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 2pg1_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDAVDC ATQALEKYNI EKDIAAYIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETRHFI YFYLGQVAIL LFKSG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.638 176.600 0.064 0.000 0.988 5 K CA 0.000 56.310 56.287 0.039 0.000 0.838 5 K CB 0.000 32.514 32.500 0.024 0.000 1.064 6 A N 1.219 124.091 122.820 0.087 0.000 2.290 6 A HA 0.812 5.133 4.320 0.001 0.000 0.310 6 A C -0.322 177.344 177.584 0.137 0.000 1.202 6 A CA -0.542 51.582 52.037 0.145 0.000 0.837 6 A CB 0.950 20.051 19.000 0.170 0.000 1.139 6 A HN 1.367 nan 8.150 nan 0.000 0.509 7 V N 4.772 124.795 119.914 0.180 0.000 2.380 7 V HA 0.204 4.324 4.120 0.001 0.000 0.286 7 V C -0.563 175.667 176.094 0.226 0.000 1.015 7 V CA -0.487 61.910 62.300 0.161 0.000 0.834 7 V CB 1.196 33.087 31.823 0.114 0.000 1.009 7 V HN 0.719 nan 8.190 nan 0.000 0.428 8 I N 4.685 125.364 120.570 0.181 0.000 2.372 8 I HA 0.184 4.354 4.170 0.001 0.000 0.298 8 I C 1.235 177.465 176.117 0.189 0.000 1.137 8 I CA 0.109 61.520 61.300 0.184 0.000 1.314 8 I CB 0.339 38.401 38.000 0.105 0.000 1.444 8 I HN 0.623 nan 8.210 nan 0.000 0.541 9 K N 5.666 126.206 120.400 0.233 0.000 1.991 9 K HA -0.061 4.260 4.320 0.001 0.000 0.207 9 K C 0.622 177.389 176.600 0.278 0.000 1.045 9 K CA 1.436 57.888 56.287 0.276 0.000 0.937 9 K CB 0.181 32.927 32.500 0.410 0.000 0.720 9 K HN 0.511 nan 8.250 nan 0.000 0.438 10 N N -0.080 118.831 118.700 0.352 0.000 2.480 10 N HA 0.447 5.187 4.740 0.001 0.000 0.289 10 N C -2.100 173.665 175.510 0.425 0.000 1.073 10 N CA -0.225 53.046 53.050 0.367 0.000 0.885 10 N CB 1.818 40.564 38.487 0.432 0.000 1.421 10 N HN 0.296 nan 8.380 nan 0.000 0.503 11 A N 2.152 125.156 122.820 0.306 0.000 2.469 11 A HA 0.643 4.963 4.320 0.001 0.000 0.299 11 A C -1.316 176.420 177.584 0.254 0.000 1.098 11 A CA -0.534 51.680 52.037 0.296 0.000 0.737 11 A CB 1.487 20.579 19.000 0.154 0.000 1.312 11 A HN 0.562 nan 8.150 nan 0.000 0.414 12 D N 0.493 121.056 120.400 0.271 0.000 2.823 12 D HA 0.464 5.104 4.640 0.001 0.000 0.255 12 D C -0.754 175.634 176.300 0.147 0.000 1.257 12 D CA 0.108 54.221 54.000 0.188 0.000 0.803 12 D CB -0.157 40.764 40.800 0.202 0.000 1.384 12 D HN 0.781 nan 8.370 nan 0.000 0.541 13 M N -0.741 118.911 119.600 0.088 0.000 2.790 13 M HA 0.443 4.923 4.480 0.001 0.000 0.272 13 M C -0.828 175.477 176.300 0.009 0.000 1.168 13 M CA -0.975 54.348 55.300 0.039 0.000 0.829 13 M CB 1.444 34.095 32.600 0.085 0.000 1.675 13 M HN -0.141 nan 8.290 nan 0.000 0.505 14 S N 0.946 116.636 115.700 -0.017 0.000 2.643 14 S HA -0.053 4.418 4.470 0.001 0.000 0.310 14 S C 1.015 175.610 174.600 -0.009 0.000 1.253 14 S CA 0.517 58.711 58.200 -0.011 0.000 1.047 14 S CB 0.296 63.489 63.200 -0.012 0.000 0.767 14 S HN 0.823 nan 8.310 nan 0.000 0.498 15 E N 2.919 123.118 120.200 -0.001 0.000 2.118 15 E HA -0.187 4.163 4.350 0.001 