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 3lay_1_D DATA FIRST_RESID 45 DATA SEQUENCE TTEQQATAQK IYDDYYTQTS ALRQQLISKR YEYNALLTAS SPDTAKINAV DATA SEQUENCE AKEMESLGQK LDEQRVKRDV AMAQAGIP 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 45 T HA 0.000 nan 4.350 nan 0.000 0.000 45 T C 0.000 174.703 174.700 0.005 0.000 0.000 45 T CA 0.000 62.103 62.100 0.004 0.000 0.000 45 T CB 0.000 68.871 68.868 0.005 0.000 0.000 46 T N 0.278 114.836 114.554 0.006 0.000 2.698 46 T HA 0.228 4.578 4.350 -0.000 0.000 0.260 46 T C 2.108 176.814 174.700 0.009 0.000 1.044 46 T CA 2.513 64.617 62.100 0.007 0.000 1.149 46 T CB -1.272 67.600 68.868 0.006 0.000 0.864 46 T HN 0.894 nan 8.240 nan 0.000 0.419 47 E N 0.875 121.081 120.200 0.010 0.000 2.086 47 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 47 E C 2.507 179.116 176.600 0.015 0.000 1.012 47 E CA 3.089 59.497 56.400 0.012 0.000 0.812 47 E CB -1.873 27.833 29.700 0.010 0.000 0.743 47 E HN 0.942 nan 8.360 nan 0.000 0.453 48 Q N -1.092 118.716 119.800 0.014 0.000 1.998 48 Q HA -0.246 4.094 4.340 -0.000 0.000 0.209 48 Q C 2.723 178.736 176.000 0.021 0.000 1.002 48 Q CA 4.165 59.978 55.803 0.017 0.000 0.858 48 Q CB -1.693 27.052 28.738 0.012 0.000 0.932 48 Q HN 1.169 nan 8.270 nan 0.000 0.416 49 Q N -0.249 119.560 119.800 0.016 0.000 2.112 49 Q HA 0.053 4.393 4.340 -0.000 0.000 0.206 49 Q C 2.651 178.666 176.000 0.025 0.000 0.987 49 Q CA 3.488 59.300 55.803 0.015 0.000 0.858 49 Q CB -1.265 27.477 28.738 0.008 0.000 0.905 49 Q HN 1.345 nan 8.270 nan 0.000 0.420 50 A N 0.971 123.806 122.820 0.025 0.000 1.845 50 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 50 A C 2.733 180.343 177.584 0.043 0.000 1.195 50 A CA 3.319 55.374 52.037 0.031 0.000 0.616 50 A CB -1.283 17.732 19.000 0.024 0.000 0.832 50 A HN 1.034 nan 8.150 nan 0.000 0.443 51 T N -1.565 113.013 114.554 0.040 0.000 2.684 51 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 51 T C 1.971 176.714 174.700 0.071 0.000 1.036 51 T CA 2.438 64.565 62.100 0.046 0.000 1.148 51 T CB -0.902 67.987 68.868 0.034 0.000 0.863 51 T HN 0.770 nan 8.240 nan 0.000 0.436 52 A N 1.799 124.668 122.820 0.082 0.000 1.892 52 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 52 A C 2.943 180.634 177.584 0.180 0.000 1.188 52 A CA 3.389 55.511 52.037 0.141 0.000 0.631 52 A CB -1.825 17.240 19.000 0.109 0.000 0.822 52 A HN 0.936 nan 8.150 nan 0.000 0.447 53 Q N -0.149 119.720 119.800 0.115 0.000 2.045 53 Q HA -0.293 4.047 4.340 -0.000 0.000 0.206 53 Q C 2.218 178.308 176.000 0.149 0.000 0.991 53 Q CA 2.814 58.691 55.803 0.123 0.000 0.851 53 Q CB -0.796 27.987 28.738 0.075 0.000 0.911 53 Q HN 0.851 nan 8.270 nan 0.000 0.418 54 K N -0.320 120.144 120.400 0.107 0.000 2.026 54 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 