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 3a6n_1_B DATA FIRST_RESID 22 DATA SEQUENCE LRDNIQGITK PAIRRLARRG GVKRISGLIY EETRGVLKVF LENVIRDAVT DATA SEQUENCE YTEHAKRKTV TAMDVVYALK RQGRTLYGFG G 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.870 176.870 -0.000 0.000 1.165 22 L CA 0.000 54.840 54.840 0.000 0.000 0.813 22 L CB 0.000 42.059 42.059 0.000 0.000 0.961 23 R N 1.329 121.829 120.500 0.001 0.000 5.082 23 R HA 0.144 4.484 4.340 0.000 0.000 0.241 23 R C -1.988 174.314 176.300 0.004 0.000 0.927 23 R CA -0.696 55.405 56.100 0.002 0.000 1.151 23 R CB -0.535 29.765 30.300 -0.001 0.000 1.325 23 R HN 0.601 nan 8.270 nan 0.000 0.636 24 D N 1.263 121.666 120.400 0.005 0.000 2.400 24 D HA 0.064 4.704 4.640 0.000 0.000 0.238 24 D C 0.436 176.741 176.300 0.008 0.000 1.157 24 D CA -0.108 53.897 54.000 0.008 0.000 0.889 24 D CB 0.733 41.538 40.800 0.010 0.000 1.199 24 D HN 0.437 nan 8.370 nan 0.000 0.436 25 N N 1.539 120.245 118.700 0.010 0.000 2.142 25 N HA -0.117 4.623 4.740 0.000 0.000 0.186 25 N C 1.816 177.335 175.510 0.015 0.000 1.023 25 N CA 0.411 53.467 53.050 0.011 0.000 0.852 25 N CB 0.016 38.511 38.487 0.012 0.000 0.998 25 N HN 0.501 nan 8.380 nan 0.000 0.424 26 I N 1.458 122.039 120.570 0.018 0.000 2.493 26 I HA -0.191 3.979 4.170 0.000 0.000 0.254 26 I C 1.582 177.712 176.117 0.022 0.000 1.160 26 I CA 0.908 62.222 61.300 0.023 0.000 1.445 26 I CB 0.126 38.142 38.000 0.027 0.000 1.086 26 I HN 0.025 nan 8.210 nan 0.000 0.433 27 Q N 0.259 120.069 119.800 0.017 0.000 2.436 27 Q HA -0.042 4.298 4.340 0.000 0.000 0.209 27 Q C 2.042 178.045 176.000 0.006 0.000 0.965 27 Q CA 1.069 56.880 55.803 0.013 0.000 0.910 27 Q CB -0.376 28.367 28.738 0.008 0.000 0.980 27 Q HN 0.621 nan 8.270 nan 0.000 0.491 28 G N 0.495 109.300 108.800 0.008 0.000 2.471 28 G HA2 -0.092 3.868 3.960 0.000 0.000 0.219 28 G HA3 -0.092 3.868 3.960 0.000 0.000 0.219 28 G C 0.832 175.735 174.900 0.005 0.000 1.125 28 G CA -0.125 44.978 45.100 0.005 0.000 0.775 28 G HN 0.268 nan 8.290 nan 0.000 0.548 29 I N 3.113 123.691 120.570 0.012 0.000 2.278 29 I HA 0.116 4.286 4.170 0.000 0.000 0.296 29 I C 0.995 177.120 176.117 0.013 0.000 1.121 29 I CA -0.431 60.879 61.300 0.017 0.000 1.267 29 I CB 0.215 38.232 38.000 0.027 0.000 1.447 29 I HN 0.049 nan 8.210 nan 0.000 0.509 30 T N 1.849 116.401 114.554 -0.004 0.000 2.828 30 T HA 0.136 4.486 4.350 0.000 0.000 0.290 30 T C 1.148 175.814 174.700 -0.057 0.000 1.019 30 T CA -0.579 61.500 62.100 -0.035 0.000 1.031 30 T CB 1.905 70.746 68.868 -0.044 0.000 1.001 30 T HN 0.619 nan 8.240 nan 0.000 0.531 31 K N 1.444 121.740 120.400 -0.173 0.000 1.987 31 K HA -0.086 4.234 4.320 0.000 0.000 0.216 31 K C -0.554 175.944 176.600 -0.171 0.000 1.051 31 K CA 1.569 57.624 56.287 -0.388 0.000 0.942 31 K CB -1.357 30.727 32.500 -0.693 0.000 0.722 31 K HN 0.540 nan 8.250 nan 0.000 0.444 32 P HA -0.251 nan 4.420 nan 0.000 0.218 32 P C 1.118 178.415 177.300 -0.005 0.000 1.154 32 P CA 2.321 65.390 63.100 -0.051 0.000 0.872 32 P CB -0.150 31.521 31.700 -0.048 0.000 0.790 33 A N -0.114 122.704 122.820 -0.005 0.000 1.877 33 A HA -0.151 4.169 4.320 0.000 0.000 0.216 33 A C 2.441 180.049 177.584 0.041 0.000 1.186 33 A CA 1.606 53.652 52.037 0.014 0.000 0.620 33 A CB -1.557 17.449 19.000 0.009 0.000 0.822 33 A HN 0.146 nan 8.150 nan 0.000 0.443 34 I N -0.730 119.886 120.570 0.077 0.000 2.286 34 I HA -0.263 3.907 4.170 0.000 0.000 0.248 34 I C 2.715 178.912 176.117 0.134 0.000 1.115 34 I CA 0.967 62.343 61.300 0.126 0.000 1.392 34 I CB -0.309 37.842 38.000 0.250 0.000 1.065 34 I HN 0.266 nan 8.210 nan 0.000 0.418 35 R N 0.800 121.399 120.500 0.166 0.000 2.080 35 R HA -0.147 4.193 4.340 0.000 0.000 0.236 35 R C 2.360 178.699 176.300 0.065 0.000 1.137 35 R CA 1.399 57.581 56.100 0.137 0.000 0.943 35 R CB -0.744 29.622 30.300 0.109 0.000 0.846 35 R HN 0.415 nan 8.270 nan 0.000 0.431 36 R N 0.647 121.173 120.500 0.044 0.000 2.096 36 R HA -0.125 4.215 4.340 0.000 0.000 0.240 36 R C 2.547 178.857 176.300 0.016 0.000 1.139 36 R CA 1.400 57.515 56.100 0.024 0.000 0.952 36 R CB -0.570 29.739 30.300 0.016 0.000 0.854 36 R HN 0.196 nan 8.270 nan 0.000 0.436 37 L N 0.077 121.309 121.223 0.016 0.000 1.989 37 L HA -0.212 4.128 4.340 0.000 0.000 0.211 37 L C 2.764 179.632 176.870 -0.004 0.000 1.071 37 L CA 1.460 56.300 54.840 -0.000 0.000 0.749 37 L CB -0.679 41.376 42.059 -0.007 0.000 0.890 37 L HN 0.260 nan 8.230 nan 0.000 0.431 38 A N -0.240 122.583 122.820 0.004 0.000 1.917 38 A HA -0.238 4.082 4.320 0.000 0.000 0.219 38 A C 2.374 179.956 177.584 -0.003 0.000 1.182 38 A CA 1.642 53.676 52.037 -0.005 0.000 0.633 38 A CB -0.522 18.477 19.000 -0.001 0.000 0.819 38 A HN 0.291 nan 8.150 nan 0.000 0.448 39 R N -0.729 119.776 120.500 0.007 0.000 2.091 39 R HA -0.142 4.198 4.340 0.000 0.000 0.238 39 R C 2.316 178.616 176.300 -0.001 0.000 1.136 39 R CA 1.656 57.759 56.100 0.006 0.000 0.959 39 R CB -0.635 29.672 30.300 0.011 0.000 0.856 39 R HN 0.707 nan 8.270 nan 0.000 0.437 40 R N 0.423 120.921 120.500 -0.002 0.000 2.237 40 R HA -0.060 4.280 4.340 0.000 0.000 0.219 40 R C 1.709 178.002 176.300 -0.011 0.000 1.080 40 R CA 1.348 57.445 56.100 -0.006 0.000 0.995 40 R CB -0.238 30.058 30.300 -0.007 0.000 0.875 40 R HN 0.244 nan 8.270 nan 0.000 0.462 41 G N -1.174 107.618 108.800 -0.014 0.000 2.985 41 G HA2 0.173 4.133 3.960 0.000 0.000 0.209 41 G HA3 0.173 4.133 3.960 0.000 0.000 0.209 41 G C 0.804 175.694 174.900 -0.016 0.000 1.165 41 G CA 0.233 45.322 45.100 -0.019 0.000 0.776 41 G HN 0.493 nan 8.290 nan 0.000 0.541 42 G N -0.964 107.830 108.800 -0.011 0.000 2.159 42 