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 3i2z_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMSKIKGNV KWFNESKGFG FITPEDGSKD VFVHFSAIQT NGFKTLAEGQ DATA SEQUENCE RVEFEITNGA KGPSAANVTA L 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 0.000 -1 S C 0.000 174.433 174.600 -0.278 0.000 0.000 -1 S CA 0.000 58.191 58.200 -0.016 0.000 0.000 -1 S CB 0.000 63.206 63.200 0.009 0.000 0.000 0 H N 0.715 119.775 119.070 -0.018 0.000 2.930 0 H HA 0.510 5.066 4.556 -0.001 0.000 0.371 0 H C 0.374 175.683 175.328 -0.032 0.000 1.169 0 H CA -0.681 55.348 56.048 -0.030 0.000 1.157 0 H CB 1.237 30.970 29.762 -0.049 0.000 1.789 0 H HN 0.472 nan 8.280 nan 0.000 0.547 1 M N 0.838 120.479 119.600 0.068 0.000 2.254 1 M HA 0.068 4.548 4.480 -0.001 0.000 0.265 1 M C -0.048 176.268 176.300 0.027 0.000 1.066 1 M CA 0.972 56.289 55.300 0.028 0.000 1.123 1 M CB 0.068 32.672 32.600 0.006 0.000 1.388 1 M HN 0.655 nan 8.290 nan 0.000 0.425 2 S N -2.230 113.490 115.700 0.034 0.000 2.672 2 S HA 0.473 4.943 4.470 -0.001 0.000 0.271 2 S C -0.845 173.716 174.600 -0.065 0.000 1.171 2 S CA -1.308 56.884 58.200 -0.014 0.000 0.817 2 S CB 1.155 64.339 63.200 -0.027 0.000 1.150 2 S HN 0.154 nan 8.310 nan 0.000 0.478 3 K N 0.652 120.988 120.400 -0.107 0.000 2.380 3 K HA 0.454 4.774 4.320 -0.001 0.000 0.267 3 K C -0.010 176.435 176.600 -0.258 0.000 0.990 3 K CA 0.087 56.251 56.287 -0.205 0.000 0.946 3 K CB 0.005 32.412 32.500 -0.156 0.000 0.937 3 K HN 0.619 nan 8.250 nan 0.000 0.491 4 I N -2.182 118.100 120.570 -0.480 0.000 3.170 4 I HA 0.484 4.653 4.170 -0.001 0.000 0.312 4 I C -0.702 175.115 176.117 -0.500 0.000 1.085 4 I CA -1.250 59.788 61.300 -0.436 0.000 0.999 4 I CB 1.773 39.509 38.000 -0.440 0.000 1.233 4 I HN 0.304 nan 8.210 nan 0.000 0.467 5 K N 0.795 121.061 120.400 -0.224 0.000 2.185 5 K HA 0.868 5.188 4.320 -0.001 0.000 0.240 5 K C -0.420 176.286 176.600 0.176 0.000 0.983 5 K CA -0.882 55.396 56.287 -0.014 0.000 0.873 5 K CB 2.022 34.525 32.500 0.006 0.000 1.118 5 K HN 1.007 nan 8.250 nan 0.000 0.441 6 G N 0.490 109.469 108.800 0.298 0.000 2.495 6 G HA2 0.215 4.175 3.960 -0.001 0.000 0.294 6 G HA3 0.215 4.175 3.960 -0.001 0.000 0.294 6 G C -1.776 173.204 174.900 0.134 0.000 1.397 6 G CA -0.713 44.542 45.100 0.260 0.000 0.790 6 G HN 0.429 nan 8.290 nan 0.000 0.486 7 N N -0.452 118.298 118.700 0.084 0.000 2.362 7 N HA 0.491 5.230 4.740 -0.001 0.000 0.298 7 N C -0.074 175.440 175.510 0.007 0.000 1.048 7 N CA -0.444 52.630 53.050 0.039 0.000 0.858 7 N CB 2.321 40.837 38.487 0.048 0.000 1.218 7 N HN 0.314 nan 8.380 nan 0.000 0.488 8 V N 2.726 122.627 119.914 -0.021 0.000 2.485 8 V HA -0.051 4.068 4.120 -0.001 0.000 0.287 8 V C 1.703 177.827 176.094 0.049 0.000 1.022 8 V CA 0.263 62.546 62.300 -0.029 0.000 1.067 8 V CB 0.703 32.496 31.823 -0.050 0.000 0.967 