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 1y8r_1_C DATA FIRST_RESID 14 DATA SEQUENCE GDKKEGEYIK LKVIGQDSSE IHFKVKMTTH LKKLKESYCQ RQGVPMNSLR DATA SEQUENCE FLFEGQRIAD NHTPKELGME EEDVIEVYQE QTGG 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G C 0.000 174.829 174.900 -0.118 0.000 0.946 14 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 15 D N 1.012 121.339 120.400 -0.122 0.000 2.926 15 D HA 0.113 4.752 4.640 -0.000 0.000 0.234 15 D C 0.547 176.815 176.300 -0.053 0.000 1.434 15 D CA -0.476 53.427 54.000 -0.162 0.000 0.951 15 D CB -0.203 40.382 40.800 -0.359 0.000 1.500 15 D HN 0.494 nan 8.370 nan 0.000 0.558 16 K N 0.387 120.812 120.400 0.043 0.000 2.188 16 K HA 0.331 4.651 4.320 -0.000 0.000 0.246 16 K C 0.481 177.183 176.600 0.169 0.000 1.026 16 K CA -0.409 55.952 56.287 0.123 0.000 0.871 16 K CB 1.256 33.794 32.500 0.063 0.000 1.042 16 K HN 0.065 nan 8.250 nan 0.000 0.509 17 K N -0.380 120.110 120.400 0.150 0.000 2.469 17 K HA 0.122 4.441 4.320 -0.000 0.000 0.228 17 K C 0.915 177.543 176.600 0.047 0.000 1.266 17 K CA 0.530 56.885 56.287 0.113 0.000 0.775 17 K CB 0.243 32.796 32.500 0.087 0.000 1.582 17 K HN 0.658 nan 8.250 nan 0.000 0.415 18 E N -0.312 119.902 120.200 0.023 0.000 3.018 18 E HA 0.285 4.635 4.350 -0.000 0.000 0.293 18 E C 1.197 177.786 176.600 -0.020 0.000 0.886 18 E CA 0.368 56.766 56.400 -0.004 0.000 1.132 18 E CB -1.112 28.579 29.700 -0.016 0.000 2.610 18 E HN 0.298 nan 8.360 nan 0.000 0.572 19 G N 0.612 109.390 108.800 -0.037 0.000 2.529 19 G HA2 0.173 4.133 3.960 -0.000 0.000 0.234 19 G HA3 0.173 4.133 3.960 -0.000 0.000 0.234 19 G C -0.145 174.706 174.900 -0.083 0.000 1.527 19 G CA 0.024 45.075 45.100 -0.082 0.000 1.062 19 G HN 0.070 nan 8.290 nan 0.000 0.558 20 E N -2.060 118.041 120.200 -0.166 0.000 2.388 20 E HA 0.359 4.709 4.350 -0.000 0.000 0.289 20 E C -1.372 175.131 176.600 -0.161 0.000 0.944 20 E CA -0.457 55.877 56.400 -0.111 0.000 0.792 20 E CB 1.922 31.568 29.700 -0.090 0.000 1.239 20 E HN 0.671 nan 8.360 nan 0.000 0.412 21 Y N 0.749 121.057 120.300 0.014 0.000 2.580 21 Y HA 0.126 4.676 4.550 -0.000 0.000 0.299 21 Y C 0.314 176.220 175.900 0.010 0.000 0.980 21 Y CA -0.261 57.845 58.100 0.009 0.000 0.956 21 Y CB 0.905 39.368 38.460 0.004 0.000 1.397 21 Y HN 0.535 nan 8.280 nan 0.000 0.560 22 I N -0.818 119.860 120.570 0.181 0.000 2.894 22 I HA 0.466 4.636 4.170 -0.000 0.000 0.302 22 I C -1.206 174.962 176.117 0.085 0.000 1.188 22 I CA -1.055 60.303 61.300 0.097 0.000 1.014 22 I CB 2.423 40.453 38.000 0.049 0.000 1.242 22 I HN -0.152 nan 8.210 nan 0.000 0.430 23 K N 5.900 126.346 120.400 0.077 0.000 2.334 23 K HA 0.595 4.915 4.320 -0.000 0.000 0.265 23 K C -1.539 175.104 176.600 0.071 0.000 1.039 23 K CA -0.545 55.799 56.287 0.095 0.000 0.920 23 K CB 1.083 33.648 32.500 0.108 0.000 1.160 23 K HN 0.739 nan 8.250 nan 0.000 0.451 24 L N 3.887 125.156 121.223 0.077 0.000 2.416 24 L HA 