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 3ld7_1_B DATA FIRST_RESID 40 DATA SEQUENCE DEVVAIISQN GKVIREIPLT GHKGNEQFTI KGKGAQYNLX EVDGERIRIK DATA SEQUENCE EDNSPDQVGV KXGWKSKAGD TIVCLPHKVF VEIKSTQ 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 40 D HA 0.000 nan 4.640 nan 0.000 0.175 40 D C 0.000 176.304 176.300 0.006 0.000 2.045 40 D CA 0.000 54.003 54.000 0.005 0.000 0.868 40 D CB 0.000 40.803 40.800 0.005 0.000 0.688 41 E N 0.917 121.121 120.200 0.007 0.000 2.313 41 E HA 0.665 5.015 4.350 0.001 0.000 0.276 41 E C 0.348 176.953 176.600 0.008 0.000 1.031 41 E CA -0.166 56.239 56.400 0.008 0.000 0.857 41 E CB 1.215 30.920 29.700 0.008 0.000 1.040 41 E HN 0.829 nan 8.360 nan 0.000 0.408 42 V N -1.094 118.826 119.914 0.010 0.000 3.001 42 V HA 0.912 5.033 4.120 0.001 0.000 0.314 42 V C 0.090 176.188 176.094 0.007 0.000 1.099 42 V CA -0.295 62.010 62.300 0.008 0.000 0.989 42 V CB 1.317 33.145 31.823 0.009 0.000 1.040 42 V HN 1.297 nan 8.190 nan 0.000 0.434 43 V N -0.103 119.813 119.914 0.002 0.000 2.789 43 V HA 1.001 5.122 4.120 0.001 0.000 0.311 43 V C 0.126 176.216 176.094 -0.006 0.000 1.073 43 V CA -0.412 61.887 62.300 -0.003 0.000 0.921 43 V CB 1.341 33.161 31.823 -0.005 0.000 1.009 43 V HN 1.902 nan 8.190 nan 0.000 0.426 44 A N 5.807 128.624 122.820 -0.006 0.000 2.269 44 A HA 0.773 5.094 4.320 0.001 0.000 0.302 44 A C -0.263 177.314 177.584 -0.012 0.000 1.266 44 A CA -0.514 51.518 52.037 -0.009 0.000 0.894 44 A CB 0.012 19.021 19.000 0.015 0.000 1.147 44 A HN 0.765 nan 8.150 nan 0.000 0.537 45 I N 4.159 124.713 120.570 -0.027 0.000 2.315 45 I HA 0.298 4.469 4.170 0.001 0.000 0.291 45 I C -0.114 175.993 176.117 -0.017 0.000 1.006 45 I CA -0.221 61.072 61.300 -0.012 0.000 1.265 45 I CB 0.718 38.720 38.000 0.002 0.000 1.387 45 I HN 0.479 nan 8.210 nan 0.000 0.475 46 I N 5.341 125.923 120.570 0.022 0.000 2.354 46 I HA 0.331 4.502 4.170 0.001 0.000 0.292 46 I C 0.203 176.368 176.117 0.079 0.000 0.989 46 I CA -0.157 61.173 61.300 0.050 0.000 1.188 46 I CB 1.582 39.647 38.000 0.110 0.000 1.342 46 I HN 0.489 nan 8.210 nan 0.000 0.457 47 S N 5.336 121.106 115.700 0.116 0.000 2.568 47 S HA 0.497 4.968 4.470 0.001 0.000 0.302 47 S C -0.805 173.876 174.600 0.136 0.000 1.082 47 S CA -0.699 57.582 58.200 0.136 0.000 1.009 47 S CB 2.259 65.574 63.200 0.192 0.000 1.069 47 S HN 0.607 nan 8.310 nan 0.000 0.500 48 Q N 1.657 121.518 119.800 0.103 0.000 2.292 48 Q HA 0.338 4.679 4.340 0.001 0.000 0.270 48 Q C -0.769 175.271 176.000 0.066 0.000 1.024 48 Q CA -0.364 55.493 55.803 0.090 0.000 0.768 48 Q CB 0.653 29.438 28.738 0.080 0.000 1.250 48 Q HN 0.702 nan 8.270 nan 0.000 0.447 49 N N 2.737 121.472 118.700 0.059 0.000 2.721 49 N HA -0.243 4.497 4.740 0.001 0.000 0.249 49 N C 0.394 175.922 175.510 0.029 0.000 1.072 49 N CA 2.068 