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 1d1i_1_A DATA FIRST_RESID 101 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRANLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 101 T HA 0.000 nan 4.350 nan 0.000 0.000 101 T C 0.000 174.685 174.700 -0.024 0.000 0.000 101 T CA 0.000 62.090 62.100 -0.017 0.000 0.000 101 T CB 0.000 68.858 68.868 -0.016 0.000 0.000 102 P HA 0.364 nan 4.420 nan 0.000 0.275 102 P C -0.801 176.471 177.300 -0.047 0.000 1.228 102 P CA -0.327 62.754 63.100 -0.031 0.000 0.786 102 P CB 0.547 32.232 31.700 -0.025 0.000 0.927 103 D N 0.737 121.106 120.400 -0.052 0.000 2.458 103 D HA -0.014 4.610 4.640 -0.026 0.000 0.243 103 D C 0.988 177.244 176.300 -0.075 0.000 1.146 103 D CA -0.043 53.914 54.000 -0.071 0.000 0.877 103 D CB 0.483 41.244 40.800 -0.065 0.000 1.176 103 D HN 0.364 nan 8.370 nan 0.000 0.461 104 c N 2.756 121.295 118.600 -0.102 0.000 2.393 104 c HA 0.349 4.903 4.570 -0.026 0.000 0.332 104 c C 0.111 174.136 174.090 -0.108 0.000 1.423 104 c CA 0.386 56.655 56.329 -0.101 0.000 2.097 104 c CB -0.042 42.393 42.510 -0.124 0.000 2.274 104 c HN 0.519 nan 8.230 nan 0.000 0.570 105 V N -0.495 119.334 119.914 -0.141 0.000 3.087 105 V HA 0.693 4.797 4.120 -0.026 0.000 0.306 105 V C -0.884 175.123 176.094 -0.145 0.000 1.187 105 V CA -0.150 62.071 62.300 -0.132 0.000 0.999 105 V CB 1.162 32.898 31.823 -0.146 0.000 1.049 105 V HN 0.276 nan 8.190 nan 0.000 0.431 106 T N 1.680 116.165 114.554 -0.115 0.000 2.886 106 T HA 0.962 5.297 4.350 -0.026 0.000 0.292 106 T C 0.090 174.735 174.700 -0.092 0.000 1.012 106 T CA 0.126 62.160 62.100 -0.110 0.000 0.982 106 T CB 1.452 70.269 68.868 -0.085 0.000 1.018 106 T HN 1.812 nan 8.240 nan 0.000 0.451 107 G N 1.798 110.543 108.800 -0.091 0.000 2.324 107 G HA2 0.354 4.298 3.960 -0.026 0.000 0.293 107 G HA3 0.354 4.298 3.960 -0.026 0.000 0.293 107 G C -1.825 173.038 174.900 -0.061 0.000 1.297 107 G CA -1.004 44.056 45.100 -0.067 0.000 0.853 107 G HN 0.626 nan 8.290 nan 0.000 0.535 108 K N -0.231 120.144 120.400 -0.041 0.000 2.237 108 K HA 0.477 4.781 4.320 -0.026 0.000 0.270 108 K C 0.588 177.165 176.600 -0.039 0.000 1.015 108 K CA -0.365 55.908 56.287 -0.023 0.000 0.949 108 K CB 1.931 34.427 32.500 -0.005 0.000 0.976 108 K HN 0.832 nan 8.250 nan 0.000 0.472 109 V N 0.613 120.514 119.914 -0.022 0.000 2.488 109 V HA 0.096 4.200 4.120 -0.026 0.000 0.277 109 V C 0.864 176.937 176.094 -0.036 0.000 1.046 109 V CA -0.199 