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 42 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 42 G C 0.322 175.216 174.900 -0.009 0.000 0.977 42 G CA 0.154 45.249 45.100 -0.009 0.000 0.652 42 G HN 0.663 nan 8.290 nan 0.000 0.531 43 V N 1.176 121.084 119.914 -0.011 0.000 2.470 43 V HA 0.277 4.397 4.120 0.000 0.000 0.276 43 V C 1.633 177.723 176.094 -0.005 0.000 1.040 43 V CA 1.184 63.477 62.300 -0.012 0.000 1.008 43 V CB 1.492 33.303 31.823 -0.019 0.000 0.990 43 V HN 0.444 nan 8.190 nan 0.000 0.477 44 K N 4.518 124.915 120.400 -0.005 0.000 2.211 44 K HA 0.162 4.482 4.320 0.000 0.000 0.201 44 K C 0.952 177.554 176.600 0.003 0.000 1.052 44 K CA 0.465 56.752 56.287 -0.000 0.000 0.973 44 K CB 0.363 32.862 32.500 -0.001 0.000 0.766 44 K HN 0.574 nan 8.250 nan 0.000 0.466 45 R N 0.492 120.990 120.500 -0.002 0.000 2.574 45 R HA 0.365 4.705 4.340 0.000 0.000 0.288 45 R C -1.718 174.575 176.300 -0.012 0.000 1.004 45 R CA -0.632 55.468 56.100 0.001 0.000 0.895 45 R CB 1.301 31.601 30.300 -0.001 0.000 1.191 45 R HN -0.029 nan 8.270 nan 0.000 0.444 46 I N 2.173 122.741 120.570 -0.004 0.000 2.406 46 I HA 0.235 4.405 4.170 0.000 0.000 0.290 46 I C 0.198 176.281 176.117 -0.057 0.000 0.999 46 I CA -0.124 61.145 61.300 -0.051 0.000 1.124 46 I CB 1.933 39.904 38.000 -0.048 0.000 1.289 46 I HN 0.511 nan 8.210 nan 0.000 0.441 47 S N 3.900 119.538 115.700 -0.104 0.000 2.576 47 S HA 0.294 4.765 4.470 0.000 0.000 0.276 47 S C 1.532 176.065 174.600 -0.112 0.000 1.339 47 S CA 0.071 58.226 58.200 -0.075 0.000 1.039 47 S CB 1.119 64.275 63.200 -0.074 0.000 0.902 47 S HN 0.885 nan 8.310 nan 0.000 0.516 48 G N 2.776 111.581 108.800 0.009 0.000 2.479 48 G HA2 -0.090 3.870 3.960 0.000 0.000 0.220 48 G HA3 -0.090 3.870 3.960 0.000 0.000 0.220 48 G C 1.106 176.036 174.900 0.050 0.000 1.115 48 G CA 0.689 45.860 45.100 0.119 0.000 0.757 48 G HN 0.737 nan 8.290 nan 0.000 0.560 49 L N -0.311 120.886 121.223 -0.043 0.000 2.478 49 L HA 0.171 4.511 4.340 0.000 0.000 0.223 49 L C 2.356 179.149 176.870 -0.128 0.000 1.140 49 L CA -0.249 54.563 54.840 -0.046 0.000 0.842 49 L CB -0.103 41.935 42.059 -0.036 0.000 0.953 49 L HN 0.072 nan 8.230 nan 0.000 0.452 50 I N -0.912 119.474 120.570 -0.306 0.000 2.493 50 I HA -0.254 3.916 4.170 0.000 0.000 0.254 50 I C 2.077 177.970 176.117 -0.374 0.000 1.160 50 I CA 1.489 62.563 61.300 -0.376 0.000 1.445 50 I CB -0.272 37.434 38.000 -0.491 0.000 1.086 50 I HN 0.129 nan 8.210 nan 0.000 0.433 51 Y N 0.037 120.335 120.300 -0.004 0.000 2.163 51 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 51 Y C 2.526 178.425 175.900 -0.002 0.000 1.136 51 Y CA 0.964 59.062 58.100 -0.004 0.000 1.147 51 Y CB -0.734 37.724 38.460 -0.003 0.000 0.987 51 Y HN 0.076 nan 8.280 nan 0.000 0.509 52 E N 0.239 120.508 120.200 0.116 0.000 2.106 52 E HA -0.173 