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 1s5l_1_E DATA FIRST_RESID 8 DATA SEQUENCE PFSDIITSVR YWVIHSITIP ALFIAGWLFV STGLAYDVFG TPRPDSYYAQ DATA SEQUENCE EQRSIPLVTD RFEAKQQVET FLEQLK 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 8 P HA 0.000 nan 4.420 nan 0.000 0.000 8 P C 0.000 177.389 177.300 0.148 0.000 0.000 8 P CA 0.000 63.099 63.100 -0.001 0.000 0.000 8 P CB 0.000 31.684 31.700 -0.027 0.000 0.000 9 F N 0.410 120.346 119.950 -0.024 0.000 2.987 9 F HA -0.273 4.254 4.527 -0.000 0.000 0.309 9 F C 0.794 176.587 175.800 -0.011 0.000 0.724 9 F CA 1.427 59.419 58.000 -0.014 0.000 1.079 9 F CB -2.282 36.710 39.000 -0.014 0.000 1.432 9 F HN 0.218 nan 8.300 nan 0.000 0.351 10 S N -0.795 114.971 115.700 0.109 0.000 4.059 10 S HA -0.149 4.321 4.470 -0.000 0.000 0.332 10 S C 0.874 175.504 174.600 0.050 0.000 1.053 10 S CA 0.512 58.752 58.200 0.067 0.000 0.932 10 S CB -1.092 62.162 63.200 0.090 0.000 0.849 10 S HN 0.479 nan 8.310 nan 0.000 0.511 11 D N 1.531 121.941 120.400 0.017 0.000 2.092 11 D HA 0.101 4.741 4.640 -0.000 0.000 0.203 11 D C 1.911 178.173 176.300 -0.063 0.000 0.978 11 D CA 1.561 55.555 54.000 -0.010 0.000 0.861 11 D CB -0.258 40.526 40.800 -0.027 0.000 1.005 11 D HN 0.652 nan 8.370 nan 0.000 0.450 12 I N 0.977 121.440 120.570 -0.178 0.000 3.428 12 I HA -0.030 4.140 4.170 -0.000 0.000 0.286 12 I C 1.936 177.989 176.117 -0.107 0.000 1.287 12 I CA 0.073 61.259 61.300 -0.191 0.000 1.396 12 I CB -0.010 37.767 38.000 -0.371 0.000 1.062 12 I HN -0.051 nan 8.210 nan 0.000 0.471 13 I N 0.711 121.207 120.570 -0.124 0.000 2.479 13 I HA -0.310 3.860 4.170 -0.000 0.000 0.258 13 I C 2.069 178.274 176.117 0.147 0.000 1.165 13 I CA 1.500 62.813 61.300 0.023 0.000 1.422 13 I CB -0.563 37.448 38.000 0.018 0.000 1.087 13 I HN 0.287 nan 8.210 nan 0.000 0.441 14 T N -0.813 113.819 114.554 0.129 0.000 3.046 14 T HA 0.038 4.388 4.350 -0.000 0.000 0.242 14 T C 1.080 175.910 174.700 0.217 0.000 1.018 14 T CA 0.481 62.695 62.100 0.190 0.000 1.131 14 T CB -0.099 68.849 68.868 0.134 0.000 0.904 14 T HN 0.479 nan 8.240 nan 0.000 0.459 15 S N 1.153 116.948 115.700 0.158 0.000 2.563 15 S HA 0.114 4.584 4.470 -0.000 0.000 0.269 15 S C 1.325 176.071 174.600 0.243 0.000 1.364 15 S CA -0.566 57.731 58.200 0.162 0.000 1.010 15 S CB 0.658 63.926 63.200 0.114 0.000 0.877 15 S HN -0.002 nan 8.310 nan 0.000 0.549 16 V N 1.812 121.858 119.914 0.220 0.000 2.878 16 V HA 0.032 4.152 4.120 -0.000 0.000 0.250 16 V C 2.814 179.043 176.094 0.225 0.000 1.075 16 V CA 1.434 63.897 62.300 0.272 0.000 1.096 16 V CB -0.749 31.180 31.823 0.177 0.000 0.724 16 V HN 0.963 nan 8.190 nan 0.000 