8 V HN 0.689 nan 8.190 nan 0.000 0.479 9 K N 6.437 126.878 120.400 0.068 0.000 2.007 9 K HA 0.022 4.342 4.320 -0.001 0.000 0.206 9 K C 0.431 177.211 176.600 0.301 0.000 1.047 9 K CA 1.158 57.539 56.287 0.157 0.000 0.937 9 K CB 0.264 32.864 32.500 0.168 0.000 0.718 9 K HN 0.799 nan 8.250 nan 0.000 0.438 10 W N -2.011 119.401 121.300 0.188 0.000 3.137 10 W HA 0.512 5.172 4.660 -0.000 0.000 0.324 10 W C -1.907 174.771 176.519 0.265 0.000 1.253 10 W CA -1.254 56.203 57.345 0.186 0.000 1.183 10 W CB 0.224 29.779 29.460 0.159 0.000 1.424 10 W HN -0.097 nan 8.180 nan 0.000 0.566 11 F N 3.244 123.413 119.950 0.365 0.000 2.630 11 F HA 0.243 4.770 4.527 0.001 0.000 0.325 11 F C -0.716 175.211 175.800 0.211 0.000 1.184 11 F CA -0.645 57.440 58.000 0.141 0.000 1.011 11 F CB 1.428 40.407 39.000 -0.036 0.000 1.268 11 F HN 0.390 nan 8.300 nan 0.000 0.480 12 N N 5.015 123.569 118.700 -0.245 0.000 2.415 12 N HA 0.072 4.812 4.740 -0.001 0.000 0.250 12 N C 0.649 175.977 175.510 -0.303 0.000 1.127 12 N CA 0.376 53.268 53.050 -0.263 0.000 0.945 12 N CB 0.691 38.889 38.487 -0.482 0.000 1.196 12 N HN 0.807 nan 8.380 nan 0.000 0.499 13 E N 1.253 121.495 120.200 0.070 0.000 2.274 13 E HA -0.059 4.291 4.350 -0.001 0.000 0.194 13 E C 0.896 177.589 176.600 0.156 0.000 0.996 13 E CA 0.697 57.249 56.400 0.252 0.000 0.840 13 E CB 0.304 30.160 29.700 0.261 0.000 0.772 13 E HN 0.538 nan 8.360 nan 0.000 0.491 14 S N 0.628 116.342 115.700 0.023 0.000 2.371 14 S HA -0.007 4.463 4.470 -0.001 0.000 0.221 14 S C 1.745 176.328 174.600 -0.028 0.000 1.036 14 S CA 0.552 58.767 58.200 0.026 0.000 0.965 14 S CB 0.143 63.337 63.200 -0.011 0.000 0.845 14 S HN 0.095 nan 8.310 nan 0.000 0.475 15 K N 0.661 120.962 120.400 -0.166 0.000 2.296 15 K HA 0.134 4.453 4.320 -0.001 0.000 0.200 15 K C 1.138 177.626 176.600 -0.186 0.000 1.048 15 K CA 0.728 56.904 56.287 -0.184 0.000 0.966 15 K CB -0.393 31.883 32.500 -0.374 0.000 0.754 15 K HN 0.469 nan 8.250 nan 0.000 0.466 16 G N 2.221 110.807 108.800 -0.357 0.000 2.248 16 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.263 16 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.263 16 G C -0.152 174.571 174.900 -0.296 0.000 1.082 16 G CA 0.403 45.405 45.100 -0.163 0.000 0.863 16 G HN 0.341 nan 8.290 nan 0.000 0.495 17 F N -2.743 116.695 119.950 -0.854 0.000 2.686 17 F HA 0.894 5.420 4.527 -0.001 0.000 0.311 17 F C 0.462 175.570 175.800 -1.154 0.000 1.128 17 F CA -0.609 56.921 58.000 -0.783 0.000 0.946 17 F CB 1.011 39.952 39.000 -0.097 0.000 1.336 17 F HN 0.932 nan 8.300 nan 0.000 0.457 18 G N 0.225 108.588 108.800 -0.729 0.000 2.393 18 G HA2 0.522 4.481 3.960 -0.001 0.000 0.264 18 G HA3 0.522 4.481 3.960 -0.001 0.000 0.264 18 G C -2.515 171.707 174.900 -1.131 0.000 1.221 18 G CA -0.896 43.519 45.100 -1.141 0.000 0.912 18 G HN 0.665 nan 