0.000 0.195 15 E C 1.884 178.477 176.600 -0.011 0.000 0.992 15 E CA 1.407 57.805 56.400 -0.004 0.000 0.804 15 E CB -0.185 29.517 29.700 0.003 0.000 0.741 15 E HN 0.920 nan 8.360 nan 0.000 0.458 16 E N 0.490 120.689 120.200 -0.002 0.000 2.072 16 E HA -0.162 4.188 4.350 0.001 0.000 0.191 16 E C 2.135 178.730 176.600 -0.008 0.000 0.985 16 E CA 0.733 57.136 56.400 0.005 0.000 0.801 16 E CB -0.090 29.626 29.700 0.026 0.000 0.750 16 E HN 0.167 nan 8.360 nan 0.000 0.452 17 M N 0.417 119.994 119.600 -0.037 0.000 2.229 17 M HA -0.189 4.291 4.480 0.001 0.000 0.264 17 M C 2.145 178.408 176.300 -0.061 0.000 1.063 17 M CA 1.391 56.619 55.300 -0.119 0.000 1.114 17 M CB 0.109 32.583 32.600 -0.210 0.000 1.387 17 M HN 0.132 nan 8.290 nan 0.000 0.420 18 Q N -0.460 119.303 119.800 -0.063 0.000 2.046 18 Q HA -0.263 4.078 4.340 0.001 0.000 0.200 18 Q C 2.044 177.952 176.000 -0.154 0.000 0.975 18 Q CA 1.672 57.400 55.803 -0.124 0.000 0.836 18 Q CB -0.281 28.396 28.738 -0.102 0.000 0.896 18 Q HN 0.478 nan 8.270 nan 0.000 0.428 19 Q N 1.508 121.259 119.800 -0.082 0.000 2.061 19 Q HA -0.222 4.118 4.340 0.001 0.000 0.204 19 Q C 1.375 177.356 176.000 -0.032 0.000 0.984 19 Q CA 2.112 57.880 55.803 -0.059 0.000 0.846 19 Q CB -0.458 28.268 28.738 -0.021 0.000 0.902 19 Q HN 0.302 nan 8.270 nan 0.000 0.421 20 D N -0.932 119.472 120.400 0.005 0.000 2.133 20 D HA -0.195 4.446 4.640 0.001 0.000 0.195 20 D C 1.553 177.943 176.300 0.150 0.000 0.997 20 D CA 1.716 55.754 54.000 0.064 0.000 0.840 20 D CB -0.305 40.522 40.800 0.045 0.000 0.947 20 D HN 0.413 nan 8.370 nan 0.000 0.452 21 A N -0.317 122.572 122.820 0.115 0.000 1.845 21 A HA -0.137 4.183 4.320 0.001 0.000 0.215 21 A C 2.522 180.039 177.584 -0.112 0.000 1.195 21 A CA 1.794 53.820 52.037 -0.019 0.000 0.616 21 A CB -0.995 17.791 19.000 -0.357 0.000 0.832 21 A HN 0.172 nan 8.150 nan 0.000 0.443 22 V N 0.751 120.482 119.914 -0.305 0.000 2.324 22 V HA -0.328 3.792 4.120 0.001 0.000 0.250 22 V C 2.182 178.344 176.094 0.113 0.000 1.060 22 V CA 2.579 64.836 62.300 -0.071 0.000 1.042 22 V CB -1.188 30.574 31.823 -0.101 0.000 0.650 22 V HN 0.557 nan 8.190 nan 0.000 0.450 23 D N -0.599 119.845 120.400 0.073 0.000 2.088 23 D HA -0.215 4.425 4.640 0.001 0.000 0.191 23 D C 2.199 178.591 176.300 0.154 0.000 0.992 23 D CA 1.915 55.975 54.000 0.099 0.000 0.831 23 D CB -0.729 40.119 40.800 0.081 0.000 0.973 23 D HN 0.473 nan 8.370 nan 0.000 0.447 24 C N 0.781 120.198 119.300 0.195 0.000 2.396 24 C HA -0.189 4.272 4.460 0.001 0.000 0.277 24 C C 2.796 177.973 174.990 0.311 0.000 1.231 24 C CA 1.569 60.761 59.018 0.291 0.000 1.775 24 C CB -1.240 26.671 27.740 0.286 0.000 2.036 24 C HN 0.342 nan 8.230 nan 0.000 0.484 25 A N -0.500 122.475 122.820 0.258 0.000 1.877 25 A HA -0.121 4.199 4.320 0.001 0.000 0.216 25 A C 2.303 179.974 177.584 0.146 0.000 1.186 25 A CA 2.592 54.769 52.037 0.234 0.000 0.620 25 A CB -1.403 17.811 19.000 0.357 0.000 0.822 25 