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 1xl3_1_D DATA FIRST_RESID 2 DATA SEQUENCE AYDLSEFMGD IVALVDXRWA GIHDIEHLAN AFSLPTPEIX VRFYQDLXRM DATA SEQUENCE FRLFPLGVFS DEEQRQNLLQ MCQNAIDMAI ESEEE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.636 177.584 0.087 0.000 1.274 2 A CA 0.000 52.056 52.037 0.032 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 Y N 3.056 123.291 120.300 -0.108 0.000 2.721 3 Y HA 0.453 5.003 4.550 -0.000 0.000 0.328 3 Y C -0.464 175.389 175.900 -0.079 0.000 1.003 3 Y CA -1.267 56.753 58.100 -0.134 0.000 1.275 3 Y CB 0.476 38.757 38.460 -0.300 0.000 1.097 3 Y HN 0.704 nan 8.280 nan 0.000 0.514 4 D N 4.146 124.434 120.400 -0.187 0.000 2.357 4 D HA -0.035 4.605 4.640 0.000 0.000 0.242 4 D C 1.356 177.503 176.300 -0.255 0.000 1.153 4 D CA -0.145 53.758 54.000 -0.161 0.000 0.918 4 D CB 1.404 42.152 40.800 -0.087 0.000 1.181 4 D HN 0.603 nan 8.370 nan 0.000 0.435 5 L N 2.260 123.417 121.223 -0.111 0.000 2.043 5 L HA -0.251 4.089 4.340 0.000 0.000 0.212 5 L C 2.164 179.009 176.870 -0.041 0.000 1.075 5 L CA 2.165 56.988 54.840 -0.028 0.000 0.752 5 L CB -1.009 41.058 42.059 0.013 0.000 0.891 5 L HN 0.508 nan 8.230 nan 0.000 0.432 6 S N -1.877 113.782 115.700 -0.067 0.000 2.423 6 S HA -0.201 4.269 4.470 0.000 0.000 0.231 6 S C 1.925 176.479 174.600 -0.077 0.000 1.014 6 S CA 1.014 59.177 58.200 -0.060 0.000 0.965 6 S CB -0.568 62.603 63.200 -0.047 0.000 0.785 6 S HN 0.668 nan 8.310 nan 0.000 0.495 7 E N 0.149 120.268 120.200 -0.135 0.000 2.072 7 E HA -0.088 4.262 4.350 0.000 0.000 0.190 7 E C 1.751 178.270 176.600 -0.135 0.000 0.982 7 E CA 0.911 57.227 56.400 -0.140 0.000 0.803 7 E CB -0.277 29.311 29.700 -0.188 0.000 0.755 7 E HN 0.510 nan 8.360 nan 0.000 0.453 8 F N 1.318 120.937 119.950 -0.551 0.000 2.126 8 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 8 F C 2.054 177.860 175.800 0.010 0.000 1.096 8 F CA 1.570 59.452 58.000 -0.197 0.000 1.255 8 F CB -0.326 38.581 39.000 -0.155 0.000 0.997 8 F HN 0.059 nan 8.300 nan 0.000 0.479 9 M N -0.440 119.072 119.600 -0.146 0.000 2.117 9 M HA -0.146 4.334 4.480 0.000 0.000 0.262 9 M C 2.499 178.718 176.300 -0.135 0.000 1.065 9 M CA 1.751 56.928 55.300 -0.205 0.000 1.114 9 M CB -1.363 31.163 32.600 -0.123 0.000 1.361 9 M HN 0.294 nan 8.290 nan 0.000 0.408 10 G N 0.391 109.153 108.800 -0.063 0.000 2.421 10 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 10 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 10 G C 1.025 175.939 174.900 0.023 0.000 1.171 10 G CA 1.130 46.221 45.100 -0.016 0.000 0.775 10 G HN 0.363 nan 8.290 nan 0.000 0.543 11 D N 0.520 120.966 