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 3ens_1_C DATA FIRST_RESID 89 DATA SEQUENCE QcEXXPcQNQ GKcKDXXXXY TcTcLEGFEG KNcELFTRKL cSLDNGDcDQ DATA SEQUENCE FcHEEQNSVV cScARGYTLA DNGKAcIPTG PYPCGKQTLE 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 89 Q HA 0.000 nan 4.340 nan 0.000 0.214 89 Q C 0.000 175.984 176.000 -0.026 0.000 1.003 89 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 89 Q CB 0.000 nan 28.738 nan 0.000 1.108 90 c N 0.861 119.448 118.600 -0.022 0.000 2.389 90 c HA 0.678 5.251 4.570 0.004 0.000 0.416 90 c C 0.604 174.627 174.090 -0.113 0.000 1.304 90 c CA 1.804 58.092 56.329 -0.069 0.000 1.675 90 c CB -2.259 40.253 42.510 0.004 0.000 1.989 90 c HN 1.564 nan 8.230 nan 0.000 0.591 95 c N 3.415 122.008 118.600 -0.011 0.000 2.335 95 c HA 0.440 5.012 4.570 0.004 0.000 0.318 95 c C 0.401 174.473 174.090 -0.029 0.000 1.150 95 c CA -1.012 55.330 56.329 0.022 0.000 1.466 95 c CB 0.649 43.184 42.510 0.041 0.000 2.024 95 c HN 0.235 nan 8.230 nan 0.000 0.429 96 Q N 1.919 121.701 119.800 -0.030 0.000 2.540 96 Q HA 0.072 4.415 4.340 0.004 0.000 0.256 96 Q C 0.409 176.293 176.000 -0.193 0.000 1.084 96 Q CA 0.366 56.121 55.803 -0.080 0.000 0.956 96 Q CB 0.212 28.928 28.738 -0.036 0.000 1.303 96 Q HN 0.743 nan 8.270 nan 0.000 0.509 97 N N 0.861 119.387 118.700 -0.289 0.000 2.735 97 N HA -0.190 4.553 4.740 0.004 0.000 0.248 97 N C -0.713 174.579 175.510 -0.363 0.000 1.083 97 N CA 1.084 53.811 53.050 -0.539 0.000 0.703 97 N CB -0.553 37.162 38.487 -1.287 0.000 1.005 97 N HN 0.627 nan 8.380 nan 0.000 0.550 98 Q N -3.813 115.868 119.800 -0.198 0.000 2.494 98 Q HA -0.166 4.177 4.340 0.004 0.000 0.266 98 Q C 0.810 176.757 176.000 -0.089 0.000 1.053 98 Q CA 1.516 57.246 55.803 -0.122 0.000 1.029 98 Q CB -2.166 26.506 28.738 -0.110 0.000 1.423 98 Q HN 0.689 nan 8.270 nan 0.000 0.516 99 G N 0.173 108.923 108.800 -0.083 0.000 2.594 99 G HA2 0.421 4.384 3.960 0.004 0.000 0.243 99 G HA3 0.421 4.384 3.960 0.004 0.000 0.243 99 G C 0.108 175.003 174.900 -0.007 0.000 1.229 99 G CA 0.246 45.326 45.100 -0.032 0.000 0.843 99 G HN 0.425 nan 8.290 nan 0.000 0.578 100 K N 0.047 120.453 120.400 0.009 0.000 2.262 100 K HA 0.482 4.804 4.320 0.004 0.000 0.282 100 K C 0.074 176.697 176.600 0.039 0.000 1.066 100 K CA -0.508 55.788 56.287 0.017 0.000 0.901 100 K CB 0.650 33.158 32.500 0.014 0.000 1.089 100 K HN 0.892 nan 8.250 nan 0.000 0.476 101 c N 2.406 121.033 118.600 0.046 0.000 2.401 101 c HA 0.860 5.432 4.570 0.004 0.000 0.365 101 c C 0.483 174.615 174.090 0.071 0.000 1.250 101 c CA 0.090 56.470 56.329 0.086 0.000 2.131 101 c CB -0.103 42.455 42.510 0.079 0.000 2.445 101 c HN 1.013 nan 8.230 nan 0.000 0.550 102 K N 4.249 124.705 120.400 0.093 0.000 2.507 102 K HA 0.516 4.839 4.320 0.004 0.000 0.253 102 K C -0.378 176.272 176.600 