8.290 nan 0.000 0.483 19 F N -0.293 119.144 119.950 -0.855 0.000 2.588 19 F HA 0.749 5.276 4.527 -0.001 0.000 0.310 19 F C -0.064 175.536 175.800 -0.333 0.000 1.082 19 F CA -0.645 57.064 58.000 -0.485 0.000 0.929 19 F CB 2.482 41.233 39.000 -0.414 0.000 1.254 19 F HN 0.273 nan 8.300 nan 0.000 0.455 20 I N 1.511 122.013 120.570 -0.114 0.000 2.433 20 I HA 0.333 4.502 4.170 -0.001 0.000 0.292 20 I C -0.577 175.526 176.117 -0.024 0.000 1.001 20 I CA -0.563 60.629 61.300 -0.181 0.000 1.119 20 I CB 2.114 39.781 38.000 -0.556 0.000 1.289 20 I HN 0.470 nan 8.210 nan 0.000 0.438 21 T N 7.257 121.832 114.554 0.035 0.000 2.727 21 T HA 0.289 4.639 4.350 -0.001 0.000 0.298 21 T C -2.400 172.388 174.700 0.147 0.000 0.942 21 T CA -1.189 60.968 62.100 0.095 0.000 0.997 21 T CB 0.548 69.468 68.868 0.086 0.000 0.917 21 T HN 0.246 nan 8.240 nan 0.000 0.487 22 P HA 0.132 nan 4.420 nan 0.000 0.272 22 P C 0.987 178.379 177.300 0.154 0.000 1.223 22 P CA -0.498 62.767 63.100 0.275 0.000 0.784 22 P CB 0.630 32.491 31.700 0.268 0.000 0.923 23 E N 1.457 121.731 120.200 0.124 0.000 2.265 23 E HA -0.241 4.109 4.350 -0.001 0.000 0.196 23 E C 0.395 177.031 176.600 0.060 0.000 0.996 23 E CA 1.360 57.805 56.400 0.075 0.000 0.832 23 E CB -0.575 29.153 29.700 0.047 0.000 0.756 23 E HN 0.442 nan 8.360 nan 0.000 0.491 24 D N -0.319 120.119 120.400 0.064 0.000 2.328 24 D HA 0.098 4.737 4.640 -0.001 0.000 0.221 24 D C 1.326 177.660 176.300 0.057 0.000 1.072 24 D CA 0.504 54.536 54.000 0.053 0.000 0.850 24 D CB 0.381 41.214 40.800 0.055 0.000 0.922 24 D HN 0.351 nan 8.370 nan 0.000 0.516 25 G N 0.179 109.019 108.800 0.066 0.000 2.179 25 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 25 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 25 G C 0.478 175.418 174.900 0.067 0.000 0.977 25 G CA 0.518 45.654 45.100 0.060 0.000 0.641 25 G HN 0.794 nan 8.290 nan 0.000 0.533 26 S N -0.123 115.628 115.700 0.085 0.000 2.655 26 S HA 0.637 5.107 4.470 -0.001 0.000 0.265 26 S C 0.633 175.294 174.600 0.101 0.000 1.240 26 S CA 0.081 58.336 58.200 0.091 0.000 0.986 26 S CB 1.127 64.395 63.200 0.114 0.000 0.985 26 S HN 1.024 nan 8.310 nan 0.000 0.562 27 K N 0.115 120.574 120.400 0.099 0.000 2.336 27 K HA 0.146 4.466 4.320 -0.001 0.000 0.262 27 K C -0.902 175.776 176.600 0.131 0.000 0.992 27 K CA -0.419 55.926 56.287 0.097 0.000 0.927 27 K CB -0.151 32.402 32.500 0.089 0.000 0.956 27 K HN 0.432 nan 8.250 nan 0.000 0.495 28 D N 1.049 121.522 120.400 0.122 0.000 2.472 28 D HA 0.052 4.691 4.640 -0.001 0.000 0.237 28 D C -0.511 175.978 176.300 0.315 0.000 1.141 28 D CA -0.082 54.031 54.000 0.189 0.000 0.875 28 D CB 0.859 41.733 40.800 0.123 0.000 1.192 28 D HN 0.254 nan 8.370 nan 0.000 0.450 29 V N 3.304 123.386 119.914 0.279 0.000 2.459 29 V HA 0.216 4.335 4.120 -0.001 0.000 0.295 29 V C 0.031 