0.467 17 R N -0.706 119.893 120.500 0.164 0.000 2.091 17 R HA -0.248 4.092 4.340 -0.000 0.000 0.238 17 R C 2.335 178.746 176.300 0.184 0.000 1.136 17 R CA 2.375 58.559 56.100 0.140 0.000 0.959 17 R CB -0.548 29.816 30.300 0.106 0.000 0.856 17 R HN 0.604 nan 8.270 nan 0.000 0.437 18 Y N -0.098 120.219 120.300 0.028 0.000 2.165 18 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 18 Y C 1.544 177.462 175.900 0.029 0.000 1.155 18 Y CA 1.549 59.639 58.100 -0.017 0.000 1.164 18 Y CB -0.875 37.440 38.460 -0.242 0.000 0.978 18 Y HN 0.132 nan 8.280 nan 0.000 0.513 19 W N -0.731 120.490 121.300 -0.132 0.000 2.381 19 W HA -0.123 4.537 4.660 -0.000 0.000 0.301 19 W C 2.564 179.037 176.519 -0.075 0.000 1.205 19 W CA 1.524 58.736 57.345 -0.222 0.000 1.285 19 W CB -0.702 28.681 29.460 -0.130 0.000 1.133 19 W HN -0.216 nan 8.180 nan 0.000 0.521 20 V N 0.724 120.767 119.914 0.215 0.000 2.287 20 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 20 V C 1.850 177.976 176.094 0.054 0.000 1.053 20 V CA 1.983 64.356 62.300 0.121 0.000 1.027 20 V CB -0.776 31.106 31.823 0.097 0.000 0.646 20 V HN 0.210 nan 8.190 nan 0.000 0.447 21 I N -1.427 119.155 120.570 0.019 0.000 2.928 21 I HA -0.144 4.026 4.170 -0.000 0.000 0.266 21 I C 2.046 177.991 176.117 -0.287 0.000 1.234 21 I CA 1.245 62.475 61.300 -0.116 0.000 1.483 21 I CB -0.011 37.903 38.000 -0.144 0.000 1.097 21 I HN 0.419 nan 8.210 nan 0.000 0.455 22 H N -1.225 117.852 119.070 0.013 0.000 2.557 22 H HA 0.060 4.616 4.556 -0.000 0.000 0.281 22 H C 2.413 177.766 175.328 0.042 0.000 0.990 22 H CA 0.936 56.988 56.048 0.007 0.000 1.278 22 H CB -0.011 29.699 29.762 -0.087 0.000 1.451 22 H HN 0.293 nan 8.280 nan 0.000 0.516 23 S N 0.697 116.494 115.700 0.162 0.000 2.423 23 S HA -0.177 4.293 4.470 -0.000 0.000 0.238 23 S C 1.716 176.366 174.600 0.084 0.000 1.028 23 S CA 1.577 59.861 58.200 0.140 0.000 1.000 23 S CB -0.425 62.847 63.200 0.119 0.000 0.797 23 S HN 0.437 nan 8.310 nan 0.000 0.487 24 I N 0.287 120.890 120.570 0.055 0.000 3.854 24 I HA 0.058 4.228 4.170 -0.000 0.000 0.312 24 I C 2.111 178.246 176.117 0.030 0.000 1.273 24 I CA 0.426 61.744 61.300 0.030 0.000 1.298 24 I CB -0.099 37.907 38.000 0.009 0.000 1.071 24 I HN 0.260 nan 8.210 nan 0.000 0.428 25 T N 2.023 116.596 114.554 0.032 0.000 2.837 25 T HA 0.039 4.389 4.350 -0.000 0.000 0.248 25 T C 2.007 176.773 174.700 0.110 0.000 1.033 25 T CA 1.175 63.298 62.100 0.039 0.000 1.150 25 T CB -0.054 68.790 68.868 -0.040 0.000 0.865 25 T HN 0.349 nan 8.240 nan 0.000 0.425 26 I N 0.929 121.600 120.570 0.168 0.000 2.208 26 I HA -0.022 4.148 4.170 -0.000 0.000 0.245 26 I C -1.078 