A HN 0.627 nan 8.150 nan 0.000 0.443 26 T N 0.045 114.683 114.554 0.139 0.000 2.607 26 T HA -0.234 4.116 4.350 0.001 0.000 0.267 26 T C 2.094 176.805 174.700 0.020 0.000 1.049 26 T CA 1.826 63.970 62.100 0.073 0.000 1.162 26 T CB -0.371 68.541 68.868 0.073 0.000 0.863 26 T HN 0.576 nan 8.240 nan 0.000 0.424 27 Q N 0.284 120.102 119.800 0.030 0.000 2.112 27 Q HA -0.135 4.205 4.340 0.001 0.000 0.206 27 Q C 2.719 178.564 176.000 -0.258 0.000 0.987 27 Q CA 1.493 57.254 55.803 -0.070 0.000 0.858 27 Q CB -0.360 28.391 28.738 0.021 0.000 0.905 27 Q HN 0.583 nan 8.270 nan 0.000 0.420 28 A N 0.873 123.562 122.820 -0.219 0.000 1.883 28 A HA -0.188 4.132 4.320 0.001 0.000 0.217 28 A C 2.024 179.551 177.584 -0.096 0.000 1.186 28 A CA 1.196 53.077 52.037 -0.261 0.000 0.624 28 A CB -0.815 18.253 19.000 0.114 0.000 0.822 28 A HN 0.348 nan 8.150 nan 0.000 0.444 29 L N -0.025 121.174 121.223 -0.039 0.000 2.261 29 L HA -0.174 4.167 4.340 0.001 0.000 0.216 29 L C 1.882 178.704 176.870 -0.079 0.000 1.114 29 L CA 1.593 56.416 54.840 -0.029 0.000 0.777 29 L CB -0.335 41.717 42.059 -0.011 0.000 0.910 29 L HN 0.721 nan 8.230 nan 0.000 0.440 30 E N -1.325 118.792 120.200 -0.138 0.000 2.585 30 E HA 0.052 4.402 4.350 0.001 0.000 0.206 30 E C 0.733 177.171 176.600 -0.270 0.000 1.007 30 E CA -0.143 56.162 56.400 -0.157 0.000 1.028 30 E CB 0.441 30.073 29.700 -0.113 0.000 1.087 30 E HN 0.372 nan 8.360 nan 0.000 0.455 31 K N -0.282 119.856 120.400 -0.436 0.000 2.548 31 K HA 0.179 4.499 4.320 0.001 0.000 0.209 31 K C -0.653 175.305 176.600 -1.070 0.000 1.420 31 K CA 0.199 56.003 56.287 -0.805 0.000 0.985 31 K CB 0.860 32.674 32.500 -1.144 0.000 1.249 31 K HN 0.006 nan 8.250 nan 0.000 0.557 32 Y N -0.173 120.063 120.300 -0.107 0.000 2.545 32 Y HA 0.336 4.886 4.550 0.001 0.000 0.348 32 Y C 0.586 176.458 175.900 -0.047 0.000 1.002 32 Y CA -1.194 56.868 58.100 -0.063 0.000 1.039 32 Y CB 1.099 39.528 38.460 -0.052 0.000 1.271 32 Y HN -0.170 nan 8.280 nan 0.000 0.467 33 N N 0.445 119.218 118.700 0.121 0.000 2.332 33 N HA 0.198 4.938 4.740 0.001 0.000 0.190 33 N C -0.205 175.344 175.510 0.065 0.000 1.117 33 N CA 0.376 53.463 53.050 0.061 0.000 0.883 33 N CB 1.020 39.527 38.487 0.034 0.000 1.089 33 N HN 0.522 nan 8.380 nan 0.000 0.480 34 I N 2.151 122.771 120.570 0.083 0.000 2.396 34 I HA 0.041 4.211 4.170 0.001 0.000 0.289 34 I C 1.293 177.430 176.117 0.032 0.000 1.056 34 I CA -0.144 61.184 61.300 0.046 0.000 1.365 34 I CB 0.993 39.012 38.000 0.032 0.000 1.407 34 I HN -0.028 nan 8.210 nan 0.000 0.509 35 E N 5.249 125.460 120.200 0.018 0.000 2.070 35 E HA -0.290 4.061 4.350 0.001 0.000 0.197 35 E C 1.963 178.550 176.600 -0.021 0.000 1.004 35 E CA 1.370 57.772 56.400 0.004 0.000 0.805 35 E CB -0.078 29.622 29.700 -0.001 0.000 0.744 35 E HN 0.564 nan 8.360 nan 0.000 0.451 36 K N 0.888 121.269 120.400 -0.031 0.000 2.089 36 K HA -0.263 4.057 4.320 0.001 0.000 0.210 36 K C 1.410 177.964 