120.400 0.076 0.000 2.178 11 D HA -0.057 4.583 4.640 0.000 0.000 0.201 11 D C 2.487 178.850 176.300 0.105 0.000 0.980 11 D CA 0.401 54.490 54.000 0.148 0.000 0.842 11 D CB -0.119 40.872 40.800 0.317 0.000 0.948 11 D HN 0.373 nan 8.370 nan 0.000 0.472 12 I N 0.337 120.896 120.570 -0.020 0.000 2.252 12 I HA -0.213 3.957 4.170 0.000 0.000 0.245 12 I C 2.374 178.531 176.117 0.066 0.000 1.102 12 I CA 0.477 61.796 61.300 0.032 0.000 1.385 12 I CB -0.030 37.885 38.000 -0.143 0.000 1.064 12 I HN -0.116 nan 8.210 nan 0.000 0.414 13 V N 1.083 120.996 119.914 -0.002 0.000 2.255 13 V HA -0.336 3.784 4.120 0.000 0.000 0.247 13 V C 2.743 178.843 176.094 0.010 0.000 1.051 13 V CA 2.134 64.426 62.300 -0.014 0.000 1.018 13 V CB -1.023 30.778 31.823 -0.037 0.000 0.641 13 V HN 0.509 nan 8.190 nan 0.000 0.445 14 A N -0.302 122.537 122.820 0.032 0.000 1.908 14 A HA -0.234 4.086 4.320 0.000 0.000 0.218 14 A C 2.166 179.780 177.584 0.050 0.000 1.181 14 A CA 2.278 54.342 52.037 0.044 0.000 0.627 14 A CB -0.623 18.416 19.000 0.065 0.000 0.818 14 A HN 0.466 nan 8.150 nan 0.000 0.445 15 L N -0.484 120.783 121.223 0.073 0.000 2.093 15 L HA -0.028 4.312 4.340 0.000 0.000 0.208 15 L C 2.231 179.117 176.870 0.026 0.000 1.085 15 L CA 1.710 56.586 54.840 0.061 0.000 0.755 15 L CB -0.415 41.709 42.059 0.109 0.000 0.904 15 L HN 0.124 nan 8.230 nan 0.000 0.435 16 V N -0.626 119.311 119.914 0.038 0.000 3.041 16 V HA -0.081 4.039 4.120 0.000 0.000 0.260 16 V C 0.964 177.051 176.094 -0.012 0.000 1.105 16 V CA 0.762 63.069 62.300 0.012 0.000 1.125 16 V CB -0.490 31.316 31.823 -0.029 0.000 0.730 16 V HN 0.471 nan 8.190 nan 0.000 0.479 20 W N 1.333 122.628 121.300 -0.009 0.000 5.822 20 W HA -0.212 4.448 4.660 -0.000 0.000 0.422 20 W C 0.293 176.794 176.519 -0.030 0.000 1.673 20 W CA 0.455 57.789 57.345 -0.018 0.000 0.989 20 W CB -1.230 28.227 29.460 -0.006 0.000 2.899 20 W HN 0.675 nan 8.180 nan 0.000 1.375 21 A N 1.403 124.262 122.820 0.065 0.000 2.498 21 A HA 0.617 4.937 4.320 0.000 0.000 0.239 21 A C 0.912 178.489 177.584 -0.010 0.000 1.068 21 A CA 0.649 52.674 52.037 -0.020 0.000 0.766 21 A CB 0.293 19.242 19.000 -0.085 0.000 1.003 21 A HN 0.749 nan 8.150 nan 0.000 0.497 22 G N -0.021 108.705 108.800 -0.123 0.000 2.667 22 G HA2 0.463 4.423 3.960 0.000 0.000 0.310 22 G HA3 0.463 4.423 3.960 0.000 0.000 0.310 22 G C 0.795 175.586 174.900 -0.181 0.000 1.259 22 G CA -0.241 44.806 45.100 -0.089 0.000 1.019 22 G HN 0.850 nan 8.290 nan 0.000 0.496 23 I N -0.505 120.042 120.570 -0.038 0.000 2.286 23 I HA -0.169 4.001 4.170 0.000 0.000 0.248 23 I C 2.588 178.653 176.117 -0.087 0.000 