175.163 176.117 0.207 0.000 1.097 26 I CA 1.158 62.571 61.300 0.189 0.000 1.363 26 I CB -1.972 36.147 38.000 0.199 0.000 1.051 26 I HN 0.143 nan 8.210 nan 0.000 0.413 27 P HA 0.062 nan 4.420 nan 0.000 0.242 27 P C 1.085 178.456 177.300 0.118 0.000 1.197 27 P CA 1.187 64.384 63.100 0.161 0.000 0.765 27 P CB 0.084 31.822 31.700 0.064 0.000 0.936 28 A N -1.207 121.682 122.820 0.116 0.000 2.195 28 A HA 0.108 4.428 4.320 -0.000 0.000 0.210 28 A C 1.715 179.373 177.584 0.124 0.000 1.165 28 A CA 0.690 52.781 52.037 0.091 0.000 0.806 28 A CB -0.872 18.166 19.000 0.063 0.000 0.847 28 A HN 0.158 nan 8.150 nan 0.000 0.482 29 L N -2.851 118.471 121.223 0.165 0.000 2.388 29 L HA 0.237 4.577 4.340 -0.000 0.000 0.209 29 L C 2.157 179.176 176.870 0.249 0.000 1.061 29 L CA 0.358 55.295 54.840 0.162 0.000 0.834 29 L CB -0.559 41.574 42.059 0.123 0.000 1.029 29 L HN 0.445 nan 8.230 nan 0.000 0.473 30 F N 1.080 121.084 119.950 0.089 0.000 2.126 30 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 30 F C 2.280 178.175 175.800 0.159 0.000 1.096 30 F CA 1.192 59.261 58.000 0.116 0.000 1.255 30 F CB 0.303 39.358 39.000 0.092 0.000 0.997 30 F HN -0.060 nan 8.300 nan 0.000 0.479 31 I N 0.562 121.338 120.570 0.342 0.000 2.235 31 I HA -0.155 4.015 4.170 -0.000 0.000 0.241 31 I C 2.907 179.184 176.117 0.265 0.000 1.085 31 I CA 1.257 62.670 61.300 0.189 0.000 1.378 31 I CB -2.009 35.992 38.000 0.002 0.000 1.076 31 I HN 0.148 nan 8.210 nan 0.000 0.415 32 A N 1.358 124.304 122.820 0.210 0.000 1.971 32 A HA -0.214 4.106 4.320 -0.000 0.000 0.222 32 A C 2.443 180.184 177.584 0.261 0.000 1.182 32 A CA 2.324 54.480 52.037 0.198 0.000 0.649 32 A CB -1.396 17.694 19.000 0.150 0.000 0.818 32 A HN 0.472 nan 8.150 nan 0.000 0.458 33 G N -1.851 107.112 108.800 0.271 0.000 2.404 33 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.214 33 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.214 33 G C 1.433 176.557 174.900 0.374 0.000 1.189 33 G CA 0.839 46.089 45.100 0.251 0.000 0.789 33 G HN 0.633 nan 8.290 nan 0.000 0.533 34 W N 1.446 122.878 121.300 0.220 0.000 2.305 34 W HA -0.110 4.550 4.660 -0.000 0.000 0.308 34 W C 2.014 178.642 176.519 0.182 0.000 1.226 34 W CA 1.291 58.760 57.345 0.206 0.000 1.253 34 W CB -0.518 29.060 29.460 0.197 0.000 1.146 34 W HN 0.199 nan 8.180 nan 0.000 0.507 35 L N -0.472 121.070 121.223 0.531 0.000 2.376 35 L HA -0.174 4.166 4.340 -0.000 0.000 0.219 35 L C 2.418 179.447 176.870 0.266 0.000 1.133 35 L CA 0.669 55.730 54.840 0.368 0.000 0.816 35 L CB -1.008 41.204 42.059 0.255 0.000 0.933 35 L HN -0.158 nan 8.230 nan 0.000 0.449 36 F N -0.297 119.737 119.950 0.139 