4.177 4.350 0.000 0.000 0.192 52 E C 2.111 178.729 176.600 0.031 0.000 0.984 52 E CA 1.020 57.462 56.400 0.069 0.000 0.806 52 E CB -0.140 29.592 29.700 0.053 0.000 0.750 52 E HN 0.433 nan 8.360 nan 0.000 0.458 53 E N 0.181 120.380 120.200 -0.001 0.000 2.051 53 E HA -0.113 4.237 4.350 0.000 0.000 0.192 53 E C 1.950 178.544 176.600 -0.010 0.000 0.991 53 E CA 1.730 58.120 56.400 -0.016 0.000 0.799 53 E CB -0.303 29.370 29.700 -0.045 0.000 0.748 53 E HN 0.095 nan 8.360 nan 0.000 0.449 54 T N 0.455 114.999 114.554 -0.017 0.000 2.708 54 T HA -0.114 4.236 4.350 0.000 0.000 0.266 54 T C 1.800 176.511 174.700 0.020 0.000 1.037 54 T CA 1.440 63.536 62.100 -0.006 0.000 1.146 54 T CB -0.203 68.663 68.868 -0.003 0.000 0.865 54 T HN 0.187 nan 8.240 nan 0.000 0.435 55 R N 0.484 121.008 120.500 0.040 0.000 2.091 55 R HA -0.063 4.277 4.340 0.000 0.000 0.238 55 R C 2.851 179.175 176.300 0.039 0.000 1.136 55 R CA 1.380 57.506 56.100 0.044 0.000 0.959 55 R CB -0.790 29.540 30.300 0.051 0.000 0.856 55 R HN 0.442 nan 8.270 nan 0.000 0.437 56 G N 0.524 109.343 108.800 0.032 0.000 2.418 56 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 56 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 56 G C 1.484 176.408 174.900 0.039 0.000 1.158 56 G CA 0.643 45.762 45.100 0.031 0.000 0.771 56 G HN 0.132 nan 8.290 nan 0.000 0.545 57 V N 1.069 121.003 119.914 0.034 0.000 2.307 57 V HA -0.073 4.047 4.120 0.000 0.000 0.245 57 V C 2.639 178.780 176.094 0.078 0.000 1.045 57 V CA 1.362 63.689 62.300 0.045 0.000 1.024 57 V CB -0.362 31.470 31.823 0.015 0.000 0.651 57 V HN 0.359 nan 8.190 nan 0.000 0.449 58 L N 0.467 121.724 121.223 0.056 0.000 2.079 58 L HA -0.228 4.112 4.340 0.000 0.000 0.210 58 L C 2.392 179.342 176.870 0.133 0.000 1.081 58 L CA 2.406 57.295 54.840 0.081 0.000 0.752 58 L CB -0.699 41.385 42.059 0.042 0.000 0.896 58 L HN 0.399 nan 8.230 nan 0.000 0.433 59 K N -0.780 119.674 120.400 0.090 0.000 2.062 59 K HA -0.116 4.205 4.320 0.000 0.000 0.205 59 K C 1.995 178.642 176.600 0.079 0.000 1.051 59 K CA 1.351 57.683 56.287 0.076 0.000 0.941 59 K CB 0.080 32.610 32.500 0.049 0.000 0.719 59 K HN 0.229 nan 8.250 nan 0.000 0.440 60 V N 1.201 121.166 119.914 0.084 0.000 2.407 60 V HA -0.224 3.896 4.120 0.000 0.000 0.248 60 V C 2.002 178.148 176.094 0.087 0.000 1.055 60 V CA 1.801 64.142 62.300 0.070 0.000 1.049 60 V CB -0.567 31.296 31.823 0.067 0.000 0.662 60 V HN 0.333 nan 8.190 nan 0.000 0.455 61 F N 0.313 120.263 119.950 -0.000 0.000 2.075 61 F HA -0.186 4.342 4.527 0.000 0.000 0.297 61 F C 2.089 177.888 175.800 -0.001 0.000 1.113 61 F CA 1.786 59.785 58.000 -0.001 0.000 1.218 61 F CB -0.284 38.715 39.000 -0.003 0.000 0.984 61 F HN 0.011 nan 8.300 nan 0.000 0.472 62 L N 0.149 121.444 121.223 0.119 0.000 2.042 62 L HA -0.236 4.104 4.340 0.000 