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 3m8a_1_H DATA FIRST_RESID 2 DATA SEQUENCE DSNTMSSFQV DCFLWHIRKR FADNGLGDAP FLDRLRRDQK SLKGRGNTLG DATA SEQUENCE LDIETATLVG KQIVEWILKE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.000 2 D C 0.000 176.305 176.300 0.008 0.000 0.000 2 D CA 0.000 54.001 54.000 0.001 0.000 0.000 2 D CB 0.000 40.798 40.800 -0.004 0.000 0.000 3 S N 0.103 115.810 115.700 0.010 0.000 2.402 3 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 3 S C 1.716 176.332 174.600 0.028 0.000 1.021 3 S CA 1.212 59.422 58.200 0.017 0.000 0.974 3 S CB -0.423 62.784 63.200 0.012 0.000 0.800 3 S HN 0.241 nan 8.310 nan 0.000 0.484 4 N N 1.769 120.484 118.700 0.026 0.000 2.166 4 N HA -0.033 4.707 4.740 -0.000 0.000 0.186 4 N C 1.712 177.251 175.510 0.048 0.000 1.019 4 N CA 1.789 54.859 53.050 0.034 0.000 0.856 4 N CB -1.161 37.342 38.487 0.026 0.000 0.993 4 N HN 0.553 nan 8.380 nan 0.000 0.426 5 T N 0.984 115.562 114.554 0.041 0.000 2.746 5 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 5 T C 1.932 176.682 174.700 0.084 0.000 1.039 5 T CA 0.923 63.053 62.100 0.049 0.000 1.142 5 T CB -0.093 68.785 68.868 0.017 0.000 0.866 5 T HN 0.238 nan 8.240 nan 0.000 0.444 6 M N 1.607 121.249 119.600 0.071 0.000 2.077 6 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 6 M C 2.579 178.969 176.300 0.150 0.000 1.070 6 M CA 1.974 57.338 55.300 0.106 0.000 1.125 6 M CB -0.237 32.401 32.600 0.064 0.000 1.339 6 M HN 0.372 nan 8.290 nan 0.000 0.409 7 S N -0.585 115.174 115.700 0.099 0.000 2.368 7 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 7 S C 1.849 176.509 174.600 0.100 0.000 1.030 7 S CA 1.709 59.961 58.200 0.088 0.000 0.999 7 S CB -0.842 62.394 63.200 0.059 0.000 0.844 7 S HN 0.552 nan 8.310 nan 0.000 0.459 8 S N 1.196 116.960 115.700 0.107 0.000 2.382 8 S HA 0.026 4.496 4.470 -0.000 0.000 0.228 8 S C 1.350 176.036 174.600 0.143 0.000 1.027 8 S CA 1.262 59.527 58.200 0.108 0.000 0.991 8 S CB -0.590 62.668 63.200 0.097 0.000 0.823 8 S HN 0.612 nan 8.310 nan 0.000 0.469 9 F N 2.280 122.250 119.950 0.034 0.000 2.146 9 F HA -0.086 4.441 4.527 -0.001 0.000 0.298 9 F C 2.290 178.122 175.800 0.053 0.000 1.096 9 F CA 1.311 59.331 58.000 0.033 0.000 1.275 9 F CB -0.523 38.486 39.000 0.016 0.000 1.008 9 F HN 0.150 nan 8.300 nan 0.000 0.480 10 Q N -0.040 119.780 119.800 0.034 0.000 2.050 10 Q HA -0.181 4.158 4.340 -0.000 0.000 0.202 10 Q C 2.461 178.456 176.000 -0.007 0.000 0.980 10 Q CA 2.593 58.379 55.803 -0.027 0.000 0.840 10 Q CB -0.630 28.145 28.738 0.062 0.000 0.898 10 Q HN 0.525 nan 8.270 nan 0.000 0.424 11 V N -1.052 118.892 119.914 0.049 0.000 2.358 11 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 11 V C 1.440 177.588 176.094 0.090 0.000 1.047 11 V CA 2.015 64.380 62.300 0.109 0.000 1.035 11 V CB -0.571 31.318 31.823 0.110 0.000 0.658 11 V HN 0.137 nan 8.190 nan 0.000 0.452 12 D N 