0.000 2.234 36 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 36 F C 2.068 177.905 175.800 0.062 0.000 1.087 36 F CA 1.260 59.307 58.000 0.078 0.000 1.340 36 F CB 0.164 39.201 39.000 0.062 0.000 1.031 36 F HN -0.235 nan 8.300 nan 0.000 0.500 37 V N -1.553 118.505 119.914 0.241 0.000 2.500 37 V HA -0.156 3.964 4.120 -0.000 0.000 0.243 37 V C 2.423 178.569 176.094 0.086 0.000 1.039 37 V CA 1.600 63.977 62.300 0.128 0.000 1.053 37 V CB -0.140 31.701 31.823 0.030 0.000 0.695 37 V HN 0.377 nan 8.190 nan 0.000 0.463 38 S N -0.135 115.615 115.700 0.084 0.000 2.399 38 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 38 S C 2.012 176.665 174.600 0.088 0.000 1.022 38 S CA 2.328 60.594 58.200 0.111 0.000 0.983 38 S CB -0.274 63.064 63.200 0.229 0.000 0.803 38 S HN 0.709 nan 8.310 nan 0.000 0.480 39 T N 0.083 114.677 114.554 0.066 0.000 2.857 39 T HA 0.251 4.601 4.350 -0.000 0.000 0.266 39 T C 1.430 176.123 174.700 -0.011 0.000 1.048 39 T CA 0.986 63.096 62.100 0.016 0.000 1.139 39 T CB -0.515 68.343 68.868 -0.016 0.000 0.874 39 T HN 0.750 nan 8.240 nan 0.000 0.455 40 G N 0.723 109.519 108.800 -0.006 0.000 2.141 40 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.195 40 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.195 40 G C 0.695 175.570 174.900 -0.041 0.000 1.012 40 G CA 0.112 45.252 45.100 0.067 0.000 0.696 40 G HN 0.475 nan 8.290 nan 0.000 0.508 41 L N -0.381 120.660 121.223 -0.303 0.000 2.131 41 L HA 0.129 4.469 4.340 -0.000 0.000 0.206 41 L C 3.205 179.820 176.870 -0.426 0.000 1.087 41 L CA 1.421 55.994 54.840 -0.446 0.000 0.767 41 L CB -0.835 40.761 42.059 -0.773 0.000 0.917 41 L HN 0.430 nan 8.230 nan 0.000 0.441 42 A N 0.533 123.069 122.820 -0.474 0.000 1.863 42 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 42 A C 2.028 179.588 177.584 -0.040 0.000 1.233 42 A CA 2.159 54.134 52.037 -0.103 0.000 0.655 42 A CB -1.310 17.708 19.000 0.030 0.000 0.839 42 A HN 0.348 nan 8.150 nan 0.000 0.454 43 Y N 0.528 120.838 120.300 0.017 0.000 2.062 43 Y HA -0.298 4.252 4.550 -0.000 0.000 0.276 43 Y C 2.427 178.328 175.900 0.001 0.000 1.189 43 Y CA 1.930 60.047 58.100 0.028 0.000 1.130 43 Y CB -0.492 37.967 38.460 -0.001 0.000 0.959 43 Y HN 0.369 nan 8.280 nan 0.000 0.499 44 D N -0.927 119.540 120.400 0.112 0.000 2.224 44 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 44 D C 2.193 178.482 176.300 -0.018 0.000 0.965 44 D CA 0.989 55.009 54.000 0.033 0.000 0.852 44 D CB -0.156 40.642 40.800 -0.003 0.000 0.947 44 D HN 0.233 nan 8.370 nan 0.000 0.494 45 V N -0.122 119.730 119.914 -0.104 0.000 2.535 45 V HA -0.059 4.061 4.120 -0.000 0.000 0.246 45 V