55.140 53.050 0.036 0.000 0.710 49 N CB -1.197 37.307 38.487 0.029 0.000 0.993 49 N HN 1.105 nan 8.380 nan 0.000 0.547 50 G N -1.181 107.641 108.800 0.037 0.000 2.179 50 G HA2 -0.359 3.601 3.960 0.001 0.000 0.260 50 G HA3 -0.359 3.601 3.960 0.001 0.000 0.260 50 G C -0.032 174.892 174.900 0.040 0.000 0.977 50 G CA 0.762 45.879 45.100 0.028 0.000 0.641 50 G HN 0.786 nan 8.290 nan 0.000 0.533 51 K N 0.866 121.294 120.400 0.047 0.000 2.235 51 K HA 0.597 4.918 4.320 0.001 0.000 0.266 51 K C 0.395 177.027 176.600 0.054 0.000 0.980 51 K CA -0.755 55.557 56.287 0.042 0.000 0.849 51 K CB 1.496 34.016 32.500 0.032 0.000 1.098 51 K HN 0.005 nan 8.250 nan 0.000 0.445 52 V N 7.012 126.956 119.914 0.049 0.000 2.529 52 V HA -0.014 4.107 4.120 0.001 0.000 0.292 52 V C 1.256 177.369 176.094 0.033 0.000 1.028 52 V CA 0.379 62.708 62.300 0.048 0.000 1.074 52 V CB 0.348 32.194 31.823 0.038 0.000 0.958 52 V HN 0.821 nan 8.190 nan 0.000 0.481 53 I N 1.362 121.953 120.570 0.035 0.000 4.312 53 I HA 0.465 4.636 4.170 0.001 0.000 0.324 53 I C 0.674 176.783 176.117 -0.014 0.000 1.298 53 I CA 0.170 61.482 61.300 0.019 0.000 1.231 53 I CB 0.373 38.398 38.000 0.041 0.000 1.152 53 I HN 0.371 nan 8.210 nan 0.000 0.421 54 R N 1.887 122.379 120.500 -0.013 0.000 2.626 54 R HA 0.671 5.012 4.340 0.001 0.000 0.274 54 R C -1.125 175.153 176.300 -0.037 0.000 1.031 54 R CA -0.007 56.055 56.100 -0.064 0.000 0.898 54 R CB 1.724 31.948 30.300 -0.125 0.000 1.222 54 R HN 0.244 nan 8.270 nan 0.000 0.455 55 E N 2.958 123.125 120.200 -0.055 0.000 2.216 55 E HA 0.593 4.944 4.350 0.001 0.000 0.260 55 E C -0.537 176.030 176.600 -0.056 0.000 0.880 55 E CA -0.616 55.762 56.400 -0.038 0.000 0.765 55 E CB 1.341 31.026 29.700 -0.026 0.000 1.174 55 E HN 0.507 nan 8.360 nan 0.000 0.417 56 I N 3.647 124.190 120.570 -0.046 0.000 2.420 56 I HA 0.322 4.493 4.170 0.001 0.000 0.282 56 I C -2.576 173.510 176.117 -0.051 0.000 1.019 56 I CA -2.426 58.834 61.300 -0.067 0.000 1.130 56 I CB 2.346 40.310 38.000 -0.060 0.000 1.262 56 I HN 0.296 nan 8.210 nan 0.000 0.454 57 P HA 0.146 nan 4.420 nan 0.000 0.267 57 P C 0.414 177.700 177.300 -0.022 0.000 1.205 57 P CA 0.079 63.165 63.100 -0.024 0.000 0.765 57 P CB 0.936 32.629 31.700 -0.012 0.000 0.828 58 L N 1.230 122.458 121.223 0.008 0.000 2.200 58 L HA 0.055 4.395 4.340 0.001 0.000 0.200 58 L C 0.815 177.727 176.870 0.071 0.000 1.072 58 L CA 0.797 55.661 54.840 0.040 0.000 0.787 58 L CB -0.673 41.410 42.059 0.039 0.000 0.957 58 L HN 0.283 nan 8.230 nan 0.000 0.459 59 T N 0.911 115.491 114.554 0.043 0.000 2.831 59 T HA 0.254 4.605 4.350 0.001 0.000 0.291 59 T C 1.076 175.806 174.700 0.050 0.000 0.981 59 T CA 0.950 63.073 62.100 0.038 0.000 1.174 59 T CB 0.700 69.581 68.868 0.021 0.000 0.929 59 T HN 0.623 nan 8.240 nan 0.000 0.532 60 G N 1.989 110.816 