0.046 120.455 120.400 0.016 0.000 2.144 12 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 12 D C 2.194 178.484 176.300 -0.017 0.000 0.984 12 D CA 1.842 55.844 54.000 0.003 0.000 0.834 12 D CB -0.477 40.319 40.800 -0.007 0.000 0.955 12 D HN 0.586 nan 8.370 nan 0.000 0.465 13 C N 0.202 119.404 119.300 -0.162 0.000 2.432 13 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 13 C C 2.493 177.573 174.990 0.149 0.000 1.249 13 C CA 0.054 58.995 59.018 -0.128 0.000 1.725 13 C CB -1.168 26.361 27.740 -0.351 0.000 2.028 13 C HN 0.275 nan 8.230 nan 0.000 0.477 14 F N 1.338 121.302 119.950 0.024 0.000 2.186 14 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 14 F C 2.027 177.921 175.800 0.156 0.000 1.090 14 F CA 1.418 59.478 58.000 0.100 0.000 1.307 14 F CB -0.474 38.556 39.000 0.049 0.000 1.019 14 F HN 0.119 nan 8.300 nan 0.000 0.489 15 L N -1.641 119.570 121.223 -0.021 0.000 2.141 15 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 15 L C 2.249 179.059 176.870 -0.100 0.000 1.094 15 L CA 1.244 56.007 54.840 -0.128 0.000 0.763 15 L CB -0.954 41.094 42.059 -0.020 0.000 0.908 15 L HN 0.366 nan 8.230 nan 0.000 0.437 16 W N 0.782 122.009 121.300 -0.121 0.000 2.358 16 W HA -0.264 4.395 4.660 -0.001 0.000 0.303 16 W C 2.804 179.273 176.519 -0.084 0.000 1.208 16 W CA 2.071 59.358 57.345 -0.097 0.000 1.274 16 W CB -0.230 29.187 29.460 -0.072 0.000 1.138 16 W HN 0.232 nan 8.180 nan 0.000 0.515 17 H N -0.055 119.068 119.070 0.088 0.000 2.319 17 H HA -0.231 4.324 4.556 -0.000 0.000 0.299 17 H C 2.052 177.210 175.328 -0.282 0.000 1.092 17 H CA 3.205 59.227 56.048 -0.044 0.000 1.302 17 H CB -0.593 29.200 29.762 0.053 0.000 1.373 17 H HN 0.232 nan 8.280 nan 0.000 0.497 18 I N 0.104 120.361 120.570 -0.520 0.000 2.127 18 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 18 I C 2.654 178.578 176.117 -0.322 0.000 1.075 18 I CA 1.664 62.686 61.300 -0.463 0.000 1.334 18 I CB -0.343 37.412 38.000 -0.407 0.000 1.040 18 I HN 0.267 nan 8.210 nan 0.000 0.405 19 R N 0.616 120.933 120.500 -0.306 0.000 2.105 19 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 19 R C 2.298 178.496 176.300 -0.171 0.000 1.135 19 R CA 1.462 57.480 56.100 -0.137 0.000 0.967 19 R CB -0.298 29.820 30.300 -0.304 0.000 0.861 19 R HN 0.129 nan 8.270 nan 0.000 0.442 20 K N 0.708 120.759 120.400 -0.582 0.000 2.026 20 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 20 K C 1.967 178.395 176.600 -0.288 0.000 1.048 20 K CA 1.407 57.348 56.287 -0.576 0.000 0.929 20 K CB 0.042 32.014 32.500 -0.879 0.000 0.713 20 K HN -0.047 nan 8.250 nan 0.000 0.439 21 R N -0.460 119.847 120.500 -0.323 0.000 2.096 21 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 21 R C 2.342 178.580 176.300 -0.103 0.000 1.127 21 R CA 1.460 57.428 56.100 -0.218 0.000 0.968 21 R CB -0.823 29.309 30.300 -0.280 0.000 0.861 21 R HN 0.342 nan 8.270 nan 0.000 0.440 22 F N 1.463 121.284 