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 1y3b_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVTM SYRIDRVRLF DATA SEQUENCE VDRLDNIAQV PRVG 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 20 M HA 0.000 nan 4.480 nan 0.000 0.227 20 M C 0.000 176.247 176.300 -0.088 0.000 1.140 20 M CA 0.000 nan 55.300 nan 0.000 0.988 20 M CB 0.000 nan 32.600 nan 0.000 1.302 21 K N 1.744 122.068 120.400 -0.126 0.000 2.383 21 K HA 0.516 4.836 4.320 -0.000 0.000 0.286 21 K C 0.915 177.253 176.600 -0.438 0.000 1.051 21 K CA 0.927 57.028 56.287 -0.310 0.000 0.974 21 K CB 0.495 32.784 32.500 -0.351 0.000 0.968 21 K HN 1.119 nan 8.250 nan 0.000 0.475 22 T N 0.238 114.494 114.554 -0.498 0.000 3.043 22 T HA 0.238 4.588 4.350 -0.000 0.000 0.272 22 T C -0.153 174.249 174.700 -0.497 0.000 0.990 22 T CA -0.448 61.402 62.100 -0.417 0.000 0.897 22 T CB 0.169 68.976 68.868 -0.102 0.000 1.111 22 T HN 0.580 nan 8.240 nan 0.000 0.529 23 E N 0.110 119.864 120.200 -0.743 0.000 2.356 23 E HA 0.348 4.698 4.350 -0.000 0.000 0.275 23 E C -1.453 174.835 176.600 -0.519 0.000 0.904 23 E CA -0.887 55.303 56.400 -0.349 0.000 0.757 23 E CB 1.746 31.368 29.700 -0.131 0.000 1.232 23 E HN 0.340 nan 8.360 nan 0.000 0.442 24 W N 3.360 124.678 121.300 0.029 0.000 1.890 24 W HA 0.197 4.856 4.660 -0.000 0.000 0.293 24 W C -2.180 174.354 176.519 0.025 0.000 0.895 24 W CA -1.380 55.979 57.345 0.023 0.000 1.968 24 W CB 1.051 30.522 29.460 0.020 0.000 2.198 24 W HN 0.464 nan 8.180 nan 0.000 0.401 25 P HA -0.227 nan 4.420 nan 0.000 0.222 25 P C 1.462 178.825 177.300 0.105 0.000 1.147 25 P CA 1.734 64.899 63.100 0.107 0.000 0.790 25 P CB 0.154 31.885 31.700 0.053 0.000 0.780 26 E N 0.679 120.948 120.200 0.115 0.000 2.409 26 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 26 E C 1.742 178.403 176.600 0.102 0.000 1.024 26 E CA 0.671 57.129 56.400 0.097 0.000 0.861 26 E CB -1.016 28.739 29.700 0.092 0.000 0.788 26 E HN 0.336 nan 8.360 nan 0.000 0.521 27 L N 1.129 122.432 121.223 0.134 0.000 2.558 27 L HA 0.119 4.459 4.340 -0.000 0.000 0.225 27 L C 0.686 177.598 176.870 0.071 0.000 1.128 27 L CA -0.218 54.679 54.840 0.094 0.000 0.868 27 L CB 0.385 42.497 42.059 0.089 0.000 1.006 27 L HN -0.123 nan 8.230 nan 0.000 0.454 28 V N 1.070 121.031 119.914 0.079 0.000 2.599 28 V HA 0.171 4.291 4.120 -0.000 0.000 0.300 28 V C 1.394 177.516 176.094 0.046 0.000 1.034 28 V CA 1.227 63.565 62.300 0.064 0.000 1.115 28 V CB 0.487 32.348 31.823 0.063 0.000 0.934 28 V HN 0.635 nan 8.190 nan 0.000 0.485 29 G N 3.752 112.575 108.800 0.039 0.000 2.199 29 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 29 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 29 G C 0.322 175.236 174.900 0.023 0.000 0.982 29 G CA -0.015 45.103 45.100 0.029 0.000 0.632 29 G HN 0.537 nan 8.290 nan 0.000 0.529 30 K N 1.383 121.797 120.400 0.024 0.000 2.098 30 K HA 0.587 4.907 4.320 -0.000 0.000 0.244 30 K C 1.138 177.742 176.600 0.006 