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 1c48_1_A DATA FIRST_RESID 101 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GTFSEVIFR 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 0.000 174.690 174.700 -0.016 0.000 0.000 101 T CA 0.000 62.094 62.100 -0.009 0.000 0.000 101 T CB 0.000 68.864 68.868 -0.007 0.000 0.000 102 P HA 0.362 nan 4.420 nan 0.000 0.275 102 P C -0.801 176.476 177.300 -0.038 0.000 1.227 102 P CA -0.267 62.819 63.100 -0.024 0.000 0.781 102 P CB 0.479 32.168 31.700 -0.019 0.000 0.906 103 D N 1.010 121.384 120.400 -0.044 0.000 2.472 103 D HA -0.029 4.612 4.640 0.000 0.000 0.237 103 D C 1.035 177.295 176.300 -0.067 0.000 1.141 103 D CA 0.001 53.963 54.000 -0.062 0.000 0.875 103 D CB 0.429 41.193 40.800 -0.059 0.000 1.192 103 D HN 0.383 nan 8.370 nan 0.000 0.450 104 c N 2.294 120.838 118.600 -0.094 0.000 2.370 104 c HA 0.372 4.942 4.570 0.000 0.000 0.348 104 c C 0.026 174.052 174.090 -0.106 0.000 1.477 104 c CA 0.419 56.689 56.329 -0.097 0.000 2.302 104 c CB -0.034 42.402 42.510 -0.123 0.000 2.220 104 c HN 0.512 nan 8.230 nan 0.000 0.625 105 V N -0.271 119.558 119.914 -0.142 0.000 3.049 105 V HA 0.721 4.841 4.120 0.000 0.000 0.309 105 V C -0.882 175.125 176.094 -0.145 0.000 1.148 105 V CA -0.121 62.099 62.300 -0.134 0.000 0.990 105 V CB 1.187 32.919 31.823 -0.151 0.000 1.039 105 V HN 0.316 nan 8.190 nan 0.000 0.430 106 T N 1.771 116.256 114.554 -0.115 0.000 2.881 106 T HA 0.951 5.301 4.350 0.000 0.000 0.290 106 T C 0.082 174.727 174.700 -0.092 0.000 1.000 106 T CA 0.136 62.171 62.100 -0.109 0.000 0.978 106 T CB 1.399 70.217 68.868 -0.084 0.000 0.997 106 T HN 1.797 nan 8.240 nan 0.000 0.443 107 G N 1.904 110.648 108.800 -0.093 0.000 2.327 107 G HA2 0.366 4.326 3.960 0.000 0.000 0.291 107 G HA3 0.366 4.326 3.960 0.000 0.000 0.291 107 G C -1.760 173.100 174.900 -0.068 0.000 1.290 107 G CA -0.995 44.062 45.100 -0.071 0.000 0.857 107 G HN 0.635 nan 8.290 nan 0.000 0.520 108 K N -0.557 119.815 120.400 -0.048 0.000 2.168 108 K HA 0.502 4.823 4.320 0.000 0.000 0.258 108 K C 0.102 176.669 176.600 -0.054 0.000 1.010 108 K CA -0.487 55.780 56.287 -0.033 0.000 0.929 108 K CB 1.642 34.135 32.500 -0.012 0.000 0.998 108 K HN 0.230 nan 8.250 nan 0.000 0.479 109 V N 2.963 122.855 119.914 -0.037 0.000 2.439 109 V HA -0.044 4.076 4.120 0.000 0.000 0.271 109 V C 1.557 177.620 176.094 -0.053 0.000 1.040 109 V CA 0.367 62.631 62.300 -0.060 0.000 1.002 109 V CB 0.657 32.478 31.823 -0.003 0.000 1.000 109 V HN 0.875 nan 8.190 nan 0.000 0.477 110 E N 4.946 125.076 120.200 -0.117 0.000 2.046 110 E HA -0.071 4.279 4.350 0.000 0.000 0.190 110 E C 0.087 176.720 176.600 0.056 0.000 0.982 110 E CA 1.192 57.563 56.400 -0.049 0.000 0.800 110 E CB 0.288 29.937 29.700 -0.085 0.000 0.756 110 E HN 0.816 nan 8.360 nan 0.000 0.449 111 Y N -2.148 118.145 120.300 -0.012 0.000 2.713 111 Y HA 0.497 5.047 4.550 0.001 