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 1qnu_1_A DATA FIRST_RESID 101 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL 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 0.000 174.689 174.700 -0.018 0.000 0.000 101 T CA 0.000 62.094 62.100 -0.010 0.000 0.000 101 T CB 0.000 68.862 68.868 -0.009 0.000 0.000 102 P HA 0.374 nan 4.420 nan 0.000 0.274 102 P C -0.819 176.458 177.300 -0.039 0.000 1.231 102 P CA -0.321 62.764 63.100 -0.024 0.000 0.790 102 P CB 0.623 32.312 31.700 -0.018 0.000 0.951 103 D N 0.617 120.990 120.400 -0.044 0.000 2.443 103 D HA 0.009 4.658 4.640 0.014 0.000 0.239 103 D C 0.926 177.185 176.300 -0.068 0.000 1.136 103 D CA -0.142 53.820 54.000 -0.063 0.000 0.879 103 D CB 0.691 41.456 40.800 -0.059 0.000 1.195 103 D HN 0.372 nan 8.370 nan 0.000 0.443 104 c N 2.071 120.614 118.600 -0.095 0.000 2.370 104 c HA 0.364 4.943 4.570 0.014 0.000 0.348 104 c C 0.036 174.064 174.090 -0.103 0.000 1.477 104 c CA 0.400 56.671 56.329 -0.096 0.000 2.302 104 c CB 0.020 42.455 42.510 -0.125 0.000 2.220 104 c HN 0.522 nan 8.230 nan 0.000 0.625 105 V N -0.336 119.495 119.914 -0.138 0.000 2.971 105 V HA 0.719 4.847 4.120 0.014 0.000 0.309 105 V C -0.888 175.121 176.094 -0.141 0.000 1.130 105 V CA -0.099 62.123 62.300 -0.130 0.000 0.964 105 V CB 1.199 32.935 31.823 -0.145 0.000 1.029 105 V HN 0.322 nan 8.190 nan 0.000 0.427 106 T N 1.945 116.433 114.554 -0.110 0.000 2.886 106 T HA 0.962 5.321 4.350 0.014 0.000 0.292 106 T C 0.095 174.743 174.700 -0.086 0.000 1.012 106 T CA 0.170 62.208 62.100 -0.103 0.000 0.982 106 T CB 1.371 70.192 68.868 -0.078 0.000 1.018 106 T HN 1.840 nan 8.240 nan 0.000 0.451 107 G N 2.024 110.773 108.800 -0.085 0.000 2.327 107 G HA2 0.323 4.292 3.960 0.014 0.000 0.291 107 G HA3 0.323 4.292 3.960 0.014 0.000 0.291 107 G C -1.910 172.956 174.900 -0.056 0.000 1.290 107 G CA -0.954 44.108 45.100 -0.063 0.000 0.857 107 G HN 0.574 nan 8.290 nan 0.000 0.520 108 K N -0.134 120.243 120.400 -0.039 0.000 2.118 108 K HA 0.521 4.850 4.320 0.014 0.000 0.264 108 K C 0.057 176.634 176.600 -0.038 0.000 1.000 108 K CA -0.570 55.704 56.287 -0.022 0.000 0.929 108 K CB 2.246 34.743 32.500 -0.005 0.000 1.021 108 K HN 0.287 nan 8.250 nan 0.000 0.463 109 V N 2.749 122.653 119.914 -0.018 0.000 2.446 109 V HA -0.038 4.090 4.120 0.014 0.000 0.276 109 V C 1.769 177.844 176.094 -0.032 0.000 1.030 109 V CA 0.382 62.661 62.300 -0.036 0.000 1.033 109 V CB 0.602 32.436 31.823 0.019 0.000 0.993 109 V HN 0.852 nan 8.190 nan 0.000 0.477 110 E N 4.289 124.433 120.200 -0.092 0.000 2.076 110 E HA -0.010 4.349 4.350 0.014 0.000 0.190 110 E C -0.096 176.545 176.600 0.069 0.000 0.979 110 E CA 0.845 57.225 56.400 -0.033 0.000 0.807 110 E CB 0.406 30.063 29.700 -0.072 0.000 0.761 110 E HN 0.825 nan 