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_F DATA FIRST_RESID 44 DATA SEQUENCE LTTEQQATAQ KIYDDYYTQT SALRQQLISK RYEYNALLTA SSPDTAKINA DATA SEQUENCE VAKEMESLGQ KLDEQRVKRD VAMAQAGI 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 44 L HA 0.000 nan 4.340 nan 0.000 0.000 44 L C 0.000 176.869 176.870 -0.002 0.000 0.000 44 L CA 0.000 54.838 54.840 -0.004 0.000 0.000 44 L CB 0.000 42.057 42.059 -0.003 0.000 0.000 45 T N 1.113 115.668 114.554 0.001 0.000 2.900 45 T HA 0.108 4.458 4.350 -0.000 0.000 0.307 45 T C 1.438 176.140 174.700 0.003 0.000 1.065 45 T CA 0.859 62.960 62.100 0.002 0.000 1.105 45 T CB 1.605 70.475 68.868 0.004 0.000 0.979 45 T HN 0.512 nan 8.240 nan 0.000 0.544 46 T N -0.044 114.512 114.554 0.003 0.000 2.643 46 T HA -0.164 4.186 4.350 -0.000 0.000 0.264 46 T C 1.950 176.655 174.700 0.007 0.000 1.045 46 T CA 1.673 63.775 62.100 0.004 0.000 1.155 46 T CB -0.663 68.208 68.868 0.004 0.000 0.863 46 T HN 0.525 nan 8.240 nan 0.000 0.420 47 E N 1.264 121.469 120.200 0.008 0.000 2.114 47 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 47 E C 2.405 179.013 176.600 0.013 0.000 1.008 47 E CA 2.134 58.540 56.400 0.010 0.000 0.810 47 E CB -0.932 28.774 29.700 0.009 0.000 0.739 47 E HN 0.882 nan 8.360 nan 0.000 0.456 48 Q N -0.909 118.898 119.800 0.012 0.000 2.016 48 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 48 Q C 2.893 178.904 176.000 0.018 0.000 0.978 48 Q CA 2.299 58.111 55.803 0.015 0.000 0.833 48 Q CB -0.578 28.166 28.738 0.011 0.000 0.895 48 Q HN 0.719 nan 8.270 nan 0.000 0.427 49 Q N 0.712 120.519 119.800 0.011 0.000 2.133 49 Q HA -0.246 4.094 4.340 -0.000 0.000 0.208 49 Q C 2.114 178.124 176.000 0.018 0.000 0.991 49 Q CA 2.156 57.964 55.803 0.008 0.000 0.867 49 Q CB -1.227 27.512 28.738 0.002 0.000 0.911 49 Q HN 0.556 nan 8.270 nan 0.000 0.417 50 A N -0.068 122.764 122.820 0.020 0.000 1.898 50 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 50 A C 2.564 180.171 177.584 0.039 0.000 1.181 50 A CA 2.222 54.275 52.037 0.027 0.000 0.620 50 A CB -0.794 18.219 19.000 0.022 0.000 0.819 50 A HN 0.581 nan 8.150 nan 0.000 0.442 51 T N 0.334 114.910 114.554 0.037 0.000 2.746 51 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 51 T C 2.213 176.956 174.700 0.071 0.000 1.039 51 T CA 1.628 63.755 62.100 0.045 0.000 1.142 51 T CB -0.426 68.463 68.868 0.035 0.000 0.866 51 T HN 0.586 nan 8.240 nan 0.000 0.444 52 A N 1.032 123.899 122.820 0.078 0.000 1.930 52 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 52 A C 2.283 179.973 177.584 0.177 0.000 1.175 52 A CA 1.693 53.810 52.037 0.134 0.000 0.627 52 A CB -0.667 18.380 19.000 0.079 0.000 0.815 52 A HN 0.375 nan 8.150 nan 0.000 0.443 53 Q N 0.253 120.112 119.800 0.100 0.000 2.084 53 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 53 Q