0.000 0.335 111 Y C -0.978 174.897 175.900 -0.042 0.000 1.222 111 Y CA -0.856 57.235 58.100 -0.016 0.000 1.061 111 Y CB 0.874 39.320 38.460 -0.024 0.000 1.314 111 Y HN -0.102 nan 8.280 nan 0.000 0.453 112 T N -0.610 114.041 114.554 0.162 0.000 2.906 112 T HA 0.712 5.062 4.350 0.000 0.000 0.295 112 T C -1.462 173.179 174.700 -0.099 0.000 1.075 112 T CA -0.971 61.069 62.100 -0.099 0.000 1.005 112 T CB 2.470 71.251 68.868 -0.144 0.000 1.136 112 T HN 0.949 nan 8.240 nan 0.000 0.498 113 K N 0.994 121.155 120.400 -0.397 0.000 2.513 113 K HA 0.435 4.755 4.320 0.000 0.000 0.251 113 K C -2.043 174.356 176.600 -0.336 0.000 0.939 113 K CA -0.919 55.239 56.287 -0.216 0.000 0.793 113 K CB 2.164 34.636 32.500 -0.046 0.000 1.241 113 K HN 0.758 nan 8.250 nan 0.000 0.431 114 Y N 4.261 124.483 120.300 -0.130 0.000 2.341 114 Y HA 0.332 4.883 4.550 0.000 0.000 0.340 114 Y C -0.571 175.346 175.900 0.028 0.000 0.997 114 Y CA -0.361 57.781 58.100 0.069 0.000 1.149 114 Y CB 0.732 39.300 38.460 0.180 0.000 1.171 114 Y HN 0.565 nan 8.280 nan 0.000 0.494 115 N N 4.165 122.705 118.700 -0.266 0.000 2.495 115 N HA 0.025 4.765 4.740 0.000 0.000 0.280 115 N C 0.398 175.849 175.510 -0.099 0.000 1.168 115 N CA -0.201 52.759 53.050 -0.149 0.000 0.978 115 N CB 1.302 39.667 38.487 -0.203 0.000 1.191 115 N HN 0.845 nan 8.380 nan 0.000 0.497 116 D N 0.065 120.461 120.400 -0.007 0.000 2.221 116 D HA -0.176 4.465 4.640 0.000 0.000 0.204 116 D C 0.538 176.847 176.300 0.015 0.000 0.982 116 D CA 1.143 55.172 54.000 0.048 0.000 0.857 116 D CB 0.095 40.911 40.800 0.027 0.000 0.934 116 D HN 0.585 nan 8.370 nan 0.000 0.475 117 D N -1.060 119.304 120.400 -0.060 0.000 2.328 117 D HA -0.046 4.594 4.640 0.000 0.000 0.226 117 D C 0.054 176.316 176.300 -0.063 0.000 1.066 117 D CA 0.202 54.171 54.000 -0.053 0.000 0.861 117 D CB -0.258 40.493 40.800 -0.082 0.000 0.912 117 D HN 0.213 nan 8.370 nan 0.000 0.521 118 D N -0.505 119.804 120.400 -0.151 0.000 3.077 118 D HA -0.170 4.470 4.640 0.000 0.000 0.212 118 D C 0.212 176.365 176.300 -0.245 0.000 1.125 118 D CA 1.399 55.251 54.000 -0.247 0.000 0.970 118 D CB -2.058 38.778 40.800 0.060 0.000 1.110 118 D HN 0.571 nan 8.370 nan 0.000 0.419 119 T N -2.084 112.358 114.554 -0.186 0.000 2.770 119 T HA 0.560 4.911 4.350 0.000 0.000 0.281 119 T C -0.162 174.520 174.700 -0.030 0.000 0.981 119 T CA -0.649 61.434 62.100 -0.029 0.000 0.955 119 T CB 1.855 70.757 68.868 0.057 0.000 1.060 119 T HN 0.085 nan 8.240 nan 0.000 0.531 120 F N -0.007 119.915 119.950 -0.048 0.000 2.561 120 F HA 0.528 5.056 4.527 0.001 0.000 0.313 120 F C -0.526 175.359 175.800 0.141 0.000 1.126 120 F CA -0.466 57.525 58.000 -0.015 0.000 0.918 120 F CB 2.213 41.207 39.000 -0.011 0.000 1.199 120 F HN 0.756 nan 8.300 nan 0.000 0.444 121 T N 5.505 119.953 114.554 -0.178 0.000 2.859 121 T HA 0.669 5.019 4.350 0.000 0.000 0.281 121 T C -0.807 173.820 174.700 -0.122 