0.083 0.000 0.969 102 K CA -0.451 55.876 56.287 0.066 0.000 0.908 102 K CB 0.430 32.957 32.500 0.044 0.000 1.127 102 K HN 0.902 nan 8.250 nan 0.000 0.437 109 T N 1.101 115.668 114.554 0.022 0.000 3.193 109 T HA 0.517 4.869 4.350 0.004 0.000 0.332 109 T C -1.589 173.146 174.700 0.059 0.000 1.208 109 T CA -0.540 61.514 62.100 -0.077 0.000 1.080 109 T CB 0.955 69.795 68.868 -0.047 0.000 1.180 109 T HN 0.888 nan 8.240 nan 0.000 0.469 110 c N 2.627 121.249 118.600 0.036 0.000 2.341 110 c HA 0.762 5.335 4.570 0.004 0.000 0.338 110 c C 0.804 174.916 174.090 0.037 0.000 1.257 110 c CA -0.661 55.712 56.329 0.074 0.000 1.883 110 c CB 0.646 43.218 42.510 0.103 0.000 2.334 110 c HN 0.879 nan 8.230 nan 0.000 0.524 111 T N 2.438 117.013 114.554 0.036 0.000 2.756 111 T HA 0.307 4.660 4.350 0.004 0.000 0.290 111 T C -0.132 174.588 174.700 0.034 0.000 0.985 111 T CA -0.137 61.980 62.100 0.029 0.000 0.955 111 T CB 0.243 69.124 68.868 0.022 0.000 0.930 111 T HN 0.792 nan 8.240 nan 0.000 0.451 112 c N 4.984 123.612 118.600 0.047 0.000 2.388 112 c HA 0.420 4.992 4.570 0.004 0.000 0.362 112 c C 0.727 174.864 174.090 0.080 0.000 1.266 112 c CA -1.324 55.047 56.329 0.069 0.000 2.028 112 c CB -0.392 42.185 42.510 0.112 0.000 2.440 112 c HN 0.666 nan 8.230 nan 0.000 0.547 113 L N 2.652 123.926 121.223 0.084 0.000 2.516 113 L HA 0.051 4.394 4.340 0.004 0.000 0.288 113 L C 1.002 177.973 176.870 0.168 0.000 1.246 113 L CA 0.926 55.831 54.840 0.110 0.000 0.844 113 L CB -0.251 41.871 42.059 0.106 0.000 1.106 113 L HN 0.776 nan 8.230 nan 0.000 0.509 114 E N 0.920 121.180 120.200 0.101 0.000 2.442 114 E HA 0.131 4.483 4.350 0.004 0.000 0.262 114 E C 0.942 177.558 176.600 0.027 0.000 1.004 114 E CA 0.856 57.287 56.400 0.051 0.000 0.928 114 E CB 0.386 30.095 29.700 0.015 0.000 0.937 114 E HN 0.793 nan 8.360 nan 0.000 0.446 115 G N 3.215 111.948 108.800 -0.112 0.000 2.175 115 G HA2 -0.260 3.703 3.960 0.004 0.000 0.244 115 G HA3 -0.260 3.703 3.960 0.004 0.000 0.244 115 G C -0.265 174.148 174.900 -0.812 0.000 0.982 115 G CA 0.128 44.969 45.100 -0.431 0.000 0.641 115 G HN 0.434 nan 8.290 nan 0.000 0.527 116 F N 0.714 120.634 119.950 -0.050 0.000 2.591 116 F HA 0.661 5.191 4.527 0.005 0.000 0.309 116 F C 0.110 175.920 175.800 0.016 0.000 1.098 116 F CA -0.375 57.614 58.000 -0.019 0.000 0.937 116 F CB 1.933 40.906 39.000 -0.045 0.000 1.250 116 F HN 0.362 nan 8.300 nan 0.000 0.447 117 E N 0.959 121.287 120.200 0.214 0.000 2.446 117 E HA 0.825 5.178 4.350 0.004 0.000 0.269 117 E C -0.494 176.185 176.600 0.130 0.000 0.977 117 E CA -1.266 55.213 56.400 0.133 0.000 0.854 117 E CB 2.292 32.039 29.700 0.079 0.000 1.545 117 E HN 1.084 nan 8.360 nan 0.000 0.448 118 G N 0.536 109.386 108.800 0.083 0.000 2.663 118 G HA2 -0.239 3.724 3.960 0.004 0.000 0.686 118 G HA3 -0.239 3.724 3.960 0.004 0.000 0.686 118 G C 0.150 175.081 174.900 0.053 0.000 1.246 118 G CA 0.002 45.143 45.100 0.069 0.000 0.795 118 G HN 0.708 nan 8.290 nan 0.000 0.627 119 K N -0.191 120.227 120.400 0.031 0.000 2.127 119 K HA -0.113 4.210 4.320 0.004 0.000 0.208 119 K C 1.512 178.137 176.600 0.041 0.000 1.047 119 K CA 1.970 58.258 56.287 0.002 0.000 0.927 119 K CB -0.162 32.325 32.500 -0.021 0.000 0.716 119 K HN 0.482 nan 8.250 nan 0.000 0.450 120 N N -0.782 117.969 118.700 0.085 0.000 2.204 120 N HA 0.077 4.820 4.740 0.004 0.000 0.219 120 N C -0.559 175.008 175.510 0.095 0.000 1.151 120 N CA 0.468 53.590 53.050 0.121 0.000 0.867 120 N CB 0.591 39.157 38.487 0.132 0.000 1.043 120 N HN 0.212 nan 8.380 nan 0.000 0.516 121 c N 2.150 120.810 118.600 0.100 0.000 4.397 121 c HA -0.104 4.469 4.570 0.004 0.000 0.291 121 c C 1.715 175.905 174.090 0.168 0.000 1.408 121 c CA 0.650 57.054 56.329 0.125 0.000 1.971 121 c CB -2.175 40.368 42.510 0.054 0.000 1.258 121 c HN 0.593 nan 8.230 nan 0.000 0.795 122 E N 0.294 120.595 120.200 0.168 0.000 2.476 122 E HA 0.182 4.534 4.350 0.004 0.000 0.191 122 E C 0.150 176.918 176.600 0.280 0.000 1.064 122 E CA 0.423 56.941 56.400 0.196 0.000 0.866 122 E CB 0.165 29.938 29.700 0.122 0.000 0.952 122 E HN 0.818 nan 8.360 nan 0.000 0.492 123 L N 1.205 122.620 121.223 0.320 0.000 2.341 123 L HA 0.451 4.793 4.340 0.004 0.000 0.278 123 L C -0.097 177.046 176.870 0.454 0.000 1.005 123 L CA -0.992 54.034 54.840 0.310 0.000 0.818 123 L CB 1.392 43.547 42.059 0.159 0.000 1.259 123 L HN -0.099 nan 8.230 nan 0.000 0.418 124 F N 0.956 120.925 119.950 0.033 0.000 2.484 124 F HA 0.050 4.580 4.527 0.004 0.000 0.360 124 F C 1.679 177.394 175.800 -0.141 0.000 1.101 124 F CA -0.408 57.503 58.000 -0.149 0.000 1.251 124 F CB 1.512 40.432 39.000 -0.133 0.000 1.132 124 F HN 0.664 nan 8.300 nan 0.000 0.570 125 T N -0.039 114.467 114.554 -0.079 0.000 2.983 125 T HA -0.003 4.350 4.350 0.004 0.000 0.250 125 T C 1.019 175.682 174.700 -0.062 0.000 1.037 125 T CA -0.257 61.810 62.100 -0.055 0.000 1.142 125 T CB -0.062 68.756 68.868 -0.082 0.000 0.876 125 T HN 0.484 nan 8.240 nan 0.000 0.455 126 R N 2.904 123.323 120.500 -0.134 0.000 2.585 126 R HA 0.296 4.638 4.340 0.004 0.000 0.275 126 R C -0.156 176.142 176.300 -0.003 0.000 1.018 126 R CA 0.298 56.345 56.100 -0.089 0.000 1.072 126 R CB 0.189 30.402 30.300 -0.145 0.000 0.953 126 R HN 0.706 nan 8.270 nan 0.000 0.419 127 K N 2.610 123.008 120.400 -0.004 0.000 2.454 127 K HA 0.451 4.774 4.320 0.004 0.000 0.279 127 K C -1.398 175.201 176.600 -0.001 0.000 1.020 127 K CA -1.082 55.213 56.287 0.013 0.000 0.850 127 K CB 0.930 33.435 32.500 0.009 0.000 1.529 127 K HN 0.335 nan 8.250 nan 0.000 0.390 128 L N -0.205 121.018 121.223 0.000 0.000 2.256 128 L HA 0.407 4.750 4.340 0.004 0.000 