C 2.036 178.126 176.000 0.151 0.000 0.978 53 Q CA 2.280 58.146 55.803 0.106 0.000 0.844 53 Q CB -0.317 28.456 28.738 0.058 0.000 0.898 53 Q HN 0.696 nan 8.270 nan 0.000 0.426 54 K N -0.400 120.068 120.400 0.114 0.000 2.057 54 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 54 K C 1.979 178.647 176.600 0.112 0.000 1.050 54 K CA 1.291 57.638 56.287 0.100 0.000 0.935 54 K CB -0.191 32.349 32.500 0.066 0.000 0.715 54 K HN 0.288 nan 8.250 nan 0.000 0.439 55 I N 0.206 120.847 120.570 0.118 0.000 2.252 55 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 55 I C 1.895 178.049 176.117 0.062 0.000 1.102 55 I CA 1.250 62.591 61.300 0.068 0.000 1.385 55 I CB -0.252 37.770 38.000 0.037 0.000 1.064 55 I HN 0.176 nan 8.210 nan 0.000 0.414 56 Y N 1.016 121.344 120.300 0.045 0.000 2.263 56 Y HA -0.239 4.311 4.550 -0.000 0.000 0.292 56 Y C 2.374 178.379 175.900 0.176 0.000 1.130 56 Y CA 1.313 59.457 58.100 0.073 0.000 1.179 56 Y CB -0.226 38.292 38.460 0.097 0.000 0.998 56 Y HN 0.175 nan 8.280 nan 0.000 0.532 57 D N 0.217 120.805 120.400 0.313 0.000 2.106 57 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 57 D C 1.642 178.050 176.300 0.181 0.000 0.997 57 D CA 1.701 55.853 54.000 0.254 0.000 0.834 57 D CB -0.464 40.433 40.800 0.161 0.000 0.956 57 D HN 0.315 nan 8.370 nan 0.000 0.448 58 D N -0.349 120.123 120.400 0.119 0.000 2.106 58 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 58 D C 1.959 178.286 176.300 0.045 0.000 0.997 58 D CA 0.812 54.852 54.000 0.067 0.000 0.834 58 D CB -0.672 40.154 40.800 0.044 0.000 0.956 58 D HN 0.293 nan 8.370 nan 0.000 0.448 59 Y N 0.411 120.644 120.300 -0.111 0.000 2.081 59 Y HA -0.350 4.200 4.550 0.000 0.000 0.280 59 Y C 2.180 177.985 175.900 -0.158 0.000 1.163 59 Y CA 1.689 59.658 58.100 -0.219 0.000 1.135 59 Y CB -0.747 37.439 38.460 -0.456 0.000 0.970 59 Y HN 0.007 nan 8.280 nan 0.000 0.498 60 Y N -0.473 119.748 120.300 -0.132 0.000 2.200 60 Y HA -0.181 4.369 4.550 -0.000 0.000 0.290 60 Y C 2.988 178.791 175.900 -0.162 0.000 1.137 60 Y CA 1.834 59.807 58.100 -0.212 0.000 1.163 60 Y CB -1.305 37.154 38.460 -0.003 0.000 0.988 60 Y HN 0.154 nan 8.280 nan 0.000 0.518 61 T N -0.295 114.312 114.554 0.087 0.000 2.607 61 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 61 T C 1.798 176.484 174.700 -0.023 0.000 1.049 61 T CA 2.090 64.213 62.100 0.038 0.000 1.162 61 T CB -0.216 68.678 68.868 0.044 0.000 0.863 61 T HN 0.426 nan 8.240 nan 0.000 0.424 62 Q N 0.002 119.767 119.800 -0.058 0.000 2.364 62 Q HA -0.033 4.307 4.340 -0.000 0.000 0.207 62 Q C 1.967 177.893 176.000 -0.123 0.000 0.970 62 Q CA 1.521 57.277 55.803 -0.077 0.000 0.888 62 Q CB 0.021 28.721 28.738 -0.063 0.000 0.951 62 Q HN 0.665 nan 8.270 nan 0.000 0.469 63 T N -4.138 110.289 114.554 -0.212 0.000 3.085 63 T HA 0.195 4.545 4.350 -0.000 0.000 0.264 63 T C 1.454 176.077 174.700 -0.128 0.000 1.019 63 T CA 0.186 62.152 62.100 -0.224 0.000 0.910 63 T CB 0.590 69.177 68.868 -0.468 0.000 1.059 63 T HN 0.014 nan 8.240 nan 0.000 0.542 64 S N 2.008 117.662 115.700 -0.077 0.000 2.351 64 S HA -0.097 4.373 4.470 -0.000 0.000 0.220 64 S C 2.487 177.074 174.600 -0.021 0.000 1.035 64 S CA 1.576 59.760 58.200 -0.028 0.000 1.031 64 S CB -0.935 62.259 63.200 -0.010 0.000 0.928 64 S HN 0.743 nan 8.310 nan 0.000 0.433 65 A N 1.066 123.873 122.820 -0.022 0.000 1.940 65 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 65 A C 2.159 179.735 177.584 -0.014 0.000 1.176 65 A CA 1.667 53.697 52.037 -0.013 0.000 0.631 65 A CB -0.850 18.143 19.000 -0.012 0.000 0.814 65 A HN 0.542 nan 8.150 nan 0.000 0.446 66 L N -0.279 120.927 121.223 -0.027 0.000 2.027 66 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 66 L C 2.474 179.333 176.870 -0.019 0.000 1.074 66 L CA 1.813 56.637 54.840 -0.026 0.000 0.745 66 L CB -0.712 41.322 42.059 -0.041 0.000 0.898 66 L HN 0.346 nan 8.230 nan 0.000 0.433 67 R N -1.190 119.298 120.500 -0.022 0.000 2.096 67 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 67 R C 2.246 178.551 176.300 0.008 0.000 1.127 67 R CA 1.462 57.561 56.100 -0.001 0.000 0.968 67 R CB -0.264 30.045 30.300 0.016 0.000 0.861 67 R HN 0.395 nan 8.270 nan 0.000 0.440 68 Q N 0.911 120.718 119.800 0.011 0.000 2.124 68 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 68 Q C 1.837 177.855 176.000 0.029 0.000 0.977 68 Q CA 1.671 57.489 55.803 0.025 0.000 0.850 68 Q CB 0.088 28.840 28.738 0.022 0.000 0.901 68 Q HN 0.329 nan 8.270 nan 0.000 0.429 69 Q N -0.835 118.975 119.800 0.016 0.000 2.119 69 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 69 Q C 1.834 177.842 176.000 0.013 0.000 0.972 69 Q CA 1.144 56.957 55.803 0.017 0.000 0.847 69 Q CB -0.064 28.679 28.738 0.008 0.000 0.903 69 Q HN 0.328 nan 8.270 nan 0.000 0.433 70 L N 0.410 121.632 121.223 -0.002 0.000 2.072 70 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 70 L C 1.880 178.727 176.870 -0.039 0.000 1.079 70 L CA 1.451 56.278 54.840 -0.022 0.000 0.752 70 L CB -0.285 41.758 42.059 -0.026 0.000 0.906 70 L HN 0.206 nan 8.230 nan 0.000 0.436 71 I N -1.418 119.133 120.570 -0.031 0.000 2.163 71 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 71 I C 2.669 178.772 176.117 -0.023 0.000 1.085 71 I CA 1.598 62.849 61.300 -0.081 0.000 1.347 71 I CB -0.488 37.507 38.000 -0.008 0.000 1.044 71 I HN 0.310 nan 8.210 nan 0.000 0.408 72 S N 0.553 116.308 115.700 0.093 0.000 2.356 72 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 72 S C 2.139 176.827 174.600 0.145 0.000 1.032 72 S CA 1.363 59.670 58.200 0.180 0.000 1.005 72 S CB -0.064 63.205 63.200 0.116 0.000 0.867 72 S HN 0.228 nan 8.310 nan 0.000 0.449 73 K