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 1c4q_1_A DATA FIRST_RESID 101 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELA 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 0.000 174.695 174.700 -0.008 0.000 0.000 101 T CA 0.000 62.100 62.100 0.000 0.000 0.000 101 T CB 0.000 68.871 68.868 0.006 0.000 0.000 102 P HA 0.353 nan 4.420 nan 0.000 0.275 102 P C -0.816 176.465 177.300 -0.031 0.000 1.228 102 P CA -0.272 62.818 63.100 -0.018 0.000 0.786 102 P CB 0.617 32.309 31.700 -0.013 0.000 0.927 103 D N 0.818 121.196 120.400 -0.038 0.000 2.424 103 D HA 0.012 4.635 4.640 -0.029 0.000 0.244 103 D C 0.928 177.191 176.300 -0.061 0.000 1.134 103 D CA -0.124 53.842 54.000 -0.056 0.000 0.881 103 D CB 0.682 41.450 40.800 -0.053 0.000 1.191 103 D HN 0.356 nan 8.370 nan 0.000 0.445 104 c N 2.692 121.240 118.600 -0.086 0.000 2.426 104 c HA 0.353 4.906 4.570 -0.029 0.000 0.318 104 c C 0.108 174.138 174.090 -0.099 0.000 1.451 104 c CA 0.368 56.644 56.329 -0.089 0.000 2.090 104 c CB -0.020 42.425 42.510 -0.109 0.000 2.151 104 c HN 0.515 nan 8.230 nan 0.000 0.608 105 V N -0.391 119.443 119.914 -0.133 0.000 2.971 105 V HA 0.726 4.829 4.120 -0.029 0.000 0.309 105 V C -0.888 175.122 176.094 -0.140 0.000 1.130 105 V CA -0.096 62.127 62.300 -0.129 0.000 0.964 105 V CB 1.218 32.952 31.823 -0.148 0.000 1.029 105 V HN 0.304 nan 8.190 nan 0.000 0.427 106 T N 1.953 116.441 114.554 -0.110 0.000 2.886 106 T HA 0.963 5.295 4.350 -0.029 0.000 0.292 106 T C 0.072 174.719 174.700 -0.089 0.000 1.012 106 T CA 0.142 62.179 62.100 -0.105 0.000 0.982 106 T CB 1.426 70.246 68.868 -0.080 0.000 1.018 106 T HN 1.838 nan 8.240 nan 0.000 0.451 107 G N 2.049 110.796 108.800 -0.088 0.000 2.327 107 G HA2 0.372 4.315 3.960 -0.029 0.000 0.291 107 G HA3 0.372 4.315 3.960 -0.029 0.000 0.291 107 G C -1.914 172.949 174.900 -0.062 0.000 1.290 107 G CA -0.924 44.136 45.100 -0.067 0.000 0.857 107 G HN 0.522 nan 8.290 nan 0.000 0.520 108 K N -0.196 120.178 120.400 -0.043 0.000 2.126 108 K HA 0.537 4.839 4.320 -0.029 0.000 0.257 108 K C 0.219 176.791 176.600 -0.046 0.000 1.007 108 K CA -0.542 55.729 56.287 -0.027 0.000 0.928 108 K CB 1.913 34.408 32.500 -0.008 0.000 1.013 108 K HN 0.336 nan 8.250 nan 0.000 0.473 109 V N 3.880 123.778 119.914 -0.027 0.000 2.439 109 V HA -0.025 4.078 4.120 -0.029 0.000 0.271 109 V C 1.534 177.604 176.094 -0.040 0.000 1.040 109 V CA 0.187 62.459 62.300 -0.047 0.000 1.002 109 V CB 0.491 32.319 31.823 0.008 0.000 1.000 109 V HN 0.627 nan 8.190 nan 0.000 0.477 110 E N 4.340 124.479 120.200 -0.101 0.000 2.076 110 E HA 0.019 4.351 4.350 -0.029 0.000 0.190 110 E C -0.059 176.591 176.600 0.083 0.000 0.979 110 E CA 1.136 57.518 56.400 -0.030 0.000 0.807 110 E CB 0.224 29.888 29.700 -0.060 0.000 0.761 110 E HN 0.853 nan 8.360 nan 