0.261 128 L C 0.654 177.523 176.870 -0.002 0.000 1.022 128 L CA -1.336 53.502 54.840 -0.004 0.000 0.828 128 L CB 1.797 43.857 42.059 0.002 0.000 1.374 128 L HN 0.878 nan 8.230 nan 0.000 0.436 129 c N -0.856 117.745 118.600 0.002 0.000 2.422 129 c HA -0.102 4.470 4.570 0.004 0.000 0.286 129 c C 2.650 176.747 174.090 0.011 0.000 1.412 129 c CA 0.921 57.256 56.329 0.010 0.000 1.786 129 c CB -1.262 41.263 42.510 0.026 0.000 1.835 129 c HN 0.940 nan 8.230 nan 0.000 0.533 130 S N -0.413 115.290 115.700 0.006 0.000 2.522 130 S HA 0.081 4.553 4.470 0.004 0.000 0.227 130 S C 0.152 174.752 174.600 -0.000 0.000 0.986 130 S CA 0.392 58.594 58.200 0.004 0.000 0.929 130 S CB -0.246 62.954 63.200 0.001 0.000 0.769 130 S HN 0.465 nan 8.310 nan 0.000 0.529 131 L N 2.027 123.249 121.223 -0.002 0.000 2.349 131 L HA 0.490 4.833 4.340 0.004 0.000 0.278 131 L C -0.945 175.923 176.870 -0.003 0.000 0.996 131 L CA 0.305 55.142 54.840 -0.005 0.000 0.825 131 L CB 1.152 43.205 42.059 -0.010 0.000 1.243 131 L HN -0.003 nan 8.230 nan 0.000 0.412 132 D N 3.137 123.535 120.400 -0.003 0.000 2.882 132 D HA -0.276 4.367 4.640 0.004 0.000 0.229 132 D C 0.482 176.781 176.300 -0.002 0.000 1.167 132 D CA 1.435 55.434 54.000 -0.003 0.000 0.759 132 D CB -1.014 39.784 40.800 -0.004 0.000 1.088 132 D HN 0.931 nan 8.370 nan 0.000 0.425 133 N N -0.785 117.916 118.700 0.003 0.000 2.710 133 N HA -0.244 4.498 4.740 0.004 0.000 0.249 133 N C 0.918 176.429 175.510 0.002 0.000 1.059 133 N CA 2.318 55.373 53.050 0.009 0.000 0.720 133 N CB -1.154 37.339 38.487 0.010 0.000 0.983 133 N HN 0.767 nan 8.380 nan 0.000 0.544 134 G N -0.053 108.745 108.800 -0.003 0.000 2.212 134 G HA2 -0.339 3.623 3.960 0.004 0.000 0.267 134 G HA3 -0.339 3.623 3.960 0.004 0.000 0.267 134 G C 0.426 175.315 174.900 -0.018 0.000 1.002 134 G CA 0.663 45.756 45.100 -0.012 0.000 0.729 134 G HN 0.744 nan 8.290 nan 0.000 0.517 135 D N -2.794 117.597 120.400 -0.015 0.000 3.028 135 D HA -0.198 4.444 4.640 0.004 0.000 0.207 135 D C 0.869 177.154 176.300 -0.025 0.000 1.100 135 D CA 1.366 55.355 54.000 -0.019 0.000 0.995 135 D CB -1.929 38.859 40.800 -0.020 0.000 1.108 135 D HN 0.718 nan 8.370 nan 0.000 0.421 136 c N 1.088 119.674 118.600 -0.024 0.000 2.601 136 c HA 0.136 4.708 4.570 0.004 0.000 0.409 136 c C 1.921 175.980 174.090 -0.051 0.000 1.293 136 c CA -0.640 55.669 56.329 -0.033 0.000 2.101 136 c CB 0.916 43.417 42.510 -0.015 0.000 2.639 136 c HN 0.161 nan 8.230 nan 0.000 0.592 137 D N -0.032 120.320 120.400 -0.080 0.000 2.194 137 D HA -0.024 4.619 4.640 0.004 0.000 0.204 137 D C 1.554 177.753 176.300 -0.168 0.000 0.964 137 D CA 1.340 55.274 54.000 -0.110 0.000 0.846 137 D CB 0.322 41.051 40.800 -0.117 0.000 0.962 137 D HN 0.713 nan 8.370 nan 0.000 0.490 138 Q N -1.228 118.441 119.800 -0.218 0.000 3.016 