0.436 4.775 4.340 -0.000 0.000 0.262 24 L C -0.037 176.848 176.870 0.024 0.000 1.093 24 L CA -0.702 54.154 54.840 0.027 0.000 0.801 24 L CB 1.133 43.192 42.059 -0.001 0.000 1.191 24 L HN 0.567 nan 8.230 nan 0.000 0.459 25 K N 0.767 121.131 120.400 -0.060 0.000 2.604 25 K HA 0.488 4.808 4.320 -0.000 0.000 0.247 25 K C -1.389 175.188 176.600 -0.039 0.000 0.956 25 K CA -0.726 55.446 56.287 -0.193 0.000 0.896 25 K CB 1.437 33.636 32.500 -0.502 0.000 1.131 25 K HN 0.274 nan 8.250 nan 0.000 0.440 26 V N 3.807 123.788 119.914 0.112 0.000 2.389 26 V HA 0.315 4.434 4.120 -0.000 0.000 0.264 26 V C 0.209 176.372 176.094 0.115 0.000 1.049 26 V CA -0.527 61.856 62.300 0.139 0.000 0.932 26 V CB -0.334 31.652 31.823 0.272 0.000 1.011 26 V HN 0.683 nan 8.190 nan 0.000 0.475 27 I N 4.115 124.695 120.570 0.017 0.000 2.412 27 I HA 0.661 4.831 4.170 -0.000 0.000 0.296 27 I C 1.055 177.121 176.117 -0.084 0.000 0.987 27 I CA -0.156 61.144 61.300 -0.001 0.000 1.180 27 I CB 1.714 39.703 38.000 -0.018 0.000 1.340 27 I HN 0.707 nan 8.210 nan 0.000 0.455 28 G N 3.179 111.953 108.800 -0.044 0.000 2.568 28 G HA2 0.238 4.198 3.960 -0.000 0.000 0.293 28 G HA3 0.238 4.198 3.960 -0.000 0.000 0.293 28 G C 0.224 175.044 174.900 -0.133 0.000 1.347 28 G CA -0.283 44.744 45.100 -0.122 0.000 1.039 28 G HN 0.678 nan 8.290 nan 0.000 0.523 29 Q N -0.448 119.276 119.800 -0.127 0.000 2.297 29 Q HA -0.041 4.299 4.340 -0.000 0.000 0.204 29 Q C 1.046 177.042 176.000 -0.006 0.000 0.962 29 Q CA 1.195 56.968 55.803 -0.051 0.000 0.879 29 Q CB 0.202 28.945 28.738 0.008 0.000 0.947 29 Q HN 0.724 nan 8.270 nan 0.000 0.462 30 D N -1.474 118.925 120.400 -0.001 0.000 2.395 30 D HA 0.066 4.706 4.640 -0.000 0.000 0.226 30 D C -0.054 176.255 176.300 0.016 0.000 1.146 30 D CA 0.071 54.078 54.000 0.013 0.000 0.830 30 D CB 0.541 41.352 40.800 0.019 0.000 0.958 30 D HN -0.123 nan 8.370 nan 0.000 0.501 31 S N -1.010 114.696 115.700 0.010 0.000 3.127 31 S HA -0.224 4.246 4.470 -0.000 0.000 0.281 31 S C 0.513 175.132 174.600 0.031 0.000 1.293 31 S CA 0.911 59.121 58.200 0.017 0.000 1.156 31 S CB -1.868 61.344 63.200 0.019 0.000 1.389 31 S HN 0.620 nan 8.310 nan 0.000 0.672 32 S N 1.067 116.790 115.700 0.040 0.000 2.579 32 S HA 0.366 4.836 4.470 -0.000 0.000 0.275 32 S C -0.036 174.617 174.600 0.088 0.000 1.345 32 S CA 0.090 58.326 58.200 0.060 0.000 1.031 32 S CB 0.515 63.755 63.200 0.065 0.000 0.892 32 S HN 0.398 nan 8.310 nan 0.000 0.529 33 E N 2.110 122.373 120.200 0.106 0.000 2.293 33 E HA 0.521 4.871 4.350 -0.000 0.000 0.270 33 E C -1.155 175.553 176.600 0.180 0.000 0.879 33 E CA -0.551 55.935 56.400 0.145 0.000 0.756 33 E CB 1.880 31.679 29.700 0.165 0.000 1.208 33 E HN 0.538 nan 8.360 nan 0.000 0.428 34 I N 2.988 123.688 120.570 0.217 0.000 2.603 34 I HA 0.151 4.321 4.170 -0.000 0.000 0.276 34 I C -1.026 175.172 176.117 0.135 0.000 1.133 34 I CA -0.680 60.711 61.300 0.151 0.000 1.070 34 I CB 0.728 