0.000 1.005 121 T CA -0.542 61.568 62.100 0.018 0.000 1.025 121 T CB 1.493 70.371 68.868 0.017 0.000 0.977 121 T HN 0.567 nan 8.240 nan 0.000 0.458 122 V N 0.393 120.318 119.914 0.018 0.000 3.001 122 V HA 0.944 5.064 4.120 0.000 0.000 0.314 122 V C -1.006 174.910 176.094 -0.297 0.000 1.099 122 V CA -1.253 60.964 62.300 -0.138 0.000 0.989 122 V CB 2.080 33.876 31.823 -0.045 0.000 1.040 122 V HN 0.634 nan 8.190 nan 0.000 0.434 123 K N 2.089 122.176 120.400 -0.521 0.000 2.413 123 K HA 0.793 5.113 4.320 0.000 0.000 0.257 123 K C -1.668 174.717 176.600 -0.357 0.000 0.946 123 K CA -0.519 55.438 56.287 -0.549 0.000 0.823 123 K CB 1.562 33.391 32.500 -1.117 0.000 1.109 123 K HN 0.812 nan 8.250 nan 0.000 0.427 124 V N 4.230 123.989 119.914 -0.258 0.000 2.623 124 V HA 0.713 4.833 4.120 0.000 0.000 0.304 124 V C 0.650 176.652 176.094 -0.154 0.000 1.054 124 V CA -0.042 62.137 62.300 -0.201 0.000 0.882 124 V CB 0.975 32.659 31.823 -0.232 0.000 1.002 124 V HN 1.037 nan 8.190 nan 0.000 0.424 125 G N 4.945 113.677 108.800 -0.112 0.000 2.566 125 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 125 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 125 G C 0.304 175.163 174.900 -0.070 0.000 1.225 125 G CA 0.675 45.726 45.100 -0.081 0.000 0.966 125 G HN 1.125 nan 8.290 nan 0.000 0.560 126 D N 0.716 121.084 120.400 -0.054 0.000 2.336 126 D HA 0.241 4.881 4.640 0.000 0.000 0.228 126 D C 0.495 176.774 176.300 -0.036 0.000 1.120 126 D CA 0.423 54.403 54.000 -0.034 0.000 0.839 126 D CB 0.237 41.027 40.800 -0.017 0.000 0.932 126 D HN 0.373 nan 8.370 nan 0.000 0.509 127 K N 0.707 121.065 120.400 -0.070 0.000 2.270 127 K HA 0.343 4.663 4.320 0.000 0.000 0.255 127 K C -0.633 175.910 176.600 -0.095 0.000 0.936 127 K CA -0.546 55.700 56.287 -0.068 0.000 0.809 127 K CB 2.571 35.017 32.500 -0.091 0.000 1.131 127 K HN 0.153 nan 8.250 nan 0.000 0.427 128 E N 4.121 124.296 120.200 -0.041 0.000 2.134 128 E HA 0.401 4.751 4.350 0.000 0.000 0.278 128 E C -1.055 175.556 176.600 0.019 0.000 0.959 128 E CA -0.447 55.933 56.400 -0.033 0.000 0.783 128 E CB 0.679 30.405 29.700 0.043 0.000 1.095 128 E HN 0.390 nan 8.360 nan 0.000 0.399 129 L N 4.393 125.630 121.223 0.022 0.000 2.350 129 L HA 0.652 4.992 4.340 0.000 0.000 0.260 129 L C -0.714 176.398 176.870 0.404 0.000 1.015 129 L CA -1.214 53.703 54.840 0.128 0.000 0.821 129 L CB 1.412 43.441 42.059 -0.051 0.000 1.370 129 L HN 0.571 nan 8.230 nan 0.000 0.416 130 F N -1.367 118.780 119.950 0.329 0.000 2.613 130 F HA 0.856 5.384 4.527 0.001 0.000 0.314 130 F C -0.622 175.093 175.800 -0.142 0.000 1.075 130 F CA -0.691 57.434 58.000 0.209 0.000 0.945 130 F CB 2.055 41.089 39.000 0.057 0.000 1.310 130 F HN 0.335 nan 8.300 nan 0.000 0.467 131 T N 0.810 115.218 114.554 -0.243 0.000 2.900 131 T HA 0.339 4.689 4.350 0.000 0.000 0.295 131 T C -0.169 174.476 174.700 -0.091 0.000 1.044 131 T CA -0.476 