176.600 -0.075 0.000 1.048 36 K CA 2.031 58.288 56.287 -0.049 0.000 0.926 36 K CB -0.059 32.416 32.500 -0.041 0.000 0.714 36 K HN 0.069 nan 8.250 nan 0.000 0.448 37 D N 0.579 120.919 120.400 -0.099 0.000 2.234 37 D HA -0.086 4.554 4.640 0.001 0.000 0.205 37 D C 2.029 178.187 176.300 -0.235 0.000 0.962 37 D CA 0.568 54.424 54.000 -0.240 0.000 0.855 37 D CB 0.016 40.607 40.800 -0.348 0.000 0.951 37 D HN 0.224 nan 8.370 nan 0.000 0.500 38 I N 1.672 122.207 120.570 -0.057 0.000 2.142 38 I HA -0.232 3.939 4.170 0.001 0.000 0.240 38 I C 2.581 178.723 176.117 0.041 0.000 1.078 38 I CA 0.756 62.085 61.300 0.049 0.000 1.343 38 I CB -1.289 36.742 38.000 0.052 0.000 1.046 38 I HN -0.113 nan 8.210 nan 0.000 0.405 39 A N 1.270 124.083 122.820 -0.011 0.000 1.859 39 A HA -0.233 4.088 4.320 0.001 0.000 0.217 39 A C 2.635 180.208 177.584 -0.019 0.000 1.198 39 A CA 2.787 54.810 52.037 -0.022 0.000 0.629 39 A CB -1.157 17.815 19.000 -0.047 0.000 0.830 39 A HN 0.441 nan 8.150 nan 0.000 0.446 40 A N -1.525 121.268 122.820 -0.046 0.000 1.915 40 A HA -0.265 4.055 4.320 0.001 0.000 0.220 40 A C 2.169 179.737 177.584 -0.026 0.000 1.198 40 A CA 2.190 54.194 52.037 -0.055 0.000 0.647 40 A CB -1.089 17.851 19.000 -0.101 0.000 0.825 40 A HN 0.859 nan 8.150 nan 0.000 0.456 41 Y N 0.405 120.631 120.300 -0.123 0.000 2.097 41 Y HA -0.242 4.309 4.550 0.001 0.000 0.282 41 Y C 2.104 178.008 175.900 0.008 0.000 1.152 41 Y CA 2.030 60.111 58.100 -0.032 0.000 1.136 41 Y CB -0.321 38.182 38.460 0.071 0.000 0.975 41 Y HN 0.313 nan 8.280 nan 0.000 0.498 42 I N 0.197 120.818 120.570 0.084 0.000 2.113 42 I HA -0.318 3.852 4.170 0.001 0.000 0.238 42 I C 2.613 178.651 176.117 -0.132 0.000 1.070 42 I CA 1.702 62.985 61.300 -0.028 0.000 1.332 42 I CB -0.609 37.373 38.000 -0.031 0.000 1.044 42 I HN 0.107 nan 8.210 nan 0.000 0.402 43 K N 1.966 122.301 120.400 -0.110 0.000 2.113 43 K HA -0.226 4.094 4.320 0.001 0.000 0.208 43 K C 1.925 178.499 176.600 -0.043 0.000 1.047 43 K CA 1.788 58.025 56.287 -0.083 0.000 0.928 43 K CB -0.136 32.340 32.500 -0.040 0.000 0.716 43 K HN 0.341 nan 8.250 nan 0.000 0.446 44 K N 0.285 120.640 120.400 -0.076 0.000 2.155 44 K HA -0.064 4.256 4.320 0.001 0.000 0.203 44 K C 2.059 178.605 176.600 -0.089 0.000 1.052 44 K CA 0.925 57.165 56.287 -0.078 0.000 0.948 44 K CB 0.068 32.501 32.500 -0.111 0.000 0.728 44 K HN 0.239 nan 8.250 nan 0.000 0.448 45 E N 0.020 120.150 120.200 -0.116 0.000 2.107 45 E HA -0.108 4.242 4.350 0.001 0.000 0.191 45 E C 1.665 178.255 176.600 -0.016 0.000 0.982 45 E CA 0.947 57.294 56.400 -0.088 0.000 0.809 45 E CB 0.008 29.662 29.700 -0.076 0.000 0.756 45 E HN 0.229 nan 8.360 nan 0.000 0.459 46 F N 1.342 121.112 119.950 -0.300 0.000 2.456 46 F HA -0.050 4.478 4.527 0.001 0.000 0.298 46 F C 1.877 177.567 175.800 -0.185 0.000 1.104 46 F CA 0.675 58.403 58.000 -0.455 0.000 1.435 46 F CB 0.033 38.224 39.000 -1.348 0.000 1.078 46 F HN -0.106 nan 8.300 