62.072 62.300 -0.049 0.000 0.986 109 V CB 1.147 32.967 31.823 -0.006 0.000 0.989 109 V HN 0.701 nan 8.190 nan 0.000 0.475 110 E N 4.291 124.433 120.200 -0.098 0.000 2.076 110 E HA 0.081 4.415 4.350 -0.026 0.000 0.190 110 E C 0.034 176.676 176.600 0.071 0.000 0.979 110 E CA 1.662 58.040 56.400 -0.035 0.000 0.807 110 E CB 0.007 29.669 29.700 -0.063 0.000 0.761 110 E HN 1.000 nan 8.360 nan 0.000 0.454 111 Y N -1.957 118.345 120.300 0.004 0.000 2.677 111 Y HA 0.521 5.053 4.550 -0.029 0.000 0.334 111 Y C -0.587 175.296 175.900 -0.027 0.000 1.196 111 Y CA -1.258 56.842 58.100 -0.002 0.000 1.059 111 Y CB 0.848 39.301 38.460 -0.010 0.000 1.315 111 Y HN -0.172 nan 8.280 nan 0.000 0.455 112 T N -0.519 114.142 114.554 0.179 0.000 2.916 112 T HA 0.726 5.060 4.350 -0.026 0.000 0.292 112 T C -1.369 173.289 174.700 -0.070 0.000 1.064 112 T CA -1.047 61.014 62.100 -0.064 0.000 1.011 112 T CB 2.448 71.238 68.868 -0.130 0.000 1.152 112 T HN 0.924 nan 8.240 nan 0.000 0.510 113 K N 0.543 120.729 120.400 -0.357 0.000 2.535 113 K HA 0.414 4.718 4.320 -0.026 0.000 0.251 113 K C -2.081 174.362 176.600 -0.261 0.000 0.942 113 K CA -0.859 55.328 56.287 -0.166 0.000 0.798 113 K CB 2.121 34.611 32.500 -0.017 0.000 1.267 113 K HN 0.738 nan 8.250 nan 0.000 0.434 114 Y N 3.668 123.931 120.300 -0.061 0.000 2.316 114 Y HA 0.339 4.869 4.550 -0.033 0.000 0.331 114 Y C -0.420 175.519 175.900 0.064 0.000 1.083 114 Y CA 0.038 58.212 58.100 0.124 0.000 1.206 114 Y CB 0.847 39.435 38.460 0.214 0.000 1.195 114 Y HN 0.609 nan 8.280 nan 0.000 0.497 115 N N 3.515 122.134 118.700 -0.135 0.000 2.477 115 N HA 0.067 4.791 4.740 -0.026 0.000 0.284 115 N C 0.174 175.697 175.510 0.021 0.000 1.182 115 N CA -0.415 52.610 53.050 -0.042 0.000 0.949 115 N CB 1.311 39.732 38.487 -0.110 0.000 1.204 115 N HN 0.796 nan 8.380 nan 0.000 0.526 116 D N -0.343 120.081 120.400 0.040 0.000 2.263 116 D HA -0.145 4.479 4.640 -0.026 0.000 0.208 116 D C 0.321 176.647 176.300 0.044 0.000 0.971 116 D CA 1.007 55.048 54.000 0.070 0.000 0.867 116 D CB 0.129 40.951 40.800 0.036 0.000 0.929 116 D HN 0.553 nan 8.370 nan 0.000 0.492 117 D N -1.111 119.278 120.400 -0.018 0.000 2.336 117 D HA -0.014 4.610 4.640 -0.026 0.000 0.228 117 D C -0.020 176.257 176.300 -0.038 0.000 1.120 117 D CA 0.033 54.018 54.000 -0.025 0.000 0.839 117 D CB -0.172 40.592 40.800 -0.059 0.000 0.932 117 D HN 0.095 nan 8.370 nan 0.000 0.509 118 D N -0.212 120.145 120.400 -0.072 0.000 3.079 