54 K C 2.200 178.860 176.600 0.100 0.000 1.048 54 K CA 1.403 57.746 56.287 0.092 0.000 0.929 54 K CB -0.386 32.150 32.500 0.060 0.000 0.713 54 K HN 0.535 nan 8.250 nan 0.000 0.439 55 I N 0.155 120.781 120.570 0.094 0.000 2.069 55 I HA -0.345 3.825 4.170 -0.000 0.000 0.237 55 I C 2.082 178.229 176.117 0.051 0.000 1.053 55 I CA 1.727 63.056 61.300 0.048 0.000 1.311 55 I CB -0.441 37.577 38.000 0.030 0.000 1.030 55 I HN 0.227 nan 8.210 nan 0.000 0.398 56 Y N 0.421 120.748 120.300 0.046 0.000 2.274 56 Y HA -0.294 4.256 4.550 -0.000 0.000 0.290 56 Y C 2.410 178.410 175.900 0.166 0.000 1.145 56 Y CA 1.771 59.915 58.100 0.074 0.000 1.203 56 Y CB -0.241 38.286 38.460 0.111 0.000 0.984 56 Y HN 0.277 nan 8.280 nan 0.000 0.533 57 D N -0.041 120.533 120.400 0.291 0.000 2.149 57 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 57 D C 1.338 177.736 176.300 0.164 0.000 0.972 57 D CA 1.278 55.427 54.000 0.248 0.000 0.835 57 D CB -0.036 40.865 40.800 0.169 0.000 0.966 57 D HN 0.285 nan 8.370 nan 0.000 0.476 58 D N -0.566 119.899 120.400 0.109 0.000 2.117 58 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 58 D C 1.846 178.172 176.300 0.043 0.000 0.982 58 D CA 0.654 54.691 54.000 0.063 0.000 0.828 58 D CB -0.666 40.160 40.800 0.042 0.000 0.967 58 D HN 0.341 nan 8.370 nan 0.000 0.464 59 Y N 0.416 120.648 120.300 -0.113 0.000 2.165 59 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 59 Y C 1.900 177.695 175.900 -0.175 0.000 1.155 59 Y CA 1.476 59.443 58.100 -0.220 0.000 1.164 59 Y CB -0.564 37.632 38.460 -0.439 0.000 0.978 59 Y HN -0.040 nan 8.280 nan 0.000 0.513 60 Y N 0.117 120.296 120.300 -0.202 0.000 2.220 60 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 60 Y C 2.668 178.451 175.900 -0.194 0.000 1.129 60 Y CA 1.928 59.870 58.100 -0.263 0.000 1.161 60 Y CB -0.985 37.448 38.460 -0.045 0.000 0.997 60 Y HN 0.106 nan 8.280 nan 0.000 0.522 61 T N -0.714 113.864 114.554 0.041 0.000 2.951 61 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 61 T C 1.464 176.140 174.700 -0.038 0.000 1.073 61 T CA 1.097 63.204 62.100 0.011 0.000 1.134 61 T CB -0.218 68.666 68.868 0.026 0.000 0.884 61 T HN 0.403 nan 8.240 nan 0.000 0.479 62 Q N 0.948 120.698 119.800 -0.083 0.000 2.444 62 Q HA 0.065 4.405 4.340 -0.000 0.000 0.206 62 Q C 1.737 177.659 176.000 -0.129 0.000 0.948 62 Q CA 0.989 56.741 55.803 -0.085 0.000 0.946 62 Q CB 0.116 28.816 28.738 -0.062 0.000 1.027 62 Q HN 0.713 nan 8.270 nan 0.000 0.513 63 T N -5.154 109.287 114.554 -0.187 0.000 3.130 63 T HA 0.038 4.388 4.350 -0.000 0.000 0.288 63 T C 1.677 176.315 174.700 -0.104 0.000 0.936 63 T CA 0.342 62.331 62.100 -0.185 0.000 0.897 63 T CB 0.063 68.707 68.868 -0.372 0.000 1.178 63 T HN 0.152 nan 8.240 nan 0.000 0.543 64 S N 2.787 118.449 115.700 -0.063 0.000 