8.360 nan 0.000 0.454 111 Y N -2.161 118.134 120.300 -0.008 0.000 2.677 111 Y HA 0.454 5.012 4.550 0.013 0.000 0.334 111 Y C -0.979 174.893 175.900 -0.046 0.000 1.196 111 Y CA -1.018 57.072 58.100 -0.016 0.000 1.059 111 Y CB 0.776 39.222 38.460 -0.023 0.000 1.315 111 Y HN -0.134 nan 8.280 nan 0.000 0.455 112 T N -0.482 114.173 114.554 0.169 0.000 2.906 112 T HA 0.735 5.093 4.350 0.014 0.000 0.295 112 T C -1.448 173.183 174.700 -0.114 0.000 1.075 112 T CA -0.985 61.053 62.100 -0.102 0.000 1.005 112 T CB 2.525 71.296 68.868 -0.161 0.000 1.136 112 T HN 0.956 nan 8.240 nan 0.000 0.498 113 K N 0.880 121.025 120.400 -0.425 0.000 2.535 113 K HA 0.403 4.732 4.320 0.014 0.000 0.251 113 K C -2.050 174.372 176.600 -0.296 0.000 0.942 113 K CA -0.867 55.289 56.287 -0.218 0.000 0.798 113 K CB 2.261 34.734 32.500 -0.043 0.000 1.267 113 K HN 0.764 nan 8.250 nan 0.000 0.434 114 Y N 3.872 124.113 120.300 -0.098 0.000 2.327 114 Y HA 0.311 4.865 4.550 0.007 0.000 0.336 114 Y C -0.353 175.564 175.900 0.029 0.000 1.035 114 Y CA -0.064 58.089 58.100 0.088 0.000 1.165 114 Y CB 0.804 39.352 38.460 0.146 0.000 1.181 114 Y HN 0.584 nan 8.280 nan 0.000 0.494 115 N N 3.751 122.295 118.700 -0.260 0.000 2.482 115 N HA 0.042 4.790 4.740 0.014 0.000 0.279 115 N C 0.268 175.733 175.510 -0.074 0.000 1.182 115 N CA -0.318 52.656 53.050 -0.126 0.000 0.969 115 N CB 1.294 39.692 38.487 -0.148 0.000 1.201 115 N HN 0.815 nan 8.380 nan 0.000 0.523 116 D N -0.199 120.201 120.400 -0.000 0.000 2.218 116 D HA -0.158 4.491 4.640 0.014 0.000 0.204 116 D C 0.361 176.680 176.300 0.030 0.000 0.976 116 D CA 1.097 55.124 54.000 0.045 0.000 0.853 116 D CB 0.114 40.931 40.800 0.028 0.000 0.939 116 D HN 0.567 nan 8.370 nan 0.000 0.481 117 D N -1.245 119.140 120.400 -0.024 0.000 2.325 117 D HA -0.011 4.637 4.640 0.014 0.000 0.225 117 D C -0.012 176.294 176.300 0.009 0.000 1.096 117 D CA 0.055 54.055 54.000 0.000 0.000 0.844 117 D CB -0.147 40.636 40.800 -0.028 0.000 0.925 117 D HN 0.102 nan 8.370 nan 0.000 0.513 118 D N -0.359 119.982 120.400 -0.099 0.000 3.077 118 D HA -0.152 4.497 4.640 0.014 0.000 0.212 118 D C 0.059 176.173 176.300 -0.309 0.000 1.125 118 D CA 1.399 55.245 54.000 -0.257 0.000 0.970 118 D CB -1.954 38.911 40.800 0.108 0.000 1.110 118 D HN 0.569 nan 8.370 nan 0.000 0.419 119 T N -2.342 112.088 114.554 -0.207 0.000 2.862 119 T HA 0.613 4.971 4.350 0.014 0.000 0.276 119 T C -0.148 174.511 174.700 -0.069 0.000 0.974 119 T CA -0.735 61.345 62.100 -0.034 0.000 0.966 119 T CB 1.950 70.862 68.868 0.073 0.000 1.072 119 T HN 0.038 nan 8.240 nan 0.000 0.538 120 F N 0.181 120.077 119.950 -0.089 0.000 2.529 120 F HA 0.550 5.090 4.527 0.023 0.000 0.320 120 F C -0.281 175.585 175.800 0.110 0.000 1.118 120 F CA -0.525 57.446 58.000 -0.048 0.000 0.915 