C 1.808 177.834 176.094 -0.113 0.000 1.045 45 V CA 1.052 63.237 62.300 -0.191 0.000 1.058 45 V CB -0.233 31.348 31.823 -0.404 0.000 0.689 45 V HN 0.133 nan 8.190 nan 0.000 0.461 46 F N 0.018 119.983 119.950 0.026 0.000 2.622 46 F HA 0.394 4.921 4.527 -0.000 0.000 0.288 46 F C 1.625 177.421 175.800 -0.007 0.000 1.120 46 F CA 0.423 58.428 58.000 0.008 0.000 1.423 46 F CB 0.332 39.330 39.000 -0.005 0.000 1.127 46 F HN 0.287 nan 8.300 nan 0.000 0.588 47 G N 1.914 110.827 108.800 0.188 0.000 2.462 47 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.283 47 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.283 47 G C -0.254 174.692 174.900 0.077 0.000 1.043 47 G CA 0.189 45.355 45.100 0.111 0.000 1.300 47 G HN 0.213 nan 8.290 nan 0.000 0.518 48 T N 2.614 117.225 114.554 0.095 0.000 3.466 48 T HA 0.455 4.804 4.350 -0.000 0.000 0.297 48 T C -1.816 172.956 174.700 0.120 0.000 1.640 48 T CA -0.739 61.379 62.100 0.030 0.000 1.631 48 T CB 1.372 70.209 68.868 -0.051 0.000 0.928 48 T HN 0.396 nan 8.240 nan 0.000 0.688 49 P HA -0.160 nan 4.420 nan 0.000 0.271 49 P C -0.003 177.308 177.300 0.017 0.000 1.145 49 P CA 0.697 63.729 63.100 -0.114 0.000 0.751 49 P CB 0.531 31.957 31.700 -0.456 0.000 0.742 50 R N 5.623 126.148 120.500 0.041 0.000 2.674 50 R HA 0.299 4.639 4.340 -0.000 0.000 0.266 50 R C -1.437 175.046 176.300 0.305 0.000 1.016 50 R CA -1.868 54.308 56.100 0.128 0.000 1.062 50 R CB -0.027 30.098 30.300 -0.291 0.000 1.142 50 R HN 0.316 nan 8.270 nan 0.000 0.517 51 P HA -0.231 nan 4.420 nan 0.000 0.219 51 P C 0.081 177.518 177.300 0.228 0.000 1.144 51 P CA 1.452 64.729 63.100 0.295 0.000 0.806 51 P CB 0.245 32.016 31.700 0.118 0.000 0.771 52 D N -0.472 120.008 120.400 0.132 0.000 2.149 52 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 52 D C 1.247 177.616 176.300 0.115 0.000 0.972 52 D CA 1.143 55.193 54.000 0.083 0.000 0.835 52 D CB -0.293 40.515 40.800 0.014 0.000 0.966 52 D HN 0.115 nan 8.370 nan 0.000 0.476 53 S N -0.682 115.089 115.700 0.120 0.000 2.574 53 S HA 0.175 4.645 4.470 -0.000 0.000 0.242 53 S C 0.707 175.348 174.600 0.069 0.000 0.982 53 S CA -0.505 57.741 58.200 0.077 0.000 0.977 53 S CB 0.068 63.265 63.200 -0.006 0.000 0.814 53 S HN 0.250 nan 8.310 nan 0.000 0.464 54 Y N 0.647 120.992 120.300 0.076 0.000 2.144 54 Y HA 0.091 4.641 4.550 -0.000 0.000 0.279 54 Y C 0.309 176.204 175.900 -0.008 0.000 1.099 54 Y CA 0.824 58.942 58.100 0.030 0.000 1.087 54 Y CB 0.016 38.535 38.460 0.098 0.000 1.007 54 Y HN 0.201 nan 8.280 nan 0.000 0.482 55 Y N -0.204 120.224 120.300 0.214 0.000 2.342 55 Y HA 0.525 5.075 4.550 -0.000 0.000 0.334 55 Y C 0.143 176.099 