0.000 0.454 111 Y N -1.771 118.521 120.300 -0.014 0.000 2.677 111 Y HA 0.510 5.041 4.550 -0.031 0.000 0.334 111 Y C -0.669 175.199 175.900 -0.053 0.000 1.196 111 Y CA -1.379 56.709 58.100 -0.019 0.000 1.059 111 Y CB 0.728 39.173 38.460 -0.026 0.000 1.315 111 Y HN -0.157 nan 8.280 nan 0.000 0.455 112 T N -0.532 114.126 114.554 0.173 0.000 2.916 112 T HA 0.749 5.081 4.350 -0.029 0.000 0.292 112 T C -1.375 173.271 174.700 -0.091 0.000 1.055 112 T CA -0.981 61.061 62.100 -0.096 0.000 1.009 112 T CB 2.503 71.262 68.868 -0.180 0.000 1.118 112 T HN 0.961 nan 8.240 nan 0.000 0.497 113 K N 0.768 120.934 120.400 -0.389 0.000 2.535 113 K HA 0.434 4.737 4.320 -0.029 0.000 0.251 113 K C -2.088 174.367 176.600 -0.241 0.000 0.942 113 K CA -0.888 55.300 56.287 -0.166 0.000 0.798 113 K CB 2.174 34.662 32.500 -0.020 0.000 1.267 113 K HN 0.742 nan 8.250 nan 0.000 0.434 114 Y N 3.698 123.965 120.300 -0.055 0.000 2.327 114 Y HA 0.347 4.875 4.550 -0.036 0.000 0.336 114 Y C -0.472 175.471 175.900 0.072 0.000 1.035 114 Y CA -0.125 58.056 58.100 0.134 0.000 1.165 114 Y CB 0.862 39.452 38.460 0.217 0.000 1.181 114 Y HN 0.597 nan 8.280 nan 0.000 0.494 115 N N 3.814 122.441 118.700 -0.122 0.000 2.472 115 N HA 0.050 4.773 4.740 -0.029 0.000 0.289 115 N C 0.267 175.804 175.510 0.044 0.000 1.156 115 N CA -0.351 52.687 53.050 -0.020 0.000 0.940 115 N CB 1.350 39.792 38.487 -0.074 0.000 1.200 115 N HN 0.803 nan 8.380 nan 0.000 0.511 116 D N -0.095 120.351 120.400 0.076 0.000 2.218 116 D HA -0.162 4.460 4.640 -0.029 0.000 0.204 116 D C 0.388 176.730 176.300 0.071 0.000 0.976 116 D CA 1.109 55.168 54.000 0.099 0.000 0.853 116 D CB 0.111 40.951 40.800 0.067 0.000 0.939 116 D HN 0.576 nan 8.370 nan 0.000 0.481 117 D N -1.183 119.227 120.400 0.017 0.000 2.336 117 D HA -0.023 4.599 4.640 -0.029 0.000 0.228 117 D C 0.003 176.284 176.300 -0.033 0.000 1.120 117 D CA 0.084 54.085 54.000 0.001 0.000 0.839 117 D CB -0.191 40.603 40.800 -0.010 0.000 0.932 117 D HN 0.126 nan 8.370 nan 0.000 0.509 118 D N -0.433 119.920 120.400 -0.078 0.000 3.077 118 D HA -0.162 4.460 4.640 -0.029 0.000 0.212 118 D C 0.124 176.240 176.300 -0.307 0.000 1.125 118 D CA 1.430 55.310 54.000 -0.200 0.000 0.970 118 D CB -1.981 38.825 40.800 0.009 0.000 1.110 118 D HN 0.571 nan 8.370 nan 0.000 0.419 119 T N -2.067 112.346 114.554 -0.236 0.000 2.788 119 T HA 0.552 4.885 4.350 -0.029 0.000 0.280 119 T C -0.126 174.484 174.700 -0.149 0.000 0.984 119 T CA -0.662 61.343 62.100 -0.157 0.000 0.972 119 T CB 1.779 70.589 68.868 -0.096 0.000 1.039 119 T HN 0.064 nan 8.240 nan 0.000 0.530 120 F N 0.287 120.105 119.950 -0.220 0.000 2.539 120 F HA 0.496 5.019 4.527 -0.006 0.000 0.318 120 F C -0.322 175.475 175.800 -0.006 0.000 1.135 120 F CA -0.533 57.388 58.000 -0.130 0.000 0.915 120 F CB 2.055 