38.802 38.000 0.123 0.000 1.215 34 I HN 0.455 nan 8.210 nan 0.000 0.487 35 H N 4.755 123.781 119.070 -0.073 0.000 2.897 35 H HA 0.353 4.908 4.556 -0.000 0.000 0.347 35 H C -0.866 174.349 175.328 -0.187 0.000 1.068 35 H CA 0.797 56.824 56.048 -0.035 0.000 1.426 35 H CB 0.431 30.174 29.762 -0.032 0.000 1.410 35 H HN 0.255 nan 8.280 nan 0.000 0.597 36 F N 0.625 120.650 119.950 0.124 0.000 2.593 36 F HA 0.423 4.950 4.527 -0.000 0.000 0.320 36 F C -0.006 175.826 175.800 0.053 0.000 1.060 36 F CA -0.861 57.185 58.000 0.076 0.000 0.940 36 F CB 1.740 40.770 39.000 0.050 0.000 1.268 36 F HN 0.265 nan 8.300 nan 0.000 0.475 37 K N 2.482 123.053 120.400 0.285 0.000 2.621 37 K HA 0.556 4.876 4.320 -0.000 0.000 0.233 37 K C -1.601 175.085 176.600 0.142 0.000 0.972 37 K CA -0.369 56.015 56.287 0.163 0.000 0.988 37 K CB 1.846 34.408 32.500 0.103 0.000 1.187 37 K HN 0.315 nan 8.250 nan 0.000 0.471 38 V N 1.705 121.681 119.914 0.102 0.000 2.850 38 V HA 0.337 4.457 4.120 -0.000 0.000 0.315 38 V C 0.198 176.321 176.094 0.047 0.000 1.064 38 V CA -1.114 61.216 62.300 0.051 0.000 0.979 38 V CB 1.794 33.612 31.823 -0.008 0.000 1.039 38 V HN 0.559 nan 8.190 nan 0.000 0.452 39 K N 1.848 122.264 120.400 0.026 0.000 2.383 39 K HA 0.088 4.408 4.320 -0.000 0.000 0.286 39 K C 1.135 177.785 176.600 0.083 0.000 1.051 39 K CA -0.346 55.959 56.287 0.029 0.000 0.974 39 K CB 0.552 33.049 32.500 -0.006 0.000 0.968 39 K HN 0.683 nan 8.250 nan 0.000 0.475 40 M N 2.992 122.707 119.600 0.192 0.000 2.195 40 M HA -0.186 4.293 4.480 -0.000 0.000 0.254 40 M C 0.009 176.368 176.300 0.099 0.000 1.083 40 M CA 2.029 57.435 55.300 0.176 0.000 1.069 40 M CB -0.044 32.729 32.600 0.289 0.000 1.364 40 M HN 0.546 nan 8.290 nan 0.000 0.403 41 T N 1.270 115.886 114.554 0.103 0.000 3.241 41 T HA 0.509 4.859 4.350 -0.000 0.000 0.387 41 T C -0.666 174.081 174.700 0.078 0.000 1.451 41 T CA -0.229 61.919 62.100 0.080 0.000 1.363 41 T CB -0.003 68.915 68.868 0.083 0.000 1.074 41 T HN 0.430 nan 8.240 nan 0.000 0.598 42 T N -1.107 113.495 114.554 0.079 0.000 2.923 42 T HA 0.423 4.773 4.350 -0.000 0.000 0.311 42 T C -0.849 173.944 174.700 0.156 0.000 1.183 42 T CA -1.012 61.150 62.100 0.103 0.000 1.020 42 T CB 0.770 69.659 68.868 0.035 0.000 1.165 42 T HN 0.274 nan 8.240 nan 0.000 0.482 43 H N 1.847 120.897 119.070 -0.033 0.000 3.184 43 H HA 0.170 4.726 4.556 -0.000 0.000 0.274 43 H C 1.264 176.546 175.328 -0.076 0.000 0.962 43 H CA -0.990 55.033 56.048 -0.042 0.000 1.441 43 H CB -0.097 29.641 29.762 -0.041 0.000 1.518 43 H HN 0.509 nan 8.280 nan 0.000 0.539 44 L N 2.705 123.919 121.223 -0.014 0.000 2.447 44 L HA -0.197 4.142 4.340 -0.000 0.000 0.225 44 L C 2.423 179.192 176.870 -0.170 0.000 1.148 44 L CA 1.070 55.838 54.840 -0.119 0.000 0.808 44 L CB -0.181 41.793 42.059 -0.141 0.000 0.928 44 L HN 0.570 nan 8.230 nan 0.000 0.448 45 K N 0.248 120.600 120.400 -0.081 0.000 2.360 45 K HA -0.186 4.134 4.320 -0.000 0.000 0.201 45 K C 1.810 178.348 176.600 -0.104 0.000 1.046 45 K CA 0.956 57.191 56.287 -0.087 0.000 0.940 45 K CB 0.191 32.691 32.500 0.001 0.000 0.748 45 K HN 0.154 nan 8.250 nan 0.000 0.465 46 K N 0.632 120.975 120.400 -0.096 0.000 2.243 46 K HA -0.048 4.272 4.320 -0.000 0.000 0.201 46 K C 1.939 178.432 176.600 -0.178 0.000 1.051 46 K CA 0.495 56.724 56.287 -0.097 0.000 0.970 46 K CB -0.058 32.405 32.500 -0.063 0.000 0.755 46 K HN 0.279 nan 8.250 nan 0.000 0.465 47 L N 1.173 122.209 121.223 -0.311 0.000 2.095 47 L HA -0.116 4.224 4.340 -0.000 0.000 0.204 47 L C 1.973 178.537 176.870 -0.511 0.000 1.080 47 L CA 1.235 55.745 54.840 -0.550 0.000 0.759 47 L CB -0.068 41.590 42.059 -0.668 0.000 0.914 47 L HN 0.032 nan 8.230 nan 0.000 0.439 48 K N -0.028 120.015 120.400 -0.594 0.000 2.074 48 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 48 K C 1.893 178.455 176.600 -0.064 0.000 1.048 48 K CA 2.027 57.926 56.287 -0.647 0.000 0.926 48 K CB -0.207 31.937 32.500 -0.594 0.000 0.713 48 K HN 0.438 nan 8.250 nan 0.000 0.444 49 E N 0.468 120.630 120.200 -0.064 0.000 2.047 49 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 49 E C 2.202 178.846 176.600 0.073 0.000 0.987 49 E CA 1.174 57.593 56.400 0.032 0.000 0.799 49 E CB -0.071 29.632 29.700 0.006 0.000 0.752 49 E HN 0.184 nan 8.360 nan 0.000 0.449 50 S N -0.215 115.505 115.700 0.033 0.000 2.383 50 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 50 S C 1.868 176.620 174.600 0.252 0.000 1.030 50 S CA 1.149 59.426 58.200 0.127 0.000 1.002 50 S CB -0.281 62.991 63.200 0.121 0.000 0.829 50 S HN 0.379 nan 8.310 nan 0.000 0.467 51 Y N 2.085 122.465 120.300 0.133 0.000 2.070 51 Y HA -0.214 4.336 4.550 -0.000 0.000 0.279 51 Y C 2.998 179.037 175.900 0.231 0.000 1.134 51 Y CA 2.110 60.380 58.100 0.283 0.000 1.113 51 Y CB -1.009 37.654 38.460 0.339 0.000 0.981 51 Y HN 0.597 nan 8.280 nan 0.000 0.487 52 C N 0.168 119.733 119.300 0.442 0.000 2.410 52 C HA -0.168 4.292 4.460 -0.000 0.000 0.281 52 C C 2.404 177.463 174.990 0.115 0.000 1.318 52 C CA 1.153 60.337 59.018 0.276 0.000 1.776 52 C CB -1.572 26.338 27.740 0.284 0.000 1.942 52 C HN 0.674 nan 8.230 nan 0.000 0.508 53 Q N 0.848 120.711 119.800 0.105 0.000 2.046 53 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 53 Q C 2.580 178.595 176.000 0.025 0.000 0.975 53 Q CA 1.914 57.755 55.803 0.063 0.000 0.836 53 Q CB -0.252 28.527 28.738 0.070 0.000 0.896 53 Q HN 0.683 nan 8.270 nan 0.000 0.428 54 R N -0.273 120.231 120.500 0.007 0.000 2.055 54 R HA -0.094 4.246 4.340 -0.000 0.000 0.228 54 R C 2.045 178.284 176.300 -0.101 0.000 1.143 54 R CA 1.803 57.876 56.100 -0.045 0.000 0.945 54 R CB -0.544 29.726 30.300 -0.051 0.000 0.841 54 R HN 0.178 nan 8.270 nan 0.000 0.429 55 Q N -0.177 119.500 119.800 -0.205 0.000 2.364 55 Q HA 0.053 4.393 4.340 -0.000 0.000 0.209 55 Q C 0.044 176.004 176.000 -0.067 0.000 0.977 55 Q CA 1.170 56.853 