119.950 -0.214 0.000 2.075 22 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 22 F C 2.326 178.013 175.800 -0.189 0.000 1.113 22 F CA 1.544 59.424 58.000 -0.201 0.000 1.218 22 F CB -0.415 38.453 39.000 -0.220 0.000 0.984 22 F HN 0.026 nan 8.300 nan 0.000 0.472 23 A N 0.236 123.076 122.820 0.033 0.000 1.883 23 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 23 A C 1.916 179.420 177.584 -0.134 0.000 1.186 23 A CA 2.169 54.194 52.037 -0.020 0.000 0.624 23 A CB -1.198 17.881 19.000 0.131 0.000 0.822 23 A HN 0.490 nan 8.150 nan 0.000 0.444 24 D N 0.112 120.443 120.400 -0.115 0.000 2.218 24 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 24 D C 1.244 177.464 176.300 -0.133 0.000 0.976 24 D CA 0.770 54.708 54.000 -0.103 0.000 0.853 24 D CB -0.386 40.366 40.800 -0.079 0.000 0.939 24 D HN 0.442 nan 8.370 nan 0.000 0.481 25 N N 0.022 118.601 118.700 -0.200 0.000 2.461 25 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 25 N C 0.999 176.353 175.510 -0.261 0.000 1.134 25 N CA 0.715 53.633 53.050 -0.219 0.000 0.878 25 N CB 0.727 39.065 38.487 -0.248 0.000 0.972 25 N HN 0.171 nan 8.380 nan 0.000 0.456 26 G N 1.130 109.768 108.800 -0.270 0.000 2.198 26 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 26 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 26 G C 0.665 175.353 174.900 -0.352 0.000 1.042 26 G CA 0.065 45.018 45.100 -0.246 0.000 0.791 26 G HN 0.358 nan 8.290 nan 0.000 0.502 27 L N -0.186 120.648 121.223 -0.649 0.000 2.554 27 L HA 0.353 4.693 4.340 -0.000 0.000 0.225 27 L C 1.902 178.305 176.870 -0.777 0.000 1.104 27 L CA 0.433 54.735 54.840 -0.897 0.000 0.866 27 L CB 0.145 41.271 42.059 -1.554 0.000 1.047 27 L HN 0.362 nan 8.230 nan 0.000 0.468 28 G N 0.046 108.505 108.800 -0.568 0.000 2.476 28 G HA2 0.358 4.317 3.960 -0.000 0.000 0.286 28 G HA3 0.358 4.317 3.960 -0.000 0.000 0.286 28 G C -0.906 173.974 174.900 -0.034 0.000 1.177 28 G CA -0.360 44.613 45.100 -0.212 0.000 0.870 28 G HN 0.139 nan 8.290 nan 0.000 0.528 29 D N -0.546 119.903 120.400 0.082 0.000 2.549 29 D HA 0.484 5.124 4.640 -0.000 0.000 0.270 29 D C 1.455 177.828 176.300 0.122 0.000 1.181 29 D CA -0.036 54.009 54.000 0.074 0.000 1.070 29 D CB 0.897 41.736 40.800 0.065 0.000 1.154 29 D HN 0.397 nan 8.370 nan 0.000 0.602 30 A N -0.284 122.584 122.820 0.080 0.000 1.892 30 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 30 A C -0.459 177.181 177.584 0.093 0.000 1.188 30 A CA 1.858 53.940 52.037 0.076 0.000 0.631 30 A CB -1.902 17.127 19.000 0.048 0.000 0.822 30 A HN 0.580 nan 8.150 nan 0.000 0.447 31 P HA -0.141 nan 4.420 nan 0.000 0.216 31 P C 1.443 178.803 177.300 0.099 0.000 1.150 31 P CA 0.964 64.113 63.100 0.081 0.000 0.837 31 P CB -0.165 31.579 31.700 0.073 0.000 0.786 32 F N 0.229 120.195 119.950 0.027 0.000 2.134 32 F HA -0.165 4.361 4.527 -0.000 0.000 0.299 32 F C 1.935 177.750 175.800 0.026 0.000 1.097 