41.009 39.000 -0.077 0.000 1.176 120 F HN 0.716 nan 8.300 nan 0.000 0.440 121 T N 5.431 119.817 114.554 -0.280 0.000 2.829 121 T HA 0.584 4.916 4.350 -0.029 0.000 0.282 121 T C -1.194 173.364 174.700 -0.236 0.000 0.990 121 T CA -0.451 61.568 62.100 -0.136 0.000 1.028 121 T CB 1.570 70.391 68.868 -0.078 0.000 0.951 121 T HN 0.454 nan 8.240 nan 0.000 0.460 122 V N 3.262 123.130 119.914 -0.077 0.000 2.735 122 V HA 0.759 4.862 4.120 -0.029 0.000 0.310 122 V C -1.052 174.861 176.094 -0.301 0.000 1.061 122 V CA -0.946 61.254 62.300 -0.166 0.000 0.913 122 V CB 2.035 33.833 31.823 -0.041 0.000 1.005 122 V HN 0.766 nan 8.190 nan 0.000 0.428 123 K N 4.852 124.930 120.400 -0.536 0.000 2.339 123 K HA 0.745 5.048 4.320 -0.029 0.000 0.264 123 K C -1.736 174.640 176.600 -0.374 0.000 0.986 123 K CA -0.306 55.626 56.287 -0.593 0.000 0.866 123 K CB 1.582 33.347 32.500 -1.223 0.000 1.103 123 K HN 0.508 nan 8.250 nan 0.000 0.441 124 V N 4.434 124.189 119.914 -0.264 0.000 2.638 124 V HA 0.689 4.792 4.120 -0.029 0.000 0.306 124 V C 0.728 176.730 176.094 -0.153 0.000 1.052 124 V CA 0.029 62.212 62.300 -0.195 0.000 0.885 124 V CB 0.973 32.671 31.823 -0.209 0.000 0.999 124 V HN 1.045 nan 8.190 nan 0.000 0.424 125 G N 4.802 113.534 108.800 -0.112 0.000 2.561 125 G HA2 -0.278 3.664 3.960 -0.029 0.000 0.289 125 G HA3 -0.278 3.664 3.960 -0.029 0.000 0.289 125 G C 0.303 175.161 174.900 -0.071 0.000 1.169 125 G CA 0.702 45.752 45.100 -0.083 0.000 0.980 125 G HN 1.111 nan 8.290 nan 0.000 0.550 126 D N 1.041 121.405 120.400 -0.060 0.000 2.424 126 D HA 0.331 4.954 4.640 -0.029 0.000 0.220 126 D C 0.556 176.831 176.300 -0.042 0.000 1.150 126 D CA 0.321 54.298 54.000 -0.040 0.000 0.831 126 D CB 0.195 40.982 40.800 -0.023 0.000 0.981 126 D HN 0.638 nan 8.370 nan 0.000 0.500 127 K N 0.191 120.547 120.400 -0.075 0.000 2.464 127 K HA 0.338 4.641 4.320 -0.029 0.000 0.253 127 K C -0.676 175.859 176.600 -0.109 0.000 0.933 127 K CA -0.661 55.584 56.287 -0.071 0.000 0.801 127 K CB 2.629 35.082 32.500 -0.078 0.000 1.271 127 K HN -0.057 nan 8.250 nan 0.000 0.430 128 E N 2.661 122.820 120.200 -0.068 0.000 2.249 128 E HA 0.389 4.721 4.350 -0.029 0.000 0.280 128 E C -0.801 175.774 176.600 -0.042 0.000 1.016 128 E CA -0.407 55.946 56.400 -0.079 0.000 0.830 128 E CB 1.116 30.818 29.700 0.004 0.000 1.081 128 E HN 0.248 nan 8.360 nan 0.000 0.395 129 L N 1.469 122.677 121.223 -0.025 0.000 2.371 129 L HA 0.755 5.077 4.340 -0.029 0.000 0.262 129 L C -0.750 176.289 176.870 0.281 0.000 1.006 129 L CA -0.918 53.978 54.840 0.093 0.000 0.818 129 L CB 2.074 44.133 42.059 0.001 0.000 1.354 129 L HN 0.538 nan 8.230 nan 0.000 0.415 130 A N 0.596 123.582 122.820 0.277 0.000 2.435 130 A HA 0.818 5.121 4.320 -0.029 0.000 0.304 130 A C -0.843 176.626 177.584 -0.191 0.000 1.064 130 