55.803 -0.201 0.000 0.885 55 Q CB -0.101 28.411 28.738 -0.377 0.000 0.941 55 Q HN 0.558 nan 8.270 nan 0.000 0.464 56 G N -0.441 108.343 108.800 -0.026 0.000 2.370 56 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.295 56 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.295 56 G C -0.738 174.179 174.900 0.028 0.000 1.045 56 G CA 0.274 45.378 45.100 0.007 0.000 1.199 56 G HN 0.273 nan 8.290 nan 0.000 0.513 57 V N 1.052 121.000 119.914 0.056 0.000 2.932 57 V HA 0.495 4.615 4.120 -0.000 0.000 0.307 57 V C -2.191 173.955 176.094 0.086 0.000 1.147 57 V CA -1.744 60.598 62.300 0.069 0.000 0.951 57 V CB 2.579 34.454 31.823 0.088 0.000 1.031 57 V HN 0.230 nan 8.190 nan 0.000 0.426 58 P HA 0.029 nan 4.420 nan 0.000 0.256 58 P C 0.784 178.139 177.300 0.091 0.000 1.173 58 P CA 0.243 63.385 63.100 0.069 0.000 0.768 58 P CB 0.385 32.115 31.700 0.051 0.000 0.758 59 M N 5.096 124.760 119.600 0.106 0.000 2.226 59 M HA -0.310 4.170 4.480 -0.000 0.000 0.257 59 M C 1.213 177.587 176.300 0.122 0.000 1.070 59 M CA 2.111 57.495 55.300 0.139 0.000 1.087 59 M CB -1.090 31.579 32.600 0.116 0.000 1.278 59 M HN 0.185 nan 8.290 nan 0.000 0.426 60 N N -0.013 118.738 118.700 0.086 0.000 2.651 60 N HA -0.074 4.666 4.740 -0.000 0.000 0.193 60 N C 1.313 176.855 175.510 0.054 0.000 1.149 60 N CA 1.215 54.306 53.050 0.068 0.000 0.933 60 N CB -0.567 37.951 38.487 0.050 0.000 0.974 60 N HN 0.712 nan 8.380 nan 0.000 0.448 61 S N -1.350 114.381 115.700 0.052 0.000 2.556 61 S HA 0.211 4.681 4.470 -0.000 0.000 0.216 61 S C 0.536 175.144 174.600 0.013 0.000 0.970 61 S CA -0.369 57.851 58.200 0.033 0.000 0.912 61 S CB 0.260 63.481 63.200 0.035 0.000 0.790 61 S HN 0.043 nan 8.310 nan 0.000 0.504 62 L N 1.543 122.770 121.223 0.007 0.000 2.331 62 L HA 0.621 4.960 4.340 -0.000 0.000 0.275 62 L C 0.092 176.910 176.870 -0.086 0.000 1.022 62 L CA -0.836 53.938 54.840 -0.110 0.000 0.812 62 L CB 1.743 43.667 42.059 -0.226 0.000 1.257 62 L HN 0.124 nan 8.230 nan 0.000 0.435 63 R N 2.159 122.557 120.500 -0.170 0.000 2.467 63 R HA 0.422 4.761 4.340 -0.000 0.000 0.299 63 R C -1.565 174.700 176.300 -0.059 0.000 1.120 63 R CA -0.491 55.602 56.100 -0.012 0.000 0.940 63 R CB 0.761 31.092 30.300 0.053 0.000 1.161 63 R HN 0.301 nan 8.270 nan 0.000 0.506 64 F N 4.106 124.070 119.950 0.023 0.000 2.399 64 F HA 0.384 4.911 4.527 -0.000 0.000 0.342 64 F C 0.028 175.875 175.800 0.078 0.000 1.106 64 F CA -0.400 57.593 58.000 -0.010 0.000 1.196 64 F CB 0.833 39.782 39.000 -0.086 0.000 1.163 64 F HN 0.251 nan 8.300 nan 0.000 0.547 65 L N 3.328 124.714 121.223 0.271 0.000 2.388 65 L HA 0.531 4.871 4.340 -0.000 0.000 0.264 65 L C -1.445 175.594 176.870 0.282 0.000 0.998 65 L CA -0.701 54.295 54.840 0.261 0.000 0.817 65 L CB 2.015 44.257 42.059 0.306 0.000 1.338 65 L HN 0.463 nan 8.230 nan 0.000 0.414 66 F N 2.470 122.452 119.950 0.054 0.000 2.659 66 F HA 0.413 4.940 4.527 -0.000 0.000 0.342 66 F C 