0.000 0.210 62 L C 2.422 179.248 176.870 -0.072 0.000 1.076 62 L CA 1.794 56.640 54.840 0.010 0.000 0.749 62 L CB -0.774 41.337 42.059 0.086 0.000 0.893 62 L HN 0.223 nan 8.230 nan 0.000 0.432 63 E N -0.065 120.113 120.200 -0.038 0.000 2.038 63 E HA -0.224 4.126 4.350 0.000 0.000 0.195 63 E C 1.936 178.486 176.600 -0.083 0.000 1.000 63 E CA 1.405 57.778 56.400 -0.044 0.000 0.803 63 E CB -0.221 29.467 29.700 -0.020 0.000 0.750 63 E HN 0.514 nan 8.360 nan 0.000 0.448 64 N N 0.597 119.224 118.700 -0.122 0.000 2.120 64 N HA -0.124 4.617 4.740 0.000 0.000 0.188 64 N C 2.043 177.444 175.510 -0.182 0.000 1.024 64 N CA 0.964 53.929 53.050 -0.143 0.000 0.852 64 N CB -0.421 37.974 38.487 -0.154 0.000 1.003 64 N HN 0.020 nan 8.380 nan 0.000 0.424 65 V N 2.014 121.750 119.914 -0.298 0.000 2.270 65 V HA -0.130 3.991 4.120 0.000 0.000 0.245 65 V C 2.366 178.387 176.094 -0.123 0.000 1.043 65 V CA 1.113 63.256 62.300 -0.262 0.000 1.014 65 V CB -0.415 31.157 31.823 -0.418 0.000 0.645 65 V HN 0.195 nan 8.190 nan 0.000 0.447 66 I N -0.127 120.380 120.570 -0.104 0.000 2.208 66 I HA -0.289 3.881 4.170 0.000 0.000 0.245 66 I C 2.769 178.868 176.117 -0.030 0.000 1.097 66 I CA 1.892 63.164 61.300 -0.047 0.000 1.363 66 I CB -0.505 37.475 38.000 -0.034 0.000 1.051 66 I HN 0.269 nan 8.210 nan 0.000 0.413 67 R N 1.048 121.521 120.500 -0.045 0.000 2.096 67 R HA -0.230 4.110 4.340 0.000 0.000 0.240 67 R C 1.851 178.125 176.300 -0.043 0.000 1.139 67 R CA 2.243 58.319 56.100 -0.041 0.000 0.952 67 R CB -0.223 30.047 30.300 -0.050 0.000 0.854 67 R HN 0.307 nan 8.270 nan 0.000 0.436 68 D N 0.028 120.402 120.400 -0.044 0.000 2.117 68 D HA -0.081 4.559 4.640 0.000 0.000 0.198 68 D C 1.761 178.096 176.300 0.059 0.000 0.982 68 D CA 1.452 55.427 54.000 -0.041 0.000 0.828 68 D CB -0.257 40.543 40.800 -0.000 0.000 0.967 68 D HN 0.400 nan 8.370 nan 0.000 0.464 69 A N 0.603 123.490 122.820 0.111 0.000 1.877 69 A HA -0.145 4.175 4.320 0.000 0.000 0.216 69 A C 2.473 180.148 177.584 0.152 0.000 1.186 69 A CA 1.309 53.457 52.037 0.186 0.000 0.620 69 A CB -0.814 18.234 19.000 0.079 0.000 0.822 69 A HN 0.151 nan 8.150 nan 0.000 0.443 70 V N -0.070 119.884 119.914 0.067 0.000 2.720 70 V HA -0.186 3.934 4.120 0.000 0.000 0.256 70 V C 2.559 178.679 176.094 0.045 0.000 1.082 70 V CA 2.248 64.579 62.300 0.052 0.000 1.101 70 V CB -1.111 30.724 31.823 0.021 0.000 0.693 70 V HN 0.613 nan 8.190 nan 0.000 0.479 71 T N -1.147 113.406 114.554 -0.002 0.000 2.904 71 T HA -0.108 4.242 4.350 0.000 0.000 0.267 71 T C 1.706 176.385 174.700 -0.034 0.000 1.059 71 T CA 1.224 63.285 62.100 -0.065 0.000 1.137 71 T CB -0.251 68.506 68.868 -0.184 0.000 0.879 71 T HN 0.473 nan 8.240 nan 0.000 0.467 72 Y N 1.603 121.940 120.300 0.061 0.000 2.337 72 Y HA -0.028 4.522 4.550 -0.000 0.000 0.293 72 Y C 2.867 