32 F CA 1.452 59.469 58.000 0.029 0.000 1.264 32 F CB -0.684 38.361 39.000 0.074 0.000 1.001 32 F HN -0.255 nan 8.300 nan 0.000 0.479 33 L N -0.349 120.998 121.223 0.207 0.000 2.093 33 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 33 L C 2.072 178.960 176.870 0.031 0.000 1.085 33 L CA 1.106 56.015 54.840 0.114 0.000 0.755 33 L CB -0.806 41.331 42.059 0.129 0.000 0.904 33 L HN 0.071 nan 8.230 nan 0.000 0.435 34 D N 0.200 120.616 120.400 0.026 0.000 2.117 34 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 34 D C 2.360 178.652 176.300 -0.012 0.000 0.987 34 D CA 1.079 55.088 54.000 0.015 0.000 0.829 34 D CB -0.072 40.740 40.800 0.019 0.000 0.961 34 D HN 0.244 nan 8.370 nan 0.000 0.460 35 R N 0.050 120.508 120.500 -0.071 0.000 2.081 35 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 35 R C 2.347 178.593 176.300 -0.091 0.000 1.131 35 R CA 0.508 56.543 56.100 -0.108 0.000 0.960 35 R CB -0.479 29.705 30.300 -0.194 0.000 0.856 35 R HN 0.142 nan 8.270 nan 0.000 0.436 36 L N 1.352 122.475 121.223 -0.168 0.000 2.017 36 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 36 L C 2.569 179.592 176.870 0.254 0.000 1.073 36 L CA 1.729 56.543 54.840 -0.042 0.000 0.745 36 L CB -0.383 41.559 42.059 -0.195 0.000 0.894 36 L HN 0.033 nan 8.230 nan 0.000 0.432 37 R N -0.235 120.348 120.500 0.137 0.000 2.073 37 R HA -0.227 4.113 4.340 -0.000 0.000 0.234 37 R C 2.436 178.799 176.300 0.106 0.000 1.134 37 R CA 1.817 58.003 56.100 0.142 0.000 0.952 37 R CB -0.246 30.106 30.300 0.086 0.000 0.850 37 R HN 0.511 nan 8.270 nan 0.000 0.433 38 R N 0.253 120.793 120.500 0.067 0.000 2.092 38 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 38 R C 1.483 177.807 176.300 0.039 0.000 1.119 38 R CA 1.882 58.006 56.100 0.040 0.000 0.970 38 R CB -0.546 29.767 30.300 0.022 0.000 0.864 38 R HN 0.219 nan 8.270 nan 0.000 0.440 39 D N 0.584 121.032 120.400 0.081 0.000 2.178 39 D HA -0.165 4.475 4.640 -0.000 0.000 0.202 39 D C 1.852 178.117 176.300 -0.058 0.000 0.974 39 D CA 1.143 55.189 54.000 0.077 0.000 0.841 39 D CB -0.247 40.667 40.800 0.189 0.000 0.953 39 D HN 0.485 nan 8.370 nan 0.000 0.478 40 Q N 0.746 120.492 119.800 -0.090 0.000 2.084 40 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 40 Q C 1.851 177.709 176.000 -0.236 0.000 0.978 40 Q CA 1.207 56.742 55.803 -0.446 0.000 0.844 40 Q CB 0.187 28.762 28.738 -0.271 0.000 0.898 40 Q HN 0.158 nan 8.270 nan 0.000 0.426 41 K N -0.310 120.035 120.400 -0.091 0.000 2.026 41 K HA -0.093 4.226 4.320 -0.000 0.000 0.208 41 K C 2.329 178.903 176.600 -0.044 0.000 1.048 41 K CA 1.479 57.734 56.287 -0.053 0.000 0.929 41 K CB -0.095 32.395 32.500 -0.017 0.000 0.713 41 K HN 0.065 nan 8.250 nan 0.000 0.439 42 S N 1.496 117.178 115.700 -0.030 0.000 2.359 42 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 42 S C 1.953 176.561 174.600 0.014 0.000 1.035 42 S CA 1.138 59.336 58.200 -0.004 