118 D HA -0.167 4.458 4.640 -0.026 0.000 0.214 118 D C 0.236 176.376 176.300 -0.266 0.000 1.145 118 D CA 1.439 55.332 54.000 -0.179 0.000 0.958 118 D CB -1.968 38.854 40.800 0.037 0.000 1.117 118 D HN 0.583 nan 8.370 nan 0.000 0.416 119 T N -2.217 112.222 114.554 -0.191 0.000 2.788 119 T HA 0.541 4.875 4.350 -0.026 0.000 0.280 119 T C -0.096 174.564 174.700 -0.068 0.000 0.984 119 T CA -0.668 61.394 62.100 -0.065 0.000 0.972 119 T CB 1.731 70.620 68.868 0.035 0.000 1.039 119 T HN 0.064 nan 8.240 nan 0.000 0.530 120 F N 0.240 120.133 119.950 -0.096 0.000 2.539 120 F HA 0.500 5.024 4.527 -0.006 0.000 0.318 120 F C -0.336 175.523 175.800 0.098 0.000 1.135 120 F CA -0.523 57.444 58.000 -0.055 0.000 0.915 120 F CB 2.043 41.025 39.000 -0.031 0.000 1.176 120 F HN 0.730 nan 8.300 nan 0.000 0.440 121 T N 5.469 119.918 114.554 -0.174 0.000 2.875 121 T HA 0.596 4.930 4.350 -0.026 0.000 0.284 121 T C -1.123 173.502 174.700 -0.126 0.000 0.995 121 T CA -0.438 61.654 62.100 -0.013 0.000 1.060 121 T CB 1.601 70.485 68.868 0.027 0.000 0.967 121 T HN 0.483 nan 8.240 nan 0.000 0.476 122 V N 2.780 122.708 119.914 0.025 0.000 2.914 122 V HA 0.799 4.903 4.120 -0.026 0.000 0.314 122 V C -1.196 174.759 176.094 -0.232 0.000 1.084 122 V CA -1.000 61.247 62.300 -0.089 0.000 0.963 122 V CB 2.159 34.009 31.823 0.045 0.000 1.025 122 V HN 0.779 nan 8.190 nan 0.000 0.432 123 K N 4.253 124.370 120.400 -0.472 0.000 2.394 123 K HA 0.747 5.051 4.320 -0.026 0.000 0.260 123 K C -1.808 174.586 176.600 -0.344 0.000 0.967 123 K CA -0.319 55.649 56.287 -0.531 0.000 0.855 123 K CB 1.602 33.422 32.500 -1.132 0.000 1.101 123 K HN 0.535 nan 8.250 nan 0.000 0.433 124 V N 4.487 124.258 119.914 -0.238 0.000 2.638 124 V HA 0.683 4.788 4.120 -0.026 0.000 0.306 124 V C 0.770 176.779 176.094 -0.142 0.000 1.052 124 V CA 0.098 62.289 62.300 -0.182 0.000 0.885 124 V CB 0.969 32.672 31.823 -0.200 0.000 0.999 124 V HN 1.051 nan 8.190 nan 0.000 0.424 125 G N 4.814 113.550 108.800 -0.106 0.000 2.565 125 G HA2 -0.282 3.662 3.960 -0.026 0.000 0.295 125 G HA3 -0.282 3.662 3.960 -0.026 0.000 0.295 125 G C 0.335 175.197 174.900 -0.063 0.000 1.165 125 G CA 0.703 45.757 45.100 -0.076 0.000 0.977 125 G HN 1.085 nan 8.290 nan 0.000 0.546 126 D N 0.844 121.213 120.400 -0.052 0.000 2.462 126 D HA 0.286 4.910 4.640 -0.026 0.000 0.221 126 D C 0.392 176.675 176.300 -0.028 0.000 1.173 126 D CA 0.261 54.243 54.000 -0.030 0.000 0.831 126 D CB 0.287 41.077 