N 0.985 121.428 120.400 0.071 0.000 2.057 73 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 73 K C 2.728 179.372 176.600 0.074 0.000 1.049 73 K CA 1.576 57.901 56.287 0.064 0.000 0.931 73 K CB -1.029 31.484 32.500 0.021 0.000 0.714 73 K HN 0.494 nan 8.250 nan 0.000 0.440 74 R N 0.821 121.316 120.500 -0.007 0.000 2.083 74 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 74 R C 2.373 178.719 176.300 0.075 0.000 1.137 74 R CA 1.975 58.062 56.100 -0.022 0.000 0.951 74 R CB -1.800 28.406 30.300 -0.156 0.000 0.851 74 R HN 0.245 nan 8.270 nan 0.000 0.434 75 Y N 0.787 121.139 120.300 0.086 0.000 2.081 75 Y HA -0.223 4.327 4.550 -0.000 0.000 0.280 75 Y C 2.585 178.533 175.900 0.079 0.000 1.163 75 Y CA 1.755 59.898 58.100 0.072 0.000 1.135 75 Y CB -0.705 37.782 38.460 0.045 0.000 0.970 75 Y HN 0.542 nan 8.280 nan 0.000 0.498 76 E N -0.810 119.541 120.200 0.252 0.000 2.049 76 E HA -0.345 4.005 4.350 -0.000 0.000 0.198 76 E C 2.172 178.868 176.600 0.160 0.000 1.007 76 E CA 1.706 58.205 56.400 0.166 0.000 0.809 76 E CB -0.554 29.226 29.700 0.133 0.000 0.749 76 E HN 0.546 nan 8.360 nan 0.000 0.450 77 Y N 1.431 121.761 120.300 0.049 0.000 2.114 77 Y HA -0.267 4.282 4.550 -0.000 0.000 0.282 77 Y C 1.737 177.658 175.900 0.035 0.000 1.165 77 Y CA 2.475 60.593 58.100 0.030 0.000 1.148 77 Y CB -0.456 38.012 38.460 0.013 0.000 0.972 77 Y HN 0.112 nan 8.280 nan 0.000 0.504 78 N N -0.084 118.658 118.700 0.070 0.000 2.244 78 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 78 N C 1.953 177.444 175.510 -0.031 0.000 1.016 78 N CA 1.030 54.062 53.050 -0.030 0.000 0.866 78 N CB -0.352 38.191 38.487 0.093 0.000 0.980 78 N HN 0.494 nan 8.380 nan 0.000 0.430 79 A N 0.898 123.735 122.820 0.027 0.000 1.877 79 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 79 A C 2.077 179.643 177.584 -0.029 0.000 1.186 79 A CA 1.057 53.102 52.037 0.013 0.000 0.620 79 A CB -0.779 18.243 19.000 0.036 0.000 0.822 79 A HN 0.189 nan 8.150 nan 0.000 0.443 80 L N -0.638 120.556 121.223 -0.048 0.000 2.017 80 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 80 L C 2.571 179.372 176.870 -0.115 0.000 1.073 80 L CA 1.079 55.878 54.840 -0.069 0.000 0.745 80 L CB -0.638 41.387 42.059 -0.057 0.000 0.894 80 L HN 0.363 nan 8.230 nan 0.000 0.432 81 L N -0.187 120.912 121.223 -0.207 0.000 2.081 81 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 81 L C 2.369 179.175 176.870 -0.107 0.000 1.080 81 L CA 1.944 56.663 54.840 -0.201 0.000 0.754 81 L CB -0.828 41.053 42.059 -0.296 0.000 0.893 81 L HN 0.491 nan 8.230 nan 0.000 0.433 82 T N -3.143 111.364 114.554 -0.079 0.000 3.144 82 T HA 0.415 4.765 4.350 -0.000 0.000 0.249 82 T C 0.694 175.374 174.700 -0.033 0.000 1.089 82 T CA 0.068 62.142 62.100 -0.045 0.000 0.989 82 T CB -0.109 68.743 68.868 -0.027 0.000 0.992 82 