0.000 1.018 42 S CB -0.231 62.976 63.200 0.011 0.000 0.876 42 S HN 0.186 nan 8.310 nan 0.000 0.448 43 L N 0.913 122.124 121.223 -0.021 0.000 2.083 43 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 43 L C 2.433 179.373 176.870 0.116 0.000 1.083 43 L CA 1.218 56.093 54.840 0.058 0.000 0.752 43 L CB -0.367 41.594 42.059 -0.163 0.000 0.899 43 L HN 0.234 nan 8.230 nan 0.000 0.433 44 K N -0.235 120.153 120.400 -0.019 0.000 2.097 44 K HA -0.114 4.205 4.320 -0.000 0.000 0.206 44 K C 2.119 178.716 176.600 -0.006 0.000 1.049 44 K CA 1.232 57.511 56.287 -0.013 0.000 0.933 44 K CB -0.406 32.060 32.500 -0.055 0.000 0.717 44 K HN 0.396 nan 8.250 nan 0.000 0.442 45 G N 1.093 109.886 108.800 -0.010 0.000 2.404 45 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 45 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 45 G C 1.433 176.304 174.900 -0.048 0.000 1.174 45 G CA 0.475 45.560 45.100 -0.024 0.000 0.780 45 G HN 0.197 nan 8.290 nan 0.000 0.537 46 R N 0.076 120.561 120.500 -0.025 0.000 2.081 46 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 46 R C 2.903 178.968 176.300 -0.391 0.000 1.131 46 R CA 1.082 57.109 56.100 -0.121 0.000 0.960 46 R CB -0.614 29.712 30.300 0.043 0.000 0.856 46 R HN 0.353 nan 8.270 nan 0.000 0.436 47 G N 0.913 109.514 108.800 -0.331 0.000 2.422 47 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 47 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 47 G C 1.212 175.974 174.900 -0.230 0.000 1.146 47 G CA 0.708 45.570 45.100 -0.397 0.000 0.769 47 G HN 0.341 nan 8.290 nan 0.000 0.547 48 N N 0.095 118.714 118.700 -0.134 0.000 2.109 48 N HA -0.119 4.620 4.740 -0.000 0.000 0.188 48 N C 2.181 177.625 175.510 -0.111 0.000 1.034 48 N CA 1.768 54.762 53.050 -0.094 0.000 0.846 48 N CB -0.241 38.210 38.487 -0.059 0.000 1.010 48 N HN 0.198 nan 8.380 nan 0.000 0.425 49 T N 1.890 116.369 114.554 -0.125 0.000 2.699 49 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 49 T C 1.917 176.534 174.700 -0.138 0.000 1.036 49 T CA 1.035 63.066 62.100 -0.114 0.000 1.147 49 T CB -0.138 68.668 68.868 -0.104 0.000 0.862 49 T HN 0.223 nan 8.240 nan 0.000 0.446 50 L N 0.072 121.164 121.223 -0.218 0.000 2.418 50 L HA 0.244 4.584 4.340 -0.000 0.000 0.218 50 L C 1.893 178.660 176.870 -0.171 0.000 1.125 50 L CA 0.394 55.099 54.840 -0.226 0.000 0.835 50 L CB -0.507 41.322 42.059 -0.383 0.000 0.953 50 L HN 0.489 nan 8.230 nan 0.000 0.454 51 G N 1.140 109.849 108.800 -0.152 0.000 2.198 51 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 51 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 51 G C -0.040 174.809 174.900 -0.085 0.000 1.042 51 G CA -0.059 44.984 45.100 -0.096 0.000 0.791 51 G HN 0.235 nan 8.290 nan 0.000 0.502 52 L N 0.328 121.472 121.223 -0.130 0.000 2.313 52 L HA 0.425 4.765 4.340 -0.000 0.000 0.283 52 L C 0.190 177.091 176.870 0.051 0.000 1.013 52 L CA -1.027 53.784 54.840 -0.048 0.000 