 1.581 30.291 28.738 -0.047 0.000 1.413 55 Q HN 0.728 nan 8.270 nan 0.000 0.418 56 N N 2.751 121.429 118.700 -0.037 0.000 2.415 56 N HA 0.189 4.929 4.740 0.000 0.000 0.246 56 N C -0.809 174.680 175.510 -0.035 0.000 1.078 56 N CA 0.232 53.259 53.050 -0.038 0.000 0.942 56 N CB 1.432 39.898 38.487 -0.035 0.000 1.140 56 N HN 0.505 nan 8.380 nan 0.000 0.501 57 T N 2.269 116.801 114.554 -0.038 0.000 2.868 57 T HA 0.132 4.482 4.350 0.000 0.000 0.292 57 T C 1.806 176.497 174.700 -0.016 0.000 1.028 57 T CA -0.331 61.752 62.100 -0.030 0.000 1.059 57 T CB 0.723 69.570 68.868 -0.035 0.000 0.991 57 T HN 0.243 nan 8.240 nan 0.000 0.531 58 M N 1.745 121.340 119.600 -0.008 0.000 2.740 58 M HA 0.040 4.520 4.480 0.000 0.000 0.230 58 M C 0.389 176.692 176.300 0.005 0.000 1.100 58 M CA 0.586 55.885 55.300 -0.002 0.000 1.047 58 M CB -1.025 31.575 32.600 0.000 0.000 1.652 58 M HN 0.454 nan 8.290 nan 0.000 0.528 59 D N -0.579 119.827 120.400 0.009 0.000 2.389 59 D HA 0.262 4.902 4.640 0.000 0.000 0.206 59 D C 1.560 177.867 176.300 0.012 0.000 1.055 59 D CA 0.872 54.884 54.000 0.020 0.000 0.856 59 D CB 0.621 41.447 40.800 0.043 0.000 0.957 59 D HN 0.458 nan 8.370 nan 0.000 0.509 60 G N 0.700 109.499 108.800 -0.002 0.000 2.176 60 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 60 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 60 G C 0.262 175.150 174.900 -0.020 0.000 0.986 60 G CA -0.047 45.046 45.100 -0.012 0.000 0.643 60 G HN 0.370 nan 8.290 nan 0.000 0.522 61 E N -0.355 119.837 120.200 -0.014 0.000 2.281 61 E HA 0.624 4.974 4.350 0.000 0.000 0.257 61 E C -0.277 176.298 176.600 -0.041 0.000 0.971 61 E CA -0.964 55.421 56.400 -0.025 0.000 0.839 61 E CB 1.608 31.308 29.700 -0.000 0.000 1.238 61 E HN 0.157 nan 8.360 nan 0.000 0.412 62 K N 1.271 121.640 120.400 -0.052 0.000 2.164 62 K HA 0.279 4.599 4.320 0.000 0.000 0.258 62 K C -1.031 175.533 176.600 -0.059 0.000 0.951 62 K CA -0.533 55.722 56.287 -0.054 0.000 0.844 62 K CB 1.259 33.727 32.500 -0.052 0.000 1.099 62 K HN 0.269 nan 8.250 nan 0.000 0.435 63 K N 2.205 122.561 120.400 -0.074 0.000 2.292 63 K HA 0.531 4.851 4.320 0.000 0.000 0.257 63 K C -1.719 174.851 176.600 -0.049 0.000 0.940 63 K CA -0.661 55.563 56.287 -0.104 0.000 0.811 63 K CB 1.801 34.173 32.500 -0.212 0.000 1.120 63 K HN 0.646 nan 8.250 nan 0.000 0.428 64 A N 3.337 126.160 122.820 0.005 0.000 2.343 64 A HA 0.509 4.829 4.320 0.000 0.000 0.316 64 A C -1.161 176.469 177.584 0.076 0.000 1.104 64 A CA -0.726 51.339 52.037 0.048 0.000 0.768 64 A CB 1.467 20.515 19.000 0.079 0.000 1.213 64 A HN 0.450 nan 8.150 nan 0.000 0.456 65 V N 3.661 123.602 119.914 0.044 0.000 2.294 65 V HA 0.295 4.415 4.120 0.000 0.000 0.272 65 V C -0.294 175.837 176.094 0.062 0.000 1.027 65 V CA -0.410 61.914 62.300 0.040 0.000 0.823 65 V CB 0.937 32.765 31.823 0.009 0.000 1.030 65 V HN 0.597 nan 8.190 nan 0.000 0.457 66 V N 5.751 125.729 119.914 0.107 0.000 2.350 66 V HA 0.442 4.562 4.120 0.000 0.000 0.276 66 V C 0.401 176.536 176.094 0.069 0.000 1.028 66 V CA -0.625 61.734 62.300 0.099 0.000 0.860 66 V CB 1.307 33.224 31.823 0.157 0.000 0.990 66 V HN 0.824 nan 8.190 nan 0.000 0.453 67 R N 4.704 125.231 120.500 0.044 0.000 2.297 67 R HA 0.628 4.968 4.340 0.000 0.000 0.308 67 R C -0.841 175.479 176.300 0.033 0.000 1.029 67 R CA -0.528 55.593 56.100 0.034 0.000 0.929 67 R CB 0.812 31.129 30.300 0.028 0.000 1.046 67 R HN 0.677 nan 8.270 nan 0.000 0.461 68 L N 2.114 123.355 121.223 0.031 0.000 2.400 68 L HA 0.378 4.718 4.340 0.000 0.000 0.264 68 L C 0.557 177.443 176.870 0.027 0.000 1.061 68 L CA -0.866 53.992 54.840 0.030 0.000 0.799 