138 Q HA 0.234 4.577 4.340 0.004 0.000 0.209 138 Q C -0.401 175.515 176.000 -0.141 0.000 1.139 138 Q CA -0.672 54.925 55.803 -0.343 0.000 0.342 138 Q CB 0.305 28.607 28.738 -0.728 0.000 5.522 138 Q HN -0.034 nan 8.270 nan 0.000 0.305 139 F N 1.053 120.986 119.950 -0.030 0.000 2.484 139 F HA 0.260 4.789 4.527 0.004 0.000 0.360 139 F C 0.277 176.109 175.800 0.053 0.000 1.101 139 F CA -1.229 56.784 58.000 0.022 0.000 1.251 139 F CB 0.422 39.447 39.000 0.042 0.000 1.132 139 F HN 0.234 nan 8.300 nan 0.000 0.570 140 c N 6.163 124.922 118.600 0.266 0.000 2.563 140 c HA 0.793 5.365 4.570 0.004 0.000 0.314 140 c C -0.805 173.409 174.090 0.205 0.000 1.199 140 c CA -0.100 56.319 56.329 0.150 0.000 1.564 140 c CB 0.388 42.940 42.510 0.069 0.000 2.173 140 c HN 1.009 nan 8.230 nan 0.000 0.485 141 H N 1.929 121.024 119.070 0.040 0.000 3.014 141 H HA 0.541 5.098 4.556 0.002 0.000 0.337 141 H C -1.734 173.602 175.328 0.015 0.000 1.320 141 H CA -0.659 55.401 56.048 0.020 0.000 1.128 141 H CB 1.033 30.802 29.762 0.011 0.000 1.862 141 H HN 0.675 nan 8.280 nan 0.000 0.536 142 E N 0.676 120.911 120.200 0.060 0.000 2.166 142 E HA 0.331 4.684 4.350 0.004 0.000 0.275 142 E C -0.945 175.675 176.600 0.033 0.000 0.941 142 E CA -0.558 55.839 56.400 -0.005 0.000 0.784 142 E CB 2.307 32.017 29.700 0.015 0.000 1.115 142 E HN 0.472 nan 8.360 nan 0.000 0.399 143 E N 2.029 122.221 120.200 -0.013 0.000 2.325 143 E HA 0.228 4.580 4.350 0.004 0.000 0.248 143 E C -1.111 175.491 176.600 0.004 0.000 0.912 143 E CA -0.007 56.403 56.400 0.017 0.000 0.782 143 E CB 1.145 30.849 29.700 0.005 0.000 1.264 143 E HN 0.614 nan 8.360 nan 0.000 0.417 144 Q N 3.554 123.362 119.800 0.013 0.000 2.460 144 Q HA -0.309 4.034 4.340 0.004 0.000 0.311 144 Q C 0.277 176.278 176.000 0.002 0.000 1.396 144 Q CA 1.436 57.244 55.803 0.008 0.000 0.838 144 Q CB -3.037 25.704 28.738 0.006 0.000 1.140 144 Q HN 1.024 nan 8.270 nan 0.000 0.415 145 N N -2.058 116.643 118.700 0.003 0.000 2.714 145 N HA -0.184 4.559 4.740 0.004 0.000 0.250 145 N C -0.230 175.274 175.510 -0.010 0.000 1.117 145 N CA 0.954 54.005 53.050 0.000 0.000 0.719 145 N CB -1.011 37.479 38.487 0.005 0.000 1.081 145 N HN 1.575 nan 8.380 nan 0.000 0.557 146 S N 0.045 115.733 115.700 -0.021 0.000 2.594 146 S HA 0.433 4.906 4.470 0.004 0.000 0.296 146 S C -0.075 174.485 174.600 -0.068 0.000 1.124 146 S CA -0.565 57.612 58.200 -0.038 0.000 1.011 146 S CB 1.820 64.999 63.200 -0.035 0.000 1.016 146 S HN 0.193 nan 8.310 nan 0.000 0.485 147 V N 4.910 124.781 119.914 -0.072 0.000 2.694 147 V HA 0.183 4.306 4.120 0.004 0.000 0.306 147 V C -0.145 175.852 176.094 -0.162 0.000 1.054 147 V CA 0.442 62.679 62.300 -0.105 0.000 1.161 147 V CB 1.080 32.860 31.823 -0.071 0.000 0.916 147 V HN 0.675 nan 8.190 nan 0.000 0.490 148 V N 5.219 124.953 