2.365 64 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 64 S C 2.377 176.966 174.600 -0.019 0.000 1.039 64 S CA 1.259 59.445 58.200 -0.022 0.000 1.033 64 S CB -1.156 62.039 63.200 -0.010 0.000 0.887 64 S HN 0.792 nan 8.310 nan 0.000 0.447 65 A N 1.967 124.774 122.820 -0.022 0.000 1.902 65 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 65 A C 2.434 180.010 177.584 -0.014 0.000 1.181 65 A CA 1.535 53.563 52.037 -0.014 0.000 0.623 65 A CB -0.864 18.128 19.000 -0.013 0.000 0.818 65 A HN 0.556 nan 8.150 nan 0.000 0.443 66 L N -1.275 119.933 121.223 -0.024 0.000 2.005 66 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 66 L C 2.912 179.772 176.870 -0.018 0.000 1.072 66 L CA 1.491 56.318 54.840 -0.022 0.000 0.744 66 L CB -0.582 41.460 42.059 -0.028 0.000 0.895 66 L HN 0.378 nan 8.230 nan 0.000 0.433 67 R N -0.228 120.260 120.500 -0.020 0.000 2.115 67 R HA -0.282 4.058 4.340 -0.000 0.000 0.239 67 R C 2.311 178.609 176.300 -0.004 0.000 1.133 67 R CA 2.136 58.233 56.100 -0.006 0.000 0.935 67 R CB -0.554 29.751 30.300 0.008 0.000 0.853 67 R HN 0.418 nan 8.270 nan 0.000 0.433 68 Q N 0.559 120.360 119.800 0.002 0.000 2.061 68 Q HA -0.292 4.048 4.340 -0.000 0.000 0.204 68 Q C 2.198 178.205 176.000 0.012 0.000 0.984 68 Q CA 2.051 57.862 55.803 0.013 0.000 0.846 68 Q CB 0.009 28.756 28.738 0.016 0.000 0.902 68 Q HN 0.198 nan 8.270 nan 0.000 0.421 69 Q N 0.185 119.988 119.800 0.005 0.000 2.124 69 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 69 Q C 1.830 177.827 176.000 -0.005 0.000 0.977 69 Q CA 1.327 57.134 55.803 0.006 0.000 0.850 69 Q CB -0.306 28.433 28.738 0.001 0.000 0.901 69 Q HN 0.451 nan 8.270 nan 0.000 0.429 70 L N -0.390 120.820 121.223 -0.021 0.000 2.109 70 L HA 0.044 4.384 4.340 -0.000 0.000 0.207 70 L C 1.996 178.822 176.870 -0.074 0.000 1.086 70 L CA 1.417 56.231 54.840 -0.043 0.000 0.760 70 L CB -0.412 41.620 42.059 -0.044 0.000 0.910 70 L HN 0.361 nan 8.230 nan 0.000 0.437 71 I N -1.184 119.339 120.570 -0.078 0.000 2.208 71 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 71 I C 2.646 178.667 176.117 -0.161 0.000 1.097 71 I CA 1.613 62.814 61.300 -0.165 0.000 1.363 71 I CB -0.394 37.550 38.000 -0.093 0.000 1.051 71 I HN 0.327 nan 8.210 nan 0.000 0.413 72 S N 0.327 116.033 115.700 0.010 0.000 2.355 72 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 72 S C 2.104 176.757 174.600 0.088 0.000 1.031 72 S CA 1.248 59.519 58.200 0.119 0.000 0.993 72 S CB -0.026 63.233 63.200 0.099 0.000 0.859 72 S HN 0.224 nan 8.310 nan 0.000 0.453 73 K N 1.085 121.503 120.400 0.030 0.000 2.097 73 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 73 K C 2.486 179.112 176.600 0.044 0.000 1.049 73 K CA 0.659 56.968 56.287 0.036 0.000 0.933 73 K CB -0.639 31.861 32.500 0.001 0.000 0.717 73 K HN 