A CA -0.517 51.594 52.037 0.123 0.000 0.727 130 A CB 2.130 21.145 19.000 0.026 0.000 1.284 130 A HN 0.548 nan 8.150 nan 0.000 0.415 131 T N 0.091 114.434 114.554 -0.352 0.000 2.876 131 T HA 0.438 4.771 4.350 -0.029 0.000 0.289 131 T C 0.347 174.892 174.700 -0.259 0.000 1.014 131 T CA -0.360 61.390 62.100 -0.582 0.000 0.986 131 T CB 0.753 68.997 68.868 -1.040 0.000 1.021 131 T HN 0.796 nan 8.240 nan 0.000 0.458 132 N N 2.842 121.409 118.700 -0.223 0.000 2.270 132 N HA 0.050 4.772 4.740 -0.029 0.000 0.198 132 N C -0.148 175.290 175.510 -0.119 0.000 1.117 132 N CA -0.305 52.663 53.050 -0.136 0.000 0.845 132 N CB 0.167 38.594 38.487 -0.101 0.000 0.980 132 N HN 0.287 nan 8.380 nan 0.000 0.486 133 R N 0.951 121.364 120.500 -0.145 0.000 2.210 133 R HA 0.345 4.668 4.340 -0.029 0.000 0.338 133 R C 0.839 177.087 176.300 -0.087 0.000 1.062 133 R CA -0.005 56.035 56.100 -0.100 0.000 0.902 133 R CB 0.547 30.791 30.300 -0.093 0.000 1.050 133 R HN 0.203 nan 8.270 nan 0.000 0.461 134 A N 3.696 126.476 122.820 -0.066 0.000 1.940 134 A HA -0.235 4.068 4.320 -0.029 0.000 0.219 134 A C 1.579 179.119 177.584 -0.074 0.000 1.176 134 A CA 1.338 53.337 52.037 -0.063 0.000 0.631 134 A CB -0.202 18.780 19.000 -0.031 0.000 0.814 134 A HN 0.586 nan 8.150 nan 0.000 0.446 135 N N 0.017 118.687 118.700 -0.051 0.000 2.272 135 N HA -0.101 4.621 4.740 -0.029 0.000 0.185 135 N C 1.411 176.895 175.510 -0.043 0.000 1.014 135 N CA 1.072 54.097 53.050 -0.041 0.000 0.870 135 N CB -0.455 38.021 38.487 -0.018 0.000 0.975 135 N HN 0.546 nan 8.380 nan 0.000 0.433 136 L N 0.763 121.963 121.223 -0.038 0.000 2.395 136 L HA -0.051 4.271 4.340 -0.029 0.000 0.218 136 L C 2.122 178.935 176.870 -0.095 0.000 1.130 136 L CA 0.427 55.278 54.840 0.018 0.000 0.826 136 L CB -0.143 41.965 42.059 0.082 0.000 0.941 136 L HN 0.180 nan 8.230 nan 0.000 0.451 137 Q N -0.224 119.398 119.800 -0.297 0.000 2.020 137 Q HA -0.200 4.122 4.340 -0.029 0.000 0.202 137 Q C 2.442 178.185 176.000 -0.428 0.000 0.982 137 Q CA 2.119 57.479 55.803 -0.738 0.000 0.838 137 Q CB -0.200 28.118 28.738 -0.699 0.000 0.899 137 Q HN 0.577 nan 8.270 nan 0.000 0.423 138 S N 0.767 116.340 115.700 -0.213 0.000 2.383 138 S HA -0.076 4.376 4.470 -0.029 0.000 0.227 138 S C 2.026 176.584 174.600 -0.071 0.000 1.026 138 S CA 0.713 58.847 58.200 -0.110 0.000 0.981 138 S CB -0.515 62.637 63.200 -0.080 0.000 0.818 138 S HN 0.247 nan 8.310 nan 0.000 0.472 139 L N 0.667 121.846 121.223 -0.074 0.000 2.046 139 L HA -0.016 4.307 4.340 -0.029 0.000 0.208 139 L C 2.665 179.571 176.870 0.059 0.000 1.077 139 L CA 1.169 55.944 54.840 -0.107 0.000 0.747 139 L CB -0.729 41.235 42.059 -0.158 0.000 0.896 139 L HN 0.287 nan 8.230 nan 0.000 0.432 140 L N -0.712 120.641 121.223 0.217 0.000 2.093 140 L HA -0.215 4.107 4.340 -0.029 0.000 