120 F CB 2.212 41.200 39.000 -0.020 0.000 1.161 120 F HN 0.727 nan 8.300 nan 0.000 0.445 121 T N 5.032 119.485 114.554 -0.168 0.000 2.859 121 T HA 0.642 5.001 4.350 0.014 0.000 0.281 121 T C -1.344 173.271 174.700 -0.141 0.000 1.005 121 T CA -0.541 61.551 62.100 -0.014 0.000 1.025 121 T CB 1.712 70.594 68.868 0.024 0.000 0.977 121 T HN 0.465 nan 8.240 nan 0.000 0.458 122 V N 2.834 122.746 119.914 -0.004 0.000 2.789 122 V HA 0.765 4.893 4.120 0.014 0.000 0.311 122 V C -1.338 174.604 176.094 -0.253 0.000 1.073 122 V CA -0.952 61.278 62.300 -0.116 0.000 0.921 122 V CB 2.163 34.001 31.823 0.026 0.000 1.009 122 V HN 0.770 nan 8.190 nan 0.000 0.426 123 K N 4.845 124.945 120.400 -0.501 0.000 2.367 123 K HA 0.739 5.068 4.320 0.014 0.000 0.263 123 K C -1.793 174.591 176.600 -0.360 0.000 1.000 123 K CA -0.295 55.653 56.287 -0.565 0.000 0.891 123 K CB 1.541 33.307 32.500 -1.224 0.000 1.117 123 K HN 0.482 nan 8.250 nan 0.000 0.443 124 V N 4.563 124.328 119.914 -0.249 0.000 2.577 124 V HA 0.688 4.817 4.120 0.014 0.000 0.303 124 V C 0.797 176.804 176.094 -0.146 0.000 1.042 124 V CA 0.071 62.259 62.300 -0.187 0.000 0.872 124 V CB 0.905 32.606 31.823 -0.203 0.000 0.998 124 V HN 1.047 nan 8.190 nan 0.000 0.423 125 G N 4.772 113.508 108.800 -0.107 0.000 2.591 125 G HA2 -0.284 3.685 3.960 0.014 0.000 0.298 125 G HA3 -0.284 3.685 3.960 0.014 0.000 0.298 125 G C 0.366 175.226 174.900 -0.067 0.000 1.195 125 G CA 0.662 45.716 45.100 -0.078 0.000 0.989 125 G HN 1.058 nan 8.290 nan 0.000 0.551 126 D N 0.779 121.146 120.400 -0.055 0.000 2.424 126 D HA 0.263 4.912 4.640 0.014 0.000 0.220 126 D C 0.353 176.632 176.300 -0.035 0.000 1.150 126 D CA 0.249 54.228 54.000 -0.034 0.000 0.831 126 D CB 0.286 41.075 40.800 -0.018 0.000 0.981 126 D HN 0.368 nan 8.370 nan 0.000 0.500 127 K N 0.709 121.069 120.400 -0.067 0.000 2.324 127 K HA 0.368 4.697 4.320 0.014 0.000 0.253 127 K C -0.722 175.824 176.600 -0.090 0.000 0.932 127 K CA -0.504 55.745 56.287 -0.064 0.000 0.799 127 K CB 2.716 35.165 32.500 -0.085 0.000 1.154 127 K HN 0.080 nan 8.250 nan 0.000 0.425 128 E N 3.793 123.969 120.200 -0.039 0.000 2.113 128 E HA 0.373 4.732 4.350 0.014 0.000 0.273 128 E C -1.024 175.595 176.600 0.032 0.000 0.924 128 E CA -0.405 55.979 56.400 -0.027 0.000 0.764 128 E CB 0.707 30.434 29.700 0.045 0.000 1.104 128 E HN 0.375 nan 8.360 nan 0.000 0.406 129 L N 4.274 125.523 121.223 0.044 0.000 2.333 129 L HA 0.634 4.983 4.340 0.014 0.000 0.263 129 L C -0.552 176.535 176.870 0.362 0.000 1.014 129 L CA -1.244 53.690 54.840 0.156 0.000 0.820 129 L CB 1.281 43.358 42.059 0.031 0.000 1.352 129 L HN 0.498 nan 8.230 nan 0.000 0.421 130 F N -1.136 118.961 119.950 0.245 0.000 2.593 130 F HA 0.873 5.406 4.527 0.011 0.000 0.320 130 F C -0.490 175.226 175.800 -0.141 