178.836 175.900 0.115 0.000 1.123 72 Y CA 0.589 58.743 58.100 0.091 0.000 1.201 72 Y CB -0.876 37.654 38.460 0.117 0.000 1.011 72 Y HN 0.156 nan 8.280 nan 0.000 0.545 73 T N -0.445 114.249 114.554 0.234 0.000 2.674 73 T HA -0.235 4.115 4.350 0.000 0.000 0.265 73 T C 1.800 176.572 174.700 0.119 0.000 1.039 73 T CA 1.668 63.859 62.100 0.151 0.000 1.150 73 T CB -0.297 68.630 68.868 0.099 0.000 0.864 73 T HN 0.399 nan 8.240 nan 0.000 0.427 74 E N 0.059 120.316 120.200 0.095 0.000 2.160 74 E HA -0.247 4.103 4.350 0.000 0.000 0.195 74 E C 2.123 178.766 176.600 0.072 0.000 0.991 74 E CA 0.911 57.349 56.400 0.062 0.000 0.810 74 E CB -0.107 29.617 29.700 0.040 0.000 0.742 74 E HN 0.592 nan 8.360 nan 0.000 0.466 75 H N -0.335 118.757 119.070 0.036 0.000 2.363 75 H HA 0.048 4.603 4.556 -0.000 0.000 0.301 75 H C 1.468 176.826 175.328 0.049 0.000 1.074 75 H CA 1.389 57.457 56.048 0.034 0.000 1.354 75 H CB 0.118 29.902 29.762 0.038 0.000 1.397 75 H HN 0.247 nan 8.280 nan 0.000 0.516 76 A N 0.972 123.878 122.820 0.144 0.000 2.252 76 A HA 0.022 4.342 4.320 0.000 0.000 0.207 76 A C 0.957 178.552 177.584 0.019 0.000 1.194 76 A CA 0.437 52.527 52.037 0.089 0.000 0.809 76 A CB -0.428 18.657 19.000 0.142 0.000 0.814 76 A HN 0.541 nan 8.150 nan 0.000 0.482 77 K N -0.984 119.410 120.400 -0.010 0.000 3.035 77 K HA -0.206 4.114 4.320 0.000 0.000 0.262 77 K C 0.001 176.607 176.600 0.009 0.000 1.024 77 K CA 1.031 57.309 56.287 -0.015 0.000 0.748 77 K CB -1.254 31.224 32.500 -0.037 0.000 1.247 77 K HN 0.678 nan 8.250 nan 0.000 0.482 78 R N 0.099 120.616 120.500 0.029 0.000 2.797 78 R HA 0.367 4.707 4.340 0.000 0.000 0.251 78 R C 0.909 177.226 176.300 0.028 0.000 1.107 78 R CA -0.932 55.186 56.100 0.031 0.000 1.084 78 R CB 0.669 30.995 30.300 0.044 0.000 1.205 78 R HN -0.081 nan 8.270 nan 0.000 0.515 79 K N 0.195 120.609 120.400 0.024 0.000 2.402 79 K HA 0.157 4.477 4.320 0.000 0.000 0.203 79 K C -0.382 176.231 176.600 0.022 0.000 1.077 79 K CA 0.394 56.693 56.287 0.021 0.000 1.051 79 K CB 1.457 33.966 32.500 0.015 0.000 0.907 79 K HN 0.502 nan 8.250 nan 0.000 0.554 80 T N 1.776 116.346 114.554 0.026 0.000 2.772 80 T HA 0.267 4.617 4.350 0.000 0.000 0.288 80 T C -0.083 174.636 174.700 0.032 0.000 0.994 80 T CA -0.418 61.697 62.100 0.025 0.000 0.951 80 T CB 2.282 71.164 68.868 0.022 0.000 0.933 80 T HN -0.271 nan 8.240 nan 0.000 0.447 81 V N 5.249 125.180 119.914 0.028 0.000 2.529 81 V HA 0.250 4.370 4.120 0.000 0.000 0.292 81 V C 1.170 177.275 176.094 0.017 0.000 1.028 81 V CA -0.186 62.132 62.300 0.030 0.000 1.074 81 V CB 0.256 32.092 31.823 0.021 0.000 0.958 81 V HN 1.072 nan 8.190 nan 0.000 0.481 82 T N 2.327 116.891 114.554 0.017 0.000 2.943 82 T HA 0.624 4.974 4.350 0.000 0.000 0.284 82 T C 1.213 175.890 174.700 -0.039 0.000 1.015 82 T CA -0.135 