T HN 0.210 nan 8.240 nan 0.000 0.540 83 A N 1.878 124.676 122.820 -0.038 0.000 2.406 83 A HA 0.517 4.837 4.320 -0.000 0.000 0.243 83 A C 1.863 179.433 177.584 -0.022 0.000 1.082 83 A CA 0.056 52.078 52.037 -0.026 0.000 0.786 83 A CB 0.242 19.227 19.000 -0.025 0.000 1.029 83 A HN 0.505 nan 8.150 nan 0.000 0.495 84 S N 0.573 116.263 115.700 -0.016 0.000 2.356 84 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 84 S C 0.922 175.515 174.600 -0.013 0.000 1.032 84 S CA 1.115 59.307 58.200 -0.013 0.000 1.005 84 S CB -0.632 62.562 63.200 -0.010 0.000 0.867 84 S HN 1.657 nan 8.310 nan 0.000 0.449 85 S N 2.391 118.084 115.700 -0.013 0.000 2.601 85 S HA 0.653 5.123 4.470 -0.000 0.000 0.312 85 S C -3.038 171.553 174.600 -0.015 0.000 1.107 85 S CA -1.543 56.650 58.200 -0.012 0.000 1.129 85 S CB 0.823 64.017 63.200 -0.008 0.000 0.982 85 S HN 0.102 nan 8.310 nan 0.000 0.469 86 P HA 0.239 nan 4.420 nan 0.000 0.266 86 P C -0.875 176.414 177.300 -0.018 0.000 1.195 86 P CA 0.116 63.200 63.100 -0.027 0.000 0.768 86 P CB 0.356 32.037 31.700 -0.033 0.000 0.838 87 D N 1.177 121.567 120.400 -0.017 0.000 2.461 87 D HA 0.128 4.768 4.640 -0.000 0.000 0.240 87 D C 0.659 176.958 176.300 -0.002 0.000 1.094 87 D CA -0.350 53.646 54.000 -0.007 0.000 0.868 87 D CB 0.502 41.300 40.800 -0.003 0.000 1.062 87 D HN 0.118 nan 8.370 nan 0.000 0.530 88 T N 1.904 116.459 114.554 0.002 0.000 2.720 88 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 88 T C 1.894 176.606 174.700 0.020 0.000 1.037 88 T CA 1.499 63.605 62.100 0.010 0.000 1.144 88 T CB -0.071 68.803 68.868 0.010 0.000 0.864 88 T HN 0.510 nan 8.240 nan 0.000 0.444 89 A N 1.437 124.267 122.820 0.017 0.000 1.883 89 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 89 A C 2.402 180.002 177.584 0.027 0.000 1.186 89 A CA 2.135 54.184 52.037 0.020 0.000 0.624 89 A CB -0.759 18.250 19.000 0.015 0.000 0.822 89 A HN 0.378 nan 8.150 nan 0.000 0.444 90 K N -0.386 120.028 120.400 0.025 0.000 2.155 90 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 90 K C 1.837 178.469 176.600 0.053 0.000 1.052 90 K CA 1.099 57.405 56.287 0.033 0.000 0.948 90 K CB -0.771 31.744 32.500 0.024 0.000 0.728 90 K HN 0.621 nan 8.250 nan 0.000 0.448 91 I N 1.190 121.790 120.570 0.049 0.000 2.179 91 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 91 I C 2.253 178.453 176.117 0.138 0.000 1.088 91 I CA 1.434 62.786 61.300 0.088 0.000 1.357 91 I CB -0.433 37.585 38.000 0.029 0.000 1.051 91 I HN 0.280 nan 8.210 nan 0.000 0.409 92 N N 1.253 120.005 118.700 0.088 0.000 2.104 92 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 92 N C 1.903 177.449 175.510 0.061 0.000 1.024 92 N CA 1.744 54.838 53.050 0.074 0.000 0.853 92 N CB -0.452 38.063 38.487 0.046 0.000 1.008 92 N HN 0.378 nan 8.380 nan 0.000 0.424 93 A N 0.584 123.437 