0.000 1.060 130 F CA -0.675 57.401 58.000 0.127 0.000 0.940 130 F CB 2.055 41.074 39.000 0.032 0.000 1.268 130 F HN 0.344 nan 8.300 nan 0.000 0.475 131 T N 1.063 115.459 114.554 -0.263 0.000 2.912 131 T HA 0.317 4.675 4.350 0.014 0.000 0.299 131 T C -0.307 174.370 174.700 -0.037 0.000 1.052 131 T CA -0.604 61.134 62.100 -0.604 0.000 0.996 131 T CB 1.017 69.242 68.868 -1.071 0.000 1.070 131 T HN 0.889 nan 8.240 nan 0.000 0.465 132 N N 2.489 121.178 118.700 -0.019 0.000 2.230 132 N HA 0.090 4.839 4.740 0.014 0.000 0.202 132 N C -0.137 175.470 175.510 0.161 0.000 1.119 132 N CA -0.376 52.764 53.050 0.151 0.000 0.851 132 N CB 0.197 38.786 38.487 0.171 0.000 0.990 132 N HN 0.256 nan 8.380 nan 0.000 0.497 133 R N 0.602 121.137 120.500 0.058 0.000 2.210 133 R HA 0.095 4.444 4.340 0.014 0.000 0.338 133 R C 0.166 176.593 176.300 0.212 0.000 1.062 133 R CA -0.533 55.626 56.100 0.099 0.000 0.902 133 R CB -0.106 30.198 30.300 0.006 0.000 1.050 133 R HN 0.221 nan 8.270 nan 0.000 0.461 134 W N 2.133 123.409 121.300 -0.041 0.000 2.338 134 W HA -0.134 4.526 4.660 -0.000 0.000 0.304 134 W C 1.475 177.958 176.519 -0.061 0.000 1.212 134 W CA 0.753 58.074 57.345 -0.041 0.000 1.264 134 W CB -0.442 29.011 29.460 -0.012 0.000 1.142 134 W HN 0.531 nan 8.180 nan 0.000 0.512 135 N N 0.095 118.903 118.700 0.181 0.000 2.149 135 N HA -0.148 4.601 4.740 0.014 0.000 0.188 135 N C 1.777 177.305 175.510 0.029 0.000 1.019 135 N CA 1.360 54.460 53.050 0.083 0.000 0.857 135 N CB -0.987 37.544 38.487 0.072 0.000 0.997 135 N HN 0.216 nan 8.380 nan 0.000 0.426 136 L N 1.205 122.452 121.223 0.041 0.000 2.362 136 L HA -0.123 4.226 4.340 0.014 0.000 0.219 136 L C 2.294 179.116 176.870 -0.080 0.000 1.134 136 L CA 0.639 55.516 54.840 0.062 0.000 0.807 136 L CB -0.254 41.878 42.059 0.121 0.000 0.927 136 L HN 0.199 nan 8.230 nan 0.000 0.447 137 Q N -0.343 119.275 119.800 -0.305 0.000 2.050 137 Q HA -0.206 4.143 4.340 0.014 0.000 0.202 137 Q C 2.442 178.140 176.000 -0.503 0.000 0.980 137 Q CA 2.111 57.415 55.803 -0.832 0.000 0.840 137 Q CB -0.165 28.082 28.738 -0.819 0.000 0.898 137 Q HN 0.611 nan 8.270 nan 0.000 0.424 138 S N 0.309 115.865 115.700 -0.239 0.000 2.436 138 S HA -0.010 4.469 4.470 0.014 0.000 0.228 138 S C 1.981 176.537 174.600 -0.074 0.000 1.014 138 S CA 0.387 58.512 58.200 -0.126 0.000 0.950 138 S CB -0.343 62.804 63.200 -0.089 0.000 0.784 138 S HN 0.231 nan 8.310 nan 0.000 0.504 139 L N 0.682 121.863 121.223 -0.070 0.000 2.027 139 L HA 0.003 4.351 4.340 0.014 0.000 0.206 139 L C 2.598 179.489 176.870 0.035 0.000 1.074 139 L CA 1.182 55.955 54.840 -0.111 0.000 0.745 139 L CB -0.691 41.282 42.059 -0.143 0.000 0.898 139 L HN 0.297 nan 8.230 nan 0.000 0.433 140 L N -0.693 120.657 121.223 0.211 0.000 2.093 140 L HA -0.208 4.140 