0.269 nan 8.250 nan 0.000 0.442 74 R N -0.011 120.468 120.500 -0.035 0.000 2.081 74 R HA -0.130 4.209 4.340 -0.000 0.000 0.235 74 R C 2.239 178.570 176.300 0.051 0.000 1.131 74 R CA 1.237 57.314 56.100 -0.039 0.000 0.960 74 R CB -0.889 29.312 30.300 -0.165 0.000 0.856 74 R HN 0.328 nan 8.270 nan 0.000 0.436 75 Y N 0.867 121.214 120.300 0.079 0.000 2.181 75 Y HA -0.022 4.528 4.550 -0.000 0.000 0.288 75 Y C 2.532 178.476 175.900 0.074 0.000 1.146 75 Y CA 1.704 59.844 58.100 0.067 0.000 1.164 75 Y CB -0.600 37.885 38.460 0.041 0.000 0.982 75 Y HN 0.388 nan 8.280 nan 0.000 0.515 76 E N -1.084 119.258 120.200 0.236 0.000 2.072 76 E HA -0.255 4.095 4.350 -0.000 0.000 0.191 76 E C 2.012 178.715 176.600 0.172 0.000 0.985 76 E CA 0.924 57.423 56.400 0.166 0.000 0.801 76 E CB -0.357 29.422 29.700 0.131 0.000 0.750 76 E HN 0.488 nan 8.360 nan 0.000 0.452 77 Y N 1.867 122.196 120.300 0.048 0.000 2.053 77 Y HA -0.287 4.263 4.550 -0.000 0.000 0.277 77 Y C 1.785 177.708 175.900 0.039 0.000 1.159 77 Y CA 2.476 60.594 58.100 0.031 0.000 1.125 77 Y CB -0.638 37.831 38.460 0.014 0.000 0.969 77 Y HN 0.075 nan 8.280 nan 0.000 0.492 78 N N -0.019 118.728 118.700 0.079 0.000 2.149 78 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 78 N C 1.991 177.489 175.510 -0.020 0.000 1.019 78 N CA 1.418 54.457 53.050 -0.018 0.000 0.857 78 N CB -0.477 38.071 38.487 0.102 0.000 0.997 78 N HN 0.519 nan 8.380 nan 0.000 0.426 79 A N 0.876 123.719 122.820 0.039 0.000 1.873 79 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 79 A C 2.125 179.696 177.584 -0.021 0.000 1.193 79 A CA 1.290 53.339 52.037 0.020 0.000 0.629 79 A CB -0.902 18.125 19.000 0.045 0.000 0.826 79 A HN 0.226 nan 8.150 nan 0.000 0.447 80 L N -0.809 120.393 121.223 -0.036 0.000 2.056 80 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 80 L C 2.537 179.343 176.870 -0.107 0.000 1.078 80 L CA 0.949 55.755 54.840 -0.057 0.000 0.749 80 L CB -0.514 41.522 42.059 -0.037 0.000 0.901 80 L HN 0.359 nan 8.230 nan 0.000 0.433 81 L N -0.352 120.751 121.223 -0.199 0.000 2.127 81 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 81 L C 2.437 179.241 176.870 -0.110 0.000 1.089 81 L CA 1.781 56.499 54.840 -0.203 0.000 0.757 81 L CB -0.806 41.069 42.059 -0.307 0.000 0.899 81 L HN 0.472 nan 8.230 nan 0.000 0.434 82 T N -3.186 111.320 114.554 -0.080 0.000 3.107 82 T HA 0.365 4.715 4.350 -0.000 0.000 0.249 82 T C 0.812 175.492 174.700 -0.033 0.000 1.096 82 T CA 0.092 62.165 62.100 -0.046 0.000 1.012 82 T CB -0.106 68.744 68.868 -0.030 0.000 0.977 82 T HN 0.190 nan 8.240 nan 0.000 0.527 83 A N 1.923 124.721 122.820 -0.036 0.000 2.520 83 A HA 0.456 4.776 4.320 -0.000 0.000 0.235 83 A C 1.851 179.423 177.584 -0.021 0.000 1.065 83 A CA 0.121 52.144 52.037 -0.024 0.000 0.764 83 A CB 0.099 19.086 