175.900 0.094 0.000 1.067 55 Y CA -1.759 56.417 58.100 0.127 0.000 1.128 55 Y CB 0.837 39.355 38.460 0.096 0.000 1.200 55 Y HN 0.001 nan 8.280 nan 0.000 0.464 56 A N 3.791 126.749 122.820 0.230 0.000 2.396 56 A HA 0.139 4.459 4.320 -0.000 0.000 0.279 56 A C 0.231 177.898 177.584 0.139 0.000 1.165 56 A CA -0.584 51.541 52.037 0.147 0.000 0.824 56 A CB -0.186 18.878 19.000 0.107 0.000 1.100 56 A HN 0.853 nan 8.150 nan 0.000 0.516 57 Q N 2.072 121.934 119.800 0.104 0.000 3.383 57 Q HA -0.136 4.204 4.340 -0.000 0.000 0.396 57 Q C -0.346 175.690 176.000 0.060 0.000 1.054 57 Q CA 1.488 57.331 55.803 0.068 0.000 1.234 57 Q CB -0.302 28.462 28.738 0.042 0.000 1.085 57 Q HN 0.849 nan 8.270 nan 0.000 0.473 58 E N 2.172 122.398 120.200 0.043 0.000 2.257 58 E HA -0.284 4.066 4.350 -0.000 0.000 0.217 58 E C -0.754 175.889 176.600 0.073 0.000 1.248 58 E CA 0.758 57.180 56.400 0.037 0.000 0.691 58 E CB -0.666 29.048 29.700 0.024 0.000 1.185 58 E HN 0.622 nan 8.360 nan 0.000 0.377 59 Q N 1.182 121.059 119.800 0.129 0.000 2.891 59 Q HA 0.254 4.594 4.340 -0.000 0.000 0.242 59 Q C 0.280 176.442 176.000 0.270 0.000 0.959 59 Q CA -0.623 55.279 55.803 0.166 0.000 0.707 59 Q CB 0.639 29.480 28.738 0.173 0.000 1.283 59 Q HN 0.151 nan 8.270 nan 0.000 0.480 60 R N 1.012 121.626 120.500 0.190 0.000 2.339 60 R HA 0.044 4.384 4.340 -0.000 0.000 0.199 60 R C 0.014 176.464 176.300 0.251 0.000 1.018 60 R CA 0.764 56.996 56.100 0.219 0.000 1.036 60 R CB -0.050 30.311 30.300 0.102 0.000 0.899 60 R HN 0.509 nan 8.270 nan 0.000 0.473 61 S N -1.134 114.685 115.700 0.198 0.000 2.654 61 S HA 0.465 4.935 4.470 -0.000 0.000 0.283 61 S C 0.143 174.775 174.600 0.053 0.000 1.180 61 S CA -0.945 57.330 58.200 0.126 0.000 1.021 61 S CB 1.452 64.714 63.200 0.104 0.000 1.018 61 S HN 0.125 nan 8.310 nan 0.000 0.532 62 I N 2.770 123.347 120.570 0.011 0.000 2.321 62 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 62 I C -1.973 174.104 176.117 -0.066 0.000 0.998 62 I CA -2.394 58.857 61.300 -0.082 0.000 1.227 62 I CB 1.445 39.406 38.000 -0.064 0.000 1.368 62 I HN 0.550 nan 8.210 nan 0.000 0.466 63 P HA 0.059 nan 4.420 nan 0.000 0.263 63 P C -0.765 176.335 177.300 -0.334 0.000 1.195 63 P CA -0.140 62.782 63.100 -0.295 0.000 0.762 63 P CB 1.147 32.467 31.700 -0.633 0.000 0.799 64 L N 4.727 125.817 121.223 -0.221 0.000 2.260 64 L HA 0.627 4.967 4.340 -0.000 0.000 0.265 64 L C -0.848 175.933 176.870 -0.147 0.000 1.015 64 L CA -1.012 53.746 54.840 -0.138 0.000 0.826 64 L CB 2.150 44.198 42.059 -0.019 0.000 1.373 64 L HN 0.152 nan 8.230 nan 0.000 0.450 65 V N 0.658 120.527 119.914 -0.076 0.000 2.638 65 