40.800 -0.015 0.000 1.001 126 D HN 0.451 nan 8.370 nan 0.000 0.499 127 K N 0.569 120.935 120.400 -0.057 0.000 2.371 127 K HA 0.356 4.660 4.320 -0.026 0.000 0.251 127 K C -0.684 175.873 176.600 -0.070 0.000 0.934 127 K CA -0.521 55.739 56.287 -0.045 0.000 0.798 127 K CB 2.760 35.223 32.500 -0.062 0.000 1.204 127 K HN 0.035 nan 8.250 nan 0.000 0.427 128 E N 2.796 122.985 120.200 -0.017 0.000 2.174 128 E HA 0.326 4.660 4.350 -0.026 0.000 0.282 128 E C -0.979 175.653 176.600 0.052 0.000 0.992 128 E CA -0.667 55.732 56.400 -0.003 0.000 0.803 128 E CB 0.767 30.510 29.700 0.071 0.000 1.090 128 E HN 0.143 nan 8.360 nan 0.000 0.396 129 L N 4.159 125.430 121.223 0.080 0.000 2.376 129 L HA 0.551 4.875 4.340 -0.026 0.000 0.258 129 L C -0.615 176.490 176.870 0.390 0.000 1.013 129 L CA -0.855 54.098 54.840 0.188 0.000 0.822 129 L CB 1.249 43.351 42.059 0.071 0.000 1.388 129 L HN 0.506 nan 8.230 nan 0.000 0.413 130 F N -1.117 118.977 119.950 0.240 0.000 2.593 130 F HA 0.863 5.373 4.527 -0.029 0.000 0.320 130 F C -0.293 175.335 175.800 -0.288 0.000 1.060 130 F CA -0.681 57.364 58.000 0.074 0.000 0.940 130 F CB 2.076 41.073 39.000 -0.005 0.000 1.268 130 F HN 0.404 nan 8.300 nan 0.000 0.475 131 T N 0.950 115.252 114.554 -0.420 0.000 2.900 131 T HA 0.295 4.629 4.350 -0.026 0.000 0.295 131 T C -0.084 174.531 174.700 -0.142 0.000 1.044 131 T CA -0.638 61.034 62.100 -0.713 0.000 0.995 131 T CB 1.016 69.215 68.868 -1.115 0.000 1.072 131 T HN 0.875 nan 8.240 nan 0.000 0.473 132 N N 2.673 121.300 118.700 -0.121 0.000 2.270 132 N HA 0.057 4.781 4.740 -0.026 0.000 0.198 132 N C -0.140 175.334 175.510 -0.059 0.000 1.117 132 N CA -0.301 52.747 53.050 -0.003 0.000 0.845 132 N CB 0.143 38.662 38.487 0.053 0.000 0.980 132 N HN 0.257 nan 8.380 nan 0.000 0.486 133 R N 0.945 121.376 120.500 -0.116 0.000 2.220 133 R HA 0.351 4.675 4.340 -0.026 0.000 0.340 133 R C 0.827 177.086 176.300 -0.068 0.000 1.076 133 R CA -0.081 55.970 56.100 -0.082 0.000 0.920 133 R CB 0.480 30.725 30.300 -0.092 0.000 1.062 133 R HN 0.213 nan 8.270 nan 0.000 0.469 134 A N 3.542 126.334 122.820 -0.046 0.000 1.940 134 A HA -0.231 4.073 4.320 -0.026 0.000 0.219 134 A C 1.544 179.090 177.584 -0.063 0.000 1.176 134 A CA 1.345 53.355 52.037 -0.046 0.000 0.631 134 A CB -0.181 18.810 19.000 -0.014 0.000 0.814 134 A HN 0.569 nan 8.150 nan 0.000 0.446 135 N N -0.036 118.637 118.700 -0.044 0.000 2.272 135 N HA -0.084 4.640 4.740 -0.026 0.000 0.185 135 