119.914 -0.300 0.000 2.488 148 V HA 0.284 4.406 4.120 0.004 0.000 0.293 148 V C -0.142 175.755 176.094 -0.328 0.000 1.027 148 V CA -0.630 61.446 62.300 -0.374 0.000 0.862 148 V CB 1.645 33.125 31.823 -0.572 0.000 1.008 148 V HN 1.003 nan 8.190 nan 0.000 0.428 149 c N 4.203 122.740 118.600 -0.105 0.000 2.463 149 c HA 0.819 5.392 4.570 0.004 0.000 0.380 149 c C 0.947 175.090 174.090 0.087 0.000 1.264 149 c CA -0.245 56.085 56.329 0.001 0.000 2.161 149 c CB 0.534 43.034 42.510 -0.017 0.000 2.515 149 c HN 1.015 nan 8.230 nan 0.000 0.565 150 S N 0.792 116.590 115.700 0.163 0.000 2.794 150 S HA 0.837 5.310 4.470 0.004 0.000 0.299 150 S C -1.136 173.463 174.600 -0.001 0.000 1.179 150 S CA -0.657 57.646 58.200 0.172 0.000 0.838 150 S CB 0.963 64.358 63.200 0.325 0.000 1.206 150 S HN 0.792 nan 8.310 nan 0.000 0.523 151 c N 0.786 119.375 118.600 -0.019 0.000 2.898 151 c HA 0.929 5.501 4.570 0.004 0.000 0.304 151 c C 0.738 174.752 174.090 -0.127 0.000 1.237 151 c CA -0.592 55.565 56.329 -0.287 0.000 1.529 151 c CB 1.102 43.538 42.510 -0.123 0.000 2.021 151 c HN 1.189 nan 8.230 nan 0.000 0.474 152 A N 1.882 124.515 122.820 -0.311 0.000 2.386 152 A HA 0.494 4.817 4.320 0.004 0.000 0.248 152 A C 0.533 178.267 177.584 0.249 0.000 1.082 152 A CA -0.046 52.067 52.037 0.127 0.000 0.789 152 A CB 0.215 19.262 19.000 0.078 0.000 1.025 152 A HN 0.921 nan 8.150 nan 0.000 0.490 153 R N 0.381 121.015 120.500 0.224 0.000 2.583 153 R HA 0.213 4.555 4.340 0.004 0.000 0.274 153 R C 1.163 177.553 176.300 0.151 0.000 0.998 153 R CA 1.615 57.812 56.100 0.162 0.000 1.081 153 R CB -0.220 30.149 30.300 0.115 0.000 0.940 153 R HN 1.782 nan 8.270 nan 0.000 0.413 154 G N 2.407 111.252 108.800 0.075 0.000 2.213 154 G HA2 -0.277 3.686 3.960 0.004 0.000 0.236 154 G HA3 -0.277 3.686 3.960 0.004 0.000 0.236 154 G C -0.633 174.160 174.900 -0.179 0.000 0.991 154 G CA 0.123 45.191 45.100 -0.053 0.000 0.629 154 G HN 0.595 nan 8.290 nan 0.000 0.517 155 Y N 1.004 121.299 120.300 -0.008 0.000 2.567 155 Y HA 0.677 5.229 4.550 0.004 0.000 0.333 155 Y C 0.819 176.710 175.900 -0.014 0.000 1.106 155 Y CA 0.030 58.115 58.100 -0.024 0.000 1.157 155 Y CB 2.090 40.516 38.460 -0.058 0.000 1.277 155 Y HN 0.312 nan 8.280 nan 0.000 0.490 156 T N -0.317 114.328 114.554 0.153 0.000 2.876 156 T HA 0.496 4.849 4.350 0.004 0.000 0.289 156 T C -1.226 173.519 174.700 0.074 0.000 1.014 156 T CA -0.911 61.241 62.100 0.088 0.000 0.986 156 T CB 1.353 70.250 68.868 0.049 0.000 1.021 156 T HN 0.473 nan 8.240 nan 0.000 0.458 157 L N 3.519 124.773 121.223 0.051 0.000 2.418 157 L HA 0.615 4.958 4.340 0.004 0.000 0.274 157 L C 0.817 177.701 176.870 0.023 0.000 1.135 157 L CA 0.166 55.023 54.840 0.029 0.000 0.870 157 L CB -0.527 41.549 42.059 0.028 0.000 1.154 157 L HN 1.055 nan 8.230 nan 0.000 0.462 158 