108.800 0.045 0.000 2.199 60 G HA2 -0.253 3.707 3.960 0.001 0.000 0.254 60 G HA3 -0.253 3.707 3.960 0.001 0.000 0.254 60 G C 0.126 175.067 174.900 0.067 0.000 0.982 60 G CA 0.183 45.307 45.100 0.041 0.000 0.632 60 G HN 0.986 nan 8.290 nan 0.000 0.529 61 H N 1.186 120.254 119.070 -0.003 0.000 2.803 61 H HA 0.398 4.955 4.556 0.001 0.000 0.330 61 H C 1.036 176.360 175.328 -0.006 0.000 1.057 61 H CA 0.690 56.739 56.048 0.002 0.000 1.458 61 H CB 0.534 30.305 29.762 0.014 0.000 1.470 61 H HN 0.328 nan 8.280 nan 0.000 0.560 62 K N 3.204 123.326 120.400 -0.464 0.000 2.380 62 K HA 0.180 4.501 4.320 0.001 0.000 0.198 62 K C 0.999 177.331 176.600 -0.447 0.000 1.070 62 K CA 0.062 56.138 56.287 -0.351 0.000 1.040 62 K CB 1.239 33.634 32.500 -0.174 0.000 0.903 62 K HN 0.616 nan 8.250 nan 0.000 0.549 63 G N 1.118 109.453 108.800 -0.774 0.000 2.531 63 G HA2 0.145 4.106 3.960 0.001 0.000 0.281 63 G HA3 0.145 4.106 3.960 0.001 0.000 0.281 63 G C -1.071 173.736 174.900 -0.155 0.000 1.382 63 G CA -0.446 44.440 45.100 -0.356 0.000 1.045 63 G HN 0.111 nan 8.290 nan 0.000 0.533 64 N N -0.973 117.765 118.700 0.062 0.000 2.448 64 N HA 0.322 5.063 4.740 0.001 0.000 0.279 64 N C -1.187 174.451 175.510 0.213 0.000 1.025 64 N CA -0.454 52.698 53.050 0.169 0.000 0.898 64 N CB 1.812 40.364 38.487 0.109 0.000 1.303 64 N HN 0.449 nan 8.380 nan 0.000 0.495 65 E N 2.904 123.270 120.200 0.277 0.000 2.165 65 E HA 0.263 4.614 4.350 0.001 0.000 0.266 65 E C -1.258 175.492 176.600 0.250 0.000 0.889 65 E CA -0.535 56.014 56.400 0.249 0.000 0.756 65 E CB 0.970 30.814 29.700 0.239 0.000 1.131 65 E HN 0.545 nan 8.360 nan 0.000 0.411 66 Q N 3.626 123.550 119.800 0.207 0.000 2.337 66 Q HA 0.502 4.843 4.340 0.001 0.000 0.266 66 Q C -1.143 174.988 176.000 0.219 0.000 1.023 66 Q CA -0.858 55.020 55.803 0.125 0.000 0.829 66 Q CB 1.748 30.523 28.738 0.061 0.000 1.306 66 Q HN 0.497 nan 8.270 nan 0.000 0.449 67 F N -2.307 117.669 119.950 0.043 0.000 2.654 67 F HA 0.627 5.155 4.527 0.002 0.000 0.308 67 F C -0.929 174.900 175.800 0.049 0.000 1.108 67 F CA -1.002 57.020 58.000 0.036 0.000 0.957 67 F CB 1.366 40.383 39.000 0.027 0.000 1.309 67 F HN 0.160 nan 8.300 nan 0.000 0.446 68 T N 3.424 118.095 114.554 0.195 0.000 2.771 68 T HA 0.573 4.924 4.350 0.001 0.000 0.281 68 T C -0.165 174.658 174.700 0.206 0.000 0.982 68 T CA -0.329 61.849 62.100 0.130 0.000 0.978 68 T CB 0.902 69.825 68.868 0.093 0.000 0.930 68 T HN 0.521 nan 8.240 nan 0.000 0.447 69 I N 3.842 124.515 120.570 0.172 0.000 2.325 69 I HA 0.277 4.447 4.170 0.001 0.000 0.291 69 I C 0.516 176.713 176.117 0.134 0.000 1.019 69 I CA -0.456 60.947 61.300 0.172 0.000 1.302 69 I CB 0.690 38.783 38.000 0.155 0.000 1.401 69 I HN 0.313 nan 8.210 nan 0.000 0.485 70 K N 5.102 125.563 120.400 0.102 0.000 2.213 70 K HA 0.545 4.866 