1.115 23 I CA 1.872 63.142 61.300 -0.051 0.000 1.392 23 I CB -0.105 37.888 38.000 -0.012 0.000 1.065 23 I HN 0.778 nan 8.210 nan 0.000 0.418 24 H N -1.187 117.788 119.070 -0.158 0.000 2.456 24 H HA -0.140 4.416 4.556 0.000 0.000 0.296 24 H C 1.615 176.663 175.328 -0.467 0.000 1.079 24 H CA 1.257 57.084 56.048 -0.369 0.000 1.322 24 H CB -0.627 28.879 29.762 -0.428 0.000 1.388 24 H HN 0.338 nan 8.280 nan 0.000 0.538 25 D N 0.881 120.891 120.400 -0.651 0.000 2.178 25 D HA -0.096 4.544 4.640 0.000 0.000 0.202 25 D C 1.932 178.206 176.300 -0.044 0.000 0.974 25 D CA 0.825 54.630 54.000 -0.324 0.000 0.841 25 D CB 0.188 40.816 40.800 -0.286 0.000 0.953 25 D HN 0.417 nan 8.370 nan 0.000 0.478 26 I N 1.209 121.765 120.570 -0.023 0.000 2.296 26 I HA -0.108 4.062 4.170 0.000 0.000 0.242 26 I C 2.225 178.533 176.117 0.319 0.000 1.087 26 I CA 0.856 62.254 61.300 0.163 0.000 1.393 26 I CB -0.994 37.060 38.000 0.091 0.000 1.093 26 I HN -0.007 nan 8.210 nan 0.000 0.421 27 E N 0.100 120.410 120.200 0.182 0.000 2.110 27 E HA -0.232 4.118 4.350 0.000 0.000 0.193 27 E C 2.031 178.852 176.600 0.367 0.000 0.988 27 E CA 1.151 57.729 56.400 0.297 0.000 0.804 27 E CB -0.310 29.459 29.700 0.116 0.000 0.745 27 E HN 0.623 nan 8.360 nan 0.000 0.458 28 H N 0.333 119.542 119.070 0.231 0.000 2.489 28 H HA -0.084 4.472 4.556 0.000 0.000 0.295 28 H C 2.118 177.578 175.328 0.220 0.000 1.082 28 H CA 0.304 56.467 56.048 0.190 0.000 1.295 28 H CB 0.025 29.890 29.762 0.172 0.000 1.380 28 H HN 0.117 nan 8.280 nan 0.000 0.548 29 L N 0.153 121.652 121.223 0.461 0.000 2.131 29 L HA -0.161 4.179 4.340 0.000 0.000 0.210 29 L C 2.688 179.848 176.870 0.482 0.000 1.092 29 L CA 0.635 55.793 54.840 0.531 0.000 0.759 29 L CB -0.291 42.173 42.059 0.675 0.000 0.903 29 L HN 0.339 nan 8.230 nan 0.000 0.435 30 A N -0.335 122.647 122.820 0.271 0.000 2.168 30 A HA -0.141 4.179 4.320 0.000 0.000 0.215 30 A C 1.864 179.424 177.584 -0.039 0.000 1.152 30 A CA 1.024 52.974 52.037 -0.145 0.000 0.716 30 A CB -0.424 18.343 19.000 -0.389 0.000 0.794 30 A HN 0.411 nan 8.150 nan 0.000 0.465 31 N N 0.789 119.499 118.700 0.017 0.000 2.289 31 N HA -0.093 4.647 4.740 0.000 0.000 0.184 31 N C 1.477 176.860 175.510 -0.211 0.000 1.016 31 N CA 1.367 54.375 53.050 -0.071 0.000 0.872 31 N CB -0.342 38.110 38.487 -0.058 0.000 0.973 31 N HN 0.483 nan 8.380 nan 0.000 0.433 32 A N -0.806 121.786 122.820 -0.380 0.000 2.278 32 A HA 0.252 4.572 4.320 0.000 0.000 0.212 32 A C -0.075 176.969 177.584 -0.899 0.000 1.213 32 A CA -0.067 51.457 52.037 -0.856 0.000 0.840 32 A CB -0.145 17.744 19.000 -1.852 0.000 0.866 32 A HN 0.072 nan 