nan 0.000 0.546 47 D N -0.346 120.127 120.400 0.122 0.000 2.234 47 D HA -0.096 4.545 4.640 0.001 0.000 0.205 47 D C 2.202 178.552 176.300 0.083 0.000 0.962 47 D CA 0.787 54.915 54.000 0.213 0.000 0.855 47 D CB -0.016 40.861 40.800 0.128 0.000 0.951 47 D HN 0.204 nan 8.370 nan 0.000 0.500 48 K N 0.671 121.067 120.400 -0.008 0.000 2.029 48 K HA -0.029 4.291 4.320 0.001 0.000 0.205 48 K C 1.888 178.404 176.600 -0.140 0.000 1.042 48 K CA 0.712 56.959 56.287 -0.068 0.000 0.949 48 K CB 0.183 32.628 32.500 -0.092 0.000 0.740 48 K HN -0.147 nan 8.250 nan 0.000 0.442 49 K N -0.911 119.334 120.400 -0.259 0.000 2.418 49 K HA -0.055 4.266 4.320 0.001 0.000 0.195 49 K C 0.163 176.307 176.600 -0.761 0.000 1.035 49 K CA 0.820 56.787 56.287 -0.533 0.000 1.003 49 K CB 0.327 32.395 32.500 -0.719 0.000 0.793 49 K HN 0.222 nan 8.250 nan 0.000 0.494 50 Y N 0.568 120.799 120.300 -0.114 0.000 2.738 50 Y HA 0.256 4.806 4.550 0.000 0.000 0.249 50 Y C -0.721 175.290 175.900 0.185 0.000 1.157 50 Y CA -1.015 57.106 58.100 0.035 0.000 1.189 50 Y CB 0.582 39.063 38.460 0.035 0.000 1.262 50 Y HN -0.020 nan 8.280 nan 0.000 0.554 51 N N -0.527 118.297 118.700 0.207 0.000 4.753 51 N HA -0.130 4.610 4.740 0.001 0.000 0.349 51 N C -3.089 172.542 175.510 0.202 0.000 1.769 51 N CA 0.037 53.174 53.050 0.146 0.000 2.863 51 N CB -0.607 37.927 38.487 0.078 0.000 0.423 51 N HN 0.025 nan 8.380 nan 0.000 0.781 52 P HA 0.212 nan 4.420 nan 0.000 0.274 52 P C -0.358 176.863 177.300 -0.132 0.000 1.256 52 P CA 0.188 63.305 63.100 0.027 0.000 0.795 52 P CB 0.523 32.223 31.700 -0.000 0.000 1.038 53 T N 1.084 115.473 114.554 -0.274 0.000 2.791 53 T HA 0.326 4.676 4.350 0.001 0.000 0.288 53 T C -0.923 173.410 174.700 -0.610 0.000 0.999 53 T CA -0.217 61.709 62.100 -0.290 0.000 0.952 53 T CB 0.017 68.759 68.868 -0.209 0.000 0.938 53 T HN 0.255 nan 8.240 nan 0.000 0.444 54 W N 2.333 123.353 121.300 -0.467 0.000 2.436 54 W HA 0.516 5.176 4.660 0.001 0.000 0.347 54 W C 0.465 176.473 176.519 -0.852 0.000 1.136 54 W CA -0.575 56.434 57.345 -0.559 0.000 1.286 54 W CB 0.856 30.186 29.460 -0.216 0.000 1.253 54 W HN 0.530 nan 8.180 nan 0.000 0.617 55 H N 1.334 120.299 119.070 -0.176 0.000 2.759 55 H HA 0.403 4.960 4.556 0.000 0.000 0.354 55 H C -0.996 174.186 175.328 -0.243 0.000 1.074 55 H CA -1.071 54.777 56.048 -0.335 0.000 1.226 55 H CB 1.604 30.934 29.762 -0.721 0.000 1.648 55 H HN 0.395 nan 8.280 nan 0.000 0.529 56 C N 5.166 124.459 119.300 -0.012 0.000 2.498 56 C HA 0.611 5.071 4.460 0.001 0.000 0.316 56 C C -1.036 173.942 174.990 -0.020 0.000 1.209 56 C CA -0.476 58.533 59.018 -0.015 0.000 1.518 56 C CB -0.013 27.692 27.740 -0.058 0.000 2.147 56 C HN 0.640 nan 8.230 nan 0.000 0.483 57 I N 6.678 127.233 120.570 -0.026 0.000 2.439 57 I HA 0.380 4.551 4.170 0.001 0.000 0.285 57 I C -0.410 175.609 176.117 -0.163 0.000 1.021 57 I CA -0.469 60.731 61.300 -0.167 0.000 1.091 57 I CB 1.346 39.157 38.000 -0.316 