19.000 -0.023 0.000 1.002 83 A HN 0.518 nan 8.150 nan 0.000 0.502 84 S N 1.159 116.850 115.700 -0.015 0.000 2.359 84 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 84 S C 0.912 175.504 174.600 -0.012 0.000 1.039 84 S CA 1.443 59.636 58.200 -0.012 0.000 1.042 84 S CB -0.679 62.515 63.200 -0.009 0.000 0.915 84 S HN 1.500 nan 8.310 nan 0.000 0.439 85 S N 2.035 117.728 115.700 -0.012 0.000 2.622 85 S HA 0.606 5.076 4.470 -0.000 0.000 0.283 85 S C -3.066 171.526 174.600 -0.013 0.000 1.197 85 S CA -1.577 56.616 58.200 -0.011 0.000 1.146 85 S CB 0.806 64.002 63.200 -0.007 0.000 1.007 85 S HN 0.074 nan 8.310 nan 0.000 0.478 86 P HA 0.213 nan 4.420 nan 0.000 0.265 86 P C -0.796 176.495 177.300 -0.015 0.000 1.193 86 P CA 0.082 63.168 63.100 -0.023 0.000 0.765 86 P CB 0.379 32.060 31.700 -0.031 0.000 0.823 87 D N 1.927 122.319 120.400 -0.012 0.000 2.473 87 D HA 0.046 4.686 4.640 -0.000 0.000 0.226 87 D C 1.101 177.402 176.300 0.002 0.000 1.089 87 D CA -0.206 53.792 54.000 -0.003 0.000 0.883 87 D CB 0.645 41.446 40.800 0.002 0.000 1.029 87 D HN 0.329 nan 8.370 nan 0.000 0.517 88 T N 0.979 115.536 114.554 0.004 0.000 3.007 88 T HA -0.038 4.312 4.350 -0.000 0.000 0.270 88 T C 1.596 176.309 174.700 0.022 0.000 1.107 88 T CA 1.105 63.212 62.100 0.012 0.000 1.118 88 T CB 0.101 68.976 68.868 0.011 0.000 0.889 88 T HN 0.256 nan 8.240 nan 0.000 0.506 89 A N 1.650 124.481 122.820 0.019 0.000 1.898 89 A HA 0.160 4.480 4.320 -0.000 0.000 0.214 89 A C 2.441 180.043 177.584 0.029 0.000 1.183 89 A CA 1.050 53.100 52.037 0.022 0.000 0.622 89 A CB -0.410 18.599 19.000 0.016 0.000 0.824 89 A HN 0.547 nan 8.150 nan 0.000 0.444 90 K N -0.229 120.187 120.400 0.027 0.000 2.057 90 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 90 K C 1.764 178.397 176.600 0.055 0.000 1.049 90 K CA 1.552 57.859 56.287 0.034 0.000 0.931 90 K CB -0.392 32.123 32.500 0.026 0.000 0.714 90 K HN 0.524 nan 8.250 nan 0.000 0.440 91 I N 1.654 122.256 120.570 0.053 0.000 2.179 91 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 91 I C 1.941 178.146 176.117 0.148 0.000 1.088 91 I CA 1.066 62.423 61.300 0.095 0.000 1.357 91 I CB -0.378 37.647 38.000 0.042 0.000 1.051 91 I HN 0.197 nan 8.210 nan 0.000 0.409 92 N N 1.051 119.807 118.700 0.095 0.000 2.223 92 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 92 N C 1.907 177.453 175.510 0.060 0.000 1.016 92 N CA 1.545 54.642 53.050 0.079 0.000 0.863 92 N CB -0.248 38.269 38.487 0.050 0.000 0.983 92 N HN 0.379 nan 8.380 nan 0.000 0.429 93 A N 0.682 123.535 122.820 0.055 0.000 1.902 93 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 93 A C 2.495 180.103 177.584 0.040 0.000 1.181 93 A CA 1.175 53.235 52.037 0.039 0.000 0.623 93 A CB -0.667 18.354 19.000 0.034 0.000 0.818 93 A HN 0.110 nan 8.150 nan 