122.820 0.054 0.000 1.902 93 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 93 A C 2.513 180.126 177.584 0.048 0.000 1.181 93 A CA 1.477 53.539 52.037 0.042 0.000 0.623 93 A CB -0.755 18.267 19.000 0.037 0.000 0.818 93 A HN 0.126 nan 8.150 nan 0.000 0.443 94 V N -0.253 119.708 119.914 0.079 0.000 2.453 94 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 94 V C 3.034 179.156 176.094 0.046 0.000 1.048 94 V CA 1.628 63.981 62.300 0.089 0.000 1.049 94 V CB -1.231 30.688 31.823 0.159 0.000 0.672 94 V HN 0.617 nan 8.190 nan 0.000 0.457 95 A N 0.227 123.083 122.820 0.061 0.000 1.917 95 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 95 A C 2.296 179.848 177.584 -0.052 0.000 1.182 95 A CA 2.278 54.285 52.037 -0.050 0.000 0.633 95 A CB -0.452 18.554 19.000 0.009 0.000 0.819 95 A HN 0.570 nan 8.150 nan 0.000 0.448 96 K N -0.527 119.866 120.400 -0.012 0.000 2.025 96 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 96 K C 1.984 178.573 176.600 -0.018 0.000 1.049 96 K CA 1.513 57.792 56.287 -0.014 0.000 0.933 96 K CB -0.256 32.245 32.500 0.000 0.000 0.714 96 K HN 0.631 nan 8.250 nan 0.000 0.438 97 E N 0.793 120.988 120.200 -0.009 0.000 2.097 97 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 97 E C 2.062 178.646 176.600 -0.025 0.000 1.000 97 E CA 1.520 57.915 56.400 -0.008 0.000 0.804 97 E CB -0.144 29.559 29.700 0.006 0.000 0.740 97 E HN 0.297 nan 8.360 nan 0.000 0.454 98 M N 0.348 119.919 119.600 -0.049 0.000 2.132 98 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 98 M C 2.407 178.667 176.300 -0.067 0.000 1.065 98 M CA 1.249 56.504 55.300 -0.075 0.000 1.122 98 M CB -0.211 32.302 32.600 -0.145 0.000 1.365 98 M HN 0.094 nan 8.290 nan 0.000 0.411 99 E N 0.406 120.567 120.200 -0.064 0.000 2.033 99 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 99 E C 1.914 178.494 176.600 -0.034 0.000 1.011 99 E CA 2.054 58.425 56.400 -0.049 0.000 0.815 99 E CB 0.070 29.746 29.700 -0.040 0.000 0.755 99 E HN 0.377 nan 8.360 nan 0.000 0.451 100 S N 0.775 116.459 115.700 -0.026 0.000 2.365 100 S HA -0.210 4.260 4.470 -0.000 0.000 0.221 100 S C 2.040 176.629 174.600 -0.018 0.000 1.037 100 S CA 1.579 59.767 58.200 -0.018 0.000 1.060 100 S CB -0.503 62.690 63.200 -0.013 0.000 0.974 100 S HN 0.283 nan 8.310 nan 0.000 0.427 101 L N 0.924 122.135 121.223 -0.020 0.000 2.043 101 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 101 L C 2.781 179.640 176.870 -0.018 0.000 1.075 101 L CA 1.371 56.200 54.840 -0.018 0.000 0.752 101 L CB -1.279 40.769 42.059 -0.019 0.000 0.891 101 L HN 0.465 nan 8.230 nan 0.000 0.432 102 G N -0.908 107.876 108.800 -0.025 0.000 2.442 102 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 102 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 102 G C 1.514 176.406 174.900 -0.014 0.000 1.141 