0.000 1.242 57 I HN 0.327 nan 8.210 nan 0.000 0.439 58 V N 5.812 125.635 119.914 -0.152 0.000 2.350 58 V HA 0.893 5.014 4.120 0.001 0.000 0.285 58 V C 0.495 176.583 176.094 -0.011 0.000 1.014 58 V CA -0.191 62.077 62.300 -0.053 0.000 0.831 58 V CB 1.320 33.120 31.823 -0.038 0.000 1.000 58 V HN 0.975 nan 8.190 nan 0.000 0.433 59 G N 3.894 112.817 108.800 0.205 0.000 2.721 59 G HA2 0.590 4.551 3.960 0.001 0.000 0.296 59 G HA3 0.590 4.551 3.960 0.001 0.000 0.296 59 G C -0.303 174.798 174.900 0.334 0.000 1.383 59 G CA -0.623 44.650 45.100 0.287 0.000 0.788 59 G HN 0.437 nan 8.290 nan 0.000 0.500 60 R N -0.573 120.084 120.500 0.261 0.000 2.476 60 R HA 0.293 4.633 4.340 0.001 0.000 0.276 60 R C 0.096 176.480 176.300 0.140 0.000 0.941 60 R CA -0.055 56.143 56.100 0.162 0.000 1.088 60 R CB 0.659 31.020 30.300 0.102 0.000 1.216 60 R HN 0.419 nan 8.270 nan 0.000 0.533 61 N N 0.855 119.685 118.700 0.218 0.000 2.875 61 N HA 0.086 4.826 4.740 0.001 0.000 0.253 61 N C -1.753 173.918 175.510 0.268 0.000 1.296 61 N CA -0.224 52.911 53.050 0.143 0.000 0.816 61 N CB 0.905 39.459 38.487 0.110 0.000 1.504 61 N HN -0.013 nan 8.380 nan 0.000 0.582 62 F N -0.086 119.914 119.950 0.084 0.000 2.725 62 F HA 0.729 5.256 4.527 0.000 0.000 0.309 62 F C -0.841 174.996 175.800 0.061 0.000 1.132 62 F CA -0.815 57.224 58.000 0.065 0.000 0.957 62 F CB 0.738 39.773 39.000 0.059 0.000 1.286 62 F HN 0.176 nan 8.300 nan 0.000 0.440 63 G N 0.437 109.381 108.800 0.239 0.000 2.481 63 G HA2 0.746 4.706 3.960 0.001 0.000 0.315 63 G HA3 0.746 4.706 3.960 0.001 0.000 0.315 63 G C -1.564 173.464 174.900 0.213 0.000 1.231 63 G CA -0.526 44.644 45.100 0.115 0.000 0.968 63 G HN 1.498 nan 8.290 nan 0.000 0.482 64 S N -0.733 115.050 115.700 0.140 0.000 2.625 64 S HA 0.717 5.187 4.470 0.001 0.000 0.271 64 S C -1.967 172.736 174.600 0.171 0.000 1.161 64 S CA -0.827 57.467 58.200 0.157 0.000 0.820 64 S CB 2.166 65.473 63.200 0.179 0.000 1.137 64 S HN 1.281 nan 8.310 nan 0.000 0.470 65 Y N 1.226 121.512 120.300 -0.025 0.000 2.325 65 Y HA 0.528 5.079 4.550 0.001 0.000 0.336 65 Y C -0.923 174.929 175.900 -0.080 0.000 1.130 65 Y CA -0.684 57.383 58.100 -0.055 0.000 1.264 65 Y CB 1.040 39.477 38.460 -0.038 0.000 1.128 65 Y HN 1.066 nan 8.280 nan 0.000 0.469 66 V N 1.100 120.816 119.914 -0.330 0.000 3.113 66 V HA 0.872 4.992 4.120 0.001 0.000 0.316 66 V C -0.435 175.385 176.094 -0.456 0.000 1.125 66 V CA -0.702 61.342 62.300 -0.427 0.000 1.026 66 V CB 1.933 33.314 31.823 -0.736 0.000 1.080 66 V HN 0.549 nan 8.190 nan 0.000 0.444 67 T N 2.346 116.714 114.554 -0.309 0.000 2.888 67 T HA 0.821 5.171 4.350 0.001 0.000 0.284 67 T C -0.762 173.948 174.700 0.016 0.000 1.017 67 T CA -0.075 61.905 62.100 -0.200 0.000 1.022 67 T CB 1.007 69.784 68.868 -0.152 0.000 1.013 67 T HN 1.346 nan 8.240 nan 0.000 0.465 68 H N -1.131 117.927 119.070 -0.021 0.000 2.990 68 H HA 0.634 5.191 4.556 0.001 0.000 0.336 68 H C -1.117 