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 3ezh_1_A DATA FIRST_RESID 42 DATA SEQUENCE GSAHAINKAG SLRXQSYRLL AAVPLSEKDK PLIKEXEQTA FSAELTRAAE DATA SEQUENCE RDGQLAQLQG LQDYWRNELI PALXRAQNRE TVSADVSQFV AGLDQLVSGF DATA SEQUENCE DRTTEXRIET AAAL 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 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 42 G C 0.000 174.918 174.900 0.031 0.000 0.946 42 G CA 0.000 45.112 45.100 0.019 0.000 0.502 43 S N 1.391 117.090 115.700 -0.001 0.000 2.374 43 S HA -0.059 4.402 4.470 -0.015 0.000 0.227 43 S C 2.719 177.333 174.600 0.024 0.000 1.037 43 S CA 2.085 60.274 58.200 -0.018 0.000 1.024 43 S CB -0.308 62.874 63.200 -0.031 0.000 0.861 43 S HN 0.865 nan 8.310 nan 0.000 0.456 44 A N 1.032 123.879 122.820 0.046 0.000 1.877 44 A HA -0.182 4.129 4.320 -0.015 0.000 0.216 44 A C 1.905 179.547 177.584 0.098 0.000 1.186 44 A CA 2.122 54.198 52.037 0.065 0.000 0.620 44 A CB -1.082 17.953 19.000 0.058 0.000 0.822 44 A HN 0.599 nan 8.150 nan 0.000 0.443 45 H N 0.054 119.132 119.070 0.014 0.000 2.352 45 H HA 0.002 4.549 4.556 -0.015 0.000 0.299 45 H C 2.150 177.499 175.328 0.036 0.000 1.097 45 H CA 1.793 57.853 56.048 0.019 0.000 1.311 45 H CB -0.274 29.494 29.762 0.010 0.000 1.377 45 H HN 0.397 nan 8.280 nan 0.000 0.504 46 A N 0.397 123.255 122.820 0.064 0.000 1.933 46 A HA -0.096 4.214 4.320 -0.015 0.000 0.218 46 A C 2.543 180.189 177.584 0.103 0.000 1.175 46 A CA 1.516 53.574 52.037 0.035 0.000 0.628 46 A CB -0.713 18.294 19.000 0.012 0.000 0.814 46 A HN 0.515 nan 8.150 nan 0.000 0.444 47 I N -0.154 120.487 120.570 0.118 0.000 2.252 47 I HA -0.239 3.922 4.170 -0.015 0.000 0.245 47 I C 2.487 178.615 176.117 0.017 0.000 1.102 47 I CA 1.438 62.819 61.300 0.134 0.000 1.385 47 I CB -0.455 37.608 38.000 0.106 0.000 1.064 47 I HN 0.393 nan 8.210 nan 0.000 0.414 48 N N 1.451 120.132 118.700 -0.033 0.000 2.043 48 N HA -0.205 4.526 4.740 -0.015 0.000 0.193 48 N C 1.803 177.241 175.510 -0.120 0.000 1.037 48 N CA 1.637 54.640 53.050 -0.078 0.000 0.851 48 N CB -0.046 38.381 38.487 -0.100 0.000 1.027 48 N HN 0.060 nan 8.380 nan 0.000 0.422 49 K N 0.592 120.867 120.400 -0.209 0.000 2.057 49 K HA 0.044 4.355 4.320 -0.015 0.000 0.206 49 K C 1.931 178.479 176.600 -0.088 0.000 1.050 49 K CA 1.058 57.238 56.287 -0.178 0.000 0.935 49 K CB -0.722 31.634 32.500 -0.240 0.000 0.715 49 K HN 0.295 nan 8.250 nan 0.000 0.439 50 A N 0.734 123.522 122.820 -0.052 0.000 1.873 50 A HA -0.068 4.243 4.320 -0.015 0.000 0.215 50 A C 2.457 179.968 177.584 -0.121 0.000 1.186 50 A CA 2.061 54.041 52.037 -0.094 0.000 0.616 50 A CB -1.084 17.831 19.000 -0.141 0.000 0.823 50 A HN 0.377 nan 8.150 nan 0.000 0.442 51 G N 0.066 108.808 108.800 -0.096 0.000 2.442 51 G HA2 -0.236 3.715 3.960 -0.015 0.000 0.219 51 G HA3 -0.236 3.715 3.960 -0.015 0.000 0.219 51 G C 1.933 176.809 174.900 -0.040 0.000 1.141 51 G CA 1.817 46.872 45.100 -0.075 0.000 0.763 51 G HN 0.922 nan 8.290 nan 0.000 0.554 52 S N 0.483 116.162 115.700 -0.036 0.000 2.442 52 S HA -0.003 4.458 4.470 -0.015 0.000 0.236 52 S C 2.285 176.896 174.600 0.018 0.000 1.007 52 S CA 0.964 59.160 58.200 -0.007 0.000 0.965 52 S CB -0.350 62.841 63.200 -0.015 0.000 0.773 52 S HN 0.318 nan 8.310 nan 0.000 0.504 53 L N 0.587 121.811 121.223 0.001 0.000 2.191 53 L HA -0.021 4.310 4.340 -0.015 0.000 0.212 53 L C 1.965 178.900 176.870 0.108 0.000 1.103 53 L CA 0.798 55.666 54.840 0.046 0.000 0.769 53 L CB -0.425 41.636 42.059 0.004 0.000 0.908 53 L HN 0.278 nan 8.230 nan 0.000 0.438 57 S N 0.338 116.134 115.700 0.159 0.000 2.355 57 S HA -0.092 4.369 4.470 -0.015 0.000 0.222 57 S C 1.361 175.953 174.600 -0.014 0.000 1.031 57 S CA 1.323 59.578 58.200 0.092 0.000 0.993 57 S CB -0.187 63.096 63.200 0.139 0.000 0.859 57 S HN 0.294 nan 8.310 nan 0.000 0.453 58 Y N 1.414 121.768 120.300 0.090 0.000 2.395 58 Y HA 0.113 4.655 4.550 -0.014 0.000 0.293 58 Y C 2.485 178.414 175.900 0.049 0.000 1.123 58 Y CA 0.678 58.815 58.100 0.062 0.000 1.227 58 Y CB -0.166 38.325 38.460 0.051 0.000 1.012 58 Y HN 0.097 nan 8.280 nan 0.000 0.552 59 R N 0.179 120.788 120.500 0.182 0.000 2.081 59 R HA -0.148 4.183 4.340 -0.015 0.000 0.235 59 R C 1.866 178.216 176.300 0.084 0.000 1.131 59 R CA 1.388 57.559 56.100 0.120 0.000 0.960 59 R CB -0.461 29.898 30.300 0.098 0.000 0.856 59 R HN 0.341 nan 8.270 nan 0.000 0.436 60 L N 0.499 121.760 121.223 0.065 0.000 2.093 60 L HA -0.163 4.168 4.340 -0.015 0.000 0.208 60 L C 2.369 179.247 176.870 0.012 0.000 1.085 60 L CA 0.521 55.379 54.840 0.030 0.000 0.755 60 L CB -0.355 41.712 42.059 0.013 0.000 0.904 60 L HN 0.277 nan 8.230 nan 0.000 0.435 61 L N 0.273 121.501 121.223 0.009 0.000 2.046 61 L HA -0.152 4.179 4.340 -0.015 0.000 0.208 61 L C 2.579 179.481 176.870 0.055 0.000 1.077 61 L CA 2.003 56.849 54.840 0.010 0.000 0.747 61 L CB -0.657 41.395 42.059 -0.011 0.000 0.896 61 L HN 0.149 nan 8.230 nan 0.000 0.432 62 A N -0.914 121.961 122.820 0.092 0.000 2.125 62 A HA 0.033 4.344 4.320 -0.015 0.000 0.219 62 A C 2.152 179.765 177.584 0.047 0.000 1.156 62 A CA 1.376 53.460 52.037 0.078 0.000 0.671 62 A CB -0.874 18.179 19.000 0.088 0.000 0.794 62 A HN 0.542 nan 8.150 nan 0.000 0.459 63 A N -0.889 121.953 122.820 0.036 0.000 2.308 63 A HA 0.481 4.792 4.320 -0.015 0.000 0.217 63 A C 0.636 178.226 177.584 0.010 0.000 1.216 63 A CA -0.092 51.959 52.037 0.023 0.000 0.864 63 A CB -0.130 18.883 19.000 0.022 0.000 0.902 63 A HN 0.179 nan 8.150 nan 0.000 0.499 64 V N 3.375 123.294 119.914 0.007 0.000 2.585 64 V HA 0.148 4.259 4.120 -0.015 0.000 0.296 64 V C -1.826 174.268 176.094 -0.000 0.000 1.035 64 V CA -1.073 61.225 62.300 -0.004 0.000 1.084 64 V CB 0.738 32.556 31.823 -0.008 0.000 0.953 64 V HN 0.427 nan 8.190 nan 0.000 0.483 65 P HA 0.258 nan 4.420 nan 0.000 0.276 65 P C -0.572 176.720 177.300 -0.013 0.000 1.235 65 P CA -0.342 62.749 63.100 -0.014 0.000 0.772 65 P CB 0.721 32.413 31.700 -0.014 0.000 0.871 66 L N 2.254 123.464 121.223 -0.022 0.000 2.439 66 L HA 0.245 4.576 4.340 -0.015 0.000 0.269 66 L C 1.260 178.120 176.870 -0.018 0.000 1.179 66 L CA 0.157 54.985 54.840 -0.020 0.000 0.828 66 L CB 0.309 42.349 42.059 -0.033 0.000 1.106 66 L HN 0.553 nan 8.230 nan 0.000 0.467 67 S N -0.159 115.534 115.700 -0.012 0.000 2.709 67 S HA 0.266 4.727 4.470 -0.015 0.000 0.302 67 S C 0.433 175.028 174.600 -0.008 0.000 1.127 67 S CA -0.797 57.397 58.200 -0.010 0.000 0.905 67 S CB 1.834 65.031 63.200 -0.005 0.000 1.151 67 S HN 0.581 nan 8.310 nan 0.000 0.510 68 E N 0.747 120.943 120.200 -0.007 0.000 2.219 68 E HA -0.159 4.182 4.350 -0.015 0.000 0.198 68 E C 1.516 178.117 176.600 0.001 0.000 0.998 68 E CA 1.429 57.826 56.400 -0.005 0.000 0.818 68 E CB -0.220 29.477 29.700 -0.005 0.000 0.741 68 E HN 0.569 nan 8.360 nan 0.000 0.477 69 K N 0.497 120.899 120.400 0.003 0.000 2.442 69 K HA -0.078 4.233 4.320 -0.015 0.000 0.198 69 K C 0.544 177.151 176.600 0.012 0.000 1.042 69 K CA 1.184 57.475 56.287 0.008 0.000 0.958 69 K CB -0.004 32.500 32.500 0.008 0.000 0.766 69 K HN 0.163 nan 8.250 nan 0.000 0.474 70 D N -0.662 119.744 120.400 0.010 0.000 2.349 70 D HA -0.010 4.621 4.640 -0.015 0.000 0.214 70 D C 1.048 177.360 