4.340 0.014 0.000 0.208 140 L C 2.523 179.561 176.870 0.280 0.000 1.085 140 L CA 0.665 55.721 54.840 0.359 0.000 0.755 140 L CB -0.341 41.998 42.059 0.467 0.000 0.904 140 L HN 0.226 nan 8.230 nan 0.000 0.435 141 L N -0.860 120.496 121.223 0.221 0.000 2.093 141 L HA -0.150 4.199 4.340 0.014 0.000 0.208 141 L C 2.566 179.506 176.870 0.117 0.000 1.085 141 L CA 1.582 56.545 54.840 0.204 0.000 0.755 141 L CB -0.311 41.855 42.059 0.178 0.000 0.904 141 L HN 0.079 nan 8.230 nan 0.000 0.435 142 S N -0.307 115.430 115.700 0.062 0.000 2.382 142 S HA -0.126 4.353 4.470 0.014 0.000 0.228 142 S C 2.070 176.697 174.600 0.045 0.000 1.027 142 S CA 1.043 59.255 58.200 0.021 0.000 0.991 142 S CB -0.507 62.667 63.200 -0.044 0.000 0.823 142 S HN 0.647 nan 8.310 nan 0.000 0.469 143 A N 1.155 124.031 122.820 0.093 0.000 1.969 143 A HA -0.135 4.193 4.320 0.014 0.000 0.218 143 A C 2.089 179.745 177.584 0.120 0.000 1.169 143 A CA 1.494 53.618 52.037 0.145 0.000 0.635 143 A CB -0.591 18.602 19.000 0.321 0.000 0.810 143 A HN 0.559 nan 8.150 nan 0.000 0.445 144 Q N -0.259 119.616 119.800 0.125 0.000 2.050 144 Q HA -0.123 4.226 4.340 0.014 0.000 0.202 144 Q C 1.889 177.934 176.000 0.076 0.000 0.980 144 Q CA 1.734 57.597 55.803 0.100 0.000 0.840 144 Q CB -0.243 28.568 28.738 0.121 0.000 0.898 144 Q HN 0.671 nan 8.270 nan 0.000 0.424 145 I N 0.700 121.313 120.570 0.072 0.000 2.361 145 I HA -0.192 3.986 4.170 0.014 0.000 0.251 145 I C 1.766 177.907 176.117 0.040 0.000 1.133 145 I CA 1.560 62.891 61.300 0.052 0.000 1.413 145 I CB -0.089 37.937 38.000 0.044 0.000 1.073 145 I HN 0.382 nan 8.210 nan 0.000 0.424 146 T N -2.484 112.095 114.554 0.041 0.000 3.134 146 T HA 0.338 4.696 4.350 0.014 0.000 0.260 146 T C 1.307 176.030 174.700 0.037 0.000 1.027 146 T CA 0.181 62.300 62.100 0.032 0.000 0.913 146 T CB 0.334 69.216 68.868 0.024 0.000 1.046 146 T HN 0.451 nan 8.240 nan 0.000 0.553 147 G N 2.211 111.037 108.800 0.043 0.000 2.283 147 G HA2 -0.284 3.685 3.960 0.014 0.000 0.280 147 G HA3 -0.284 3.685 3.960 0.014 0.000 0.280 147 G C 0.056 174.981 174.900 0.043 0.000 1.029 147 G CA 0.398 45.522 45.100 0.039 0.000 0.840 147 G HN 0.613 nan 8.290 nan 0.000 0.505 148 M N 0.031 119.668 119.600 0.063 0.000 2.226 148 M HA 0.286 4.774 4.480 0.014 0.000 0.324 148 M C 0.780 177.116 176.300 0.060 0.000 1.112 148 M CA 0.505 55.852 55.300 0.077 0.000 1.176 148 M CB 0.582 33.265 32.600 0.137 0.000 1.430 148 M HN 0.098 nan 8.290 nan 0.000 0.462 149 T N 2.388 116.969 114.554 0.046 0.000 2.767 149 T HA 0.504 4.862 4.350 0.014 0.000 0.288 149 T C -0.505 174.189 174.700 -0.011 0.000 0.963 149 T CA -0.730 61.375 62.100 0.009 0.000 1.019 149 T CB 0.568 69.435 68.868 -0.002 0.000 0.923 149 T HN 0.530 nan 8.240 nan 0.000 0.468 150 V N 1.525 121.401 119.914 -0.063 