0.326 176.129 175.800 0.005 0.000 1.168 66 F CA -0.861 57.148 58.000 0.015 0.000 1.003 66 F CB 0.673 39.658 39.000 -0.024 0.000 1.267 66 F HN 0.758 nan 8.300 nan 0.000 0.463 67 E N 4.077 124.069 120.200 -0.346 0.000 2.476 67 E HA -0.223 4.126 4.350 -0.000 0.000 0.251 67 E C 1.115 177.575 176.600 -0.233 0.000 1.130 67 E CA 0.990 57.139 56.400 -0.419 0.000 0.736 67 E CB -1.257 27.939 29.700 -0.840 0.000 1.298 67 E HN 1.344 nan 8.360 nan 0.000 0.400 68 G N -0.024 108.719 108.800 -0.095 0.000 2.358 68 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.224 68 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.224 68 G C 0.213 175.097 174.900 -0.027 0.000 1.073 68 G CA 0.352 45.419 45.100 -0.055 0.000 0.635 68 G HN 0.412 nan 8.290 nan 0.000 0.509 69 Q N 1.087 120.866 119.800 -0.036 0.000 2.293 69 Q HA 0.569 4.909 4.340 -0.000 0.000 0.251 69 Q C 0.523 176.574 176.000 0.086 0.000 0.930 69 Q CA -0.659 55.154 55.803 0.016 0.000 0.893 69 Q CB 0.603 29.338 28.738 -0.004 0.000 1.215 69 Q HN 0.503 nan 8.270 nan 0.000 0.425 70 R N 3.757 124.319 120.500 0.102 0.000 2.438 70 R HA 0.233 4.573 4.340 -0.000 0.000 0.287 70 R C -0.642 175.773 176.300 0.191 0.000 1.077 70 R CA -0.260 55.925 56.100 0.141 0.000 1.034 70 R CB 0.432 30.800 30.300 0.113 0.000 0.993 70 R HN 0.644 nan 8.270 nan 0.000 0.459 71 I N 4.589 125.280 120.570 0.202 0.000 2.347 71 I HA 0.160 4.330 4.170 -0.000 0.000 0.294 71 I C 0.556 176.798 176.117 0.209 0.000 1.090 71 I CA -0.254 61.170 61.300 0.206 0.000 1.314 71 I CB 1.100 39.161 38.000 0.102 0.000 1.423 71 I HN 0.654 nan 8.210 nan 0.000 0.503 72 A N 4.434 127.449 122.820 0.326 0.000 2.425 72 A HA 0.134 4.454 4.320 -0.000 0.000 0.249 72 A C 0.840 178.405 177.584 -0.032 0.000 1.084 72 A CA -0.404 51.652 52.037 0.033 0.000 0.781 72 A CB 0.149 18.990 19.000 -0.265 0.000 1.019 72 A HN 0.810 nan 8.150 nan 0.000 0.490 73 D N 0.845 121.214 120.400 -0.050 0.000 2.203 73 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 73 D C 1.313 177.538 176.300 -0.125 0.000 0.997 73 D CA 1.791 55.757 54.000 -0.056 0.000 0.863 73 D CB 0.146 40.932 40.800 -0.023 0.000 0.928 73 D HN 0.589 nan 8.370 nan 0.000 0.458 74 N N -0.261 118.297 118.700 -0.237 0.000 2.336 74 N HA -0.073 4.667 4.740 -0.000 0.000 0.189 74 N C -0.098 175.166 175.510 -0.410 0.000 1.113 74 N CA 0.119 52.880 53.050 -0.481 0.000 0.858 74 N CB 0.172 38.425 38.487 -0.390 0.000 0.970 74 N HN 0.217 nan 8.380 nan 0.000 0.471 75 H N -0.033 118.915 119.070 -0.204 0.000 2.757 75 H HA 0.134 4.690 4.556 -0.000 0.000 0.370 75 H C -0.064 175.183 175.328 -0.135 0.000 1.172 75 H CA 0.749 56.715 56.048 -0.136 0.000 1.426 75 H CB 1.069 30.788 29.762 -0.073 0.000 1.438 75 H HN -0.104 nan 8.280 nan 0.000 0.612 76 T N 1.491 116.090 114.554 0.074 0.000 2.923 76 T HA 0.225 4.575 4.350 -0.000 0.000 0.311 76 T C -1.865 172.814 174.700 -0.035 0.000 1.183 76 T CA -1.759 60.344 62.100 0.006 0.000 1.020 76 T CB 