61.258 62.100 -0.611 0.000 0.995 131 T CB 1.099 69.318 68.868 -1.082 0.000 1.072 131 T HN 0.889 nan 8.240 nan 0.000 0.473 132 N N 2.231 120.867 118.700 -0.105 0.000 2.280 132 N HA 0.095 4.835 4.740 0.000 0.000 0.192 132 N C 0.003 175.521 175.510 0.013 0.000 1.109 132 N CA -0.294 52.777 53.050 0.034 0.000 0.855 132 N CB 0.209 38.740 38.487 0.073 0.000 0.974 132 N HN 0.213 nan 8.380 nan 0.000 0.482 133 R N 0.728 121.194 120.500 -0.058 0.000 2.242 133 R HA 0.032 4.372 4.340 0.000 0.000 0.334 133 R C 0.340 176.673 176.300 0.056 0.000 1.071 133 R CA -0.510 55.598 56.100 0.013 0.000 0.922 133 R CB -0.330 29.954 30.300 -0.027 0.000 1.023 133 R HN 0.384 nan 8.270 nan 0.000 0.458 134 W N 5.520 126.794 121.300 -0.044 0.000 2.304 134 W HA -0.288 4.372 4.660 -0.000 0.000 0.315 134 W C 1.084 177.566 176.519 -0.062 0.000 1.233 134 W CA 1.704 59.025 57.345 -0.039 0.000 1.261 134 W CB -0.019 29.432 29.460 -0.015 0.000 1.150 134 W HN 0.512 nan 8.180 nan 0.000 0.494 135 N N 0.480 119.330 118.700 0.249 0.000 2.192 135 N HA -0.214 4.526 4.740 0.000 0.000 0.188 135 N C 1.722 177.106 175.510 -0.209 0.000 1.013 135 N CA 1.984 55.067 53.050 0.055 0.000 0.863 135 N CB -0.906 37.702 38.487 0.203 0.000 0.990 135 N HN 0.332 nan 8.380 nan 0.000 0.430 136 L N 0.925 122.052 121.223 -0.159 0.000 2.395 136 L HA -0.062 4.278 4.340 0.000 0.000 0.218 136 L C 2.234 178.913 176.870 -0.319 0.000 1.130 136 L CA 0.411 55.184 54.840 -0.112 0.000 0.826 136 L CB -0.170 41.891 42.059 0.004 0.000 0.941 136 L HN 0.190 nan 8.230 nan 0.000 0.451 137 Q N -0.116 119.310 119.800 -0.624 0.000 1.975 137 Q HA -0.237 4.103 4.340 0.000 0.000 0.205 137 Q C 2.429 177.978 176.000 -0.752 0.000 0.990 137 Q CA 2.253 57.391 55.803 -1.108 0.000 0.845 137 Q CB -0.347 27.786 28.738 -1.008 0.000 0.913 137 Q HN 0.593 nan 8.270 nan 0.000 0.420 138 S N 0.819 116.182 115.700 -0.560 0.000 2.383 138 S HA -0.103 4.367 4.470 0.000 0.000 0.227 138 S C 2.057 176.522 174.600 -0.225 0.000 1.026 138 S CA 0.827 58.824 58.200 -0.338 0.000 0.981 138 S CB -0.578 62.435 63.200 -0.312 0.000 0.818 138 S HN 0.255 nan 8.310 nan 0.000 0.472 139 L N 0.688 121.776 121.223 -0.224 0.000 2.017 139 L HA -0.040 4.300 4.340 0.000 0.000 0.208 139 L C 2.716 179.594 176.870 0.014 0.000 1.073 139 L CA 1.289 56.025 54.840 -0.173 0.000 0.745 139 L CB -0.716 41.228 42.059 -0.191 0.000 0.894 139 L HN 0.294 nan 8.230 nan 0.000 0.432 140 L N -0.774 120.519 121.223 0.117 0.000 2.056 140 L HA -0.220 4.121 4.340 0.000 0.000 0.207 140 L C 2.564 179.578 176.870 0.240 0.000 1.078 140 L CA 0.680 55.695 54.840 0.292 0.000 0.749 140 L CB -0.379 41.911 42.059 0.385 0.000 0.901 140 L HN 0.233 nan 8.230 nan 0.000 0.433 141 L N -0.691 120.625 121.223 0.155 0.000 2.046 141 L HA -0.200 4.141 4.340 0.000 0.000 0.208 141 L C 2.606 179.533 176.870 0.095 0.000 1.077 141 L CA 1.754 56.697 54.840 0.173 0.000 0.747 141 L CB -0.443 41.689 