N C 1.380 176.864 175.510 -0.043 0.000 1.014 135 N CA 0.987 54.013 53.050 -0.039 0.000 0.870 135 N CB -0.444 38.032 38.487 -0.019 0.000 0.975 135 N HN 0.544 nan 8.380 nan 0.000 0.433 136 L N 0.761 121.961 121.223 -0.038 0.000 2.478 136 L HA -0.046 4.278 4.340 -0.026 0.000 0.223 136 L C 2.092 178.898 176.870 -0.107 0.000 1.140 136 L CA 0.404 55.249 54.840 0.009 0.000 0.842 136 L CB -0.137 41.966 42.059 0.073 0.000 0.953 136 L HN 0.172 nan 8.230 nan 0.000 0.452 137 Q N -0.231 119.381 119.800 -0.313 0.000 2.061 137 Q HA -0.204 4.120 4.340 -0.026 0.000 0.204 137 Q C 2.403 178.146 176.000 -0.428 0.000 0.984 137 Q CA 2.116 57.470 55.803 -0.747 0.000 0.846 137 Q CB -0.203 28.115 28.738 -0.701 0.000 0.902 137 Q HN 0.579 nan 8.270 nan 0.000 0.421 138 S N 0.640 116.220 115.700 -0.200 0.000 2.406 138 S HA -0.038 4.416 4.470 -0.026 0.000 0.228 138 S C 1.995 176.555 174.600 -0.067 0.000 1.020 138 S CA 0.554 58.693 58.200 -0.102 0.000 0.965 138 S CB -0.398 62.758 63.200 -0.073 0.000 0.798 138 S HN 0.231 nan 8.310 nan 0.000 0.488 139 L N 0.636 121.814 121.223 -0.075 0.000 2.046 139 L HA -0.016 4.308 4.340 -0.026 0.000 0.208 139 L C 2.600 179.501 176.870 0.052 0.000 1.077 139 L CA 1.194 55.966 54.840 -0.114 0.000 0.747 139 L CB -0.700 41.269 42.059 -0.150 0.000 0.896 139 L HN 0.297 nan 8.230 nan 0.000 0.432 140 L N -0.726 120.616 121.223 0.198 0.000 2.093 140 L HA -0.215 4.110 4.340 -0.026 0.000 0.208 140 L C 2.525 179.562 176.870 0.278 0.000 1.085 140 L CA 0.664 55.711 54.840 0.344 0.000 0.755 140 L CB -0.350 41.975 42.059 0.443 0.000 0.904 140 L HN 0.218 nan 8.230 nan 0.000 0.435 141 L N -0.833 120.521 121.223 0.218 0.000 2.093 141 L HA -0.165 4.160 4.340 -0.026 0.000 0.208 141 L C 2.593 179.540 176.870 0.128 0.000 1.085 141 L CA 1.620 56.587 54.840 0.211 0.000 0.755 141 L CB -0.394 41.778 42.059 0.189 0.000 0.904 141 L HN 0.089 nan 8.230 nan 0.000 0.435 142 S N -0.271 115.471 115.700 0.071 0.000 2.370 142 S HA -0.194 4.261 4.470 -0.026 0.000 0.226 142 S C 2.100 176.737 174.600 0.061 0.000 1.033 142 S CA 1.173 59.394 58.200 0.035 0.000 1.011 142 S CB -0.610 62.571 63.200 -0.031 0.000 0.852 142 S HN 0.661 nan 8.310 nan 0.000 0.457 143 A N 1.112 123.998 122.820 0.110 0.000 1.933 143 A HA -0.196 4.108 4.320 -0.026 0.000 0.218 143 A C 2.105 179.766 177.584 0.128 0.000 1.175 143 A CA 1.746 53.882 52.037 0.164 0.000 0.628 143 A CB -0.680 18.522 19.000 0.336 0.000 0.814 143 A HN 0.578 nan 8.150 nan 0.000 