0.000 0.443 94 V N -0.310 119.646 119.914 0.070 0.000 2.548 94 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 94 V C 2.962 179.063 176.094 0.012 0.000 1.055 94 V CA 1.575 63.916 62.300 0.069 0.000 1.065 94 V CB -0.904 31.006 31.823 0.145 0.000 0.681 94 V HN 0.604 nan 8.190 nan 0.000 0.462 95 A N -0.268 122.563 122.820 0.018 0.000 1.972 95 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 95 A C 2.462 180.001 177.584 -0.075 0.000 1.169 95 A CA 1.928 53.904 52.037 -0.102 0.000 0.635 95 A CB -0.376 18.602 19.000 -0.036 0.000 0.810 95 A HN 0.416 nan 8.150 nan 0.000 0.446 96 K N -0.401 119.984 120.400 -0.026 0.000 2.103 96 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 96 K C 1.900 178.483 176.600 -0.028 0.000 1.052 96 K CA 1.424 57.697 56.287 -0.023 0.000 0.945 96 K CB -0.431 32.065 32.500 -0.006 0.000 0.722 96 K HN 0.828 nan 8.250 nan 0.000 0.443 97 E N 0.059 120.245 120.200 -0.023 0.000 2.106 97 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 97 E C 2.103 178.679 176.600 -0.040 0.000 0.984 97 E CA 1.455 57.843 56.400 -0.021 0.000 0.806 97 E CB -0.195 29.501 29.700 -0.007 0.000 0.750 97 E HN 0.386 nan 8.360 nan 0.000 0.458 98 M N 0.545 120.104 119.600 -0.068 0.000 2.175 98 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 98 M C 2.425 178.678 176.300 -0.079 0.000 1.063 98 M CA 1.206 56.450 55.300 -0.093 0.000 1.119 98 M CB -0.198 32.300 32.600 -0.170 0.000 1.377 98 M HN 0.095 nan 8.290 nan 0.000 0.415 99 E N 0.527 120.683 120.200 -0.074 0.000 2.031 99 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 99 E C 1.879 178.455 176.600 -0.039 0.000 0.994 99 E CA 1.855 58.221 56.400 -0.056 0.000 0.800 99 E CB 0.126 29.798 29.700 -0.048 0.000 0.752 99 E HN 0.383 nan 8.360 nan 0.000 0.447 100 S N 1.045 116.726 115.700 -0.032 0.000 2.359 100 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 100 S C 2.059 176.645 174.600 -0.023 0.000 1.039 100 S CA 1.448 59.634 58.200 -0.023 0.000 1.042 100 S CB -0.442 62.748 63.200 -0.018 0.000 0.915 100 S HN 0.269 nan 8.310 nan 0.000 0.439 101 L N 1.062 122.269 121.223 -0.027 0.000 2.012 101 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 101 L C 2.837 179.692 176.870 -0.024 0.000 1.073 101 L CA 1.380 56.205 54.840 -0.025 0.000 0.748 101 L CB -1.266 40.776 42.059 -0.028 0.000 0.891 101 L HN 0.454 nan 8.230 nan 0.000 0.431 102 G N -1.126 107.655 108.800 -0.032 0.000 2.446 102 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 102 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 102 G C 1.503 176.391 174.900 -0.019 0.000 1.168 102 G CA 0.497 45.580 45.100 -0.028 0.000 0.771 102 G HN 0.381 nan 8.290 nan 0.000 0.551 103 Q N 0.043 119.831 119.800 -0.021 0.000 2.061 103 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 103 Q C 2.665 178.659 