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 65 V C -0.011 176.088 176.094 0.008 0.000 1.052 65 V CA -0.076 62.204 62.300 -0.033 0.000 0.885 65 V CB 1.593 33.375 31.823 -0.068 0.000 0.999 65 V HN 0.967 nan 8.190 nan 0.000 0.424 66 T N 0.475 115.056 114.554 0.046 0.000 3.174 66 T HA 0.164 4.514 4.350 -0.000 0.000 0.252 66 T C 0.131 174.852 174.700 0.034 0.000 0.984 66 T CA -0.048 62.075 62.100 0.039 0.000 1.113 66 T CB 0.277 69.179 68.868 0.057 0.000 1.088 66 T HN 0.596 nan 8.240 nan 0.000 0.442 67 D N 1.806 122.239 120.400 0.054 0.000 2.308 67 D HA 0.231 4.871 4.640 -0.000 0.000 0.251 67 D C 0.930 177.242 176.300 0.019 0.000 1.127 67 D CA -0.193 53.844 54.000 0.062 0.000 0.876 67 D CB 1.574 42.437 40.800 0.104 0.000 1.176 67 D HN 0.058 nan 8.370 nan 0.000 0.446 68 R N 2.071 122.545 120.500 -0.043 0.000 2.120 68 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 68 R C 1.059 177.166 176.300 -0.322 0.000 1.123 68 R CA 1.260 57.220 56.100 -0.234 0.000 0.975 68 R CB 0.023 30.073 30.300 -0.416 0.000 0.866 68 R HN 0.362 nan 8.270 nan 0.000 0.446 69 F N 0.036 119.995 119.950 0.015 0.000 2.698 69 F HA 0.154 4.681 4.527 -0.000 0.000 0.295 69 F C 1.131 176.943 175.800 0.020 0.000 1.124 69 F CA 0.302 58.310 58.000 0.015 0.000 1.426 69 F CB 0.460 39.467 39.000 0.012 0.000 1.120 69 F HN 0.002 nan 8.300 nan 0.000 0.583 70 E N 0.279 120.584 120.200 0.176 0.000 2.451 70 E HA 0.231 4.581 4.350 -0.000 0.000 0.194 70 E C 1.929 178.587 176.600 0.095 0.000 1.027 70 E CA 0.197 56.672 56.400 0.126 0.000 0.914 70 E CB 0.179 29.948 29.700 0.114 0.000 1.054 70 E HN 0.282 nan 8.360 nan 0.000 0.461 71 A N 2.333 125.193 122.820 0.066 0.000 1.896 71 A HA -0.339 3.981 4.320 -0.000 0.000 0.220 71 A C 2.134 179.760 177.584 0.069 0.000 1.206 71 A CA 2.048 54.113 52.037 0.048 0.000 0.647 71 A CB -0.384 18.620 19.000 0.006 0.000 0.828 71 A HN 0.178 nan 8.150 nan 0.000 0.455 72 K N -0.993 119.444 120.400 0.062 0.000 2.009 72 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 72 K C 2.369 179.015 176.600 0.077 0.000 1.049 72 K CA 1.902 58.227 56.287 0.063 0.000 0.929 72 K CB -0.253 32.279 32.500 0.053 0.000 0.714 72 K HN 0.621 nan 8.250 nan 0.000 0.440 73 Q N -0.081 119.764 119.800 0.075 0.000 2.226 73 Q HA -0.161 4.178 4.340 -0.000 0.000 0.204 73 Q C 2.144 178.194 176.000 0.084 0.000 0.975 73 Q CA 1.174 57.015 55.803 0.064 0.000 0.866 73 Q CB 0.238 29.005 28.738 0.049 0.000 0.915 73 Q HN 0.396 nan 8.270 nan 0.000 0.440 74 Q N -0.527 119.354 119.800 0.136 0.000 1.967 74 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 74 Q C 2.244 178.511 176.000 0.444 0.000 0.985 74 Q CA 1.582 57.536 