174.264 175.328 0.089 0.000 1.306 68 H CA -1.111 55.029 56.048 0.152 0.000 1.118 68 H CB 0.834 30.783 29.762 0.312 0.000 1.856 68 H HN 0.423 nan 8.280 nan 0.000 0.538 69 E N 0.850 121.183 120.200 0.221 0.000 2.343 69 E HA 0.235 4.585 4.350 0.001 0.000 0.269 69 E C -0.154 176.612 176.600 0.277 0.000 1.047 69 E CA -0.481 56.012 56.400 0.154 0.000 0.874 69 E CB 0.905 30.710 29.700 0.175 0.000 1.033 69 E HN 0.638 nan 8.360 nan 0.000 0.409 70 T N 2.039 116.663 114.554 0.117 0.000 2.908 70 T HA -0.033 4.318 4.350 0.001 0.000 0.325 70 T C 0.680 175.432 174.700 0.087 0.000 1.092 70 T CA -0.105 62.060 62.100 0.109 0.000 1.125 70 T CB 0.224 69.112 68.868 0.033 0.000 1.016 70 T HN 0.659 nan 8.240 nan 0.000 0.550 71 R N -0.802 119.731 120.500 0.055 0.000 4.010 71 R HA -0.193 4.148 4.340 0.001 0.000 0.409 71 R C -0.471 175.675 176.300 -0.257 0.000 1.120 71 R CA 1.482 57.507 56.100 -0.125 0.000 1.244 71 R CB -2.081 28.061 30.300 -0.263 0.000 1.799 71 R HN 0.814 nan 8.270 nan 0.000 0.559 72 H N -1.393 117.841 119.070 0.274 0.000 2.386 72 H HA 0.420 4.976 4.556 0.000 0.000 0.232 72 H C -1.010 174.489 175.328 0.285 0.000 1.416 72 H CA -0.397 55.810 56.048 0.266 0.000 1.285 72 H CB 0.450 30.207 29.762 -0.009 0.000 1.625 72 H HN 0.153 nan 8.280 nan 0.000 0.521 73 F N 1.416 121.433 119.950 0.112 0.000 2.678 73 F HA 0.602 5.130 4.527 0.000 0.000 0.308 73 F C -2.222 173.615 175.800 0.062 0.000 1.118 73 F CA -1.154 56.811 58.000 -0.059 0.000 0.959 73 F CB 1.624 40.125 39.000 -0.831 0.000 1.305 73 F HN 0.159 nan 8.300 nan 0.000 0.443 74 I N 4.864 125.044 120.570 -0.649 0.000 2.739 74 I HA 0.310 4.480 4.170 0.001 0.000 0.288 74 I C -2.588 173.357 176.117 -0.287 0.000 1.582 74 I CA -0.478 60.674 61.300 -0.246 0.000 1.035 74 I CB 1.890 39.841 38.000 -0.083 0.000 1.432 74 I HN 0.699 nan 8.210 nan 0.000 0.444 75 Y N 9.384 129.615 120.300 -0.115 0.000 2.594 75 Y HA 0.549 5.099 4.550 0.000 0.000 0.338 75 Y C -1.615 174.338 175.900 0.087 0.000 1.019 75 Y CA -1.236 56.834 58.100 -0.050 0.000 1.306 75 Y CB 0.719 39.176 38.460 -0.006 0.000 1.094 75 Y HN 0.385 nan 8.280 nan 0.000 0.534 76 F N 2.694 122.382 119.950 -0.437 0.000 2.522 76 F HA 0.742 5.269 4.527 0.001 0.000 0.324 76 F C -1.924 173.581 175.800 -0.492 0.000 1.077 76 F CA -2.166 55.620 58.000 -0.357 0.000 0.944 76 F CB 0.585 39.503 39.000 -0.137 0.000 1.175 76 F HN 0.137 nan 8.300 nan 0.000 0.468 77 Y N 2.487 122.592 120.300 -0.325 0.000 2.334 77 Y HA 0.587 5.137 4.550 0.001 0.000 0.328 77 Y C -0.231 175.535 175.900 -0.222 0.000 1.130 77 Y CA -0.891 56.996 58.100 -0.355 0.000 1.163 77 Y CB 1.653 39.976 38.460 -0.229 0.000 1.207 77 Y HN 0.718 nan 8.280 nan 0.000 0.471 78 L N 3.554 124.722 121.223 -0.091 0.000 2.417 78 L HA 0.530 4.870 4.340 0.001 0.000 0.259 78 L C 0.361 177.232 176.870 0.001 0.000 1.023 78 L CA 0.079 54.905 54.840 -0.023 0.000 0.901 78 L CB 0.169 42.184 42.059 -0.073 0.000 1.227 78 L HN 0.981 nan 8.230 