0.000 2.864 150 V HA 0.865 4.994 4.120 0.014 0.000 0.314 150 V C -0.298 175.684 176.094 -0.186 0.000 1.073 150 V CA -0.680 61.525 62.300 -0.159 0.000 0.956 150 V CB 2.156 33.840 31.823 -0.232 0.000 1.023 150 V HN 0.735 nan 8.190 nan 0.000 0.435 151 T N 5.251 119.667 114.554 -0.229 0.000 2.809 151 T HA 0.650 5.009 4.350 0.014 0.000 0.284 151 T C -0.343 174.197 174.700 -0.267 0.000 0.992 151 T CA -0.051 61.927 62.100 -0.203 0.000 0.957 151 T CB 0.871 69.653 68.868 -0.143 0.000 0.942 151 T HN 0.653 nan 8.240 nan 0.000 0.439 152 I N 3.530 123.923 120.570 -0.295 0.000 2.336 152 I HA 0.378 4.556 4.170 0.014 0.000 0.292 152 I C 0.183 176.160 176.117 -0.233 0.000 0.991 152 I CA -0.746 60.333 61.300 -0.369 0.000 1.227 152 I CB 1.297 38.919 38.000 -0.632 0.000 1.366 152 I HN 0.310 nan 8.210 nan 0.000 0.466 153 K N 4.360 124.669 120.400 -0.151 0.000 2.265 153 K HA 0.636 4.965 4.320 0.014 0.000 0.267 153 K C -0.536 176.039 176.600 -0.041 0.000 0.994 153 K CA -0.476 55.761 56.287 -0.084 0.000 0.860 153 K CB 1.994 34.462 32.500 -0.054 0.000 1.099 153 K HN 0.547 nan 8.250 nan 0.000 0.448 154 T N 0.864 115.390 114.554 -0.047 0.000 2.957 154 T HA 0.175 4.534 4.350 0.014 0.000 0.336 154 T C -0.328 174.354 174.700 -0.030 0.000 1.462 154 T CA -0.692 61.394 62.100 -0.025 0.000 1.073 154 T CB 1.109 69.968 68.868 -0.016 0.000 1.319 154 T HN 0.654 nan 8.240 nan 0.000 0.485 155 N N 1.298 119.990 118.700 -0.014 0.000 2.446 155 N HA 0.220 4.969 4.740 0.014 0.000 0.179 155 N C 0.869 176.390 175.510 0.018 0.000 1.054 155 N CA 0.392 53.444 53.050 0.003 0.000 0.905 155 N CB 0.228 38.723 38.487 0.013 0.000 0.973 155 N HN 0.603 nan 8.380 nan 0.000 0.448 156 A N 0.528 123.335 122.820 -0.021 0.000 3.260 156 A HA 0.187 4.515 4.320 0.014 0.000 0.268 156 A C -0.050 177.376 177.584 -0.263 0.000 1.491 156 A CA -0.378 51.620 52.037 -0.066 0.000 1.181 156 A CB -0.543 18.398 19.000 -0.098 0.000 1.137 156 A HN 0.377 nan 8.150 nan 0.000 0.642 157 c N 2.911 121.461 118.600 -0.082 0.000 2.756 157 c HA 0.545 5.124 4.570 0.014 0.000 0.504 157 c C 0.156 174.238 174.090 -0.015 0.000 1.028 157 c CA -0.170 56.105 56.329 -0.089 0.000 1.167 157 c CB -2.614 39.876 42.510 -0.034 0.000 1.444 157 c HN 0.834 nan 8.230 nan 0.000 0.577 158 H N 0.404 119.481 119.070 0.012 0.000 3.042 158 H HA 0.441 5.006 4.556 0.015 0.000 0.346 158 H C -0.700 174.651 175.328 0.038 0.000 1.294 158 H CA -0.958 55.102 56.048 0.020 0.000 1.141 158 H CB -0.135 29.643 29.762 0.026 0.000 1.872 158 H HN 0.113 nan 8.280 nan 0.000 0.541 159 N N 0.540 119.348 118.700 0.179 0.000 2.357 159 N HA 0.220 4.969 4.740 0.014 0.000 0.257 159 N C 1.332 176.978 175.510 0.226 0.000 1.250 159 N CA 2.189 55.325 53.050 0.143 0.000 0.862 159 N CB 0.773 39.332 38.487 0.120 0.000 1.066 159 N HN 1.109 