102 G CA 0.494 45.581 45.100 -0.022 0.000 0.763 102 G HN 0.443 nan 8.290 nan 0.000 0.554 103 Q N -0.038 119.752 119.800 -0.016 0.000 2.083 103 Q HA -0.010 4.330 4.340 -0.000 0.000 0.198 103 Q C 2.565 178.561 176.000 -0.007 0.000 0.969 103 Q CA 1.120 56.916 55.803 -0.012 0.000 0.838 103 Q CB -0.100 28.630 28.738 -0.013 0.000 0.900 103 Q HN 0.402 nan 8.270 nan 0.000 0.436 104 K N 0.648 121.043 120.400 -0.007 0.000 2.148 104 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 104 K C 2.019 178.621 176.600 0.004 0.000 1.050 104 K CA 0.728 57.012 56.287 -0.005 0.000 0.942 104 K CB -0.038 32.457 32.500 -0.009 0.000 0.724 104 K HN 0.164 nan 8.250 nan 0.000 0.446 105 L N 1.065 122.293 121.223 0.007 0.000 2.056 105 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 105 L C 1.409 178.311 176.870 0.053 0.000 1.078 105 L CA 1.517 56.375 54.840 0.030 0.000 0.749 105 L CB -0.211 41.864 42.059 0.027 0.000 0.901 105 L HN 0.235 nan 8.230 nan 0.000 0.433 106 D N -0.037 120.377 120.400 0.022 0.000 2.117 106 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 106 D C 2.030 178.329 176.300 -0.001 0.000 0.987 106 D CA 1.105 55.109 54.000 0.007 0.000 0.829 106 D CB -0.088 40.708 40.800 -0.007 0.000 0.961 106 D HN 0.419 nan 8.370 nan 0.000 0.460 107 E N 0.442 120.643 120.200 0.001 0.000 2.097 107 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 107 E C 2.075 178.674 176.600 -0.001 0.000 1.000 107 E CA 0.860 57.256 56.400 -0.005 0.000 0.804 107 E CB -0.036 29.661 29.700 -0.005 0.000 0.740 107 E HN 0.334 nan 8.360 nan 0.000 0.454 108 Q N 0.205 120.024 119.800 0.032 0.000 2.224 108 Q HA -0.080 4.260 4.340 -0.000 0.000 0.203 108 Q C 2.082 178.119 176.000 0.061 0.000 0.970 108 Q CA 0.873 56.722 55.803 0.077 0.000 0.865 108 Q CB -0.141 28.667 28.738 0.118 0.000 0.922 108 Q HN 0.324 nan 8.270 nan 0.000 0.445 109 R N -0.062 120.441 120.500 0.005 0.000 2.073 109 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 109 R C 2.401 178.585 176.300 -0.194 0.000 1.120 109 R CA 1.076 57.047 56.100 -0.215 0.000 0.967 109 R CB -0.452 29.747 30.300 -0.169 0.000 0.862 109 R HN 0.056 nan 8.270 nan 0.000 0.436 110 V N 2.051 121.903 119.914 -0.103 0.000 2.295 110 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 110 V C 2.550 178.587 176.094 -0.096 0.000 1.049 110 V CA 1.874 64.120 62.300 -0.089 0.000 1.024 110 V CB -0.575 31.215 31.823 -0.054 0.000 0.648 110 V HN 0.338 nan 8.190 nan 0.000 0.447 111 K N 0.287 120.641 120.400 -0.077 0.000 2.044 111 K HA -0.286 4.034 4.320 -0.000 0.000 0.210 111 K C 2.416 178.950 176.600 -0.110 0.000 1.049 111 K CA 2.128 58.373 56.287 -0.069 0.000 0.927 111 K CB -0.242 32.235 32.500 -0.039 0.000 0.713 111 K HN 0.347 nan 8.250 nan 0.000 0.443 112 R N 0.459 120.848 120.500 -0.185 0.000 2.070 112 R HA -0.157 4.183 4.340 -0.000 