nan 0.000 0.454 79 G N 3.135 111.951 108.800 0.025 0.000 2.509 79 G HA2 -0.374 3.586 3.960 0.001 0.000 0.256 79 G HA3 -0.374 3.586 3.960 0.001 0.000 0.256 79 G C 0.256 175.165 174.900 0.014 0.000 1.152 79 G CA 0.497 45.605 45.100 0.012 0.000 0.951 79 G HN 0.579 nan 8.290 nan 0.000 0.559 80 Q N -0.117 119.691 119.800 0.013 0.000 2.398 80 Q HA 0.431 4.772 4.340 0.001 0.000 0.204 80 Q C 1.193 177.230 176.000 0.063 0.000 0.932 80 Q CA 0.857 56.672 55.803 0.020 0.000 0.916 80 Q CB 0.252 28.997 28.738 0.012 0.000 1.024 80 Q HN 0.596 nan 8.270 nan 0.000 0.504 81 V N 1.225 121.164 119.914 0.042 0.000 2.583 81 V HA 0.531 4.652 4.120 0.001 0.000 0.287 81 V C 0.076 176.150 176.094 -0.033 0.000 1.051 81 V CA -0.692 61.623 62.300 0.023 0.000 1.010 81 V CB 0.963 32.775 31.823 -0.019 0.000 0.988 81 V HN 0.241 nan 8.190 nan 0.000 0.478 82 A N 5.761 128.548 122.820 -0.054 0.000 2.304 82 A HA 0.865 5.185 4.320 0.001 0.000 0.323 82 A C -0.863 176.570 177.584 -0.251 0.000 1.195 82 A CA -0.451 51.362 52.037 -0.374 0.000 0.826 82 A CB 0.512 19.268 19.000 -0.406 0.000 1.184 82 A HN 0.665 nan 8.150 nan 0.000 0.496 83 I N 2.466 122.685 120.570 -0.585 0.000 2.418 83 I HA 0.382 4.553 4.170 0.001 0.000 0.287 83 I C -0.703 175.350 176.117 -0.106 0.000 1.008 83 I CA -0.356 60.715 61.300 -0.383 0.000 1.104 83 I CB 1.779 39.322 38.000 -0.763 0.000 1.264 83 I HN 0.502 nan 8.210 nan 0.000 0.438 84 L N 8.262 129.584 121.223 0.165 0.000 2.316 84 L HA 0.703 5.043 4.340 0.001 0.000 0.280 84 L C -1.508 175.454 176.870 0.154 0.000 1.006 84 L CA -0.600 54.399 54.840 0.264 0.000 0.836 84 L CB 1.260 43.550 42.059 0.386 0.000 1.221 84 L HN 0.554 nan 8.230 nan 0.000 0.418 85 L N 7.424 128.696 121.223 0.081 0.000 2.442 85 L HA 0.661 5.001 4.340 0.001 0.000 0.261 85 L C -1.384 175.624 176.870 0.230 0.000 1.000 85 L CA -0.300 54.571 54.840 0.052 0.000 0.882 85 L CB 0.899 42.846 42.059 -0.186 0.000 1.207 85 L HN 0.528 nan 8.230 nan 0.000 0.443 86 F N 1.937 122.005 119.950 0.197 0.000 2.611 86 F HA 0.759 5.286 4.527 0.000 0.000 0.324 86 F C -0.761 175.089 175.800 0.084 0.000 1.061 86 F CA -1.170 56.961 58.000 0.218 0.000 0.954 86 F CB 1.280 40.385 39.000 0.175 0.000 1.301 86 F HN 0.358 nan 8.300 nan 0.000 0.482 87 K N 0.978 121.214 120.400 -0.274 0.000 2.221 87 K HA 0.628 4.948 4.320 0.001 0.000 0.258 87 K C -1.322 175.191 176.600 -0.145 0.000 0.944 87 K CA -0.605 55.198 56.287 -0.807 0.000 0.823 87 K CB 1.551 33.047 32.500 -1.674 0.000 1.113 87 K HN 0.843 nan 8.250 nan 0.000 0.431 88 S N 3.014 118.624 115.700 -0.149 0.000 2.387 88 S HA 0.316 4.787 4.470 0.001 0.000 0.211 88 S C -0.161 174.455 174.600 0.026 0.000 1.055 88 S CA -0.540 57.715 58.200 0.091 0.000 1.133 88 S CB 0.290 63.713 63.200 0.372 0.000 1.235 88 S HN 0.890 nan 8.310 nan 0.000 0.425 89 G N 0.000 108.755 108.800 -0.076 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 89 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925