1.243 70.129 68.868 0.030 0.000 1.165 76 T HN 0.218 nan 8.240 nan 0.000 0.482 77 P HA -0.164 nan 4.420 nan 0.000 0.217 77 P C 1.338 178.598 177.300 -0.067 0.000 1.158 77 P CA 1.440 64.475 63.100 -0.109 0.000 0.887 77 P CB 0.211 31.863 31.700 -0.078 0.000 0.792 78 K N 0.032 120.419 120.400 -0.021 0.000 2.026 78 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 78 K C 1.973 178.574 176.600 0.003 0.000 1.048 78 K CA 1.565 57.849 56.287 -0.006 0.000 0.929 78 K CB -0.291 32.217 32.500 0.012 0.000 0.713 78 K HN 0.116 nan 8.250 nan 0.000 0.439 79 E N 0.191 120.400 120.200 0.015 0.000 2.265 79 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 79 E C 1.776 178.383 176.600 0.011 0.000 0.996 79 E CA 0.836 57.256 56.400 0.033 0.000 0.832 79 E CB 0.076 29.827 29.700 0.084 0.000 0.756 79 E HN 0.358 nan 8.360 nan 0.000 0.491 80 L N -0.878 120.331 121.223 -0.024 0.000 2.513 80 L HA 0.181 4.521 4.340 -0.000 0.000 0.222 80 L C 1.228 178.165 176.870 0.112 0.000 1.096 80 L CA 0.294 55.138 54.840 0.006 0.000 0.857 80 L CB 0.407 42.428 42.059 -0.064 0.000 1.026 80 L HN 0.212 nan 8.230 nan 0.000 0.469 81 G N 0.749 109.574 108.800 0.042 0.000 2.171 81 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.238 81 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.238 81 G C 0.180 175.113 174.900 0.055 0.000 1.039 81 G CA -0.294 44.841 45.100 0.058 0.000 0.759 81 G HN 0.178 nan 8.290 nan 0.000 0.501 82 M N 0.626 120.185 119.600 -0.068 0.000 2.184 82 M HA 0.328 4.808 4.480 -0.000 0.000 0.351 82 M C 0.959 177.211 176.300 -0.080 0.000 1.395 82 M CA 0.456 55.649 55.300 -0.178 0.000 1.117 82 M CB 0.373 32.755 32.600 -0.364 0.000 1.708 82 M HN 0.440 nan 8.290 nan 0.000 0.468 83 E N 1.477 121.657 120.200 -0.034 0.000 3.400 83 E HA 0.272 4.622 4.350 -0.000 0.000 0.416 83 E C -0.627 175.965 176.600 -0.014 0.000 0.439 83 E CA -0.684 55.706 56.400 -0.016 0.000 2.569 83 E CB 0.384 30.090 29.700 0.010 0.000 2.190 83 E HN 0.472 nan 8.360 nan 0.000 0.497 84 E N 0.504 120.707 120.200 0.005 0.000 2.166 84 E HA 0.107 4.457 4.350 -0.000 0.000 0.275 84 E C -0.993 175.622 176.600 0.025 0.000 0.941 84 E CA -0.201 56.209 56.400 0.018 0.000 0.784 84 E CB 0.603 30.317 29.700 0.024 0.000 1.115 84 E HN 0.458 nan 8.360 nan 0.000 0.399 85 E N 1.348 121.565 120.200 0.027 0.000 3.927 85 E HA -0.199 4.151 4.350 -0.000 0.000 0.330 85 E C -0.955 175.656 176.600 0.018 0.000 0.751 85 E CA 0.941 57.357 56.400 0.027 0.000 1.254 85 E CB -1.682 28.041 29.700 0.038 0.000 1.643 85 E HN 0.658 nan 8.360 nan 0.000 0.430 86 D N 0.195 120.603 120.400 0.013 0.000 2.424 86 D HA 0.217 4.857 4.640 -0.000 0.000 0.244 86 D C 0.051 176.362 176.300 0.020 0.000 1.134 86 D CA 0.155 54.180 54.000 0.041 0.000 0.881 86 D CB 0.899 41.697 40.800 -0.003 0.000 1.191 86 D HN -0.173 nan 8.370 nan 0.000 0.445 87 V N 4.098 124.062 119.914 0.083 0.000 2.406 87 V HA 0.259 4.379 4.120 -0.000 0.000 0.272 87 V C 0.393 176.559 