176.300 0.020 0.000 1.063 70 D CA 0.138 54.147 54.000 0.015 0.000 0.847 70 D CB 0.407 41.212 40.800 0.008 0.000 0.933 70 D HN 0.012 nan 8.370 nan 0.000 0.513 71 K N 0.982 121.392 120.400 0.015 0.000 2.074 71 K HA -0.125 4.186 4.320 -0.015 0.000 0.209 71 K C -0.842 175.782 176.600 0.039 0.000 1.048 71 K CA 1.093 57.393 56.287 0.021 0.000 0.926 71 K CB -1.367 31.141 32.500 0.013 0.000 0.713 71 K HN 0.207 nan 8.250 nan 0.000 0.444 72 P HA -0.115 nan 4.420 nan 0.000 0.218 72 P C 0.980 178.317 177.300 0.061 0.000 1.149 72 P CA 1.029 64.156 63.100 0.045 0.000 0.817 72 P CB 0.076 31.798 31.700 0.036 0.000 0.785 73 L N -1.543 119.717 121.223 0.062 0.000 2.109 73 L HA -0.112 4.219 4.340 -0.015 0.000 0.207 73 L C 2.366 179.309 176.870 0.121 0.000 1.086 73 L CA 1.221 56.109 54.840 0.079 0.000 0.760 73 L CB -0.706 41.394 42.059 0.067 0.000 0.910 73 L HN -0.060 nan 8.230 nan 0.000 0.437 74 I N -0.355 120.287 120.570 0.119 0.000 2.252 74 I HA -0.230 3.931 4.170 -0.015 0.000 0.245 74 I C 2.434 178.701 176.117 0.250 0.000 1.102 74 I CA 0.933 62.350 61.300 0.196 0.000 1.385 74 I CB -0.272 37.788 38.000 0.100 0.000 1.064 74 I HN 0.192 nan 8.210 nan 0.000 0.414 75 K N 0.931 121.423 120.400 0.154 0.000 2.148 75 K HA -0.073 4.238 4.320 -0.015 0.000 0.204 75 K C 1.015 177.685 176.600 0.117 0.000 1.050 75 K CA 0.622 56.991 56.287 0.137 0.000 0.942 75 K CB -0.527 32.023 32.500 0.083 0.000 0.724 75 K HN 0.454 nan 8.250 nan 0.000 0.446 79 Q N 1.355 121.176 119.800 0.036 0.000 2.061 79 Q HA -0.084 4.247 4.340 -0.015 0.000 0.204 79 Q C 1.577 177.596 176.000 0.031 0.000 0.984 79 Q CA 2.616 58.447 55.803 0.048 0.000 0.846 79 Q CB -0.390 28.375 28.738 0.044 0.000 0.902 79 Q HN 0.307 nan 8.270 nan 0.000 0.421 80 T N 1.241 115.790 114.554 -0.009 0.000 2.674 80 T HA -0.044 4.297 4.350 -0.015 0.000 0.265 80 T C 1.871 176.513 174.700 -0.096 0.000 1.039 80 T CA 1.829 63.907 62.100 -0.037 0.000 1.150 80 T CB -0.530 68.311 68.868 -0.045 0.000 0.864 80 T HN 0.481 nan 8.240 nan 0.000 0.427 81 A N 0.499 123.200 122.820 -0.198 0.000 2.019 81 A HA 0.056 4.367 4.320 -0.015 0.000 0.219 81 A C 1.492 178.771 177.584 -0.508 0.000 1.164 81 A CA 1.174 52.974 52.037 -0.395 0.000 0.644 81 A CB -0.684 17.907 19.000 -0.682 0.000 0.805 81 A HN 0.527 nan 8.150 nan 0.000 0.449 82 F N 0.456 120.305 119.950 -0.168 0.000 2.654 82 F HA 0.165 4.682 4.527 -0.017 0.000 0.303 82 F C 1.273 177.045 175.800 -0.046 0.000 1.099 82 F CA 0.026 57.971 58.000 -0.092 0.000 1.270 82 F CB 0.113 39.060 39.000 -0.087 0.000 1.024 82 F HN 0.124 nan 8.300 nan 0.000 0.548 83 S N 0.366 116.102 115.700 0.060 0.000 2.568 83 S HA 0.314 4.775 4.470 -0.015 0.000 0.282 83 S C 1.484 176.108 174.600 0.040 0.000 1.338 83 S CA -0.130 58.101 58.200 0.052 0.000 1.045 83 S CB 1.560 64.780 63.200 0.034 0.000 0.873 83 S HN 0.274 nan 8.310 nan 0.000 0.516 84 A N 1.418 124.263 122.820 0.042 0.000 1.972 84 A HA -0.105 4.206 4.320 -0.015 0.000 0.219 84 A C 2.125 179.719 177.584 0.016 0.000 1.169 84 A CA 1.528 53.583 52.037 0.029 0.000 0.635 84 A CB -0.946 18.070 19.000 0.027 0.000 0.810 84 A HN 1.014 nan 8.150 nan 0.000 0.446 85 E N -0.655 119.560 120.200 0.025 0.000 2.077 85 E HA -0.203 4.138 4.350 -0.015 0.000 0.193 85 E C 1.802 178.405 176.600 0.005 0.000 0.989 85 E CA 1.266 57.680 56.400 0.024 0.000 0.800 85 E CB -0.140 29.598 29.700 0.064 0.000 0.746 85 E HN 0.447 nan 8.360 nan 0.000 0.452 86 L N 0.460 121.694 121.223 0.018 0.000 2.072 86 L HA -0.104 4.227 4.340 -0.015 0.000 0.205 86 L C 2.449 179.332 176.870 0.021 0.000 1.079 86 L CA 1.626 56.493 54.840 0.045 