8.150 nan 0.000 0.489 33 F N -1.096 118.674 119.950 -0.300 0.000 2.546 33 F HA 0.441 4.968 4.527 0.000 0.000 0.320 33 F C 0.744 176.420 175.800 -0.207 0.000 1.076 33 F CA -0.849 57.015 58.000 -0.226 0.000 0.928 33 F CB 1.906 40.747 39.000 -0.264 0.000 1.189 33 F HN -0.100 nan 8.300 nan 0.000 0.465 34 S N 3.875 119.602 115.700 0.046 0.000 2.414 34 S HA 0.446 4.916 4.470 0.000 0.000 0.290 34 S C -0.672 173.916 174.600 -0.019 0.000 1.160 34 S CA -0.385 57.813 58.200 -0.002 0.000 1.069 34 S CB -0.624 62.579 63.200 0.005 0.000 1.012 34 S HN 0.592 nan 8.310 nan 0.000 0.510 35 L N 7.992 129.175 121.223 -0.065 0.000 2.556 35 L HA 0.366 4.706 4.340 0.000 0.000 0.243 35 L C -1.481 175.359 176.870 -0.050 0.000 1.331 35 L CA -1.192 53.595 54.840 -0.088 0.000 0.927 35 L CB 1.373 43.314 42.059 -0.197 0.000 1.219 35 L HN 0.543 nan 8.230 nan 0.000 0.490 36 P HA 0.026 nan 4.420 nan 0.000 0.245 36 P C 0.315 177.611 177.300 -0.007 0.000 1.212 36 P CA 0.480 63.571 63.100 -0.015 0.000 0.774 36 P CB 0.170 31.864 31.700 -0.010 0.000 0.999 37 T N -4.568 109.983 114.554 -0.005 0.000 2.916 37 T HA 0.468 4.818 4.350 0.000 0.000 0.292 37 T C -2.370 172.338 174.700 0.013 0.000 1.055 37 T CA -1.986 60.117 62.100 0.005 0.000 1.009 37 T CB 2.035 70.907 68.868 0.007 0.000 1.118 37 T HN -0.360 nan 8.240 nan 0.000 0.497 38 P HA -0.003 nan 4.420 nan 0.000 0.217 38 P C 1.084 178.410 177.300 0.044 0.000 1.150 38 P CA 0.983 64.105 63.100 0.036 0.000 0.832 38 P CB 0.119 31.839 31.700 0.032 0.000 0.787 39 E N -0.620 119.599 120.200 0.033 0.000 2.106 39 E HA -0.065 4.285 4.350 0.000 0.000 0.192 39 E C 1.365 177.987 176.600 0.037 0.000 0.984 39 E CA 0.361 56.781 56.400 0.034 0.000 0.806 39 E CB -0.355 29.360 29.700 0.023 0.000 0.750 39 E HN 0.260 nan 8.360 nan 0.000 0.458 43 R N 0.220 120.774 120.500 0.091 0.000 2.092 43 R HA -0.106 4.234 4.340 0.000 0.000 0.231 43 R C 2.139 178.448 176.300 0.016 0.000 1.119 43 R CA 2.192 58.320 56.100 0.046 0.000 0.970 43 R CB -0.264 30.050 30.300 0.023 0.000 0.864 43 R HN 0.460 nan 8.270 nan 0.000 0.440 44 F N 0.315 120.166 119.950 -0.165 0.000 2.095 44 F HA -0.257 4.270 4.527 0.000 0.000 0.298 44 F C 1.368 176.994 175.800 -0.291 0.000 1.104 44 F CA 1.791 59.597 58.000 -0.324 0.000 1.232 44 F CB -0.300 38.389 39.000 -0.519 0.000 0.987 44 F HN 0.046 nan 8.300 nan 0.000 0.475 45 Y N -0.020 120.374 120.300 0.156 0.000 2.337 45 Y HA -0.160 4.390 4.550 0.000 0.000 0.293 45 Y C 2.585 178.484 175.900 -0.003 0.000 1.123 45 Y CA 1.187 59.338 58.100 0.085 0.000 1.201 45 Y CB -0.597 37.955 38.460 0.153 0.000 1.011 45 Y HN 0.121 nan 8.280 nan 0.000 0.545 46 Q N 