0.000 0.233 112 R C 1.585 177.740 176.300 -0.242 0.000 1.137 112 R CA 2.202 58.127 56.100 -0.291 0.000 0.945 112 R CB -0.281 29.661 30.300 -0.597 0.000 0.845 112 R HN 0.265 nan 8.270 nan 0.000 0.430 113 D N 0.012 120.279 120.400 -0.222 0.000 2.123 113 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 113 D C 1.952 178.199 176.300 -0.088 0.000 0.992 113 D CA 1.229 55.144 54.000 -0.141 0.000 0.833 113 D CB -0.187 40.541 40.800 -0.120 0.000 0.954 113 D HN 0.120 nan 8.370 nan 0.000 0.455 114 V N 1.210 121.076 119.914 -0.081 0.000 2.427 114 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 114 V C 2.490 178.555 176.094 -0.048 0.000 1.051 114 V CA 1.575 63.842 62.300 -0.054 0.000 1.048 114 V CB -0.777 31.018 31.823 -0.047 0.000 0.666 114 V HN 0.180 nan 8.190 nan 0.000 0.456 115 A N -0.061 122.722 122.820 -0.063 0.000 1.865 115 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 115 A C 2.262 179.826 177.584 -0.033 0.000 1.191 115 A CA 2.222 54.230 52.037 -0.047 0.000 0.623 115 A CB -0.532 18.431 19.000 -0.061 0.000 0.826 115 A HN 0.395 nan 8.150 nan 0.000 0.444 116 M N -0.463 119.113 119.600 -0.041 0.000 2.106 116 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 116 M C 2.557 178.855 176.300 -0.005 0.000 1.068 116 M CA 1.716 57.011 55.300 -0.007 0.000 1.100 116 M CB -1.495 31.107 32.600 0.002 0.000 1.351 116 M HN 0.525 nan 8.290 nan 0.000 0.404 117 A N 0.067 122.877 122.820 -0.017 0.000 1.873 117 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 117 A C 2.051 179.629 177.584 -0.009 0.000 1.193 117 A CA 1.946 53.975 52.037 -0.013 0.000 0.629 117 A CB -0.878 18.109 19.000 -0.021 0.000 0.826 117 A HN 0.625 nan 8.150 nan 0.000 0.447 118 Q N -1.043 118.751 119.800 -0.011 0.000 2.297 118 Q HA 0.151 4.491 4.340 -0.000 0.000 0.204 118 Q C 2.034 178.032 176.000 -0.003 0.000 0.962 118 Q CA 0.766 56.564 55.803 -0.008 0.000 0.879 118 Q CB -0.240 28.492 28.738 -0.010 0.000 0.947 118 Q HN 0.680 nan 8.270 nan 0.000 0.462 119 A N 0.130 122.949 122.820 -0.000 0.000 2.209 119 A HA 0.195 4.515 4.320 -0.000 0.000 0.212 119 A C 1.571 179.159 177.584 0.007 0.000 1.158 119 A CA 0.852 52.892 52.037 0.005 0.000 0.742 119 A CB -0.505 18.502 19.000 0.011 0.000 0.790 119 A HN 0.449 nan 8.150 nan 0.000 0.472 120 G N -1.080 107.723 108.800 0.004 0.000 2.148 120 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 120 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 120 G C 0.261 175.166 174.900 0.007 0.000 0.981 120 G CA 0.446 45.549 45.100 0.005 0.000 0.670 120 G HN 0.468 nan 8.290 nan 0.000 0.528 121 I N 0.000 120.577 120.570 0.012 0.000 2.984 121 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 121 I CA 0.000 61.310 61.300 0.017 0.000 1.566 121 I CB 0.000 38.018 38.000 0.030 0.000 1.214 121 I HN 0.000 nan 8.210 nan 0.000 0.494