176.129 176.094 0.006 0.000 1.029 29 V CA -0.976 61.431 62.300 0.179 0.000 0.874 29 V CB 1.224 33.083 31.823 0.058 0.000 0.985 29 V HN 0.388 nan 8.190 nan 0.000 0.438 30 F N 5.466 125.247 119.950 -0.282 0.000 2.529 30 F HA 0.512 5.039 4.527 0.000 0.000 0.365 30 F C -0.012 175.501 175.800 -0.478 0.000 1.102 30 F CA 0.281 57.786 58.000 -0.826 0.000 1.271 30 F CB 1.036 39.682 39.000 -0.591 0.000 1.120 30 F HN 0.359 nan 8.300 nan 0.000 0.579 31 V N 6.617 125.662 119.914 -1.447 0.000 2.638 31 V HA 0.350 4.470 4.120 -0.001 0.000 0.306 31 V C -1.587 173.907 176.094 -1.001 0.000 1.052 31 V CA -0.447 61.291 62.300 -0.936 0.000 0.885 31 V CB 1.492 33.018 31.823 -0.496 0.000 0.999 31 V HN 0.934 nan 8.190 nan 0.000 0.424 32 H N 4.582 123.228 119.070 -0.706 0.000 2.533 32 H HA 0.429 4.984 4.556 -0.001 0.000 0.343 32 H C 0.684 175.912 175.328 -0.165 0.000 1.160 32 H CA -0.116 55.721 56.048 -0.352 0.000 1.218 32 H CB 1.464 31.078 29.762 -0.246 0.000 1.566 32 H HN 0.649 nan 8.280 nan 0.000 0.522 33 F N 1.273 120.870 119.950 -0.588 0.000 2.202 33 F HA -0.143 4.383 4.527 -0.001 0.000 0.301 33 F C 2.031 177.690 175.800 -0.234 0.000 1.082 33 F CA 0.986 58.800 58.000 -0.310 0.000 1.313 33 F CB -0.985 37.824 39.000 -0.317 0.000 1.024 33 F HN 0.424 nan 8.300 nan 0.000 0.495 34 S N 0.759 115.945 115.700 -0.857 0.000 2.469 34 S HA -0.008 4.462 4.470 -0.001 0.000 0.238 34 S C 1.983 176.508 174.600 -0.125 0.000 0.998 34 S CA 0.527 58.509 58.200 -0.364 0.000 0.957 34 S CB -0.914 62.116 63.200 -0.284 0.000 0.764 34 S HN 0.569 nan 8.310 nan 0.000 0.514 35 A N 1.055 123.805 122.820 -0.117 0.000 2.123 35 A HA 0.392 4.711 4.320 -0.001 0.000 0.214 35 A C 0.915 178.456 177.584 -0.072 0.000 1.152 35 A CA -0.050 51.940 52.037 -0.079 0.000 0.728 35 A CB -0.504 18.440 19.000 -0.093 0.000 0.814 35 A HN 0.598 nan 8.150 nan 0.000 0.464 36 I N 0.712 121.234 120.570 -0.080 0.000 2.471 36 I HA 0.022 4.191 4.170 -0.001 0.000 0.286 36 I C 0.946 177.032 176.117 -0.052 0.000 1.079 36 I CA -0.390 60.859 61.300 -0.084 0.000 1.398 36 I CB 1.061 38.987 38.000 -0.122 0.000 1.403 36 I HN 0.224 nan 8.210 nan 0.000 0.530 37 Q N 3.115 122.888 119.800 -0.046 0.000 2.398 37 Q HA 0.019 4.358 4.340 -0.001 0.000 0.204 37 Q C 0.925 176.909 176.000 -0.027 0.000 0.932 37 Q CA 0.249 56.035 55.803 -0.028 0.000 0.916 37 Q CB -0.210 28.516 28.738 -0.020 0.000 1.024 37 Q HN 0.845 nan 8.270 nan 0.000 0.504 38 T N 0.672 115.202 114.554 -0.040 0.000 2.934 38 T HA 0.059 4.409 4.350 -0.001 0.000 0.306 38 T C 0.523 175.210 174.700 -0.023 0.000 1.042 38 T CA -0.583 61.497 62.100 -0.034 0.000 1.145 38 T CB 0.459 69.297 68.868 -0.049 0.000 0.982 38 T HN -0.054 nan 8.240 nan 0.000 0.544 39 N N 2.165 120.858 118.700 -0.011 0.000 2.395 39 N HA 0.444 5.184 4.740 -0.001 0.000 0.246 39 N C 1.136 176.651 175.510 0.008 