0.000 0.752 86 L CB -0.556 41.522 42.059 0.031 0.000 0.906 86 L HN 0.116 nan 8.230 nan 0.000 0.436 87 T N -0.886 113.666 114.554 -0.003 0.000 2.708 87 T HA -0.241 4.100 4.350 -0.015 0.000 0.266 87 T C 1.960 176.639 174.700 -0.035 0.000 1.037 87 T CA 1.626 63.721 62.100 -0.009 0.000 1.146 87 T CB -0.224 68.645 68.868 0.001 0.000 0.865 87 T HN 0.324 nan 8.240 nan 0.000 0.435 88 R N 1.264 121.737 120.500 -0.044 0.000 2.096 88 R HA -0.003 4.327 4.340 -0.015 0.000 0.235 88 R C 2.469 178.687 176.300 -0.138 0.000 1.127 88 R CA 1.495 57.555 56.100 -0.067 0.000 0.968 88 R CB -0.469 29.801 30.300 -0.049 0.000 0.861 88 R HN 0.336 nan 8.270 nan 0.000 0.440 89 A N 0.977 123.673 122.820 -0.207 0.000 1.898 89 A HA -0.026 4.285 4.320 -0.015 0.000 0.216 89 A C 2.456 179.696 177.584 -0.574 0.000 1.181 89 A CA 1.518 53.280 52.037 -0.458 0.000 0.620 89 A CB -0.855 17.748 19.000 -0.661 0.000 0.819 89 A HN 0.565 nan 8.150 nan 0.000 0.442 90 A N -0.099 122.525 122.820 -0.326 0.000 1.933 90 A HA -0.171 4.140 4.320 -0.015 0.000 0.218 90 A C 1.903 179.446 177.584 -0.068 0.000 1.175 90 A CA 1.643 53.642 52.037 -0.064 0.000 0.628 90 A CB -0.521 18.554 19.000 0.125 0.000 0.814 90 A HN 0.655 nan 8.150 nan 0.000 0.444 91 E N -0.398 119.755 120.200 -0.078 0.000 2.051 91 E HA -0.194 4.147 4.350 -0.015 0.000 0.192 91 E C 2.301 178.858 176.600 -0.072 0.000 0.991 91 E CA 1.212 57.580 56.400 -0.055 0.000 0.799 91 E CB -0.213 29.461 29.700 -0.044 0.000 0.748 91 E HN 0.545 nan 8.360 nan 0.000 0.449 92 R N 0.701 121.133 120.500 -0.114 0.000 2.120 92 R HA -0.100 4.231 4.340 -0.015 0.000 0.234 92 R C 1.047 177.283 176.300 -0.107 0.000 1.123 92 R CA 1.188 57.223 56.100 -0.110 0.000 0.975 92 R CB 0.018 30.236 30.300 -0.136 0.000 0.866 92 R HN 0.157 nan 8.270 nan 0.000 0.446 93 D N -0.946 119.368 120.400 -0.144 0.000 2.340 93 D HA 0.103 4.734 4.640 -0.015 0.000 0.217 93 D C 0.760 177.057 176.300 -0.004 0.000 1.081 93 D CA 0.537 54.487 54.000 -0.082 0.000 0.842 93 D CB 0.808 41.533 40.800 -0.126 0.000 0.934 93 D HN 0.352 nan 8.370 nan 0.000 0.511 94 G N 1.770 110.565 108.800 -0.009 0.000 2.198 94 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.257 94 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.257 94 G C 0.563 175.486 174.900 0.038 0.000 1.042 94 G CA -0.112 44.995 45.100 0.012 0.000 0.791 94 G HN 0.258 nan 8.290 nan 0.000 0.502 95 Q N -1.121 118.719 119.800 0.067 0.000 2.135 95 Q HA 0.297 4.628 4.340 -0.015 0.000 0.231 95 Q C 2.032 178.076 176.000 0.073 0.000 0.817 95 Q CA -0.398 55.462 55.803 0.094 0.000 1.073 95 Q CB 0.447 29.313 28.738 0.214 0.000 1.176 95 Q HN 0.481 nan 8.270 nan 0.000 0.478 96 L N 1.151 122.400 121.223 0.042 0.000 2.046 96 L HA -0.082 4.249 4.340 -0.015 0.000 0.208 96 L C 2.066 178.949 176.870 0.020 0.000 1.077 96 L CA 2.180 57.038 54.840 0.030 0.000 0.747 96 L CB -0.489 41.580 42.059 0.017 0.000 0.896 96 L HN 0.229 nan 8.230 nan 0.000 0.432 97 A N -1.268 121.562 122.820 0.017 0.000 1.902 97 A HA -0.257 4.054 4.320 -0.015 0.000 0.217 97 A C 2.148 179.735 177.584 0.004 0.000 1.181 97 A CA 1.782 53.827 52.037 0.014 0.000 0.623 97 A CB -0.516 18.491 19.000 0.012 0.000 0.818 97 A HN 0.564 nan 8.150 nan 0.000 0.443 98 Q N -0.802 118.995 119.800 -0.005 0.000 2.046 98 Q HA -0.096 4.235 4.340 -0.015 0.000 0.200 98 Q C 2.052 178.022 176.000 -0.051 0.000 0.975 98 Q CA 1.485 57.268 55.803 -0.033 0.000 0.836 98 Q CB -0.501 28.209 28.738 -0.047 0.000 0.896 98 Q HN 0.617 nan 8.270 nan 0.000 0.428 99 L N 0.600 121.800 121.223 -0.037 0.000 2.046 99 L HA -0.240 4.091 4.340 -0.015 0.000 0.208 