0.219 120.098 119.800 0.133 0.000 2.020 46 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 46 Q C 1.461 177.451 176.000 -0.016 0.000 0.982 46 Q CA 1.822 57.659 55.803 0.056 0.000 0.838 46 Q CB -0.206 28.558 28.738 0.044 0.000 0.899 46 Q HN 0.435 nan 8.270 nan 0.000 0.423 47 D N 0.273 120.623 120.400 -0.083 0.000 2.218 47 D HA -0.062 4.578 4.640 0.000 0.000 0.204 47 D C 0.634 176.807 176.300 -0.212 0.000 0.976 47 D CA 0.406 54.318 54.000 -0.147 0.000 0.853 47 D CB -0.051 40.635 40.800 -0.191 0.000 0.939 47 D HN 0.037 nan 8.370 nan 0.000 0.481 51 M N 0.979 120.476 119.600 -0.171 0.000 2.082 51 M HA -0.090 4.390 4.480 0.000 0.000 0.258 51 M C 1.541 177.506 176.300 -0.558 0.000 1.069 51 M CA 2.120 57.252 55.300 -0.279 0.000 1.102 51 M CB -0.108 32.266 32.600 -0.377 0.000 1.336 51 M HN 0.133 nan 8.290 nan 0.000 0.404 52 F N -0.376 119.276 119.950 -0.496 0.000 2.171 52 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 52 F C 2.524 178.125 175.800 -0.333 0.000 1.090 52 F CA 0.998 58.591 58.000 -0.679 0.000 1.293 52 F CB -0.305 38.499 39.000 -0.325 0.000 1.013 52 F HN 0.098 nan 8.300 nan 0.000 0.486 53 R N 0.289 120.783 120.500 -0.011 0.000 2.235 53 R HA -0.044 4.296 4.340 0.000 0.000 0.213 53 R C 1.849 178.197 176.300 0.080 0.000 1.059 53 R CA 0.635 56.752 56.100 0.028 0.000 0.997 53 R CB -0.358 29.946 30.300 0.006 0.000 0.884 53 R HN 0.380 nan 8.270 nan 0.000 0.462 54 L N -0.271 121.003 121.223 0.085 0.000 2.478 54 L HA 0.057 4.397 4.340 0.000 0.000 0.223 54 L C 0.735 177.825 176.870 0.367 0.000 1.140 54 L CA 0.245 55.195 54.840 0.184 0.000 0.842 54 L CB -0.111 42.047 42.059 0.165 0.000 0.953 54 L HN 0.011 nan 8.230 nan 0.000 0.452 55 F N 1.086 121.122 119.950 0.143 0.000 2.429 55 F HA 0.214 4.741 4.527 0.000 0.000 0.348 55 F C -1.430 174.459 175.800 0.150 0.000 1.109 55 F CA -2.625 55.452 58.000 0.129 0.000 1.232 55 F CB 0.371 39.474 39.000 0.171 0.000 1.157 55 F HN -0.170 nan 8.300 nan 0.000 0.564 56 P HA -0.002 nan 4.420 nan 0.000 0.267 56 P C 0.703 178.139 177.300 0.228 0.000 1.200 56 P CA 0.056 63.243 63.100 0.144 0.000 0.772 56 P CB 0.655 32.374 31.700 0.031 0.000 0.855 57 L N 1.437 122.788 121.223 0.213 0.000 2.187 57 L HA -0.145 4.195 4.340 0.000 0.000 0.213 57 L C 2.349 179.358 176.870 0.232 0.000 1.100 57 L CA 1.839 56.842 54.840 0.272 0.000 0.765 57 L CB -1.089 41.059 42.059 0.148 0.000 0.904 57 L HN 0.588 nan 8.230 nan 0.000 0.437 58 G N -0.401 108.463 108.800 0.106 0.000 2.776 58 G HA2 -0.057 3.903 3.960 0.000 0.000 0.209 58 G HA3 -0.057 3.903 3.960 0.000 0.000 0.209 58 G C 1.433 176.316 174.900 -0.029 0.000 1.145 58 G CA 0.734 