176.000 -0.010 0.000 0.984 103 Q CA 1.572 57.365 55.803 -0.016 0.000 0.846 103 Q CB -0.148 28.580 28.738 -0.017 0.000 0.902 103 Q HN 0.418 nan 8.270 nan 0.000 0.421 104 K N 0.095 120.489 120.400 -0.010 0.000 2.097 104 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 104 K C 1.966 178.567 176.600 0.003 0.000 1.049 104 K CA 0.912 57.195 56.287 -0.006 0.000 0.933 104 K CB -0.097 32.398 32.500 -0.009 0.000 0.717 104 K HN 0.076 nan 8.250 nan 0.000 0.442 105 L N 1.203 122.430 121.223 0.007 0.000 2.095 105 L HA -0.083 4.257 4.340 -0.000 0.000 0.204 105 L C 1.188 178.085 176.870 0.044 0.000 1.080 105 L CA 1.828 56.686 54.840 0.030 0.000 0.759 105 L CB -0.213 41.859 42.059 0.023 0.000 0.914 105 L HN 0.028 nan 8.230 nan 0.000 0.439 106 D N -0.380 120.030 120.400 0.016 0.000 2.182 106 D HA -0.233 4.407 4.640 -0.000 0.000 0.201 106 D C 2.041 178.336 176.300 -0.008 0.000 0.986 106 D CA 1.260 55.260 54.000 0.001 0.000 0.847 106 D CB 0.058 40.852 40.800 -0.011 0.000 0.942 106 D HN 0.524 nan 8.370 nan 0.000 0.467 107 E N -0.011 120.188 120.200 -0.003 0.000 2.106 107 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 107 E C 1.798 178.395 176.600 -0.005 0.000 0.984 107 E CA 0.794 57.189 56.400 -0.009 0.000 0.806 107 E CB 0.226 29.922 29.700 -0.007 0.000 0.750 107 E HN 0.156 nan 8.360 nan 0.000 0.458 108 Q N 0.288 120.105 119.800 0.028 0.000 2.046 108 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 108 Q C 2.224 178.225 176.000 0.003 0.000 0.975 108 Q CA 1.056 56.901 55.803 0.069 0.000 0.836 108 Q CB -0.343 28.495 28.738 0.166 0.000 0.896 108 Q HN 0.295 nan 8.270 nan 0.000 0.428 109 R N 0.115 120.600 120.500 -0.026 0.000 2.139 109 R HA -0.111 4.229 4.340 -0.000 0.000 0.243 109 R C 2.299 178.461 176.300 -0.230 0.000 1.145 109 R CA 1.276 57.226 56.100 -0.250 0.000 0.976 109 R CB -0.264 29.947 30.300 -0.148 0.000 0.866 109 R HN 0.090 nan 8.270 nan 0.000 0.449 110 V N 0.440 120.277 119.914 -0.128 0.000 2.407 110 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 110 V C 2.345 178.370 176.094 -0.115 0.000 1.041 110 V CA 1.569 63.804 62.300 -0.108 0.000 1.040 110 V CB -0.248 31.536 31.823 -0.066 0.000 0.671 110 V HN 0.176 nan 8.190 nan 0.000 0.455 111 K N -0.095 120.246 120.400 -0.099 0.000 2.044 111 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 111 K C 2.282 178.801 176.600 -0.135 0.000 1.049 111 K CA 1.991 58.225 56.287 -0.087 0.000 0.927 111 K CB -0.649 31.820 32.500 -0.052 0.000 0.713 111 K HN 0.673 nan 8.250 nan 0.000 0.443 112 R N 0.946 121.311 120.500 -0.226 0.000 2.070 112 R HA -0.181 4.159 4.340 -0.000 0.000 0.233 112 R C 1.744 177.867 176.300 -0.295 0.000 1.137 112 R CA 2.401 58.288 56.100 -0.355 0.000 0.945 112 R CB -0.571 29.291 30.300 -0.731 0.000 0.845 112 R HN 0.275 nan 8.270 nan 0.000 0.430 113 