99 L C 1.928 178.760 176.870 -0.064 0.000 1.077 99 L CA 1.861 56.661 54.840 -0.067 0.000 0.747 99 L CB -0.422 41.625 42.059 -0.020 0.000 0.896 99 L HN 0.215 nan 8.230 nan 0.000 0.432 100 Q N -0.473 119.315 119.800 -0.021 0.000 2.084 100 Q HA -0.144 4.187 4.340 -0.015 0.000 0.202 100 Q C 2.145 178.177 176.000 0.053 0.000 0.978 100 Q CA 1.423 57.233 55.803 0.011 0.000 0.844 100 Q CB -0.640 28.119 28.738 0.035 0.000 0.898 100 Q HN 0.721 nan 8.270 nan 0.000 0.426 101 G N 0.941 109.769 108.800 0.046 0.000 2.418 101 G HA2 -0.233 3.718 3.960 -0.015 0.000 0.217 101 G HA3 -0.233 3.718 3.960 -0.015 0.000 0.217 101 G C 1.394 176.378 174.900 0.140 0.000 1.158 101 G CA 0.625 45.774 45.100 0.083 0.000 0.771 101 G HN 0.167 nan 8.290 nan 0.000 0.545 102 L N -0.204 121.057 121.223 0.064 0.000 2.017 102 L HA -0.125 4.206 4.340 -0.015 0.000 0.208 102 L C 3.195 180.266 176.870 0.336 0.000 1.073 102 L CA 1.338 56.262 54.840 0.140 0.000 0.745 102 L CB -0.487 41.474 42.059 -0.163 0.000 0.894 102 L HN 0.260 nan 8.230 nan 0.000 0.432 103 Q N -0.540 119.322 119.800 0.103 0.000 2.096 103 Q HA -0.262 4.069 4.340 -0.015 0.000 0.204 103 Q C 1.939 178.181 176.000 0.404 0.000 0.982 103 Q CA 1.778 57.618 55.803 0.061 0.000 0.850 103 Q CB -0.220 28.331 28.738 -0.311 0.000 0.901 103 Q HN 0.445 nan 8.270 nan 0.000 0.422 104 D N -0.272 120.321 120.400 0.322 0.000 2.097 104 D HA -0.177 4.454 4.640 -0.015 0.000 0.195 104 D C 1.642 178.137 176.300 0.325 0.000 0.989 104 D CA 1.032 55.221 54.000 0.314 0.000 0.827 104 D CB -0.047 40.889 40.800 0.226 0.000 0.966 104 D HN 0.250 nan 8.370 nan 0.000 0.456 105 Y N -0.505 119.944 120.300 0.250 0.000 2.293 105 Y HA -0.139 4.403 4.550 -0.014 0.000 0.291 105 Y C 2.191 178.200 175.900 0.182 0.000 1.137 105 Y CA 1.603 59.824 58.100 0.201 0.000 1.202 105 Y CB -0.456 38.146 38.460 0.236 0.000 0.990 105 Y HN 0.087 nan 8.280 nan 0.000 0.537 106 W N 1.264 122.707 121.300 0.237 0.000 2.355 106 W HA -0.225 4.432 4.660 -0.006 0.000 0.309 106 W C 2.654 179.157 176.519 -0.026 0.000 1.206 106 W CA 2.511 59.850 57.345 -0.009 0.000 1.284 106 W CB -0.342 29.198 29.460 0.134 0.000 1.145 106 W HN -0.060 nan 8.180 nan 0.000 0.502 107 R N -0.012 120.730 120.500 0.403 0.000 2.093 107 R HA -0.091 4.239 4.340 -0.015 0.000 0.224 107 R C 1.588 177.830 176.300 -0.096 0.000 1.101 107 R CA 1.639 57.832 56.100 0.155 0.000 0.979 107 R CB -0.497 30.026 30.300 0.371 0.000 0.877 107 R HN 0.161 nan 8.270 nan 0.000 0.441 108 N N -0.293 118.362 118.700 -0.075 0.000 2.325 108 N HA -0.012 4.719 4.740 -0.015 0.000 0.182 108 N C 0.539 175.877 175.510 -0.286 0.000 1.088 108 N CA 0.531 53.494 53.050 -0.146 0.000 0.879 108 N CB 0.801 39.250 38.487 -0.062 0.000 0.983 108 N HN 0.254 nan 8.380 nan 0.000 0.471 109 E N -0.087 119.823 120.200 -0.483 0.000 3.203 109 E HA 0.105 4.446 4.350 -0.015 0.000 0.200 109 E C 1.641 177.903 176.600 -0.563 0.000 1.089 109 E CA -0.194 55.819 56.400 -0.644 0.000 1.430 109 E CB -0.278 28.639 29.700 -1.306 0.000 1.328 109 E HN -0.025 nan 8.360 nan 0.000 0.580 110 L N 2.095 122.940 121.223 -0.630 0.000 1.970 110 L HA -0.116 4.215 4.340 -0.015 0.000 0.212 110 L C 2.189 178.763 176.870 -0.493 0.000 1.071 110 L CA 1.467 56.038 54.840 -0.450 0.000 0.751 110 L CB -0.481 41.286 42.059 -0.487 0.000 0.889 110 L HN 0.114 nan 8.230 nan 0.000 0.432 111 I N -0.126 120.029 120.570 -0.692 0.000 2.179 111 I HA -0.175 3.986 4.170 -0.015 0.000 0.242 111 I C -0.081 175.793 176.117 -0.405 0.000 1.088 111 I CA 1.503 62.409 61.300 -0.656 0.000 1.357 111 I CB -2.679 34.726 38.000 -0.992 0.000 1.051 111 I HN 