45.858 45.100 0.039 0.000 0.791 58 G HN 0.392 nan 8.290 nan 0.000 0.530 59 V N -3.303 116.545 119.914 -0.109 0.000 3.608 59 V HA 0.471 4.591 4.120 0.000 0.000 0.269 59 V C 0.473 176.331 176.094 -0.394 0.000 1.245 59 V CA -0.405 61.724 62.300 -0.286 0.000 1.138 59 V CB -0.867 30.714 31.823 -0.403 0.000 0.841 59 V HN 0.041 nan 8.190 nan 0.000 0.451 60 F N 0.751 120.720 119.950 0.032 0.000 2.425 60 F HA 0.570 5.097 4.527 0.000 0.000 0.331 60 F C 1.848 177.626 175.800 -0.036 0.000 1.085 60 F CA -0.058 57.938 58.000 -0.008 0.000 1.028 60 F CB 1.850 40.840 39.000 -0.016 0.000 1.177 60 F HN -0.102 nan 8.300 nan 0.000 0.487 61 S N 0.223 115.990 115.700 0.111 0.000 2.359 61 S HA -0.115 4.355 4.470 0.000 0.000 0.224 61 S C -0.253 174.362 174.600 0.024 0.000 1.035 61 S CA 1.522 59.736 58.200 0.023 0.000 1.018 61 S CB -0.661 62.516 63.200 -0.038 0.000 0.876 61 S HN 0.807 nan 8.310 nan 0.000 0.448 62 D N -1.439 118.973 120.400 0.021 0.000 2.710 62 D HA 0.333 4.973 4.640 0.000 0.000 0.276 62 D C 0.160 176.436 176.300 -0.040 0.000 1.267 62 D CA -0.704 53.294 54.000 -0.004 0.000 0.772 62 D CB 0.341 41.123 40.800 -0.030 0.000 1.299 62 D HN -0.172 nan 8.370 nan 0.000 0.421 63 E N 0.270 120.442 120.200 -0.046 0.000 2.085 63 E HA -0.244 4.106 4.350 0.000 0.000 0.194 63 E C 1.505 178.029 176.600 -0.128 0.000 0.994 63 E CA 2.115 58.463 56.400 -0.087 0.000 0.801 63 E CB -0.063 29.606 29.700 -0.051 0.000 0.743 63 E HN 0.623 nan 8.360 nan 0.000 0.453 64 E N -0.747 119.392 120.200 -0.102 0.000 2.085 64 E HA -0.250 4.100 4.350 0.000 0.000 0.194 64 E C 1.899 178.349 176.600 -0.250 0.000 0.994 64 E CA 1.314 57.645 56.400 -0.115 0.000 0.801 64 E CB 0.053 29.718 29.700 -0.057 0.000 0.743 64 E HN 0.215 nan 8.360 nan 0.000 0.453 65 Q N 0.047 119.663 119.800 -0.307 0.000 2.137 65 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 65 Q C 2.146 177.961 176.000 -0.307 0.000 0.960 65 Q CA 0.973 56.550 55.803 -0.375 0.000 0.847 65 Q CB -0.347 28.206 28.738 -0.309 0.000 0.915 65 Q HN 0.273 nan 8.270 nan 0.000 0.448 66 R N 0.503 120.777 120.500 -0.377 0.000 2.096 66 R HA -0.170 4.170 4.340 0.000 0.000 0.240 66 R C 2.061 178.062 176.300 -0.498 0.000 1.139 66 R CA 1.400 57.036 56.100 -0.773 0.000 0.952 66 R CB 0.179 29.905 30.300 -0.956 0.000 0.854 66 R HN 0.176 nan 8.270 nan 0.000 0.436 67 Q N 0.146 119.760 119.800 -0.311 0.000 2.119 67 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 67 Q C 1.770 177.682 176.000 -0.147 0.000 0.972 67 Q CA 1.229 56.913 55.803 -0.198 0.000 0.847 67 Q CB -0.653 28.014 28.738 -0.119 0.000 0.903 67 Q HN 0.524 nan 8.270 nan 0.000 0.433 68 N N 0.620 