0.816 52 L CB 1.617 43.620 42.059 -0.092 0.000 1.236 52 L HN 0.220 nan 8.230 nan 0.000 0.419 53 D N 2.201 122.650 120.400 0.082 0.000 2.425 53 D HA 0.093 4.733 4.640 -0.000 0.000 0.247 53 D C 1.061 177.460 176.300 0.165 0.000 1.147 53 D CA 0.103 54.159 54.000 0.094 0.000 0.879 53 D CB 1.048 41.882 40.800 0.057 0.000 1.179 53 D HN 0.371 nan 8.370 nan 0.000 0.456 54 I N 2.630 123.288 120.570 0.147 0.000 2.226 54 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 54 I C 2.207 178.347 176.117 0.038 0.000 1.100 54 I CA 0.945 62.304 61.300 0.099 0.000 1.374 54 I CB -0.191 37.825 38.000 0.027 0.000 1.057 54 I HN 0.642 nan 8.210 nan 0.000 0.413 55 E N 0.348 120.571 120.200 0.038 0.000 2.077 55 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 55 E C 2.055 178.669 176.600 0.023 0.000 0.989 55 E CA 1.829 58.245 56.400 0.026 0.000 0.800 55 E CB 0.100 29.816 29.700 0.026 0.000 0.746 55 E HN 0.437 nan 8.360 nan 0.000 0.452 56 T N 0.510 115.087 114.554 0.039 0.000 2.737 56 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 56 T C 1.892 176.617 174.700 0.041 0.000 1.038 56 T CA 1.290 63.412 62.100 0.038 0.000 1.144 56 T CB -0.299 68.599 68.868 0.048 0.000 0.866 56 T HN 0.300 nan 8.240 nan 0.000 0.434 57 A N 1.455 124.318 122.820 0.070 0.000 1.902 57 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 57 A C 2.555 180.136 177.584 -0.005 0.000 1.181 57 A CA 2.074 54.148 52.037 0.062 0.000 0.623 57 A CB -1.309 17.761 19.000 0.117 0.000 0.818 57 A HN 0.484 nan 8.150 nan 0.000 0.443 58 T N 0.654 115.205 114.554 -0.006 0.000 2.720 58 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 58 T C 1.778 176.488 174.700 0.015 0.000 1.037 58 T CA 1.573 63.706 62.100 0.055 0.000 1.144 58 T CB -0.410 68.496 68.868 0.064 0.000 0.864 58 T HN 0.388 nan 8.240 nan 0.000 0.444 59 L N 0.678 121.883 121.223 -0.030 0.000 2.093 59 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 59 L C 2.638 179.450 176.870 -0.096 0.000 1.085 59 L CA 0.717 55.509 54.840 -0.080 0.000 0.755 59 L CB -0.655 41.376 42.059 -0.046 0.000 0.904 59 L HN 0.154 nan 8.230 nan 0.000 0.435 60 V N 0.113 120.000 119.914 -0.044 0.000 2.358 60 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 60 V C 2.658 178.718 176.094 -0.056 0.000 1.047 60 V CA 1.888 64.171 62.300 -0.029 0.000 1.035 60 V CB -1.276 30.555 31.823 0.014 0.000 0.658 60 V HN 0.540 nan 8.190 nan 0.000 0.452 61 G N -0.201 108.570 108.800 -0.048 0.000 2.440 61 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 61 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 61 G C 1.627 176.368 174.900 -0.266 0.000 1.154 61 G CA 1.194 46.279 45.100 -0.026 0.000 0.767 61 G HN 0.500 nan 8.290 nan 0.000 0.552 62 K N -0.293 119.698 120.400 -0.682 0.000 2.009 62 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 62 K C 2.501 178.723 176.600 -0.629 0.000 1.049 62 K CA 1.604 57.031 56.287 -1.433 0.000 0.929 