68 L CB 1.665 43.742 42.059 0.030 0.000 1.240 68 L HN 0.754 nan 8.230 nan 0.000 0.461 69 S N -1.100 114.615 115.700 0.026 0.000 2.603 69 S HA 0.117 4.587 4.470 0.000 0.000 0.268 69 S C 0.651 175.265 174.600 0.023 0.000 1.317 69 S CA -0.666 57.547 58.200 0.023 0.000 1.012 69 S CB 1.031 64.244 63.200 0.021 0.000 0.926 69 S HN 0.654 nan 8.310 nan 0.000 0.539 70 E N 0.279 120.492 120.200 0.020 0.000 2.331 70 E HA -0.200 4.150 4.350 0.000 0.000 0.199 70 E C 1.138 177.751 176.600 0.021 0.000 1.008 70 E CA 0.989 57.401 56.400 0.020 0.000 0.843 70 E CB -0.076 29.634 29.700 0.017 0.000 0.761 70 E HN 0.714 nan 8.360 nan 0.000 0.507 71 D N 0.791 121.204 120.400 0.021 0.000 2.183 71 D HA -0.087 4.553 4.640 0.000 0.000 0.203 71 D C 0.097 176.412 176.300 0.025 0.000 0.969 71 D CA 0.722 54.735 54.000 0.021 0.000 0.842 71 D CB 0.294 41.106 40.800 0.020 0.000 0.957 71 D HN 0.074 nan 8.370 nan 0.000 0.484 72 D N 0.351 120.768 120.400 0.028 0.000 2.268 72 D HA 0.162 4.802 4.640 0.000 0.000 0.249 72 D C -0.567 175.752 176.300 0.031 0.000 1.008 72 D CA -0.300 53.720 54.000 0.033 0.000 0.939 72 D CB 1.764 42.587 40.800 0.038 0.000 1.170 72 D HN -0.001 nan 8.370 nan 0.000 0.468 73 D N 0.340 120.759 120.400 0.032 0.000 2.462 73 D HA 0.298 4.938 4.640 0.000 0.000 0.245 73 D C 0.596 176.911 176.300 0.024 0.000 1.122 73 D CA -0.603 53.415 54.000 0.029 0.000 0.864 73 D CB 1.709 42.527 40.800 0.029 0.000 1.098 73 D HN 0.324 nan 8.370 nan 0.000 0.541 74 A N 4.097 126.927 122.820 0.016 0.000 1.892 74 A HA -0.280 4.040 4.320 0.000 0.000 0.218 74 A C 1.922 179.501 177.584 -0.009 0.000 1.188 74 A CA 1.674 53.709 52.037 -0.003 0.000 0.631 74 A CB -0.444 18.548 19.000 -0.013 0.000 0.822 74 A HN 0.741 nan 8.150 nan 0.000 0.447 75 Q N -0.630 119.170 119.800 -0.000 0.000 2.112 75 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 75 Q C 2.031 178.036 176.000 0.007 0.000 0.987 75 Q CA 1.968 57.770 55.803 -0.002 0.000 0.858 75 Q CB -0.267 28.478 28.738 0.011 0.000 0.905 75 Q HN 0.814 nan 8.270 nan 0.000 0.420 76 E N -0.138 120.074 120.200 0.020 0.000 2.076 76 E HA -0.106 4.244 4.350 0.000 0.000 0.190 76 E C 2.147 178.774 176.600 0.046 0.000 0.979 76 E CA 1.094 57.513 56.400 0.031 0.000 0.807 76 E CB 0.071 29.791 29.700 0.034 0.000 0.761 76 E HN 0.126 nan 8.360 nan 0.000 0.454 77 V N 1.623 121.567 119.914 0.050 0.000 2.392 77 V HA -0.260 3.860 4.120 0.000 0.000 0.249 77 V C 2.297 178.442 176.094 0.086 0.000 1.059 77 V CA 1.923 64.274 62.300 0.086 0.000 1.051 77 V CB -0.629 31.230 31.823 0.060 0.000 0.658 77 V HN 0.305 nan 8.190 nan 0.000 0.455 78 A N 0.508 123.342 122.820 0.023 0.000 2.016 78 A HA -0.097 4.223 4.320 0.000 0.000 0.217 78 A C 2.466 180.066 177.584 0.027 0.000 1.162 78 A CA 1.447 53.487 52.037 0.005 0.000 0.662 78 A CB -0.522 18.445 19.000 -0.057 0.000 0.812 78 A HN 0.657 nan 8.150 nan 0.000 0.450 79 S N 1.006 116.722 115.700 0.027 0.000 2.447 79 S HA -0.179 4.291 4.470 0.000 0.000 0.233 79 S C 1.747 176.371 174.600 0.040 0.000 1.006 79 S CA 0.972 59.187 58.200 0.025 0.000 0.957 79 S CB -0.497 62.715 63.200 0.020 0.000 0.773 79 S HN 0.749 nan 8.310 nan 0.000 0.507 80 R N 1.577 122.115 120.500 0.063 0.000 2.313 80 R HA 0.336 4.676 4.340 0.000 0.000 0.199 80 R C 0.862 177.205 176.300 0.073 0.000 0.958 80 R CA 0.166 56.305 56.100 0.066 0.000 1.047 80 R CB -0.827 29.518 30.300 0.075 0.000 0.955 80 R HN 0.667 nan 8.270 nan 0.000 0.481 81 I N 0.000 120.619 120.570 0.081 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.351 61.300 0.085 0.000 0.000 81 I CB 0.000 38.089 38.000 0.148 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000