119.235 118.700 -0.141 0.000 2.069 68 N HA -0.183 4.557 4.740 0.000 0.000 0.191 68 N C 1.861 177.303 175.510 -0.113 0.000 1.031 68 N CA 1.023 54.037 53.050 -0.060 0.000 0.852 68 N CB 0.027 38.474 38.487 -0.067 0.000 1.018 68 N HN 0.158 nan 8.380 nan 0.000 0.423 69 L N 1.453 122.553 121.223 -0.205 0.000 2.056 69 L HA 0.001 4.341 4.340 0.000 0.000 0.207 69 L C 2.359 179.077 176.870 -0.253 0.000 1.078 69 L CA 1.010 55.698 54.840 -0.253 0.000 0.749 69 L CB -0.456 41.408 42.059 -0.325 0.000 0.901 69 L HN 0.191 nan 8.230 nan 0.000 0.433 70 L N -0.907 120.170 121.223 -0.244 0.000 2.042 70 L HA -0.241 4.099 4.340 0.000 0.000 0.210 70 L C 2.622 179.435 176.870 -0.096 0.000 1.076 70 L CA 1.455 56.199 54.840 -0.161 0.000 0.749 70 L CB -0.598 41.364 42.059 -0.162 0.000 0.893 70 L HN 0.384 nan 8.230 nan 0.000 0.432 71 Q N -0.287 119.461 119.800 -0.086 0.000 2.124 71 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 71 Q C 2.187 178.158 176.000 -0.048 0.000 0.977 71 Q CA 1.636 57.408 55.803 -0.051 0.000 0.850 71 Q CB -0.007 28.715 28.738 -0.027 0.000 0.901 71 Q HN 0.280 nan 8.270 nan 0.000 0.429 72 M N -0.917 118.645 119.600 -0.063 0.000 2.175 72 M HA -0.138 4.342 4.480 0.000 0.000 0.264 72 M C 2.305 178.569 176.300 -0.061 0.000 1.063 72 M CA 0.862 56.124 55.300 -0.062 0.000 1.119 72 M CB -1.317 31.238 32.600 -0.075 0.000 1.377 72 M HN 0.338 nan 8.290 nan 0.000 0.415 73 C N 0.022 119.290 119.300 -0.052 0.000 2.432 73 C HA -0.161 4.299 4.460 0.000 0.000 0.277 73 C C 2.837 177.826 174.990 -0.001 0.000 1.249 73 C CA 0.936 59.960 59.018 0.011 0.000 1.725 73 C CB -0.979 26.790 27.740 0.049 0.000 2.028 73 C HN 0.536 nan 8.230 nan 0.000 0.477 74 Q N 1.667 121.456 119.800 -0.017 0.000 2.096 74 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 74 Q C 1.908 177.887 176.000 -0.036 0.000 0.982 74 Q CA 1.792 57.585 55.803 -0.016 0.000 0.850 74 Q CB -0.537 28.189 28.738 -0.019 0.000 0.901 74 Q HN 0.607 nan 8.270 nan 0.000 0.422 75 N N -0.223 118.447 118.700 -0.050 0.000 2.120 75 N HA -0.129 4.611 4.740 0.000 0.000 0.188 75 N C 1.460 176.904 175.510 -0.109 0.000 1.024 75 N CA 1.473 54.485 53.050 -0.062 0.000 0.852 75 N CB -0.564 37.892 38.487 -0.053 0.000 1.003 75 N HN 0.377 nan 8.380 nan 0.000 0.424 76 A N 1.133 123.848 122.820 -0.175 0.000 1.933 76 A HA -0.057 4.263 4.320 0.000 0.000 0.218 76 A C 2.338 179.690 177.584 -0.385 0.000 1.175 76 A CA 0.849 52.647 52.037 -0.399 0.000 0.628 76 A CB -0.600 18.030 19.000 -0.616 0.000 0.814 76 A HN 0.210 nan 8.150 nan 0.000 0.444 77 I N -0.040 120.440 120.570 -0.150 0.000 2.179 77 I HA -0.236 3.934 4.170 0.000 0.000 0.242 