0.208 140 L C 2.538 179.579 176.870 0.285 0.000 1.085 140 L CA 0.720 55.779 54.840 0.365 0.000 0.755 140 L CB -0.352 41.986 42.059 0.466 0.000 0.904 140 L HN 0.219 nan 8.230 nan 0.000 0.435 141 L N -0.867 120.488 121.223 0.221 0.000 2.056 141 L HA -0.160 4.163 4.340 -0.029 0.000 0.207 141 L C 2.607 179.554 176.870 0.128 0.000 1.078 141 L CA 1.621 56.590 54.840 0.214 0.000 0.749 141 L CB -0.390 41.779 42.059 0.184 0.000 0.901 141 L HN 0.081 nan 8.230 nan 0.000 0.433 142 S N -0.306 115.437 115.700 0.072 0.000 2.370 142 S HA -0.197 4.256 4.470 -0.029 0.000 0.226 142 S C 2.095 176.730 174.600 0.057 0.000 1.033 142 S CA 1.181 59.399 58.200 0.030 0.000 1.011 142 S CB -0.600 62.579 63.200 -0.036 0.000 0.852 142 S HN 0.655 nan 8.310 nan 0.000 0.457 143 A N 1.043 123.928 122.820 0.108 0.000 1.933 143 A HA -0.198 4.104 4.320 -0.029 0.000 0.218 143 A C 2.096 179.756 177.584 0.127 0.000 1.175 143 A CA 1.755 53.889 52.037 0.162 0.000 0.628 143 A CB -0.657 18.544 19.000 0.335 0.000 0.814 143 A HN 0.582 nan 8.150 nan 0.000 0.444 144 Q N -0.410 119.468 119.800 0.131 0.000 2.046 144 Q HA -0.113 4.210 4.340 -0.029 0.000 0.200 144 Q C 1.957 178.005 176.000 0.081 0.000 0.975 144 Q CA 1.631 57.497 55.803 0.105 0.000 0.836 144 Q CB -0.220 28.595 28.738 0.128 0.000 0.896 144 Q HN 0.699 nan 8.270 nan 0.000 0.428 145 I N 0.623 121.240 120.570 0.078 0.000 2.315 145 I HA -0.213 3.940 4.170 -0.029 0.000 0.248 145 I C 2.202 178.347 176.117 0.045 0.000 1.117 145 I CA 1.631 62.966 61.300 0.058 0.000 1.404 145 I CB -0.219 37.812 38.000 0.051 0.000 1.071 145 I HN 0.393 nan 8.210 nan 0.000 0.419 146 T N -2.398 112.184 114.554 0.046 0.000 3.107 146 T HA 0.265 4.598 4.350 -0.029 0.000 0.249 146 T C 1.432 176.156 174.700 0.039 0.000 1.096 146 T CA 0.371 62.493 62.100 0.036 0.000 1.012 146 T CB 0.401 69.285 68.868 0.027 0.000 0.977 146 T HN 0.504 nan 8.240 nan 0.000 0.527 147 G N 1.938 110.766 108.800 0.047 0.000 2.176 147 G HA2 -0.252 3.690 3.960 -0.029 0.000 0.252 147 G HA3 -0.252 3.690 3.960 -0.029 0.000 0.252 147 G C 0.029 174.955 174.900 0.044 0.000 1.024 147 G CA 0.224 45.348 45.100 0.041 0.000 0.755 147 G HN 0.600 nan 8.290 nan 0.000 0.507 148 M N 0.405 120.043 119.600 0.065 0.000 2.232 148 M HA 0.303 4.765 4.480 -0.029 0.000 0.321 148 M C 0.768 177.102 176.300 0.055 0.000 1.101 148 M CA 0.602 55.948 55.300 0.076 0.000 1.181 148 M CB 0.384 33.066 32.600 0.137 0.000 1.432 148 M HN 0.098 nan 8.290 nan 0.000 0.457 149 T N 2.412 116.990 114.554 0.039 0.000 2.771 149 T HA 0.493 4.825 4.350 -0.029 0.000 0.291 149 T C -0.357 174.331 174.700 -0.020 0.000 0.954 149 T CA -0.750 61.350 62.100 0.001 0.000 1.045 149 T CB 0.551 69.415 68.868 -0.007 0.000 0.917 149 T HN 0.535 nan 8.240 nan 0.000 0.484 150 V N 1.496 121.366 119.914 -0.074 0.000 2.815 150 V