0.000 1.014 30 K CA 0.217 56.513 56.287 0.014 0.000 0.917 30 K CB 0.959 33.467 32.500 0.013 0.000 1.072 30 K HN 0.658 nan 8.250 nan 0.000 0.477 31 S N -0.739 114.960 115.700 -0.002 0.000 2.573 31 S HA -0.017 4.453 4.470 -0.000 0.000 0.277 31 S C 1.344 175.932 174.600 -0.020 0.000 1.346 31 S CA -0.535 57.659 58.200 -0.009 0.000 1.034 31 S CB 0.887 64.080 63.200 -0.011 0.000 0.879 31 S HN 0.375 nan 8.310 nan 0.000 0.528 32 V N 1.966 121.866 119.914 -0.024 0.000 2.469 32 V HA -0.169 3.951 4.120 -0.000 0.000 0.251 32 V C 2.262 178.324 176.094 -0.054 0.000 1.064 32 V CA 2.504 64.779 62.300 -0.042 0.000 1.066 32 V CB -1.081 30.716 31.823 -0.043 0.000 0.667 32 V HN 0.971 nan 8.190 nan 0.000 0.461 33 E N 0.101 120.276 120.200 -0.042 0.000 2.051 33 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 33 E C 2.193 178.764 176.600 -0.049 0.000 0.991 33 E CA 1.787 58.160 56.400 -0.044 0.000 0.799 33 E CB -0.277 29.404 29.700 -0.032 0.000 0.748 33 E HN 0.793 nan 8.360 nan 0.000 0.449 34 E N 0.166 120.342 120.200 -0.039 0.000 2.106 34 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 34 E C 1.985 178.549 176.600 -0.061 0.000 0.984 34 E CA 0.893 57.270 56.400 -0.038 0.000 0.806 34 E CB -0.095 29.593 29.700 -0.020 0.000 0.750 34 E HN 0.242 nan 8.360 nan 0.000 0.458 35 A N 1.488 124.265 122.820 -0.072 0.000 1.883 35 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 35 A C 2.051 179.525 177.584 -0.184 0.000 1.186 35 A CA 1.884 53.847 52.037 -0.123 0.000 0.624 35 A CB -0.435 18.501 19.000 -0.108 0.000 0.822 35 A HN 0.174 nan 8.150 nan 0.000 0.444 36 K N -0.456 119.856 120.400 -0.148 0.000 2.063 36 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 36 K C 2.238 178.753 176.600 -0.143 0.000 1.048 36 K CA 1.704 57.897 56.287 -0.157 0.000 0.928 36 K CB -0.159 32.272 32.500 -0.114 0.000 0.713 36 K HN 0.544 nan 8.250 nan 0.000 0.442 37 K N 1.017 121.356 120.400 -0.103 0.000 2.026 37 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 37 K C 1.981 178.532 176.600 -0.081 0.000 1.048 37 K CA 1.252 57.493 56.287 -0.076 0.000 0.929 37 K CB 0.014 32.484 32.500 -0.049 0.000 0.713 37 K HN -0.080 nan 8.250 nan 0.000 0.439 38 V N 1.496 121.352 119.914 -0.095 0.000 2.295 38 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 38 V C 2.297 178.305 176.094 -0.143 0.000 1.049 38 V CA 1.800 64.055 62.300 -0.076 0.000 1.024 38 V CB -0.317 31.477 31.823 -0.048 0.000 0.648 38 V HN 0.326 nan 8.190 nan 0.000 0.447 39 I N -0.523 119.836 120.570 -0.352 0.000 2.315 39 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 39 I C 2.192 178.178 176.117 -0.219 0.000 1.117 39 I CA 1.473 62.443 61.300 -0.549 0.000 1.404 39 I CB -0.219 37.283 38.000 -0.830 0.000 1.071 39 I HN 0.245 nan 8.210 nan 0.000 0.419 40 L N -0.120 121.008 121.223 -0.159 0.000 2.275 40 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 40 L C 2.472 179.327 176.870 -0.026 0.000 1.119 40 L CA 1.032 55.824 54.840 -0.080 0.000 