A N 3.973 126.801 122.820 0.014 0.000 2.364 158 A HA 0.087 4.409 4.320 0.004 0.000 0.258 158 A C 1.013 178.601 177.584 0.006 0.000 1.131 158 A CA 0.298 52.342 52.037 0.011 0.000 0.800 158 A CB -0.011 18.992 19.000 0.005 0.000 1.086 158 A HN 0.848 nan 8.150 nan 0.000 0.508 159 D N -0.031 120.371 120.400 0.004 0.000 2.183 159 D HA -0.129 4.514 4.640 0.004 0.000 0.203 159 D C 1.376 177.675 176.300 -0.002 0.000 0.969 159 D CA 1.522 55.523 54.000 0.002 0.000 0.842 159 D CB -0.265 40.536 40.800 0.002 0.000 0.957 159 D HN 0.706 nan 8.370 nan 0.000 0.484 160 N N 0.504 119.202 118.700 -0.004 0.000 2.571 160 N HA -0.055 4.688 4.740 0.004 0.000 0.189 160 N C 1.423 176.925 175.510 -0.012 0.000 1.154 160 N CA 1.142 54.187 53.050 -0.008 0.000 0.907 160 N CB -0.494 37.988 38.487 -0.010 0.000 0.977 160 N HN 0.136 nan 8.380 nan 0.000 0.449 161 G N -0.189 108.605 108.800 -0.009 0.000 2.186 161 G HA2 -0.386 3.577 3.960 0.004 0.000 0.266 161 G HA3 -0.386 3.577 3.960 0.004 0.000 0.266 161 G C 0.874 175.763 174.900 -0.019 0.000 0.982 161 G CA 1.104 46.197 45.100 -0.012 0.000 0.670 161 G HN 0.564 nan 8.290 nan 0.000 0.533 162 K N -0.464 119.923 120.400 -0.022 0.000 2.362 162 K HA 0.579 4.902 4.320 0.004 0.000 0.203 162 K C 1.610 178.186 176.600 -0.040 0.000 1.198 162 K CA 0.482 56.751 56.287 -0.030 0.000 0.908 162 K CB 0.409 32.892 32.500 -0.027 0.000 1.236 162 K HN 0.472 nan 8.250 nan 0.000 0.487 163 A N 0.917 123.718 122.820 -0.031 0.000 2.272 163 A HA 0.417 4.740 4.320 0.004 0.000 0.275 163 A C -0.436 177.126 177.584 -0.037 0.000 1.096 163 A CA -0.310 51.705 52.037 -0.036 0.000 0.822 163 A CB 0.480 19.469 19.000 -0.018 0.000 1.088 163 A HN 0.375 nan 8.150 nan 0.000 0.495 164 c N 1.148 119.724 118.600 -0.040 0.000 2.396 164 c HA 0.548 5.121 4.570 0.004 0.000 0.321 164 c C -0.500 173.675 174.090 0.141 0.000 1.233 164 c CA -0.574 55.749 56.329 -0.010 0.000 1.440 164 c CB 0.288 42.663 42.510 -0.225 0.000 2.110 164 c HN 0.575 nan 8.230 nan 0.000 0.473 165 I N 4.999 125.675 120.570 0.177 0.000 2.330 165 I HA 0.330 4.503 4.170 0.004 0.000 0.289 165 I C -2.212 173.967 176.117 0.102 0.000 1.001 165 I CA -2.616 58.762 61.300 0.130 0.000 1.193 165 I CB 1.110 39.142 38.000 0.054 0.000 1.345 165 I HN 0.271 nan 8.210 nan 0.000 0.461 166 P HA 0.111 nan 4.420 nan 0.000 0.269 166 P C 0.810 178.004 177.300 -0.176 0.000 1.209 166 P CA 0.057 62.983 63.100 -0.291 0.000 0.776 166 P CB 0.457 32.018 31.700 -0.231 0.000 0.876 167 T N -1.085 113.346 114.554 -0.204 0.000 3.086 167 T HA 0.477 4.830 4.350 0.004 0.000 0.250 167 T C 0.712 175.354 174.700 -0.098 0.000 1.074 167 T CA 0.060 62.093 62.100 -0.111 0.000 0.988 167 T CB -0.291 68.528 68.868 -0.083 0.000 0.988 167 T HN 0.571 nan 8.240 nan 0.000 0.530 168 G N 1.324 110.046 108.800 -0.130 0.000 2.488 168 G HA2 0.497 