42.059 0.121 0.000 0.896 141 L HN 0.088 nan 8.230 nan 0.000 0.432 142 S N -0.405 115.314 115.700 0.033 0.000 2.368 142 S HA -0.161 4.309 4.470 0.000 0.000 0.225 142 S C 2.097 176.722 174.600 0.042 0.000 1.030 142 S CA 1.104 59.308 58.200 0.007 0.000 0.999 142 S CB -0.600 62.565 63.200 -0.059 0.000 0.844 142 S HN 0.663 nan 8.310 nan 0.000 0.459 143 A N 1.257 124.133 122.820 0.094 0.000 1.908 143 A HA -0.227 4.093 4.320 0.000 0.000 0.218 143 A C 2.113 179.769 177.584 0.120 0.000 1.181 143 A CA 1.881 54.013 52.037 0.159 0.000 0.627 143 A CB -0.740 18.472 19.000 0.354 0.000 0.818 143 A HN 0.595 nan 8.150 nan 0.000 0.445 144 Q N -0.370 119.504 119.800 0.123 0.000 2.020 144 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 144 Q C 2.015 178.059 176.000 0.073 0.000 0.982 144 Q CA 1.794 57.655 55.803 0.096 0.000 0.838 144 Q CB -0.259 28.550 28.738 0.119 0.000 0.899 144 Q HN 0.679 nan 8.270 nan 0.000 0.423 145 I N 0.895 121.507 120.570 0.070 0.000 2.264 145 I HA -0.249 3.921 4.170 0.000 0.000 0.248 145 I C 2.248 178.388 176.117 0.039 0.000 1.111 145 I CA 1.748 63.079 61.300 0.050 0.000 1.382 145 I CB -0.289 37.736 38.000 0.042 0.000 1.060 145 I HN 0.442 nan 8.210 nan 0.000 0.418 146 T N -2.329 112.248 114.554 0.039 0.000 3.107 146 T HA 0.259 4.609 4.350 0.000 0.000 0.249 146 T C 1.429 176.149 174.700 0.034 0.000 1.096 146 T CA 0.378 62.497 62.100 0.031 0.000 1.012 146 T CB 0.366 69.247 68.868 0.022 0.000 0.977 146 T HN 0.532 nan 8.240 nan 0.000 0.527 147 G N 1.807 110.631 108.800 0.041 0.000 2.147 147 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 147 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 147 G C 0.029 174.953 174.900 0.039 0.000 1.005 147 G CA 0.166 45.288 45.100 0.035 0.000 0.713 147 G HN 0.590 nan 8.290 nan 0.000 0.515 148 M N 0.573 120.208 119.600 0.059 0.000 2.245 148 M HA 0.294 4.774 4.480 0.000 0.000 0.330 148 M C 0.746 177.076 176.300 0.050 0.000 1.098 148 M CA 0.702 56.047 55.300 0.073 0.000 1.172 148 M CB 0.374 33.059 32.600 0.141 0.000 1.467 148 M HN 0.110 nan 8.290 nan 0.000 0.454 149 T N 2.482 117.057 114.554 0.034 0.000 2.767 149 T HA 0.502 4.852 4.350 0.000 0.000 0.288 149 T C -0.339 174.344 174.700 -0.029 0.000 0.963 149 T CA -0.782 61.315 62.100 -0.005 0.000 1.019 149 T CB 0.639 69.500 68.868 -0.011 0.000 0.923 149 T HN 0.542 nan 8.240 nan 0.000 0.468 150 V N 1.380 121.241 119.914 -0.089 0.000 2.815 150 V HA 0.870 4.990 4.120 0.000 0.000 0.314 150 V C -0.270 175.702 176.094 -0.203 0.000 1.064 150 V CA -0.698 61.486 62.300 -0.194 0.000 0.952 150 V CB 2.123 33.767 31.823 -0.298 0.000 1.020 150 V HN 0.746 nan 8.190 nan 0.000 0.439 151 T N 5.412 119.821 114.554 -0.241 0.000 2.809 151 T HA 0.613 4.963 4.350 0.000 0.000 0.284 151 T C -0.513 174.026 174.700 -0.269 0.000 0.992 151 T CA -0.213 61.763 62.100 -0.207 0.000 0.957 151 T CB 0.977 69.759 68.868 -0.144 0.000 0.942 151 T HN 