0.244 nan 8.210 nan 0.000 0.409 112 P HA -0.096 nan 4.420 nan 0.000 0.216 112 P C 1.677 178.857 177.300 -0.200 0.000 1.150 112 P CA 1.792 64.747 63.100 -0.242 0.000 0.837 112 P CB 0.027 31.598 31.700 -0.216 0.000 0.786 113 A N -1.005 121.684 122.820 -0.217 0.000 1.898 113 A HA -0.076 4.235 4.320 -0.015 0.000 0.216 113 A C 1.384 178.881 177.584 -0.144 0.000 1.181 113 A CA 0.853 52.794 52.037 -0.160 0.000 0.620 113 A CB -1.358 17.552 19.000 -0.150 0.000 0.819 113 A HN 0.090 nan 8.150 nan 0.000 0.442 117 A N 2.055 124.839 122.820 -0.059 0.000 2.548 117 A HA 0.026 4.337 4.320 -0.015 0.000 0.247 117 A C 0.453 178.017 177.584 -0.033 0.000 1.067 117 A CA 0.358 52.368 52.037 -0.044 0.000 0.757 117 A CB 0.380 19.352 19.000 -0.047 0.000 0.996 117 A HN 0.514 nan 8.150 nan 0.000 0.504 118 Q N 1.071 120.856 119.800 -0.025 0.000 2.356 118 Q HA 0.068 4.399 4.340 -0.015 0.000 0.205 118 Q C 0.223 176.215 176.000 -0.013 0.000 0.901 118 Q CA 0.712 56.504 55.803 -0.019 0.000 0.938 118 Q CB 0.088 28.816 28.738 -0.016 0.000 1.081 118 Q HN 0.982 nan 8.270 nan 0.000 0.517 119 N N -1.800 116.893 118.700 -0.012 0.000 2.591 119 N HA 0.255 4.986 4.740 -0.015 0.000 0.263 119 N C -0.357 175.151 175.510 -0.003 0.000 1.308 119 N CA -0.743 52.304 53.050 -0.005 0.000 0.837 119 N CB 1.158 39.644 38.487 -0.002 0.000 1.548 119 N HN -0.218 nan 8.380 nan 0.000 0.493 120 R N 0.414 120.918 120.500 0.005 0.000 2.120 120 R HA -0.141 4.190 4.340 -0.015 0.000 0.234 120 R C 1.656 177.963 176.300 0.012 0.000 1.123 120 R CA 1.562 57.669 56.100 0.012 0.000 0.975 120 R CB -0.121 30.197 30.300 0.029 0.000 0.866 120 R HN 0.706 nan 8.270 nan 0.000 0.446 121 E N 0.182 120.389 120.200 0.012 0.000 2.153 121 E HA -0.157 4.184 4.350 -0.015 0.000 0.194 121 E C 1.497 178.100 176.600 0.006 0.000 0.988 121 E CA 1.613 58.021 56.400 0.013 0.000 0.811 121 E CB 0.142 29.849 29.700 0.011 0.000 0.746 121 E HN 0.405 nan 8.360 nan 0.000 0.466 122 T N -2.305 112.248 114.554 -0.002 0.000 3.113 122 T HA -0.040 4.301 4.350 -0.015 0.000 0.263 122 T C 1.368 176.061 174.700 -0.013 0.000 1.143 122 T CA 0.932 63.028 62.100 -0.008 0.000 1.090 122 T CB 0.313 69.171 68.868 -0.015 0.000 0.922 122 T HN 0.121 nan 8.240 nan 0.000 0.521 123 V N -1.942 117.964 119.914 -0.014 0.000 3.392 123 V HA 0.344 4.455 4.120 -0.015 0.000 0.294 123 V C 2.161 178.243 176.094 -0.020 0.000 1.561 123 V CA 0.218 62.503 62.300 -0.024 0.000 1.056 123 V CB -0.246 31.546 31.823 -0.052 0.000 0.882 123 V HN 0.435 nan 8.190 nan 0.000 0.440 124 S N 1.988 117.689 115.700 0.001 0.000 2.402 124 S HA 0.017 4.478 4.470 -0.015 0.000 0.229 124 S C 1.970 176.585 174.600 0.026 0.000 1.021 124 S CA 1.489 59.700 58.200 0.018 0.000 0.974 124 S CB -0.265 62.969 63.200 0.057 0.000 0.800 124 S HN 1.074 nan 8.310 nan 0.000 0.484 125 A N 1.760 124.596 122.820 0.028 0.000 1.929 125 A HA -0.015 4.296 4.320 -0.015 0.000 0.216 125 A C 2.000 179.604 177.584 0.034 0.000 1.176 125 A CA 1.393 53.452 52.037 0.036 0.000 0.628 125 A CB -0.850 18.169 19.000 0.032 0.000 0.816 125 A HN 0.472 nan 8.150 nan 0.000 0.444 126 D N -0.213 120.207 120.400 0.033 0.000 2.097 126 D HA -0.114 4.517 4.640 -0.015 0.000 0.195 126 D C 1.958 178.289 176.300 0.052 0.000 0.989 126 D CA 1.472 55.511 54.000 0.064 0.000 0.827 126 D CB -0.084 40.756 40.800 0.067 0.000 0.966 126 D HN 0.153 nan 8.370 nan 0.000 0.456 127 V N -0.042 119.854 119.914 -0.030 0.000 2.358 127 V HA -0.174 3.937 4.120 -0.015 0.000 0.246 127 V C 2.555 178.592 176.094 -0.095 0.000 1.047 127 V CA 1.752 63.982 62.300 -0.116 0.000 1.035 127 V CB -0.543 31.085 31.823 -0.325 0.000 0.658 127 V HN 0.204 nan 8.190 nan 0.000 0.452 128 S N -0.558 115.124 115.700 -0.029 0.000 2.368 128 S HA -0.298 4.163 4.470 -0.015 0.000 0.225 128 S C 2.054 176.706 174.600 0.088 0.000 1.030 128 S CA 2.121 60.384 58.200 0.105 0.000 0.999 128 S CB -0.219 63.072 63.200 0.151 0.000 0.844 128 S HN 0.579 nan 8.310 nan 0.000 0.459 129 Q N -0.106 119.732 119.800 0.062 0.000 2.172 129 Q HA 0.051 4.382 4.340 -0.015 0.000 0.200 129 Q C 1.640 177.667 176.000 0.045 0.000 0.964 129 Q CA 1.423 57.246 55.803 0.033 0.000 0.855 129 Q CB -0.682 28.055 28.738 -0.001 0.000 0.918 129 Q HN 0.649 nan 8.270 nan 0.000 0.444 130 F N -0.758 119.155 119.950 -0.062 0.000 2.134 130 F HA -0.151 4.369 4.527 -0.012 0.000 0.299 130 F C 1.815 177.597 175.800 -0.029 0.000 1.097 130 F CA 1.163 59.136 58.000 -0.044 0.000 1.264 130 F CB -0.211 38.798 39.000 0.015 0.000 1.001 130 F HN -0.067 nan 8.300 nan 0.000 0.479 131 V N 0.150 120.119 119.914 0.091 0.000 2.490 131 V HA -0.284 3.827 4.120 -0.015 0.000 0.250 131 V C 2.630 178.701 176.094 -0.038 0.000 1.061 131 V CA 1.602 63.926 62.300 0.039 0.000 1.064 131 V CB -1.404 30.529 31.823 0.183 0.000 0.670 131 V HN 0.458 nan 8.190 nan 0.000 0.461 132 A N 0.499 123.303 122.820 -0.025 0.000 1.898 132 A HA -0.048 4.263 4.320 -0.015 0.000 0.216 132 A C 2.421 179.932 177.584 -0.122 0.000 1.181 132 A CA 1.771 53.776 52.037 -0.053 0.000 0.620 132 A CB -1.101 17.881 19.000 -0.029 0.000 0.819 132 A HN 0.510 nan 8.150 nan 0.000 0.442 133 G N -0.163 108.528 108.800 -0.182 0.000 2.418 133 G HA2 -0.153 3.798 3.960 -0.015 0.000 0.217 133 G HA3 -0.153 3.798 3.960 -0.015 0.000 0.217 133 G C 1.539 176.254 174.900 -0.307 0.000 1.158 133 G CA 1.013 45.965 45.100 -0.247 0.000 0.771 133 G HN 0.427 nan 8.290 nan 0.000 0.545 134 L N 0.339 121.336 121.223 -0.378 0.000 2.083 134 L HA -0.055 4.276 4.340 -0.015 0.000 0.209 134 L C 2.492 179.207 176.870 -0.259 0.000 1.083 134 L CA 0.995 55.621 54.840 -0.356 0.000 0.752 134 L CB -0.294 41.575 42.059 -0.318 0.000 0.899 134 L HN 0.081 nan 8.230 nan 0.000 0.433 135 D N -0.250 120.042 120.400 -0.180 0.000 2.123 135 D HA -0.200 4.430 4.640 -0.015 0.000 0.196 135 D C 2.312 178.523 176.300 -0.148 0.000 0.992 135 D CA 1.153 55.073 54.000 -0.134 0.000 0.833 135 D CB -0.078 40.673 40.800 -0.083 0.000 0.954 135 D HN 0.409 nan 8.370 nan 0.000 0.455 136 Q N -0.282 119.427 119.800 -0.152 0.000 2.119 136 Q HA -0.111 4.220 4.340 -0.015 0.000 0.201 136 Q C 2.274 178.172 176.000 -0.171 0.000 0.972 136 Q CA 0.497 56.221 55.803 -0.133 0.000 0.847 136 Q CB -0.063 28.606 28.738 -0.116 0.000 0.903 136 Q HN 0.226 nan 8.270 nan 0.000 0.433 137 L N 0.139 121.208 121.223 -0.257 0.000 2.027 137 L HA -0.141 4.190 4.340 -0.015 0.000 0.206 137 L C 2.131 178.660 176.870 -0.567 0.000 1.074 137 L CA 1.306 55.918 54.840 -0.381 0.000 0.745 137 L CB -0.320 41.457 42.059 -0.470 0.000 0.898 137 L HN -0.056 nan 8.230 nan 0.000 0.433 138 V N -1.053 118.564 119.914 -0.495 0.000 2.427 138 V HA -0.235 3.876 4.120 -0.015 0.000 0.248 138 V C 2.582 178.575 176.094 -0.168 0.000 1.051 138 V CA 1.797 63.848 62.300 -0.416 0.000 1.048 138 V CB -0.659 31.005 31.823 -0.265 0.000 0.666 138 V HN 0.474 nan 8.190 nan 0.000 0.456 139 S N 0.514 116.139 115.700 -0.124 0.000 2.399 139 S HA -0.117 4.344 4.470 -0.015 0.000 0.231 139 S C 2.051 176.648 174.600 -0.004 0.000 1.022 139 S CA 1.352 59.522 58.200 -0.049 0.000 0.983 139 S CB -0.528 62.640 63.200 -0.053 0.000 0.803 139 S HN 0.709 nan 8.310 nan 0.000 0.480 140 G N 0.683 109.476 108.800 -0.010 0.000 2.404 140 G HA2 -0.119 3.832 