4.320 0.001 0.000 0.270 70 K C 0.286 176.901 176.600 0.024 0.000 1.002 70 K CA -0.430 55.899 56.287 0.070 0.000 0.868 70 K CB 2.068 34.601 32.500 0.055 0.000 1.093 70 K HN 0.768 nan 8.250 nan 0.000 0.454 71 G N 2.011 110.793 108.800 -0.030 0.000 2.857 71 G HA2 0.273 4.233 3.960 0.001 0.000 0.217 71 G HA3 0.273 4.233 3.960 0.001 0.000 0.217 71 G C -0.612 174.253 174.900 -0.058 0.000 1.357 71 G CA -0.650 44.408 45.100 -0.069 0.000 1.033 71 G HN 0.398 nan 8.290 nan 0.000 0.571 72 K N -0.133 120.227 120.400 -0.067 0.000 2.276 72 K HA 0.409 4.730 4.320 0.001 0.000 0.259 72 K C 1.133 177.703 176.600 -0.050 0.000 1.001 72 K CA 0.651 56.912 56.287 -0.043 0.000 0.927 72 K CB 0.542 33.024 32.500 -0.031 0.000 0.969 72 K HN 0.964 nan 8.250 nan 0.000 0.490 73 G N 1.114 109.899 108.800 -0.025 0.000 2.611 73 G HA2 -0.384 3.577 3.960 0.001 0.000 0.301 73 G HA3 -0.384 3.577 3.960 0.001 0.000 0.301 73 G C 0.516 175.410 174.900 -0.010 0.000 1.233 73 G CA 0.379 45.470 45.100 -0.016 0.000 0.993 73 G HN 0.708 nan 8.290 nan 0.000 0.553 74 A N -0.033 122.788 122.820 0.001 0.000 2.387 74 A HA 0.534 4.855 4.320 0.001 0.000 0.234 74 A C 1.034 178.656 177.584 0.063 0.000 1.253 74 A CA 0.979 53.039 52.037 0.038 0.000 0.894 74 A CB -0.014 19.020 19.000 0.057 0.000 0.963 74 A HN 0.637 nan 8.150 nan 0.000 0.508 75 Q N 0.234 119.988 119.800 -0.076 0.000 2.300 75 Q HA 0.372 4.713 4.340 0.001 0.000 0.280 75 Q C -0.696 175.212 176.000 -0.152 0.000 1.033 75 Q CA 0.531 56.135 55.803 -0.331 0.000 0.903 75 Q CB 0.213 28.498 28.738 -0.755 0.000 1.195 75 Q HN 0.690 nan 8.270 nan 0.000 0.386 76 Y N -0.556 119.649 120.300 -0.159 0.000 2.625 76 Y HA 0.575 5.126 4.550 0.001 0.000 0.338 76 Y C -1.416 174.555 175.900 0.118 0.000 1.123 76 Y CA -1.340 56.745 58.100 -0.026 0.000 1.046 76 Y CB 1.654 40.107 38.460 -0.011 0.000 1.299 76 Y HN 0.430 nan 8.280 nan 0.000 0.464 77 N N 2.426 121.177 118.700 0.086 0.000 2.430 77 N HA 0.387 5.128 4.740 0.001 0.000 0.290 77 N C -1.730 173.827 175.510 0.078 0.000 1.063 77 N CA -0.491 52.550 53.050 -0.015 0.000 0.883 77 N CB 3.032 41.514 38.487 -0.009 0.000 1.465 77 N HN 0.723 nan 8.380 nan 0.000 0.493 81 V N 3.804 123.868 119.914 0.250 0.000 2.334 81 V HA 0.374 4.494 4.120 0.001 0.000 0.281 81 V C -0.610 175.699 176.094 0.358 0.000 1.016 81 V CA -0.500 61.982 62.300 0.303 0.000 0.832 81 V CB 1.421 33.352 31.823 0.181 0.000 0.999 81 V HN 0.664 nan 8.190 nan 0.000 0.439 82 D N 4.022 124.613 120.400 0.318 0.000 2.471 82 D HA 0.599 5.240 4.640 0.001 0.000 0.245 82 D C 0.730 177.030 176.300 -0.000 0.000 1.116 82 D CA 1.016 55.095 54.000 0.130 0.000 0.853 82 D CB 1.407 42.212 40.800 0.009 0.000 1.123 82 D HN 0.800 nan 8.370 nan 0.000 0.540 83 G N 3.860 112.661 108.800 0.001 0.000 2.611 83 G HA2 -0.337 3.624 3.960 0.001 0.000 0.301 83 G HA3 -0.337 