0.790 40 L CB -0.502 41.512 42.059 -0.076 0.000 0.919 40 L HN 0.343 nan 8.230 nan 0.000 0.443 41 Q N -0.299 119.494 119.800 -0.011 0.000 2.083 41 Q HA -0.166 4.174 4.340 -0.000 0.000 0.198 41 Q C 1.501 177.540 176.000 0.065 0.000 0.969 41 Q CA 1.253 57.071 55.803 0.025 0.000 0.838 41 Q CB 0.039 28.796 28.738 0.032 0.000 0.900 41 Q HN 0.475 nan 8.270 nan 0.000 0.436 42 D N 0.364 120.835 120.400 0.118 0.000 2.194 42 D HA -0.031 4.609 4.640 -0.000 0.000 0.204 42 D C 0.543 176.945 176.300 0.170 0.000 0.964 42 D CA 1.039 55.157 54.000 0.197 0.000 0.846 42 D CB 0.257 41.313 40.800 0.427 0.000 0.962 42 D HN -0.004 nan 8.370 nan 0.000 0.490 43 K N 0.197 120.672 120.400 0.126 0.000 2.992 43 K HA 0.193 4.513 4.320 -0.000 0.000 0.178 43 K C -2.353 174.264 176.600 0.029 0.000 1.122 43 K CA -1.258 55.089 56.287 0.098 0.000 0.926 43 K CB 1.754 34.350 32.500 0.160 0.000 1.121 43 K HN -0.284 nan 8.250 nan 0.000 0.610 44 P HA -0.120 nan 4.420 nan 0.000 0.221 44 P C 0.557 177.852 177.300 -0.010 0.000 1.145 44 P CA 0.859 63.959 63.100 -0.001 0.000 0.795 44 P CB 0.297 32.000 31.700 0.005 0.000 0.775 45 A N -1.043 121.775 122.820 -0.002 0.000 2.307 45 A HA 0.463 4.783 4.320 -0.000 0.000 0.218 45 A C 1.078 178.651 177.584 -0.018 0.000 1.228 45 A CA -0.010 52.022 52.037 -0.009 0.000 0.857 45 A CB -0.933 18.066 19.000 -0.001 0.000 0.897 45 A HN 0.192 nan 8.150 nan 0.000 0.495 46 A N 0.012 122.817 122.820 -0.025 0.000 2.540 46 A HA 0.331 4.651 4.320 -0.000 0.000 0.239 46 A C 0.210 177.759 177.584 -0.058 0.000 1.061 46 A CA 0.170 52.181 52.037 -0.043 0.000 0.758 46 A CB -0.087 18.869 19.000 -0.073 0.000 0.991 46 A HN 0.534 nan 8.150 nan 0.000 0.502 47 Q N 1.417 121.181 119.800 -0.060 0.000 2.421 47 Q HA 0.454 4.794 4.340 -0.000 0.000 0.242 47 Q C -0.833 175.116 176.000 -0.085 0.000 1.024 47 Q CA 0.190 55.954 55.803 -0.065 0.000 0.891 47 Q CB 0.840 29.545 28.738 -0.055 0.000 1.222 47 Q HN 0.703 nan 8.270 nan 0.000 0.483 48 I N 3.810 124.321 120.570 -0.098 0.000 2.365 48 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 48 I C -0.483 175.562 176.117 -0.120 0.000 1.004 48 I CA -0.633 60.592 61.300 -0.124 0.000 1.311 48 I CB 0.961 38.877 38.000 -0.140 0.000 1.401 48 I HN 0.450 nan 8.210 nan 0.000 0.491 49 I N 6.726 127.209 120.570 -0.146 0.000 2.466 49 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 49 I C -0.397 175.595 176.117 -0.209 0.000 1.026 49 I CA -0.496 60.712 61.300 -0.152 0.000 1.078 49 I CB 1.983 39.901 38.000 -0.137 0.000 1.249 49 I HN 0.118 nan 8.210 nan 0.000 0.429 50 V N 7.243 127.052 119.914 -0.175 0.000 2.407 50 V HA 0.525 4.645 4.120 -0.000 0.000 0.278 50 V C -0.022 175.957 176.094 -0.191 0.000 1.037 50 V CA -0.427 61.759 62.300 -0.190 0.000 0.900 50 V CB 1.122 32.871 31.823 -0.123 0.000 0.983 50 V HN 0.460 nan 8.190 nan 0.000 0.459 51 L N 6.127 127.188 121.223 -0.270 0.000 2.371 51 L HA 0.587 4.927 4.340 -0.000 0.000 0.262 51 L C -2.712 174.138 176.870 -0.034 