HA 0.871 4.974 4.120 -0.029 0.000 0.314 150 V C -0.243 175.737 176.094 -0.190 0.000 1.064 150 V CA -0.682 61.516 62.300 -0.171 0.000 0.952 150 V CB 2.135 33.809 31.823 -0.248 0.000 1.020 150 V HN 0.736 nan 8.190 nan 0.000 0.439 151 T N 4.763 119.179 114.554 -0.230 0.000 2.812 151 T HA 0.676 5.008 4.350 -0.029 0.000 0.282 151 T C -0.432 174.112 174.700 -0.260 0.000 0.990 151 T CA -0.093 61.888 62.100 -0.198 0.000 0.960 151 T CB 1.013 69.797 68.868 -0.140 0.000 0.948 151 T HN 0.658 nan 8.240 nan 0.000 0.438 152 I N 3.392 123.793 120.570 -0.281 0.000 2.354 152 I HA 0.410 4.563 4.170 -0.029 0.000 0.292 152 I C 0.097 176.087 176.117 -0.211 0.000 0.989 152 I CA -0.801 60.288 61.300 -0.353 0.000 1.188 152 I CB 1.502 39.139 38.000 -0.606 0.000 1.342 152 I HN 0.300 nan 8.210 nan 0.000 0.457 153 K N 4.075 124.401 120.400 -0.124 0.000 2.206 153 K HA 0.690 4.992 4.320 -0.029 0.000 0.264 153 K C -0.560 176.034 176.600 -0.010 0.000 0.967 153 K CA -0.531 55.719 56.287 -0.061 0.000 0.844 153 K CB 2.139 34.618 32.500 -0.034 0.000 1.099 153 K HN 0.553 nan 8.250 nan 0.000 0.441 154 T N 0.821 115.365 114.554 -0.017 0.000 2.893 154 T HA 0.178 4.510 4.350 -0.029 0.000 0.337 154 T C -0.541 174.153 174.700 -0.009 0.000 1.587 154 T CA -0.688 61.418 62.100 0.010 0.000 1.066 154 T CB 1.071 69.959 68.868 0.034 0.000 1.414 154 T HN 0.664 nan 8.240 nan 0.000 0.488 155 N N 1.146 119.849 118.700 0.004 0.000 2.412 155 N HA 0.301 5.023 4.740 -0.029 0.000 0.184 155 N C 0.596 176.115 175.510 0.015 0.000 1.101 155 N CA 0.251 53.306 53.050 0.010 0.000 0.881 155 N CB 0.352 38.850 38.487 0.019 0.000 0.969 155 N HN 0.596 nan 8.380 nan 0.000 0.459 156 A N 0.524 123.330 122.820 -0.022 0.000 3.175 156 A HA 0.225 4.528 4.320 -0.029 0.000 0.289 156 A C -0.237 177.156 177.584 -0.318 0.000 1.429 156 A CA -0.415 51.565 52.037 -0.095 0.000 1.155 156 A CB -0.415 18.530 19.000 -0.091 0.000 1.169 156 A HN 0.363 nan 8.150 nan 0.000 0.574 157 c N 3.282 121.804 118.600 -0.130 0.000 2.400 157 c HA 0.602 5.155 4.570 -0.029 0.000 0.457 157 c C 0.079 174.139 174.090 -0.051 0.000 1.020 157 c CA -0.207 56.051 56.329 -0.118 0.000 1.258 157 c CB -2.504 39.979 42.510 -0.045 0.000 1.532 157 c HN 0.855 nan 8.230 nan 0.000 0.537 158 H N 0.339 119.409 119.070 -0.000 0.000 3.017 158 H HA 0.367 4.906 4.556 -0.028 0.000 0.346 158 H C -0.511 174.819 175.328 0.002 0.000 1.286 158 H CA -0.924 55.124 56.048 -0.001 0.000 1.120 158 H CB 0.077 29.840 29.762 0.003 0.000 1.860 158 H HN 0.232 nan 8.280 nan 0.000 0.542 159 N N 0.243 119.040 118.700 0.161 0.000 2.411 159 N HA 0.163 4.885 4.740 -0.029 0.000 0.261 159 N C 0.846 176.453 175.510 0.162 0.000 1.248 159 N CA 1.956 55.068 53.050 0.102 0.000 0.885 159 N CB 0.302 38.838 38.487 0.083 0.000 1.062 159 N HN 1.137 nan 8.380 nan 0.000 0.471 160 