3.624 3.960 0.001 0.000 0.301 83 G C 0.572 175.554 174.900 0.136 0.000 1.233 83 G CA 0.322 45.395 45.100 -0.045 0.000 0.993 83 G HN 0.607 nan 8.290 nan 0.000 0.553 84 E N 1.515 121.730 120.200 0.025 0.000 2.368 84 E HA 0.212 4.562 4.350 0.001 0.000 0.188 84 E C 0.896 177.515 176.600 0.032 0.000 1.061 84 E CA 0.099 56.529 56.400 0.050 0.000 0.933 84 E CB 0.213 29.920 29.700 0.011 0.000 1.091 84 E HN 0.384 nan 8.360 nan 0.000 0.458 85 R N 0.711 121.224 120.500 0.023 0.000 2.807 85 R HA 0.648 4.989 4.340 0.001 0.000 0.276 85 R C -0.753 175.720 176.300 0.288 0.000 0.979 85 R CA -0.728 55.418 56.100 0.077 0.000 0.928 85 R CB 2.375 32.578 30.300 -0.162 0.000 1.191 85 R HN -0.010 nan 8.270 nan 0.000 0.471 86 I N 1.256 122.058 120.570 0.386 0.000 2.730 86 I HA 0.570 4.740 4.170 0.001 0.000 0.298 86 I C -1.198 175.069 176.117 0.250 0.000 1.089 86 I CA -0.827 60.678 61.300 0.342 0.000 1.041 86 I CB 1.747 39.843 38.000 0.161 0.000 1.235 86 I HN 0.760 nan 8.210 nan 0.000 0.423 87 R N 5.940 126.426 120.500 -0.024 0.000 2.781 87 R HA 0.572 4.913 4.340 0.001 0.000 0.269 87 R C -1.852 174.280 176.300 -0.280 0.000 1.025 87 R CA -0.964 54.962 56.100 -0.290 0.000 0.914 87 R CB 1.239 31.044 30.300 -0.825 0.000 1.236 87 R HN 0.509 nan 8.270 nan 0.000 0.465 88 I N 2.547 122.959 120.570 -0.262 0.000 2.363 88 I HA 0.088 4.259 4.170 0.001 0.000 0.292 88 I C 1.394 177.346 176.117 -0.276 0.000 1.075 88 I CA -0.206 60.952 61.300 -0.237 0.000 1.333 88 I CB 1.244 39.133 38.000 -0.185 0.000 1.415 88 I HN 0.798 nan 8.210 nan 0.000 0.502 89 K N 5.701 125.948 120.400 -0.256 0.000 2.062 89 K HA -0.022 4.298 4.320 0.001 0.000 0.205 89 K C 0.583 177.095 176.600 -0.147 0.000 1.051 89 K CA 1.228 57.377 56.287 -0.230 0.000 0.941 89 K CB 0.388 32.791 32.500 -0.162 0.000 0.719 89 K HN 0.725 nan 8.250 nan 0.000 0.440 90 E N 0.337 120.478 120.200 -0.097 0.000 2.363 90 E HA 0.114 4.465 4.350 0.001 0.000 0.281 90 E C -2.070 174.482 176.600 -0.080 0.000 0.953 90 E CA -0.677 55.695 56.400 -0.047 0.000 0.778 90 E CB 1.571 31.297 29.700 0.043 0.000 1.220 90 E HN 0.287 nan 8.360 nan 0.000 0.431 91 D N 1.404 121.691 120.400 -0.189 0.000 2.665 91 D HA 0.198 4.838 4.640 0.001 0.000 0.287 91 D C -0.450 175.599 176.300 -0.417 0.000 1.266 91 D CA -0.617 53.084 54.000 -0.499 0.000 0.830 91 D CB 0.308 40.873 40.800 -0.392 0.000 1.356 91 D HN 0.399 nan 8.370 nan 0.000 0.437 92 N N -0.610 117.766 118.700 -0.540 0.000 2.320 92 N HA 0.120 4.861 4.740 0.001 0.000 0.237 92 N C -0.439 175.024 175.510 -0.077 0.000 1.129 92 N CA -0.358 52.588 53.050 -0.173 0.000 0.854 92 N CB -0.236 38.246 38.487 -0.009 0.000 1.083 92 N HN 0.483 nan 8.380 nan 0.000 0.504 93 S N 0.336 115.889 115.700 -0.245 0.000 2.568 93 S HA 0.182 4.652 4.470 0.001 0.000 0.282 93 S C -1.170 173.333 174.600 -0.160 0.000 1.338 