0.000 1.006 51 L CA -2.147 52.580 54.840 -0.188 0.000 0.818 51 L CB 2.880 44.737 42.059 -0.336 0.000 1.354 51 L HN 0.378 nan 8.230 nan 0.000 0.415 52 P HA 0.063 nan 4.420 nan 0.000 0.276 52 P C -0.279 177.183 177.300 0.271 0.000 1.235 52 P CA -0.122 63.054 63.100 0.126 0.000 0.772 52 P CB 1.004 32.753 31.700 0.082 0.000 0.871 53 V N 3.793 123.855 119.914 0.246 0.000 3.032 53 V HA 0.242 4.362 4.120 -0.000 0.000 0.307 53 V C 1.453 177.597 176.094 0.083 0.000 1.097 53 V CA 1.903 64.322 62.300 0.197 0.000 1.191 53 V CB -0.291 31.600 31.823 0.113 0.000 0.964 53 V HN 0.989 nan 8.190 nan 0.000 0.494 54 G N 3.448 112.241 108.800 -0.012 0.000 2.143 54 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 54 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 54 G C 0.175 175.084 174.900 0.015 0.000 0.991 54 G CA 0.590 45.680 45.100 -0.016 0.000 0.689 54 G HN 1.534 nan 8.290 nan 0.000 0.522 55 T N -1.495 113.092 114.554 0.056 0.000 2.936 55 T HA 0.785 5.135 4.350 -0.000 0.000 0.282 55 T C 0.362 175.095 174.700 0.055 0.000 1.003 55 T CA -1.081 61.066 62.100 0.078 0.000 1.005 55 T CB 2.306 71.257 68.868 0.138 0.000 1.097 55 T HN 0.238 nan 8.240 nan 0.000 0.532 56 I N 2.138 122.742 120.570 0.057 0.000 2.428 56 I HA 0.540 4.709 4.170 -0.000 0.000 0.296 56 I C 0.348 176.516 176.117 0.084 0.000 0.985 56 I CA -0.708 60.620 61.300 0.046 0.000 1.260 56 I CB 1.365 39.382 38.000 0.029 0.000 1.389 56 I HN 0.782 nan 8.210 nan 0.000 0.484 57 V N 1.740 121.710 119.914 0.092 0.000 3.160 57 V HA 0.671 4.791 4.120 -0.000 0.000 0.310 57 V C 0.136 176.281 176.094 0.085 0.000 1.181 57 V CA -0.873 61.497 62.300 0.116 0.000 1.047 57 V CB 1.412 33.361 31.823 0.210 0.000 1.068 57 V HN 0.850 nan 8.190 nan 0.000 0.441 58 T N -0.023 114.577 114.554 0.075 0.000 2.903 58 T HA 0.264 4.614 4.350 -0.000 0.000 0.314 58 T C 0.425 175.171 174.700 0.075 0.000 1.078 58 T CA -0.209 61.929 62.100 0.062 0.000 1.114 58 T CB 0.433 69.332 68.868 0.051 0.000 0.987 58 T HN 0.681 nan 8.240 nan 0.000 0.548 59 M N 2.387 122.028 119.600 0.067 0.000 2.756 59 M HA 0.194 4.674 4.480 -0.000 0.000 0.320 59 M C 0.695 177.050 176.300 0.093 0.000 1.245 59 M CA -0.353 54.994 55.300 0.080 0.000 0.972 59 M CB -0.827 31.808 32.600 0.060 0.000 1.327 59 M HN 0.892 nan 8.290 nan 0.000 0.505 60 S N -0.161 115.592 115.700 0.089 0.000 2.603 60 S HA 0.371 4.841 4.470 -0.000 0.000 0.268 60 S C -0.725 173.973 174.600 0.163 0.000 1.317 60 S CA -0.392 57.871 58.200 0.104 0.000 1.012 60 S CB 1.294 64.534 63.200 0.066 0.000 0.926 60 S HN 0.417 nan 8.310 nan 0.000 0.539 61 Y N 0.988 121.306 120.300 0.030 0.000 2.328 61 Y HA 0.536 5.087 4.550 0.000 0.000 0.333 61 Y C -0.170 175.748 175.900 0.031 0.000 0.958 61 Y CA -0.833 57.287 58.100 0.034 0.000 1.167 61 Y CB 1.137 39.615 38.460 0.030 0.000 1.151 61 Y HN 0.739 nan 8.280 nan 0.000 0.470 62 R N 7.410 127.684 120.500 -0.377 0.000 2.435 62 R HA 0.319 4.659 4.340 -0.000 0.000 0.308 62 R C 0.903 