nan 8.380 nan 0.000 0.468 160 G N 0.816 109.721 108.800 0.175 0.000 2.199 160 G HA2 -0.226 3.742 3.960 0.014 0.000 0.254 160 G HA3 -0.226 3.742 3.960 0.014 0.000 0.254 160 G C 0.564 175.652 174.900 0.313 0.000 0.982 160 G CA 0.190 45.440 45.100 0.250 0.000 0.632 160 G HN 0.874 nan 8.290 nan 0.000 0.529 161 G N 0.320 109.111 108.800 -0.014 0.000 2.544 161 G HA2 0.632 4.600 3.960 0.014 0.000 0.242 161 G HA3 0.632 4.600 3.960 0.014 0.000 0.242 161 G C 0.649 175.456 174.900 -0.155 0.000 1.247 161 G CA 0.599 45.565 45.100 -0.223 0.000 0.840 161 G HN 1.225 nan 8.290 nan 0.000 0.578 162 G N -0.878 107.704 108.800 -0.365 0.000 2.462 162 G HA2 0.768 4.737 3.960 0.014 0.000 0.319 162 G HA3 0.768 4.737 3.960 0.014 0.000 0.319 162 G C -0.903 173.794 174.900 -0.337 0.000 1.171 162 G CA -0.627 43.923 45.100 -0.917 0.000 0.920 162 G HN 1.063 nan 8.290 nan 0.000 0.499 163 F N -1.765 117.900 119.950 -0.474 0.000 2.686 163 F HA 0.679 5.217 4.527 0.018 0.000 0.311 163 F C 0.397 176.087 175.800 -0.184 0.000 1.128 163 F CA -0.545 57.301 58.000 -0.257 0.000 0.946 163 F CB 1.705 40.583 39.000 -0.203 0.000 1.336 163 F HN 0.540 nan 8.300 nan 0.000 0.457 164 S N -1.918 113.753 115.700 -0.047 0.000 2.648 164 S HA 0.326 4.805 4.470 0.014 0.000 0.270 164 S C -0.501 174.164 174.600 0.110 0.000 1.080 164 S CA -0.268 57.880 58.200 -0.088 0.000 1.159 164 S CB -0.227 62.926 63.200 -0.080 0.000 1.091 164 S HN 0.668 nan 8.310 nan 0.000 0.605 165 E N 1.707 122.016 120.200 0.181 0.000 2.134 165 E HA 0.630 4.989 4.350 0.014 0.000 0.278 165 E C -1.404 175.231 176.600 0.060 0.000 0.959 165 E CA -0.657 55.804 56.400 0.101 0.000 0.783 165 E CB 2.119 31.842 29.700 0.037 0.000 1.095 165 E HN 0.195 nan 8.360 nan 0.000 0.399 166 V N 4.223 124.119 119.914 -0.030 0.000 2.760 166 V HA 0.435 4.563 4.120 0.014 0.000 0.309 166 V C -0.352 175.517 176.094 -0.375 0.000 1.077 166 V CA -0.801 61.336 62.300 -0.272 0.000 0.910 166 V CB 1.871 33.435 31.823 -0.432 0.000 1.008 166 V HN 0.599 nan 8.190 nan 0.000 0.424 167 I N 3.702 124.033 120.570 -0.397 0.000 2.377 167 I HA 0.500 4.678 4.170 0.014 0.000 0.293 167 I C -1.173 174.724 176.117 -0.366 0.000 0.987 167 I CA -0.241 60.907 61.300 -0.254 0.000 1.185 167 I CB 1.517 39.446 38.000 -0.118 0.000 1.341 167 I HN 0.446 nan 8.210 nan 0.000 0.455 168 F N 5.645 125.597 119.950 0.003 0.000 2.388 168 F HA 0.557 5.092 4.527 0.014 0.000 0.358 168 F C 0.538 176.338 175.800 0.000 0.000 1.122 168 F CA -0.504 57.498 58.000 0.004 0.000 1.056 168 F CB 1.002 40.010 39.000 0.013 0.000 1.155 168 F HN 0.337 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 4.349 4.340 0.014 0.000 0.208 169 R CA 0.000 56.151 56.100 0.085 0.000 0.921 169 R CB 0.000 30.322 30.300 0.037 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535