93 S CA -0.739 57.247 58.200 -0.357 0.000 1.045 93 S CB 1.110 63.956 63.200 -0.590 0.000 0.873 93 S HN 0.109 nan 8.310 nan 0.000 0.516 94 P HA -0.023 nan 4.420 nan 0.000 0.222 94 P C 0.518 177.774 177.300 -0.073 0.000 1.153 94 P CA 1.087 64.150 63.100 -0.062 0.000 0.798 94 P CB -0.073 31.607 31.700 -0.034 0.000 0.796 95 D N -1.708 118.632 120.400 -0.100 0.000 2.392 95 D HA -0.061 4.579 4.640 0.001 0.000 0.206 95 D C 0.838 177.084 176.300 -0.091 0.000 1.046 95 D CA 0.284 54.234 54.000 -0.083 0.000 0.865 95 D CB -0.763 39.992 40.800 -0.075 0.000 0.969 95 D HN -0.106 nan 8.370 nan 0.000 0.509 96 Q N -0.288 119.438 119.800 -0.123 0.000 2.468 96 Q HA -0.163 4.178 4.340 0.001 0.000 0.256 96 Q C 1.507 177.445 176.000 -0.104 0.000 0.984 96 Q CA 0.641 56.371 55.803 -0.120 0.000 1.110 96 Q CB -2.356 26.326 28.738 -0.093 0.000 1.527 96 Q HN 0.369 nan 8.270 nan 0.000 0.535 97 V N -0.810 119.045 119.914 -0.098 0.000 2.307 97 V HA -0.205 3.916 4.120 0.001 0.000 0.245 97 V C 2.320 178.368 176.094 -0.077 0.000 1.045 97 V CA 2.554 64.810 62.300 -0.073 0.000 1.024 97 V CB -0.655 31.134 31.823 -0.058 0.000 0.651 97 V HN 0.584 nan 8.190 nan 0.000 0.449 98 G N -0.466 108.277 108.800 -0.094 0.000 2.402 98 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 98 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 98 G C 1.688 176.517 174.900 -0.118 0.000 1.162 98 G CA 1.126 46.170 45.100 -0.094 0.000 0.777 98 G HN 0.362 nan 8.290 nan 0.000 0.539 99 V N 0.799 120.631 119.914 -0.137 0.000 2.332 99 V HA -0.071 4.050 4.120 0.001 0.000 0.248 99 V C 1.848 177.861 176.094 -0.136 0.000 1.055 99 V CA 1.234 63.442 62.300 -0.153 0.000 1.038 99 V CB -0.335 31.401 31.823 -0.146 0.000 0.651 99 V HN 0.198 nan 8.190 nan 0.000 0.450 103 W N 1.647 122.937 121.300 -0.017 0.000 2.216 103 W HA 0.609 5.269 4.660 -0.000 0.000 0.326 103 W C 0.376 176.886 176.519 -0.015 0.000 1.319 103 W CA -0.132 57.205 57.345 -0.014 0.000 1.213 103 W CB 0.957 30.413 29.460 -0.006 0.000 1.171 103 W HN 0.010 nan 8.180 nan 0.000 0.557 104 K N 1.253 121.808 120.400 0.257 0.000 2.375 104 K HA 0.428 4.748 4.320 0.001 0.000 0.249 104 K C 0.198 176.871 176.600 0.122 0.000 0.942 104 K CA -0.607 55.761 56.287 0.135 0.000 0.806 104 K CB 1.870 34.406 32.500 0.059 0.000 1.227 104 K HN 0.493 nan 8.250 nan 0.000 0.430 105 S N -0.672 115.071 115.700 0.071 0.000 2.551 105 S HA 0.164 4.635 4.470 0.001 0.000 0.276 105 S C -0.009 174.607 174.600 0.026 0.000 1.051 105 S CA -0.467 57.761 58.200 0.047 0.000 1.377 105 S CB 0.483 63.700 63.200 0.029 0.000 1.208 105 S HN 0.310 nan 8.310 nan 0.000 0.656 106 K N 2.308 122.721 120.400 0.023 0.000 2.118 106 K HA 0.774 5.094 4.320 0.001 0.000 0.254 106 K C -0.007 176.600 176.600 0.010 0.000 0.961 106 K CA -0.236 56.059 56.287 0.015 0.000 0.876 106 K CB 1.366 33.875 