0.444 144 Q N -0.360 119.520 119.800 0.133 0.000 2.050 144 Q HA -0.138 4.186 4.340 -0.026 0.000 0.202 144 Q C 1.962 178.012 176.000 0.084 0.000 0.980 144 Q CA 1.772 57.640 55.803 0.107 0.000 0.840 144 Q CB -0.240 28.576 28.738 0.131 0.000 0.898 144 Q HN 0.697 nan 8.270 nan 0.000 0.424 145 I N 0.606 121.224 120.570 0.081 0.000 2.286 145 I HA -0.223 3.931 4.170 -0.026 0.000 0.248 145 I C 2.204 178.349 176.117 0.048 0.000 1.115 145 I CA 1.655 62.991 61.300 0.060 0.000 1.392 145 I CB -0.246 37.786 38.000 0.054 0.000 1.065 145 I HN 0.396 nan 8.210 nan 0.000 0.418 146 T N -2.204 112.379 114.554 0.048 0.000 3.107 146 T HA 0.273 4.607 4.350 -0.026 0.000 0.249 146 T C 1.396 176.120 174.700 0.041 0.000 1.096 146 T CA 0.345 62.468 62.100 0.038 0.000 1.012 146 T CB 0.333 69.219 68.868 0.030 0.000 0.977 146 T HN 0.519 nan 8.240 nan 0.000 0.527 147 G N 1.793 110.622 108.800 0.048 0.000 2.182 147 G HA2 -0.239 3.706 3.960 -0.026 0.000 0.248 147 G HA3 -0.239 3.706 3.960 -0.026 0.000 0.248 147 G C -0.041 174.885 174.900 0.043 0.000 1.042 147 G CA 0.091 45.215 45.100 0.041 0.000 0.775 147 G HN 0.580 nan 8.290 nan 0.000 0.501 148 M N 0.627 120.265 119.600 0.064 0.000 2.240 148 M HA 0.306 4.770 4.480 -0.026 0.000 0.333 148 M C 0.859 177.191 176.300 0.053 0.000 1.110 148 M CA 0.369 55.714 55.300 0.074 0.000 1.173 148 M CB 0.551 33.231 32.600 0.134 0.000 1.458 148 M HN 0.125 nan 8.290 nan 0.000 0.458 149 T N 2.575 117.149 114.554 0.033 0.000 2.817 149 T HA 0.449 4.783 4.350 -0.026 0.000 0.293 149 T C -0.257 174.427 174.700 -0.027 0.000 0.964 149 T CA -0.753 61.344 62.100 -0.004 0.000 1.085 149 T CB 0.411 69.272 68.868 -0.012 0.000 0.921 149 T HN 0.536 nan 8.240 nan 0.000 0.502 150 V N 1.202 121.067 119.914 -0.083 0.000 2.815 150 V HA 0.870 4.974 4.120 -0.026 0.000 0.314 150 V C -0.249 175.722 176.094 -0.204 0.000 1.064 150 V CA -0.754 61.434 62.300 -0.187 0.000 0.952 150 V CB 2.129 33.794 31.823 -0.264 0.000 1.020 150 V HN 0.768 nan 8.190 nan 0.000 0.439 151 T N 4.563 118.967 114.554 -0.249 0.000 2.812 151 T HA 0.664 4.999 4.350 -0.026 0.000 0.282 151 T C -0.390 174.140 174.700 -0.283 0.000 0.990 151 T CA -0.075 61.894 62.100 -0.218 0.000 0.960 151 T CB 1.000 69.776 68.868 -0.154 0.000 0.948 151 T HN 0.650 nan 8.240 nan 0.000 0.438 152 I N 3.236 123.619 120.570 -0.312 0.000 2.359 152 I HA 0.409 4.563 4.170 -0.026 0.000 0.294 152 I C 0.123 176.090 176.117 -0.248 0.000 0.987 152 I CA -0.808 60.257 61.300 -0.392 0.000 1.225 152 I CB 1.457 39.062 38.000 -0.659 0.000 1.366 152 I HN 0.312 nan 8.210 nan 0.000 0.466 153 K N 3.988 124.286 120.400 -0.170 0.000 2.274 153 K HA 0.650 4.955 4.320 -0.026 0.000 0.262 153 K C -0.591 175.973 176.600 -0.060 0.000 0.961 153 K CA -0.493 55.734 56.287 -0.098 0.000 0.833 153 K CB 2.068 34.529 32.500 -0.064 0.000 1.102 153 K HN 0.554 nan 8.250 nan 0.000 0.436 154 T N 0.838 115.356 114.554 -0.061 0.000 2.957 154 T HA 0.192 4.526 4.350 -0.026 0.000 0.336 154 T C -0.379 174.294 174.700 -0.044 0.000 1.462 154 T CA -0.695 61.381 62.100 -0.040 0.000 1.073 154 T CB 1.104 69.948 68.868 -0.040 0.000 1.319 154 T HN 0.652 nan 8.240 nan 0.000 0.485 155 N N 1.265 119.947 118.700 -0.030 0.000 2.463 155 N HA 0.247 4.971 4.740 -0.026 0.000 0.181 155 N C 0.728 176.232 175.510 -0.009 0.000 1.078 155 N CA 0.334 53.376 53.050 -0.013 0.000 0.902 155 N CB 0.269 38.756 38.487 0.001 0.000 0.970 155 N HN 0.601 nan 8.380 nan 0.000 0.451 156 A N 0.577 123.361 122.820 -0.061 0.000 3.157 156 A HA 0.225 4.529 4.320 -0.026 0.000 0.276 156 A C -0.277 177.101 177.584 -0.345 0.000 1.524 156 A CA -0.394 51.554 52.037 -0.149 0.000 1.236 156 A CB -0.428 18.463 19.000 -0.181 0.000 1.173 156 A HN 0.371 nan 8.150 nan 0.000 0.595 157 c N 3.453 121.975 118.600 -0.130 0.000 2.183 157 c HA 0.660 5.214 4.570 -0.026 0.000 0.409 157 c C -0.054 174.031 174.090 -0.009 0.000 1.022 157 c CA -0.235 56.030 56.329 -0.107 0.000 1.367 157 c CB -2.356 40.126 42.510 -0.047 0.000 1.650 157 c HN 0.872 nan 8.230 nan 0.000 0.499 158 H N 0.963 120.040 119.070 0.013 0.000 3.014 158 H HA 0.434 4.975 4.556 -0.025 0.000 0.337 158 H C -0.766 174.584 175.328 0.038 0.000 1.320 158 H CA -0.916 55.144 56.048 0.021 0.000 1.128 158 H CB -0.077 29.701 29.762 0.027 0.000 1.862 158 H HN 0.183 nan 8.280 nan 0.000 0.536 159 N N 0.493 119.320 118.700 0.212 0.000 2.411 159 N HA 0.257 4.981 4.740 -0.026 0.000 0.261 159 N C 1.119 176.775 175.510 0.243 0.000 1.248 159 N CA 2.086 55.232 53.050 0.160 0.000 0.885 159 N CB 0.838 39.396 38.487 0.118 0.000 1.062 159 N HN 1.100 nan 8.380 nan 0.000 0.471 160 G N 1.220 110.140 108.800 0.201 0.000 2.157 160 G HA2 -0.207 3.737 3.960 -0.026 0.000 0.248 160 G HA3 -0.207 3.737 3.960 -0.026 0.000 0.248 160 G C 0.508 175.617 174.900 0.349 0.000 0.979 160 G CA 0.049 45.308 45.100 0.264 0.000 0.650 160 G HN 0.838 nan 8.290 nan 0.000 0.529 161 G N 0.108 108.958 108.800 0.084 0.000 2.467 161 G HA2 0.669 