G N 2.111 110.958 108.800 0.078 0.000 2.175 160 G HA2 -0.214 3.728 3.960 -0.029 0.000 0.244 160 G HA3 -0.214 3.728 3.960 -0.029 0.000 0.244 160 G C 0.477 175.414 174.900 0.060 0.000 0.982 160 G CA 0.069 45.223 45.100 0.090 0.000 0.641 160 G HN 0.872 nan 8.290 nan 0.000 0.527 161 G N 0.339 109.074 108.800 -0.110 0.000 2.491 161 G HA2 0.615 4.557 3.960 -0.029 0.000 0.242 161 G HA3 0.615 4.557 3.960 -0.029 0.000 0.242 161 G C 0.752 175.621 174.900 -0.051 0.000 1.266 161 G CA 0.619 45.542 45.100 -0.295 0.000 0.844 161 G HN 1.217 nan 8.290 nan 0.000 0.571 162 G N -0.537 108.252 108.800 -0.018 0.000 2.476 162 G HA2 0.699 4.641 3.960 -0.029 0.000 0.286 162 G HA3 0.699 4.641 3.960 -0.029 0.000 0.286 162 G C -0.775 174.187 174.900 0.104 0.000 1.177 162 G CA -0.484 44.627 45.100 0.019 0.000 0.870 162 G HN 1.107 nan 8.290 nan 0.000 0.528 163 F N -1.370 118.551 119.950 -0.048 0.000 2.693 163 F HA 0.639 5.146 4.527 -0.033 0.000 0.309 163 F C 0.371 176.156 175.800 -0.025 0.000 1.129 163 F CA -0.537 57.436 58.000 -0.045 0.000 0.948 163 F CB 1.611 40.574 39.000 -0.062 0.000 1.315 163 F HN 0.500 nan 8.300 nan 0.000 0.447 164 S N -1.548 114.174 115.700 0.036 0.000 2.651 164 S HA 0.334 4.786 4.470 -0.029 0.000 0.259 164 S C -0.396 174.293 174.600 0.149 0.000 1.073 164 S CA -0.264 57.917 58.200 -0.032 0.000 1.090 164 S CB -0.161 63.017 63.200 -0.037 0.000 1.042 164 S HN 0.677 nan 8.310 nan 0.000 0.581 165 E N 1.539 121.871 120.200 0.221 0.000 2.175 165 E HA 0.650 4.983 4.350 -0.029 0.000 0.278 165 E C -1.419 175.232 176.600 0.084 0.000 0.969 165 E CA -0.668 55.808 56.400 0.127 0.000 0.796 165 E CB 2.120 31.856 29.700 0.059 0.000 1.104 165 E HN 0.167 nan 8.360 nan 0.000 0.395 166 V N 4.001 123.904 119.914 -0.018 0.000 2.851 166 V HA 0.403 4.505 4.120 -0.029 0.000 0.307 166 V C -0.521 175.370 176.094 -0.338 0.000 1.129 166 V CA -0.763 61.386 62.300 -0.253 0.000 0.932 166 V CB 1.883 33.448 31.823 -0.431 0.000 1.024 166 V HN 0.598 nan 8.190 nan 0.000 0.426 167 I N 3.659 124.012 120.570 -0.361 0.000 2.377 167 I HA 0.511 4.664 4.170 -0.029 0.000 0.293 167 I C -1.177 174.728 176.117 -0.354 0.000 0.987 167 I CA -0.267 60.895 61.300 -0.230 0.000 1.185 167 I CB 1.567 39.502 38.000 -0.108 0.000 1.341 167 I HN 0.448 nan 8.210 nan 0.000 0.455 168 F N 5.750 125.702 119.950 0.003 0.000 2.388 168 F HA 0.560 5.081 4.527 -0.010 0.000 0.358 168 F C 0.556 176.356 175.800 -0.001 0.000 1.122 168 F CA -0.475 57.527 58.000 0.002 0.000 1.056 168 F CB 0.975 39.981 39.000 0.010 0.000 1.155 168 F HN 0.324 nan 8.300 nan 0.000 0.461 169 R N 0.000 120.585 120.500 0.141 0.000 2.786 169 R HA 0.000 4.323 4.340 -0.029 0.000 0.208 169 R CA 0.000 56.151 56.100 0.084 0.000 0.921 169 R CB 0.000 30.322 30.300 0.036 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535