176.094 0.120 0.000 1.043 87 V CA -0.584 61.753 62.300 0.061 0.000 0.915 87 V CB 0.859 32.714 31.823 0.053 0.000 0.988 87 V HN 0.436 nan 8.190 nan 0.000 0.466 88 I N 4.503 125.111 120.570 0.063 0.000 2.336 88 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 88 I C 0.357 176.502 176.117 0.048 0.000 0.991 88 I CA -0.427 60.930 61.300 0.096 0.000 1.227 88 I CB 1.530 39.554 38.000 0.040 0.000 1.366 88 I HN 0.665 nan 8.210 nan 0.000 0.466 89 E N 4.998 125.223 120.200 0.041 0.000 2.343 89 E HA 0.450 4.800 4.350 -0.000 0.000 0.269 89 E C -1.040 175.370 176.600 -0.316 0.000 1.047 89 E CA -0.508 55.801 56.400 -0.153 0.000 0.874 89 E CB 1.893 31.539 29.700 -0.090 0.000 1.033 89 E HN 0.248 nan 8.360 nan 0.000 0.409 90 V N 3.038 122.579 119.914 -0.622 0.000 2.656 90 V HA 0.393 4.513 4.120 -0.000 0.000 0.307 90 V C -1.255 174.331 176.094 -0.847 0.000 1.051 90 V CA -0.858 61.006 62.300 -0.728 0.000 0.893 90 V CB 0.874 32.225 31.823 -0.788 0.000 0.999 90 V HN 0.570 nan 8.190 nan 0.000 0.426 91 Y N 2.030 122.155 120.300 -0.292 0.000 2.477 91 Y HA 0.623 5.173 4.550 -0.000 0.000 0.347 91 Y C -0.029 175.772 175.900 -0.166 0.000 0.981 91 Y CA -0.586 57.414 58.100 -0.166 0.000 1.033 91 Y CB 2.067 40.463 38.460 -0.107 0.000 1.245 91 Y HN 0.592 nan 8.280 nan 0.000 0.455 92 Q N 1.992 121.815 119.800 0.039 0.000 2.306 92 Q HA 0.274 4.614 4.340 -0.000 0.000 0.265 92 Q C -0.924 175.096 176.000 0.033 0.000 1.022 92 Q CA -0.896 54.914 55.803 0.011 0.000 0.853 92 Q CB 1.718 30.461 28.738 0.009 0.000 1.327 92 Q HN 0.731 nan 8.270 nan 0.000 0.449 93 E N 3.032 123.244 120.200 0.021 0.000 2.180 93 E HA 0.035 4.385 4.350 -0.000 0.000 0.283 93 E C -0.840 175.771 176.600 0.018 0.000 1.061 93 E CA -0.303 56.108 56.400 0.018 0.000 0.861 93 E CB 0.703 30.411 29.700 0.014 0.000 1.056 93 E HN 0.481 nan 8.360 nan 0.000 0.407 94 Q N 2.134 121.945 119.800 0.018 0.000 2.306 94 Q HA 0.103 4.443 4.340 -0.000 0.000 0.241 94 Q C 0.827 176.835 176.000 0.012 0.000 0.948 94 Q CA 0.100 55.912 55.803 0.016 0.000 0.886 94 Q CB 1.517 30.265 28.738 0.016 0.000 1.227 94 Q HN 0.697 nan 8.270 nan 0.000 0.457 95 T N -3.431 111.130 114.554 0.012 0.000 3.040 95 T HA 0.251 4.601 4.350 -0.000 0.000 0.266 95 T C 0.741 175.446 174.700 0.008 0.000 1.005 95 T CA 0.020 62.126 62.100 0.010 0.000 0.906 95 T CB 0.234 69.108 68.868 0.011 0.000 1.082 95 T HN 0.536 nan 8.240 nan 0.000 0.531 96 G N 0.604 109.409 108.800 0.008 0.000 2.361 96 G HA2 0.523 4.483 3.960 -0.000 0.000 0.260 96 G HA3 0.523 4.483 3.960 -0.000 0.000 0.260 96 G C 0.387 175.291 174.900 0.006 0.000 1.261 96 G CA -0.186 44.918 45.100 0.007 0.000 0.897 96 G HN 0.525 nan 8.290 nan 0.000 0.499 97 G N 0.000 108.803 108.800 0.005 0.000 5.446 97 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 97 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 97 G CA 0.000 45.102 45.100 0.003 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925