0.000 1.246 39 N CA 1.356 54.405 53.050 -0.001 0.000 0.879 39 N CB 0.207 38.696 38.487 0.003 0.000 1.098 39 N HN 1.249 nan 8.380 nan 0.000 0.444 40 G N 0.571 109.382 108.800 0.018 0.000 2.527 40 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.227 40 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.227 40 G C -0.663 174.271 174.900 0.056 0.000 1.291 40 G CA -0.502 44.627 45.100 0.048 0.000 0.904 40 G HN 0.492 nan 8.290 nan 0.000 0.577 41 F N 2.685 122.611 119.950 -0.040 0.000 2.506 41 F HA 0.550 5.076 4.527 -0.001 0.000 0.371 41 F C 1.087 176.850 175.800 -0.062 0.000 1.078 41 F CA -0.083 57.880 58.000 -0.063 0.000 1.195 41 F CB 0.496 39.455 39.000 -0.068 0.000 1.099 41 F HN 0.366 nan 8.300 nan 0.000 0.548 42 K N 5.065 125.074 120.400 -0.653 0.000 2.316 42 K HA 0.318 4.638 4.320 -0.001 0.000 0.289 42 K C -0.148 176.215 176.600 -0.396 0.000 1.070 42 K CA -0.140 55.926 56.287 -0.367 0.000 0.928 42 K CB 1.061 33.456 32.500 -0.174 0.000 1.039 42 K HN 0.718 nan 8.250 nan 0.000 0.480 43 T N 2.474 116.898 114.554 -0.217 0.000 2.769 43 T HA 0.614 4.964 4.350 -0.001 0.000 0.306 43 T C -1.790 172.629 174.700 -0.468 0.000 1.400 43 T CA -0.705 61.267 62.100 -0.212 0.000 1.007 43 T CB 0.838 69.777 68.868 0.118 0.000 1.392 43 T HN 0.376 nan 8.240 nan 0.000 0.500 44 L N 1.271 122.010 121.223 -0.806 0.000 2.424 44 L HA 0.873 5.213 4.340 -0.001 0.000 0.258 44 L C -0.447 176.242 176.870 -0.302 0.000 0.995 44 L CA -1.279 53.176 54.840 -0.642 0.000 0.821 44 L CB 2.145 43.610 42.059 -0.990 0.000 1.383 44 L HN 0.804 nan 8.230 nan 0.000 0.410 45 A N 0.706 123.446 122.820 -0.134 0.000 2.325 45 A HA 0.492 4.812 4.320 -0.001 0.000 0.333 45 A C -0.464 177.139 177.584 0.031 0.000 1.155 45 A CA -0.466 51.570 52.037 -0.001 0.000 0.814 45 A CB 1.189 20.189 19.000 0.001 0.000 1.206 45 A HN 0.766 nan 8.150 nan 0.000 0.482 46 E N 0.670 120.931 120.200 0.102 0.000 2.465 46 E HA 0.309 4.659 4.350 -0.001 0.000 0.260 46 E C 1.274 177.916 176.600 0.069 0.000 0.980 46 E CA 1.314 57.786 56.400 0.120 0.000 0.927 46 E CB 0.066 29.861 29.700 0.158 0.000 0.934 46 E HN 1.569 nan 8.360 nan 0.000 0.459 47 G N 3.288 112.125 108.800 0.061 0.000 2.205 47 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.261 47 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.261 47 G C 0.277 175.188 174.900 0.019 0.000 0.980 47 G CA 0.464 45.589 45.100 0.042 0.000 0.632 47 G HN 0.651 nan 8.290 nan 0.000 0.533 48 Q N 0.654 120.453 119.800 -0.002 0.000 2.330 48 Q HA 0.413 4.752 4.340 -0.001 0.000 0.279 48 Q C 0.561 176.551 176.000 -0.018 0.000 1.024 48 Q CA -0.155 55.635 55.803 -0.022 0.000 0.900 48 Q CB 0.310 29.011 28.738 -0.061 0.000 1.221 48 Q HN 0.522 nan 8.270 nan 0.000 0.396 49 R N 2.006 122.502 120.500 -0.006 0.000 2.340 49 R HA 0.346 4.686 4.340 -0.001 0.000 0.300 49 R C -0.570 175.736 