176.960 176.300 -0.405 0.000 0.975 62 R CA -0.433 55.511 56.100 -0.260 0.000 0.867 62 R CB 0.997 31.219 30.300 -0.131 0.000 1.171 62 R HN 0.954 nan 8.270 nan 0.000 0.470 63 I N -1.031 119.351 120.570 -0.314 0.000 2.756 63 I HA -0.112 4.058 4.170 -0.000 0.000 0.262 63 I C 0.544 176.591 176.117 -0.116 0.000 1.225 63 I CA 1.028 62.186 61.300 -0.236 0.000 1.472 63 I CB 0.067 38.031 38.000 -0.060 0.000 1.094 63 I HN 0.363 nan 8.210 nan 0.000 0.454 64 D N 1.357 121.701 120.400 -0.094 0.000 2.348 64 D HA 0.041 4.681 4.640 -0.000 0.000 0.211 64 D C 0.895 177.161 176.300 -0.057 0.000 0.998 64 D CA 0.369 54.338 54.000 -0.051 0.000 0.873 64 D CB 0.223 40.999 40.800 -0.039 0.000 0.925 64 D HN 0.385 nan 8.370 nan 0.000 0.524 65 R N 0.682 121.130 120.500 -0.087 0.000 2.474 65 R HA 0.430 4.770 4.340 -0.000 0.000 0.295 65 R C -1.244 175.020 176.300 -0.060 0.000 0.980 65 R CA -0.347 55.706 56.100 -0.079 0.000 0.934 65 R CB 1.377 31.624 30.300 -0.087 0.000 1.101 65 R HN -0.296 nan 8.270 nan 0.000 0.469 66 V N 5.166 125.038 119.914 -0.070 0.000 2.447 66 V HA 0.391 4.511 4.120 -0.000 0.000 0.292 66 V C -0.290 175.738 176.094 -0.111 0.000 1.021 66 V CA -0.816 61.446 62.300 -0.063 0.000 0.850 66 V CB 1.464 33.208 31.823 -0.133 0.000 1.005 66 V HN 0.806 nan 8.190 nan 0.000 0.426 67 R N 4.425 124.868 120.500 -0.096 0.000 2.390 67 R HA 0.652 4.992 4.340 -0.000 0.000 0.291 67 R C -0.970 175.174 176.300 -0.260 0.000 1.070 67 R CA -0.397 55.558 56.100 -0.242 0.000 1.014 67 R CB 1.079 31.198 30.300 -0.303 0.000 1.007 67 R HN 0.564 nan 8.270 nan 0.000 0.466 68 L N 4.340 125.351 121.223 -0.354 0.000 2.319 68 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 68 L C -0.881 175.788 176.870 -0.334 0.000 1.005 68 L CA -0.583 54.120 54.840 -0.229 0.000 0.828 68 L CB 0.904 42.866 42.059 -0.162 0.000 1.227 68 L HN 0.454 nan 8.230 nan 0.000 0.415 69 F N 3.462 123.410 119.950 -0.003 0.000 2.404 69 F HA 0.386 4.913 4.527 0.000 0.000 0.358 69 F C 0.469 176.269 175.800 -0.001 0.000 1.120 69 F CA -0.679 57.321 58.000 0.001 0.000 1.144 69 F CB 1.419 40.426 39.000 0.011 0.000 1.133 69 F HN 0.145 nan 8.300 nan 0.000 0.495 70 V N 0.367 120.353 119.914 0.119 0.000 2.630 70 V HA 0.630 4.750 4.120 -0.000 0.000 0.305 70 V C -0.364 175.776 176.094 0.076 0.000 1.046 70 V CA -1.040 61.303 62.300 0.072 0.000 0.934 70 V CB 1.570 33.405 31.823 0.019 0.000 1.003 70 V HN 0.630 nan 8.190 nan 0.000 0.451 71 D N 3.238 123.671 120.400 0.055 0.000 2.447 71 D HA 0.158 4.798 4.640 -0.000 0.000 0.265 71 D C 1.221 177.539 176.300 0.030 0.000 1.250 71 D CA -0.323 53.703 54.000 0.043 0.000 1.046 71 D CB 0.432 41.253 40.800 0.035 0.000 1.095 71 D HN 0.720 nan 8.370 nan 0.000 0.555 72 R N -0.554 119.960 120.500 0.024 0.000 2.285 72 R HA 0.017 4.357 4.340 -0.000 0.000 0.213 72 R C 1.244 177.551 176.300 0.012 0.000 1.068 72 R CA 0.801 56.911 56.100 0.017 0.000 1.004 72 R CB -0.662 29.647 30.300 0.015 0.000 0.873 72 R HN 0.419 nan 