3.960 -0.015 0.000 0.215 140 G HA3 -0.119 3.832 3.960 -0.015 0.000 0.215 140 G C 1.071 176.092 174.900 0.200 0.000 1.174 140 G CA 0.385 45.528 45.100 0.071 0.000 0.780 140 G HN 0.425 nan 8.290 nan 0.000 0.537 141 F N 1.855 121.781 119.950 -0.039 0.000 2.161 141 F HA -0.012 4.507 4.527 -0.014 0.000 0.300 141 F C 2.329 178.113 175.800 -0.027 0.000 1.089 141 F CA 0.671 58.650 58.000 -0.035 0.000 1.282 141 F CB -0.607 38.368 39.000 -0.041 0.000 1.010 141 F HN 0.105 nan 8.300 nan 0.000 0.485 142 D N -0.401 120.098 120.400 0.164 0.000 2.078 142 D HA -0.165 4.466 4.640 -0.015 0.000 0.193 142 D C 2.436 178.769 176.300 0.054 0.000 0.990 142 D CA 1.215 55.264 54.000 0.082 0.000 0.827 142 D CB -0.425 40.400 40.800 0.041 0.000 0.975 142 D HN 0.115 nan 8.370 nan 0.000 0.451 143 R N 0.084 120.612 120.500 0.046 0.000 2.097 143 R HA -0.149 4.182 4.340 -0.015 0.000 0.236 143 R C 2.098 178.412 176.300 0.024 0.000 1.135 143 R CA 2.160 58.277 56.100 0.028 0.000 0.934 143 R CB -0.460 29.854 30.300 0.023 0.000 0.846 143 R HN 0.123 nan 8.270 nan 0.000 0.431 144 T N -0.150 114.422 114.554 0.030 0.000 2.708 144 T HA -0.118 4.223 4.350 -0.015 0.000 0.266 144 T C 1.790 176.489 174.700 -0.001 0.000 1.037 144 T CA 1.885 63.991 62.100 0.010 0.000 1.146 144 T CB -0.406 68.465 68.868 0.004 0.000 0.865 144 T HN 0.402 nan 8.240 nan 0.000 0.435 145 T N 1.341 115.898 114.554 0.006 0.000 2.708 145 T HA -0.042 4.299 4.350 -0.015 0.000 0.266 145 T C 1.133 175.834 174.700 0.002 0.000 1.037 145 T CA 0.935 63.032 62.100 -0.004 0.000 1.146 145 T CB -0.218 68.656 68.868 0.009 0.000 0.865 145 T HN 0.370 nan 8.240 nan 0.000 0.435 149 I N 1.594 122.160 120.570 -0.007 0.000 2.277 149 I HA -0.116 4.045 4.170 -0.015 0.000 0.243 149 I C 1.640 177.755 176.117 -0.003 0.000 1.094 149 I CA 1.386 62.683 61.300 -0.005 0.000 1.393 149 I CB 0.045 38.044 38.000 -0.002 0.000 1.078 149 I HN 0.174 nan 8.210 nan 0.000 0.417 150 E N -0.098 120.101 120.200 -0.002 0.000 2.347 150 E HA -0.155 4.186 4.350 -0.015 0.000 0.196 150 E C 1.644 178.242 176.600 -0.003 0.000 1.008 150 E CA 1.589 57.988 56.400 -0.002 0.000 0.852 150 E CB -0.021 29.679 29.700 -0.001 0.000 0.783 150 E HN 0.551 nan 8.360 nan 0.000 0.505 151 T N -3.027 111.525 114.554 -0.004 0.000 3.054 151 T HA 0.384 4.725 4.350 -0.015 0.000 0.255 151 T C 1.754 176.451 174.700 -0.006 0.000 1.035 151 T CA 0.298 62.395 62.100 -0.005 0.000 0.941 151 T CB 0.590 69.455 68.868 -0.005 0.000 1.026 151 T HN 0.066 nan 8.240 nan 0.000 0.533 152 A N 1.506 124.322 122.820 -0.006 0.000 2.042 152 A HA 0.349 4.660 4.320 -0.015 0.000 0.222 152 A C 1.770 179.350 177.584 -0.006 0.000 1.167 152 A CA 1.308 53.341 52.037 -0.007 0.000 0.649 152 A CB -1.138 17.858 19.000 -0.007 0.000 0.809 152 A HN 0.890 nan 8.150 nan 0.000 0.457 153 A N -2.866 119.951 122.820 -0.005 0.000 2.336 153 A HA 0.581 4.892 4.320 -0.015 0.000 0.278 153 A C 1.898 179.479 177.584 -0.005 0.000 1.371 153 A CA 0.648 52.682 52.037 -0.004 0.000 0.842 153 A CB -0.534 18.464 19.000 -0.003 0.000 1.363 153 A HN 2.070 nan 8.150 nan 0.000 0.517 154 A N -2.329 120.489 122.820 -0.004 0.000 1.470 154 A HA -0.245 4.066 4.320 -0.015 0.000 0.223 154 A C 0.725 178.306 177.584 -0.005 0.000 0.339 154 A CA 2.206 54.240 52.037 -0.004 0.000 1.096 154 A CB -2.467 16.530 19.000 -0.004 0.000 1.465 154 A HN 1.126 nan 8.150 nan 0.000 0.719 155 L N 0.000 121.220 121.223 -0.006 0.000 2.949 155 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 155 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 155 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502