176.300 0.010 0.000 1.069 49 R CA -0.305 55.802 56.100 0.013 0.000 0.984 49 R CB 0.878 31.188 30.300 0.016 0.000 1.003 49 R HN 0.510 nan 8.270 nan 0.000 0.459 50 V N -1.250 118.693 119.914 0.048 0.000 3.159 50 V HA 0.580 4.700 4.120 -0.001 0.000 0.308 50 V C -0.830 175.373 176.094 0.182 0.000 1.190 50 V CA -1.028 61.315 62.300 0.072 0.000 1.037 50 V CB 2.170 34.001 31.823 0.013 0.000 1.060 50 V HN 0.802 nan 8.190 nan 0.000 0.437 51 E N 1.082 121.386 120.200 0.174 0.000 2.238 51 E HA 0.819 5.169 4.350 -0.001 0.000 0.267 51 E C -1.669 175.066 176.600 0.226 0.000 0.887 51 E CA -0.648 55.830 56.400 0.129 0.000 0.769 51 E CB 2.287 31.996 29.700 0.016 0.000 1.187 51 E HN 0.859 nan 8.360 nan 0.000 0.416 52 F N -0.329 119.579 119.950 -0.070 0.000 2.807 52 F HA 0.470 4.996 4.527 -0.001 0.000 0.316 52 F C -1.366 174.372 175.800 -0.104 0.000 1.162 52 F CA -1.102 56.848 58.000 -0.085 0.000 0.910 52 F CB 0.701 39.645 39.000 -0.094 0.000 1.314 52 F HN 0.287 nan 8.300 nan 0.000 0.454 53 E N 1.417 121.607 120.200 -0.017 0.000 2.212 53 E HA 0.702 5.052 4.350 -0.001 0.000 0.270 53 E C -1.092 175.516 176.600 0.013 0.000 0.956 53 E CA -0.896 55.435 56.400 -0.116 0.000 0.825 53 E CB 2.741 32.404 29.700 -0.062 0.000 1.167 53 E HN 0.534 nan 8.360 nan 0.000 0.400 54 I N 1.558 122.043 120.570 -0.142 0.000 2.441 54 I HA 0.291 4.460 4.170 -0.001 0.000 0.295 54 I C 0.018 176.150 176.117 0.024 0.000 0.994 54 I CA -0.574 60.716 61.300 -0.017 0.000 1.144 54 I CB 1.875 39.827 38.000 -0.080 0.000 1.314 54 I HN 0.547 nan 8.210 nan 0.000 0.445 55 T N 0.667 115.259 114.554 0.064 0.000 2.908 55 T HA 0.391 4.740 4.350 -0.001 0.000 0.290 55 T C -0.155 174.591 174.700 0.077 0.000 1.034 55 T CA -0.774 61.365 62.100 0.066 0.000 1.010 55 T CB 1.290 70.185 68.868 0.044 0.000 1.068 55 T HN 0.664 nan 8.240 nan 0.000 0.481 56 N N 0.194 118.935 118.700 0.068 0.000 2.714 56 N HA -0.161 4.579 4.740 -0.001 0.000 0.252 56 N C 1.115 176.676 175.510 0.085 0.000 1.014 56 N CA 0.911 54.001 53.050 0.066 0.000 0.735 56 N CB -1.666 36.852 38.487 0.051 0.000 0.924 56 N HN 0.985 nan 8.380 nan 0.000 0.540 57 G N -0.166 108.698 108.800 0.107 0.000 2.469 57 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.219 57 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.219 57 G C 1.470 176.428 174.900 0.096 0.000 1.150 57 G CA 1.193 46.371 45.100 0.130 0.000 0.763 57 G HN 0.695 nan 8.290 nan 0.000 0.561 58 A N -0.845 122.016 122.820 0.069 0.000 1.975 58 A HA 0.315 4.635 4.320 -0.001 0.000 0.215 58 A C 1.335 178.949 177.584 0.050 0.000 1.170 58 A CA 1.141 53.210 52.037 0.053 0.000 0.656 58 A CB 0.084 19.106 19.000 0.036 0.000 0.821 58 A HN 0.300 nan 8.150 nan 0.000 0.449 59 K N -1.067 119.363 120.400 0.049 0.000 2.637 59 K HA 0.433 4.753 4.320 -0.001 0.000 0.248 59 K C -0.098 176.529 176.600 0.044 