55.803 0.251 0.000 0.839 74 Q CB -0.383 28.543 28.738 0.313 0.000 0.906 74 Q HN 0.275 nan 8.270 nan 0.000 0.423 75 V N 1.689 121.814 119.914 0.351 0.000 2.277 75 V HA -0.326 3.794 4.120 -0.000 0.000 0.253 75 V C 2.316 178.595 176.094 0.309 0.000 1.067 75 V CA 2.335 64.829 62.300 0.324 0.000 1.047 75 V CB -0.618 31.268 31.823 0.105 0.000 0.649 75 V HN 0.461 nan 8.190 nan 0.000 0.447 76 E N -0.369 119.930 120.200 0.166 0.000 2.051 76 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 76 E C 2.174 178.808 176.600 0.056 0.000 0.991 76 E CA 1.796 58.253 56.400 0.095 0.000 0.799 76 E CB -0.178 29.553 29.700 0.051 0.000 0.748 76 E HN 0.686 nan 8.360 nan 0.000 0.449 77 T N 0.308 114.854 114.554 -0.014 0.000 2.802 77 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 77 T C 1.243 175.766 174.700 -0.296 0.000 1.062 77 T CA 1.357 63.336 62.100 -0.200 0.000 1.133 77 T CB -0.326 68.312 68.868 -0.383 0.000 0.852 77 T HN 0.195 nan 8.240 nan 0.000 0.485 78 F N 0.323 120.269 119.950 -0.008 0.000 2.335 78 F HA 0.294 4.821 4.527 -0.000 0.000 0.296 78 F C 1.979 177.771 175.800 -0.014 0.000 1.091 78 F CA 0.283 58.275 58.000 -0.013 0.000 1.399 78 F CB -0.422 38.563 39.000 -0.024 0.000 1.067 78 F HN 0.073 nan 8.300 nan 0.000 0.520 79 L N -0.374 120.939 121.223 0.149 0.000 2.179 79 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 79 L C 2.274 179.168 176.870 0.040 0.000 1.096 79 L CA 0.769 55.657 54.840 0.080 0.000 0.779 79 L CB -0.489 41.608 42.059 0.064 0.000 0.922 79 L HN 0.035 nan 8.230 nan 0.000 0.443 80 E N 0.125 120.335 120.200 0.017 0.000 2.106 80 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 80 E C 1.995 178.592 176.600 -0.004 0.000 0.984 80 E CA 0.926 57.325 56.400 -0.001 0.000 0.806 80 E CB -0.108 29.580 29.700 -0.020 0.000 0.750 80 E HN 0.541 nan 8.360 nan 0.000 0.458 81 Q N 0.629 120.423 119.800 -0.010 0.000 1.993 81 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 81 Q C 2.464 178.477 176.000 0.022 0.000 0.984 81 Q CA 1.170 56.970 55.803 -0.006 0.000 0.837 81 Q CB -0.130 28.597 28.738 -0.018 0.000 0.902 81 Q HN 0.212 nan 8.270 nan 0.000 0.423 82 L N 0.788 122.036 121.223 0.042 0.000 2.129 82 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 82 L C 1.731 178.620 176.870 0.033 0.000 1.087 82 L CA 1.051 55.920 54.840 0.049 0.000 0.757 82 L CB -0.478 41.614 42.059 0.055 0.000 0.896 82 L HN 0.136 nan 8.230 nan 0.000 0.434 83 K N 0.000 120.413 120.400 0.022 0.000 2.780 83 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 83 K CA 0.000 56.296 56.287 0.015 0.000 0.838 83 K CB 0.000 32.506 32.500 0.010 0.000 1.064 83 K HN 0.000 nan 8.250 nan 0.000 0.543