8.270 nan 0.000 0.467 73 L N 0.612 121.842 121.223 0.012 0.000 2.607 73 L HA 0.167 4.507 4.340 -0.000 0.000 0.228 73 L C -0.245 176.628 176.870 0.005 0.000 1.123 73 L CA -0.039 54.806 54.840 0.008 0.000 0.890 73 L CB -0.097 41.968 42.059 0.009 0.000 1.103 73 L HN 0.112 nan 8.230 nan 0.000 0.468 74 D N 0.473 120.877 120.400 0.006 0.000 2.981 74 D HA -0.151 4.488 4.640 -0.000 0.000 0.223 74 D C -0.196 176.105 176.300 0.002 0.000 1.151 74 D CA 0.612 54.613 54.000 0.001 0.000 0.827 74 D CB -0.771 40.025 40.800 -0.007 0.000 1.101 74 D HN 0.265 nan 8.370 nan 0.000 0.426 75 N N 0.276 118.982 118.700 0.011 0.000 2.466 75 N HA 0.311 5.051 4.740 -0.000 0.000 0.294 75 N C 0.521 176.046 175.510 0.026 0.000 1.129 75 N CA -0.550 52.509 53.050 0.014 0.000 0.931 75 N CB 0.804 39.300 38.487 0.016 0.000 1.193 75 N HN 0.016 nan 8.380 nan 0.000 0.500 76 I N 1.287 121.874 120.570 0.027 0.000 2.598 76 I HA 0.014 4.184 4.170 -0.000 0.000 0.284 76 I C 1.226 177.380 176.117 0.063 0.000 1.140 76 I CA 0.176 61.505 61.300 0.048 0.000 1.420 76 I CB 0.049 38.075 38.000 0.043 0.000 1.387 76 I HN 0.609 nan 8.210 nan 0.000 0.553 77 A N 6.025 128.898 122.820 0.089 0.000 2.469 77 A HA 0.209 4.529 4.320 -0.000 0.000 0.245 77 A C 0.585 178.214 177.584 0.074 0.000 1.221 77 A CA -0.001 52.081 52.037 0.074 0.000 0.946 77 A CB 0.335 19.378 19.000 0.072 0.000 1.049 77 A HN 0.763 nan 8.150 nan 0.000 0.529 78 Q N -0.469 119.397 119.800 0.110 0.000 2.418 78 Q HA 0.516 4.856 4.340 -0.000 0.000 0.282 78 Q C -1.637 174.442 176.000 0.131 0.000 1.044 78 Q CA -0.625 55.234 55.803 0.094 0.000 0.813 78 Q CB 2.242 31.023 28.738 0.072 0.000 1.428 78 Q HN 0.029 nan 8.270 nan 0.000 0.402 79 V N 4.411 124.393 119.914 0.114 0.000 2.493 79 V HA 0.148 4.268 4.120 -0.000 0.000 0.292 79 V C -2.097 174.118 176.094 0.203 0.000 1.016 79 V CA -0.663 61.724 62.300 0.144 0.000 1.097 79 V CB 0.288 32.179 31.823 0.114 0.000 0.947 79 V HN 0.701 nan 8.190 nan 0.000 0.479 80 P HA 0.330 nan 4.420 nan 0.000 0.271 80 P C -0.534 177.017 177.300 0.419 0.000 1.216 80 P CA -0.166 63.101 63.100 0.278 0.000 0.776 80 P CB 0.470 32.279 31.700 0.180 0.000 0.881 81 R N 0.742 121.457 120.500 0.359 0.000 2.739 81 R HA 0.632 4.972 4.340 -0.000 0.000 0.271 81 R C -0.772 175.719 176.300 0.318 0.000 1.010 81 R CA -1.245 55.073 56.100 0.364 0.000 0.897 81 R CB 0.708 31.141 30.300 0.223 0.000 1.236 81 R HN 0.219 nan 8.270 nan 0.000 0.466 82 V N -0.465 119.631 119.914 0.304 0.000 2.843 82 V HA 0.756 4.876 4.120 -0.000 0.000 0.305 82 V C 0.553 176.656 176.094 0.014 0.000 1.065 82 V CA 1.081 63.471 62.300 0.149 0.000 1.116 82 V CB 0.262 32.157 31.823 0.120 0.000 0.968 82 V HN 1.262 nan 8.190 nan 0.000 0.487 83 G N 0.000 108.690 108.800 -0.183 0.000 5.446 83 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 83 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 83 G CA 0.000 44.862 45.100 -0.396 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925