0.000 0.971 59 K CA 0.072 56.383 56.287 0.041 0.000 0.858 59 K CB 0.853 33.368 32.500 0.025 0.000 1.170 59 K HN 0.764 nan 8.250 nan 0.000 0.443 60 G N 5.198 114.033 108.800 0.057 0.000 2.333 60 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.296 60 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.296 60 G C -2.210 172.741 174.900 0.086 0.000 1.059 60 G CA -0.400 44.736 45.100 0.061 0.000 1.050 60 G HN 0.483 nan 8.290 nan 0.000 0.508 61 P HA 0.423 nan 4.420 nan 0.000 0.271 61 P C -0.052 177.333 177.300 0.141 0.000 1.216 61 P CA 0.228 63.405 63.100 0.129 0.000 0.776 61 P CB 1.617 33.408 31.700 0.151 0.000 0.881 62 S N 0.715 116.484 115.700 0.115 0.000 2.548 62 S HA 0.663 5.133 4.470 -0.001 0.000 0.286 62 S C -0.425 174.207 174.600 0.053 0.000 1.098 62 S CA -0.554 57.706 58.200 0.100 0.000 0.930 62 S CB 1.777 65.053 63.200 0.127 0.000 1.070 62 S HN 0.619 nan 8.310 nan 0.000 0.480 63 A N 1.448 124.248 122.820 -0.034 0.000 2.316 63 A HA 0.850 5.169 4.320 -0.001 0.000 0.284 63 A C -0.007 177.576 177.584 -0.000 0.000 1.115 63 A CA -0.382 51.648 52.037 -0.011 0.000 0.812 63 A CB 0.355 19.215 19.000 -0.234 0.000 1.064 63 A HN 1.071 nan 8.150 nan 0.000 0.489 64 A N 1.766 124.620 122.820 0.058 0.000 2.469 64 A HA 0.688 5.007 4.320 -0.001 0.000 0.299 64 A C 0.252 177.860 177.584 0.041 0.000 1.098 64 A CA -0.661 51.391 52.037 0.025 0.000 0.737 64 A CB 0.592 19.602 19.000 0.018 0.000 1.312 64 A HN 1.160 nan 8.150 nan 0.000 0.414 65 N N -0.073 118.633 118.700 0.010 0.000 2.650 65 N HA -0.131 4.609 4.740 -0.001 0.000 0.272 65 N C -0.630 174.900 175.510 0.034 0.000 1.058 65 N CA 0.763 53.819 53.050 0.010 0.000 0.765 65 N CB -0.431 38.058 38.487 0.004 0.000 0.902 65 N HN 0.508 nan 8.380 nan 0.000 0.551 66 V N 1.798 121.719 119.914 0.012 0.000 2.406 66 V HA 0.347 4.467 4.120 -0.001 0.000 0.272 66 V C 0.892 176.978 176.094 -0.013 0.000 1.043 66 V CA -0.194 62.115 62.300 0.015 0.000 0.915 66 V CB 1.507 33.282 31.823 -0.080 0.000 0.988 66 V HN 0.483 nan 8.190 nan 0.000 0.466 67 T N 2.237 116.798 114.554 0.011 0.000 2.863 67 T HA 0.801 5.151 4.350 -0.001 0.000 0.285 67 T C -0.205 174.486 174.700 -0.015 0.000 1.009 67 T CA -0.566 61.526 62.100 -0.012 0.000 0.989 67 T CB 1.857 70.722 68.868 -0.005 0.000 1.004 67 T HN 0.904 nan 8.240 nan 0.000 0.455 68 A N 3.516 126.315 122.820 -0.035 0.000 2.409 68 A HA 0.613 4.932 4.320 -0.001 0.000 0.262 68 A C 0.352 177.927 177.584 -0.016 0.000 1.113 68 A CA -0.684 51.332 52.037 -0.035 0.000 0.790 68 A CB -0.222 18.749 19.000 -0.048 0.000 1.046 68 A HN 0.907 nan 8.150 nan 0.000 0.496 69 L N 0.000 121.219 121.223 -0.007 0.000 0.000 69 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 69 L CA 0.000 54.840 54.840 -0.001 0.000 0.000 69 L CB 0.000 42.064 42.059 0.009 0.000 0.000 69 L HN 0.000 nan 8.230 nan 0.000 0.000