62 K CB -0.220 31.648 32.500 -1.052 0.000 0.714 62 K HN 0.285 nan 8.250 nan 0.000 0.440 63 Q N 0.764 120.382 119.800 -0.305 0.000 2.119 63 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 63 Q C 2.066 178.087 176.000 0.035 0.000 0.972 63 Q CA 1.433 57.173 55.803 -0.104 0.000 0.847 63 Q CB -0.057 28.670 28.738 -0.019 0.000 0.903 63 Q HN 0.458 nan 8.270 nan 0.000 0.433 64 I N -0.224 120.356 120.570 0.018 0.000 2.202 64 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 64 I C 2.342 178.523 176.117 0.105 0.000 1.091 64 I CA 0.795 62.153 61.300 0.096 0.000 1.368 64 I CB -0.242 37.796 38.000 0.064 0.000 1.058 64 I HN -0.022 nan 8.210 nan 0.000 0.410 65 V N 0.539 120.476 119.914 0.038 0.000 2.427 65 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 65 V C 2.308 178.433 176.094 0.051 0.000 1.051 65 V CA 1.754 64.113 62.300 0.097 0.000 1.048 65 V CB -0.631 31.343 31.823 0.252 0.000 0.666 65 V HN 0.411 nan 8.190 nan 0.000 0.456 66 E N -1.165 118.997 120.200 -0.064 0.000 2.118 66 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 66 E C 2.009 178.487 176.600 -0.203 0.000 0.992 66 E CA 1.688 57.998 56.400 -0.151 0.000 0.804 66 E CB -0.183 29.363 29.700 -0.256 0.000 0.741 66 E HN 0.735 nan 8.360 nan 0.000 0.458 67 W N 0.380 121.669 121.300 -0.020 0.000 2.436 67 W HA -0.009 4.651 4.660 0.000 0.000 0.284 67 W C 1.933 178.455 176.519 0.005 0.000 1.225 67 W CA 0.346 57.686 57.345 -0.008 0.000 1.271 67 W CB -0.014 29.438 29.460 -0.013 0.000 1.114 67 W HN 0.042 nan 8.180 nan 0.000 0.559 68 I N -0.118 120.570 120.570 0.197 0.000 2.226 68 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 68 I C 2.128 178.300 176.117 0.091 0.000 1.100 68 I CA 1.245 62.627 61.300 0.137 0.000 1.374 68 I CB -0.591 37.476 38.000 0.111 0.000 1.057 68 I HN -0.052 nan 8.210 nan 0.000 0.413 69 L N 0.366 121.622 121.223 0.054 0.000 2.027 69 L HA -0.209 4.131 4.340 -0.000 0.000 0.206 69 L C 2.588 179.455 176.870 -0.005 0.000 1.074 69 L CA 1.368 56.221 54.840 0.021 0.000 0.745 69 L CB -0.624 41.441 42.059 0.010 0.000 0.898 69 L HN 0.184 nan 8.230 nan 0.000 0.433 70 K N 0.289 120.655 120.400 -0.056 0.000 2.147 70 K HA -0.229 4.090 4.320 -0.000 0.000 0.205 70 K C 2.130 178.751 176.600 0.035 0.000 1.049 70 K CA 1.181 57.411 56.287 -0.095 0.000 0.936 70 K CB -0.021 32.264 32.500 -0.357 0.000 0.722 70 K HN 0.173 nan 8.250 nan 0.000 0.446 71 E N 0.835 121.107 120.200 0.120 0.000 2.171 71 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 71 E C 0.252 176.900 176.600 0.081 0.000 0.997 71 E CA 1.058 57.542 56.400 0.140 0.000 0.810 71 E CB 0.175 29.963 29.700 0.148 0.000 0.738 71 E HN 0.270 nan 8.360 nan 0.000 0.467 72 E N 0.000 120.232 120.200 0.054 0.000 0.000 72 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 72 E CA 0.000 56.422 56.400 0.036 0.000 0.000 72 E CB 0.000 29.718 29.700 0.030 0.000 0.000 72 E HN 0.000 nan 8.360 nan 0.000 0.000