32.500 0.015 0.000 1.077 106 K HN 0.340 nan 8.250 nan 0.000 0.440 107 A N 0.560 123.385 122.820 0.009 0.000 2.567 107 A HA 0.354 4.675 4.320 0.001 0.000 0.240 107 A C 1.266 178.856 177.584 0.010 0.000 1.053 107 A CA 1.345 53.387 52.037 0.008 0.000 0.755 107 A CB -0.852 18.154 19.000 0.009 0.000 0.978 107 A HN 0.951 nan 8.150 nan 0.000 0.507 108 G N 2.126 110.932 108.800 0.009 0.000 2.234 108 G HA2 -0.196 3.765 3.960 0.001 0.000 0.235 108 G HA3 -0.196 3.765 3.960 0.001 0.000 0.235 108 G C 0.025 174.931 174.900 0.010 0.000 0.997 108 G CA 0.290 45.399 45.100 0.016 0.000 0.623 108 G HN 0.831 nan 8.290 nan 0.000 0.514 109 D N 1.737 122.136 120.400 -0.001 0.000 2.399 109 D HA 0.524 5.165 4.640 0.001 0.000 0.241 109 D C 0.988 177.257 176.300 -0.051 0.000 1.133 109 D CA 1.441 55.436 54.000 -0.009 0.000 0.890 109 D CB 1.225 42.024 40.800 -0.001 0.000 1.201 109 D HN 0.625 nan 8.370 nan 0.000 0.432 110 T N -1.493 113.028 114.554 -0.055 0.000 2.896 110 T HA 0.777 5.127 4.350 0.001 0.000 0.297 110 T C -0.204 174.432 174.700 -0.108 0.000 1.108 110 T CA -0.890 61.121 62.100 -0.148 0.000 1.004 110 T CB 0.996 69.815 68.868 -0.082 0.000 1.159 110 T HN 0.242 nan 8.240 nan 0.000 0.499 111 I N 1.209 121.673 120.570 -0.178 0.000 2.582 111 I HA 0.689 4.859 4.170 0.001 0.000 0.292 111 I C -0.984 175.116 176.117 -0.030 0.000 1.066 111 I CA -1.390 59.858 61.300 -0.086 0.000 1.053 111 I CB 2.271 40.214 38.000 -0.094 0.000 1.241 111 I HN 0.542 nan 8.210 nan 0.000 0.421 112 V N 5.723 125.667 119.914 0.051 0.000 2.709 112 V HA 0.477 4.598 4.120 0.001 0.000 0.308 112 V C -1.305 174.810 176.094 0.035 0.000 1.062 112 V CA -0.375 62.007 62.300 0.136 0.000 0.901 112 V CB 1.970 33.915 31.823 0.204 0.000 1.003 112 V HN 0.937 nan 8.190 nan 0.000 0.425 113 C N 7.390 126.707 119.300 0.029 0.000 2.409 113 C HA 0.433 4.894 4.460 0.001 0.000 0.297 113 C C 1.286 176.262 174.990 -0.022 0.000 1.083 113 C CA -0.485 58.501 59.018 -0.054 0.000 1.515 113 C CB -0.546 27.126 27.740 -0.113 0.000 1.869 113 C HN 1.080 nan 8.230 nan 0.000 0.413 114 L N 5.040 126.247 121.223 -0.027 0.000 2.056 114 L HA 0.046 4.387 4.340 0.001 0.000 0.207 114 L C -0.418 176.454 176.870 0.003 0.000 1.078 114 L CA 1.827 56.664 54.840 -0.006 0.000 0.749 114 L CB -0.663 41.387 42.059 -0.015 0.000 0.901 114 L HN 0.486 nan 8.230 nan 0.000 0.433 115 P HA -0.174 nan 4.420 nan 0.000 0.218 115 P C 0.648 178.063 177.300 0.191 0.000 1.148 115 P CA 1.554 64.673 63.100 0.032 0.000 0.822 115 P CB -0.082 31.589 31.700 -0.047 0.000 0.784 116 H N -1.599 117.459 119.070 -0.020 0.000 2.549 116 H HA 0.242 4.799 4.556 0.001 0.000 0.279 116 H C 0.148 175.481 175.328 0.008 0.000 1.018 116 H CA -0.404 55.636 56.048 -0.013 0.000 1.175 116 H CB 0.028 29.769 29.762 -0.034 0.000 1.485 116 H HN -0.018 nan 8.280 nan 0.000 0.543 