D N 0.126 120.365 120.400 -0.268 0.000 2.182 113 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 113 D C 1.961 178.196 176.300 -0.110 0.000 0.986 113 D CA 1.109 55.005 54.000 -0.174 0.000 0.847 113 D CB -0.080 40.634 40.800 -0.143 0.000 0.942 113 D HN 0.142 nan 8.370 nan 0.000 0.467 114 V N 1.143 120.996 119.914 -0.101 0.000 2.379 114 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 114 V C 2.489 178.548 176.094 -0.059 0.000 1.044 114 V CA 1.547 63.807 62.300 -0.067 0.000 1.036 114 V CB -0.688 31.101 31.823 -0.056 0.000 0.664 114 V HN 0.176 nan 8.190 nan 0.000 0.453 115 A N 0.083 122.859 122.820 -0.072 0.000 1.873 115 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 115 A C 2.250 179.812 177.584 -0.036 0.000 1.193 115 A CA 2.452 54.458 52.037 -0.053 0.000 0.629 115 A CB -0.571 18.391 19.000 -0.063 0.000 0.826 115 A HN 0.416 nan 8.150 nan 0.000 0.447 116 M N -0.486 119.088 119.600 -0.043 0.000 2.073 116 M HA -0.220 4.260 4.480 -0.000 0.000 0.258 116 M C 2.569 178.866 176.300 -0.006 0.000 1.070 116 M CA 1.943 57.238 55.300 -0.008 0.000 1.103 116 M CB -1.713 30.891 32.600 0.006 0.000 1.321 116 M HN 0.511 nan 8.290 nan 0.000 0.405 117 A N -0.084 122.726 122.820 -0.017 0.000 1.883 117 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 117 A C 2.099 179.677 177.584 -0.010 0.000 1.186 117 A CA 1.910 53.939 52.037 -0.013 0.000 0.624 117 A CB -0.903 18.086 19.000 -0.020 0.000 0.822 117 A HN 0.645 nan 8.150 nan 0.000 0.444 118 Q N -1.021 118.770 119.800 -0.014 0.000 2.170 118 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 118 Q C 1.768 177.765 176.000 -0.005 0.000 0.976 118 Q CA 1.215 57.012 55.803 -0.011 0.000 0.858 118 Q CB -0.291 28.438 28.738 -0.014 0.000 0.907 118 Q HN 0.664 nan 8.270 nan 0.000 0.433 119 A N 0.154 122.972 122.820 -0.002 0.000 2.411 119 A HA 0.373 4.693 4.320 -0.000 0.000 0.251 119 A C 0.957 178.545 177.584 0.007 0.000 1.317 119 A CA 0.335 52.374 52.037 0.004 0.000 0.904 119 A CB -0.514 18.491 19.000 0.009 0.000 0.993 119 A HN 0.343 nan 8.150 nan 0.000 0.504 120 G N 0.296 109.098 108.800 0.004 0.000 2.395 120 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.292 120 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.292 120 G C -0.150 174.755 174.900 0.008 0.000 0.953 120 G CA 0.832 45.934 45.100 0.004 0.000 1.207 120 G HN 0.603 nan 8.290 nan 0.000 0.503 121 I N 0.676 121.253 120.570 0.012 0.000 2.466 121 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 121 I C -1.219 174.908 176.117 0.016 0.000 1.026 121 I CA -2.295 59.016 61.300 0.017 0.000 1.078 121 I CB 1.584 39.602 38.000 0.030 0.000 1.249 121 I HN 0.005 nan 8.210 nan 0.000 0.429 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.106 63.100 0.009 0.000 0.800 122 P CB 0.000 31.704 31.700 0.006 0.000 0.726