4.459 3.960 0.004 0.000 0.301 168 G HA3 0.497 4.459 3.960 0.004 0.000 0.301 168 G C -2.544 172.255 174.900 -0.167 0.000 1.339 168 G CA -0.927 44.107 45.100 -0.109 0.000 0.803 168 G HN -0.138 nan 8.290 nan 0.000 0.482 169 P HA 0.118 nan 4.420 nan 0.000 0.226 169 P C -0.413 176.484 177.300 -0.672 0.000 1.153 169 P CA 0.955 63.769 63.100 -0.477 0.000 0.777 169 P CB 0.012 31.328 31.700 -0.639 0.000 0.794 170 Y N 0.324 120.584 120.300 -0.067 0.000 2.495 170 Y HA 0.313 4.865 4.550 0.004 0.000 0.362 170 Y C -1.947 173.897 175.900 -0.093 0.000 0.956 170 Y CA -2.892 55.172 58.100 -0.059 0.000 1.127 170 Y CB -0.225 38.212 38.460 -0.037 0.000 1.173 170 Y HN 0.004 nan 8.280 nan 0.000 0.639 171 P HA 0.110 nan 4.420 nan 0.000 0.272 171 P C 0.208 177.497 177.300 -0.018 0.000 1.230 171 P CA -0.357 62.607 63.100 -0.228 0.000 0.788 171 P CB 0.943 32.288 31.700 -0.591 0.000 0.949 172 C N -0.976 118.356 119.300 0.053 0.000 2.679 172 C HA 0.561 5.023 4.460 0.004 0.000 0.417 172 C C 1.547 176.659 174.990 0.204 0.000 1.302 172 C CA 0.474 59.583 59.018 0.151 0.000 1.973 172 C CB -0.962 26.881 27.740 0.172 0.000 2.715 172 C HN 1.031 nan 8.230 nan 0.000 0.628 173 G N 2.105 110.987 108.800 0.136 0.000 2.162 173 G HA2 -0.181 3.782 3.960 0.004 0.000 0.260 173 G HA3 -0.181 3.782 3.960 0.004 0.000 0.260 173 G C -0.145 174.816 174.900 0.102 0.000 0.976 173 G CA 0.360 45.527 45.100 0.112 0.000 0.655 173 G HN 0.871 nan 8.290 nan 0.000 0.533 174 K N 1.013 121.480 120.400 0.111 0.000 2.339 174 K HA 0.337 4.659 4.320 0.004 0.000 0.264 174 K C 0.627 177.276 176.600 0.082 0.000 0.986 174 K CA -0.539 55.803 56.287 0.091 0.000 0.866 174 K CB 1.322 33.878 32.500 0.094 0.000 1.103 174 K HN 0.509 nan 8.250 nan 0.000 0.441 175 Q N 1.244 121.083 119.800 0.064 0.000 2.304 175 Q HA -0.037 4.305 4.340 0.004 0.000 0.301 175 Q C 0.275 176.319 176.000 0.073 0.000 1.063 175 Q CA 0.683 56.523 55.803 0.061 0.000 0.947 175 Q CB 0.071 28.834 28.738 0.043 0.000 1.201 175 Q HN 0.519 nan 8.270 nan 0.000 0.389 176 T N 0.115 114.727 114.554 0.096 0.000 2.834 176 T HA 0.202 4.555 4.350 0.004 0.000 0.298 176 T C 0.929 175.676 174.700 0.078 0.000 0.966 176 T CA -0.462 61.717 62.100 0.131 0.000 1.141 176 T CB 0.480 69.471 68.868 0.205 0.000 0.905 176 T HN 0.536 nan 8.240 nan 0.000 0.535 177 L N 1.620 122.873 121.223 0.049 0.000 2.162 177 L HA 0.231 4.574 4.340 0.004 0.000 0.205 177 L C 1.483 178.373 176.870 0.033 0.000 1.086 177 L CA 0.725 55.581 54.840 0.026 0.000 0.778 177 L CB -0.145 41.914 42.059 -0.000 0.000 0.928 177 L HN 0.857 nan 8.230 nan 0.000 0.446 178 E N 0.000 120.226 120.200 0.044 0.000 2.725 178 E HA 0.000 4.353 4.350 0.004 0.000 0.291 178 E CA 0.000 56.434 56.400 0.057 0.000 0.976 178 E CB 0.000 29.709 29.700 0.015 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440