117 K N 0.451 120.925 120.400 0.124 0.000 3.069 117 K HA -0.141 4.180 4.320 0.001 0.000 0.267 117 K C -0.864 175.801 176.600 0.109 0.000 1.082 117 K CA 0.144 56.483 56.287 0.085 0.000 0.782 117 K CB -1.564 30.973 32.500 0.060 0.000 1.230 117 K HN 0.049 nan 8.250 nan 0.000 0.488 118 V N 1.171 121.162 119.914 0.128 0.000 2.427 118 V HA 0.608 4.728 4.120 0.001 0.000 0.286 118 V C -0.393 175.827 176.094 0.210 0.000 1.034 118 V CA -0.563 61.823 62.300 0.144 0.000 0.893 118 V CB 1.208 33.096 31.823 0.109 0.000 0.982 118 V HN 0.226 nan 8.190 nan 0.000 0.452 119 F N 4.954 124.919 119.950 0.025 0.000 2.557 119 F HA 0.738 5.265 4.527 0.001 0.000 0.316 119 F C -0.808 175.008 175.800 0.027 0.000 1.141 119 F CA -0.732 57.279 58.000 0.017 0.000 0.922 119 F CB 1.873 40.883 39.000 0.015 0.000 1.194 119 F HN 0.242 nan 8.300 nan 0.000 0.443 120 V N 5.690 125.283 119.914 -0.535 0.000 2.448 120 V HA 0.466 4.587 4.120 0.001 0.000 0.295 120 V C -1.003 174.648 176.094 -0.739 0.000 1.025 120 V CA -0.702 61.328 62.300 -0.449 0.000 0.859 120 V CB 1.673 33.369 31.823 -0.211 0.000 0.988 120 V HN 0.724 nan 8.190 nan 0.000 0.431 121 E N 5.173 125.071 120.200 -0.503 0.000 2.224 121 E HA 0.653 5.003 4.350 0.001 0.000 0.265 121 E C -1.337 175.175 176.600 -0.146 0.000 0.878 121 E CA -0.797 55.388 56.400 -0.359 0.000 0.759 121 E CB 2.498 32.048 29.700 -0.249 0.000 1.164 121 E HN 0.529 nan 8.360 nan 0.000 0.414 122 I N 2.912 123.425 120.570 -0.095 0.000 2.342 122 I HA 0.264 4.435 4.170 0.001 0.000 0.291 122 I C -0.012 176.094 176.117 -0.018 0.000 1.010 122 I CA -0.542 60.734 61.300 -0.040 0.000 1.308 122 I CB 0.874 38.862 38.000 -0.021 0.000 1.400 122 I HN 0.365 nan 8.210 nan 0.000 0.488 123 K N 4.623 125.018 120.400 -0.008 0.000 2.316 123 K HA 0.620 4.941 4.320 0.001 0.000 0.251 123 K C -0.315 176.288 176.600 0.006 0.000 0.934 123 K CA -0.640 55.649 56.287 0.003 0.000 0.802 123 K CB 1.991 34.496 32.500 0.008 0.000 1.171 123 K HN 0.722 nan 8.250 nan 0.000 0.426 124 S N 0.669 116.374 115.700 0.008 0.000 2.489 124 S HA 0.093 4.563 4.470 0.001 0.000 0.277 124 S C 1.083 175.688 174.600 0.008 0.000 1.230 124 S CA -0.501 57.704 58.200 0.008 0.000 1.053 124 S CB 0.084 63.289 63.200 0.009 0.000 0.955 124 S HN 0.636 nan 8.310 nan 0.000 0.488 125 T N 0.258 114.816 114.554 0.007 0.000 3.155 125 T HA -0.024 4.327 4.350 0.001 0.000 0.264 125 T C 0.946 175.650 174.700 0.007 0.000 1.160 125 T CA 0.625 62.729 62.100 0.007 0.000 1.075 125 T CB -0.783 68.089 68.868 0.005 0.000 0.921 125 T HN 0.844 nan 8.240 nan 0.000 0.533 126 Q N 0.000 119.804 119.800 0.007 0.000 2.315 126 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 126 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 126 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 126 Q HN 0.000 nan 8.270 nan 0.000 0.481