77 I C 1.894 178.007 176.117 -0.007 0.000 1.088 77 I CA 1.517 62.819 61.300 0.003 0.000 1.357 77 I CB -0.503 37.530 38.000 0.055 0.000 1.051 77 I HN 0.247 nan 8.210 nan 0.000 0.409 78 D N 0.474 120.859 120.400 -0.026 0.000 2.123 78 D HA -0.216 4.424 4.640 0.000 0.000 0.196 78 D C 2.075 178.362 176.300 -0.022 0.000 0.992 78 D CA 1.454 55.444 54.000 -0.016 0.000 0.833 78 D CB -0.229 40.559 40.800 -0.020 0.000 0.954 78 D HN 0.194 nan 8.370 nan 0.000 0.455 79 M N 0.838 120.408 119.600 -0.050 0.000 2.159 79 M HA -0.056 4.424 4.480 0.000 0.000 0.263 79 M C 2.018 178.306 176.300 -0.020 0.000 1.063 79 M CA 1.001 56.275 55.300 -0.044 0.000 1.110 79 M CB -0.393 32.163 32.600 -0.074 0.000 1.374 79 M HN 0.021 nan 8.290 nan 0.000 0.411 80 A N 0.025 122.832 122.820 -0.021 0.000 1.908 80 A HA -0.157 4.163 4.320 0.000 0.000 0.218 80 A C 2.057 179.678 177.584 0.062 0.000 1.181 80 A CA 1.609 53.683 52.037 0.063 0.000 0.627 80 A CB -0.945 18.156 19.000 0.168 0.000 0.818 80 A HN 0.470 nan 8.150 nan 0.000 0.445 81 I N -0.273 120.323 120.570 0.045 0.000 2.394 81 I HA -0.188 3.982 4.170 0.000 0.000 0.251 81 I C 2.265 178.397 176.117 0.025 0.000 1.136 81 I CA 1.500 62.822 61.300 0.037 0.000 1.425 81 I CB -1.270 36.747 38.000 0.028 0.000 1.079 81 I HN 0.489 nan 8.210 nan 0.000 0.425 82 E N 0.473 120.682 120.200 0.017 0.000 2.076 82 E HA -0.101 4.249 4.350 0.000 0.000 0.190 82 E C 2.338 178.948 176.600 0.015 0.000 0.979 82 E CA 1.025 57.433 56.400 0.012 0.000 0.807 82 E CB 0.065 29.767 29.700 0.004 0.000 0.761 82 E HN 0.271 nan 8.360 nan 0.000 0.454 83 S N 0.948 116.660 115.700 0.020 0.000 2.365 83 S HA -0.266 4.204 4.470 0.000 0.000 0.225 83 S C 1.842 176.457 174.600 0.025 0.000 1.039 83 S CA 1.291 59.505 58.200 0.024 0.000 1.033 83 S CB -0.260 62.960 63.200 0.033 0.000 0.887 83 S HN 0.289 nan 8.310 nan 0.000 0.447 84 E N 0.759 120.978 120.200 0.031 0.000 2.048 84 E HA -0.259 4.091 4.350 0.000 0.000 0.202 84 E C 1.991 178.603 176.600 0.021 0.000 1.021 84 E CA 1.702 58.119 56.400 0.029 0.000 0.825 84 E CB -0.167 29.553 29.700 0.034 0.000 0.756 84 E HN 0.592 nan 8.360 nan 0.000 0.454 85 E N 0.170 120.381 120.200 0.018 0.000 2.160 85 E HA -0.133 4.217 4.350 0.000 0.000 0.195 85 E C 0.157 176.764 176.600 0.012 0.000 0.991 85 E CA 0.964 57.373 56.400 0.013 0.000 0.810 85 E CB 0.030 29.736 29.700 0.011 0.000 0.742 85 E HN 0.235 nan 8.360 nan 0.000 0.466 86 E N 0.000 120.207 120.200 0.012 0.000 2.725 86 E HA 0.000 4.350 4.350 0.000 0.000 0.291 86 E CA 0.000 56.407 56.400 0.011 0.000 0.976 86 E CB 0.000 29.706 29.700 0.010 0.000 0.812 86 E HN 0.000 nan 8.360 nan 0.000 0.440