61.963 62.100 -0.003 0.000 1.042 82 T CB 1.877 70.746 68.868 0.003 0.000 1.055 82 T HN 0.661 nan 8.240 nan 0.000 0.500 83 A N 1.509 124.305 122.820 -0.040 0.000 1.940 83 A HA -0.049 4.271 4.320 0.000 0.000 0.219 83 A C 2.295 179.790 177.584 -0.149 0.000 1.176 83 A CA 1.299 53.293 52.037 -0.071 0.000 0.631 83 A CB -0.897 18.124 19.000 0.035 0.000 0.814 83 A HN 0.759 nan 8.150 nan 0.000 0.446 84 M N 0.177 119.663 119.600 -0.190 0.000 2.117 84 M HA -0.134 4.346 4.480 0.000 0.000 0.262 84 M C 1.458 177.412 176.300 -0.577 0.000 1.065 84 M CA 1.408 56.426 55.300 -0.469 0.000 1.114 84 M CB -1.515 30.849 32.600 -0.394 0.000 1.361 84 M HN 0.383 nan 8.290 nan 0.000 0.408 85 D N -0.179 120.095 120.400 -0.210 0.000 2.182 85 D HA -0.111 4.529 4.640 0.000 0.000 0.201 85 D C 2.199 178.474 176.300 -0.043 0.000 0.986 85 D CA 1.101 55.075 54.000 -0.042 0.000 0.847 85 D CB -0.061 40.794 40.800 0.092 0.000 0.942 85 D HN 0.201 nan 8.370 nan 0.000 0.467 86 V N 0.598 120.452 119.914 -0.099 0.000 2.379 86 V HA -0.152 3.969 4.120 0.000 0.000 0.245 86 V C 2.655 178.687 176.094 -0.104 0.000 1.044 86 V CA 0.738 62.989 62.300 -0.082 0.000 1.036 86 V CB -0.227 31.522 31.823 -0.124 0.000 0.664 86 V HN 0.037 nan 8.190 nan 0.000 0.453 87 V N -0.741 119.054 119.914 -0.198 0.000 2.407 87 V HA -0.254 3.866 4.120 0.000 0.000 0.248 87 V C 2.266 178.301 176.094 -0.098 0.000 1.055 87 V CA 1.976 64.173 62.300 -0.171 0.000 1.049 87 V CB -0.771 30.903 31.823 -0.249 0.000 0.662 87 V HN 0.534 nan 8.190 nan 0.000 0.455 88 Y N 0.475 120.692 120.300 -0.138 0.000 2.263 88 Y HA 0.054 4.604 4.550 0.001 0.000 0.292 88 Y C 2.479 178.369 175.900 -0.017 0.000 1.130 88 Y CA 0.467 58.437 58.100 -0.217 0.000 1.179 88 Y CB -1.300 36.728 38.460 -0.721 0.000 0.998 88 Y HN 0.180 nan 8.280 nan 0.000 0.532 89 A N 0.354 123.302 122.820 0.213 0.000 1.858 89 A HA -0.141 4.179 4.320 0.000 0.000 0.216 89 A C 2.313 179.959 177.584 0.103 0.000 1.190 89 A CA 1.539 53.717 52.037 0.235 0.000 0.617 89 A CB -1.157 17.930 19.000 0.146 0.000 0.827 89 A HN 0.427 nan 8.150 nan 0.000 0.443 90 L N -0.622 120.631 121.223 0.049 0.000 2.042 90 L HA -0.243 4.098 4.340 0.000 0.000 0.210 90 L C 2.678 179.588 176.870 0.067 0.000 1.076 90 L CA 2.053 56.914 54.840 0.035 0.000 0.749 90 L CB -0.419 41.658 42.059 0.031 0.000 0.893 90 L HN 0.483 nan 8.230 nan 0.000 0.432 91 K N 0.144 120.600 120.400 0.094 0.000 2.103 91 K HA -0.188 4.132 4.320 0.000 0.000 0.207 91 K C 2.277 178.932 176.600 0.092 0.000 1.048 91 K CA 1.315 57.664 56.287 0.103 0.000 0.930 91 K CB 0.038 32.622 32.500 0.139 0.000 0.716 91 K HN 0.221 nan 8.250 nan 0.000 0.444 92 R N -0.095 120.470 120.500 0.109 0.000 2.115 92 R HA -0.040 4.300 4.340 0.000 0.000 0.226 92 R C 1.777 178.107 176.300 0.050 0.000 1.100 92 R CA 0.825 56.977 56.100 0.086 0.000 0.980 