4.614 3.960 -0.026 0.000 0.257 161 G HA3 0.669 4.614 3.960 -0.026 0.000 0.257 161 G C 0.687 175.501 174.900 -0.142 0.000 1.227 161 G CA 0.485 45.472 45.100 -0.188 0.000 0.835 161 G HN 1.154 nan 8.290 nan 0.000 0.556 162 G N -0.590 108.003 108.800 -0.345 0.000 2.507 162 G HA2 0.669 4.613 3.960 -0.026 0.000 0.271 162 G HA3 0.669 4.613 3.960 -0.026 0.000 0.271 162 G C -0.728 173.946 174.900 -0.377 0.000 1.189 162 G CA -0.462 44.073 45.100 -0.941 0.000 0.859 162 G HN 1.041 nan 8.290 nan 0.000 0.542 163 F N -1.485 118.166 119.950 -0.498 0.000 2.686 163 F HA 0.644 5.153 4.527 -0.031 0.000 0.311 163 F C 0.410 176.085 175.800 -0.208 0.000 1.128 163 F CA -0.549 57.285 58.000 -0.276 0.000 0.946 163 F CB 1.668 40.535 39.000 -0.221 0.000 1.336 163 F HN 0.486 nan 8.300 nan 0.000 0.457 164 S N -1.792 113.895 115.700 -0.021 0.000 2.651 164 S HA 0.327 4.781 4.470 -0.026 0.000 0.259 164 S C -0.433 174.242 174.600 0.125 0.000 1.073 164 S CA -0.296 57.868 58.200 -0.059 0.000 1.090 164 S CB -0.177 62.977 63.200 -0.077 0.000 1.042 164 S HN 0.679 nan 8.310 nan 0.000 0.581 165 E N 1.562 121.868 120.200 0.177 0.000 2.175 165 E HA 0.651 4.986 4.350 -0.026 0.000 0.278 165 E C -1.403 175.220 176.600 0.038 0.000 0.969 165 E CA -0.700 55.754 56.400 0.089 0.000 0.796 165 E CB 2.167 31.882 29.700 0.025 0.000 1.104 165 E HN 0.154 nan 8.360 nan 0.000 0.395 166 V N 3.947 123.831 119.914 -0.050 0.000 2.851 166 V HA 0.419 4.523 4.120 -0.026 0.000 0.307 166 V C -0.540 175.341 176.094 -0.355 0.000 1.129 166 V CA -0.765 61.368 62.300 -0.280 0.000 0.932 166 V CB 1.869 33.427 31.823 -0.443 0.000 1.024 166 V HN 0.588 nan 8.190 nan 0.000 0.426 167 I N 3.663 123.996 120.570 -0.394 0.000 2.404 167 I HA 0.531 4.686 4.170 -0.026 0.000 0.293 167 I C -1.171 174.715 176.117 -0.385 0.000 0.992 167 I CA -0.257 60.891 61.300 -0.254 0.000 1.149 167 I CB 1.630 39.557 38.000 -0.122 0.000 1.315 167 I HN 0.438 nan 8.210 nan 0.000 0.446 168 F N 5.623 125.569 119.950 -0.007 0.000 2.411 168 F HA 0.598 5.121 4.527 -0.006 0.000 0.352 168 F C 0.497 176.293 175.800 -0.006 0.000 1.123 168 F CA -0.503 57.494 58.000 -0.005 0.000 1.044 168 F CB 1.058 40.061 39.000 0.004 0.000 1.135 168 F HN 0.315 nan 8.300 nan 0.000 0.461 169 R N 0.000 120.579 120.500 0.132 0.000 2.786 169 R HA 0.000 4.324 4.340 -0.026 0.000 0.208 169 R CA 0.000 56.148 56.100 0.079 0.000 0.921 169 R CB 0.000 30.319 30.300 0.032 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535