92 R CB 0.036 30.404 30.300 0.114 0.000 0.875 92 R HN 0.262 nan 8.270 nan 0.000 0.445 93 Q N -0.180 119.642 119.800 0.038 0.000 2.431 93 Q HA 0.056 4.396 4.340 0.000 0.000 0.210 93 Q C 0.746 176.771 176.000 0.042 0.000 0.958 93 Q CA 0.672 56.485 55.803 0.017 0.000 0.957 93 Q CB 0.691 29.411 28.738 -0.030 0.000 1.007 93 Q HN 0.549 nan 8.270 nan 0.000 0.511 94 G N 2.163 110.991 108.800 0.047 0.000 2.198 94 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 94 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 94 G C 0.226 175.158 174.900 0.054 0.000 1.025 94 G CA 0.074 45.202 45.100 0.047 0.000 0.769 94 G HN 0.207 nan 8.290 nan 0.000 0.507 95 R N 0.690 121.230 120.500 0.067 0.000 3.135 95 R HA 0.219 4.559 4.340 0.000 0.000 0.343 95 R C 0.450 176.785 176.300 0.058 0.000 1.227 95 R CA -0.175 55.972 56.100 0.079 0.000 1.227 95 R CB -0.335 30.055 30.300 0.150 0.000 1.436 95 R HN 0.274 nan 8.270 nan 0.000 0.595 96 T N 2.025 116.601 114.554 0.037 0.000 2.867 96 T HA -0.051 4.300 4.350 0.000 0.000 0.290 96 T C 0.150 174.860 174.700 0.016 0.000 1.025 96 T CA 0.604 62.729 62.100 0.041 0.000 1.146 96 T CB 0.271 69.156 68.868 0.028 0.000 1.024 96 T HN 0.138 nan 8.240 nan 0.000 0.519 97 L N 5.115 126.397 121.223 0.099 0.000 2.356 97 L HA 0.533 4.873 4.340 0.000 0.000 0.277 97 L C -1.444 175.629 176.870 0.339 0.000 0.996 97 L CA -0.790 54.137 54.840 0.146 0.000 0.822 97 L CB 1.040 43.177 42.059 0.131 0.000 1.256 97 L HN 0.455 nan 8.230 nan 0.000 0.413 98 Y N 3.660 124.031 120.300 0.118 0.000 2.361 98 Y HA 0.645 5.195 4.550 0.000 0.000 0.332 98 Y C 1.242 177.197 175.900 0.091 0.000 1.101 98 Y CA -0.905 57.246 58.100 0.084 0.000 1.137 98 Y CB 1.881 40.366 38.460 0.041 0.000 1.207 98 Y HN 0.757 nan 8.280 nan 0.000 0.463 99 G N 1.351 110.217 108.800 0.110 0.000 2.211 99 G HA2 -0.234 3.726 3.960 0.000 0.000 0.201 99 G HA3 -0.234 3.726 3.960 0.000 0.000 0.201 99 G C -0.075 174.507 174.900 -0.530 0.000 0.997 99 G CA -0.373 44.604 45.100 -0.206 0.000 0.652 99 G HN 0.446 nan 8.290 nan 0.000 0.500 100 F N 1.002 120.949 119.950 -0.005 0.000 2.841 100 F HA 0.532 5.059 4.527 -0.000 0.000 0.358 100 F C 1.504 177.262 175.800 -0.070 0.000 1.261 100 F CA 0.296 58.276 58.000 -0.034 0.000 1.233 100 F CB 1.308 40.288 39.000 -0.034 0.000 1.008 100 F HN 0.771 nan 8.300 nan 0.000 0.507 101 G N -0.340 108.469 108.800 0.016 0.000 2.168 101 G HA2 0.232 4.192 3.960 0.000 0.000 0.197 101 G HA3 0.232 4.192 3.960 0.000 0.000 0.197 101 G C 0.338 175.217 174.900 -0.035 0.000 0.997 101 G CA -0.180 44.907 45.100 -0.023 0.000 0.658 101 G HN 1.142 nan 8.290 nan 0.000 0.513 102 G N 0.000 108.793 108.800 -0.012 0.000 0.000 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 102 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 102 G HN 0.000 nan 8.290 nan 0.000 0.000