0.593 nan 8.240 nan 0.000 0.439 152 I N 3.706 124.096 120.570 -0.299 0.000 2.331 152 I HA 0.355 4.525 4.170 0.000 0.000 0.292 152 I C 0.435 176.416 176.117 -0.225 0.000 0.998 152 I CA -0.675 60.401 61.300 -0.374 0.000 1.267 152 I CB 1.068 38.697 38.000 -0.618 0.000 1.386 152 I HN 0.460 nan 8.210 nan 0.000 0.476 153 K N 4.004 124.322 120.400 -0.136 0.000 2.213 153 K HA 0.618 4.938 4.320 0.000 0.000 0.270 153 K C -0.240 176.339 176.600 -0.036 0.000 1.002 153 K CA -0.413 55.828 56.287 -0.075 0.000 0.868 153 K CB 1.915 34.387 32.500 -0.047 0.000 1.093 153 K HN 0.647 nan 8.250 nan 0.000 0.454 154 T N 0.869 115.394 114.554 -0.047 0.000 2.977 154 T HA 0.158 4.508 4.350 0.000 0.000 0.345 154 T C -0.317 174.360 174.700 -0.040 0.000 1.562 154 T CA -0.754 61.327 62.100 -0.032 0.000 1.090 154 T CB 0.883 69.734 68.868 -0.028 0.000 1.383 154 T HN 0.530 nan 8.240 nan 0.000 0.484 155 N N 1.671 120.355 118.700 -0.026 0.000 2.494 155 N HA 0.114 4.854 4.740 0.000 0.000 0.182 155 N C 0.812 176.321 175.510 -0.003 0.000 1.076 155 N CA 0.554 53.599 53.050 -0.009 0.000 0.908 155 N CB 0.193 38.681 38.487 0.003 0.000 0.967 155 N HN 0.684 nan 8.380 nan 0.000 0.449 156 A N 0.671 123.458 122.820 -0.055 0.000 3.157 156 A HA 0.196 4.516 4.320 0.000 0.000 0.276 156 A C 0.159 177.544 177.584 -0.331 0.000 1.524 156 A CA -0.463 51.493 52.037 -0.135 0.000 1.236 156 A CB -0.682 18.213 19.000 -0.174 0.000 1.173 156 A HN 0.283 nan 8.150 nan 0.000 0.595 157 c N 3.608 122.132 118.600 -0.125 0.000 2.298 157 c HA 0.654 5.224 4.570 0.000 0.000 0.451 157 c C -0.094 173.982 174.090 -0.022 0.000 1.028 157 c CA -0.224 56.037 56.329 -0.114 0.000 1.324 157 c CB -2.393 40.089 42.510 -0.047 0.000 1.534 157 c HN 0.872 nan 8.230 nan 0.000 0.528 158 H N 0.908 119.974 119.070 -0.007 0.000 3.037 158 H HA 0.425 4.981 4.556 0.001 0.000 0.336 158 H C -0.800 174.541 175.328 0.020 0.000 1.323 158 H CA -0.904 55.146 56.048 0.004 0.000 1.159 158 H CB -0.220 29.549 29.762 0.012 0.000 1.882 158 H HN 0.173 nan 8.280 nan 0.000 0.535 159 N N 0.597 119.402 118.700 0.175 0.000 2.292 159 N HA 0.230 4.970 4.740 0.000 0.000 0.258 159 N C 1.386 177.035 175.510 0.231 0.000 1.261 159 N CA 2.268 55.403 53.050 0.142 0.000 0.845 159 N CB 0.702 39.260 38.487 0.120 0.000 1.064 159 N HN 1.137 nan 8.380 nan 0.000 0.471 160 G N 0.699 109.611 108.800 0.185 0.000 2.199 160 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 160 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 160 G C 0.581 175.632 174.900 0.251 0.000 0.982 160 G CA 0.181 45.450 45.100 0.281 0.000 0.632 160 G HN 0.887 nan 8.290 nan 0.000 0.529 161 G N 0.328 109.072 108.800 -0.093 0.000 2.554 161 G HA2 0.555 4.515 3.960 0.000 0.000 0.238 161 G HA3 0.555 4.515 3.960 0.000 0.000 0.238 161 G C 0.560 175.296 174.900 -0.273 0.000 1.259 161 G CA 1.192 46.066 45.100 -0.376 0.000 0.843 161 G HN 1.450 nan 8.290 nan 0.000 0.582 162 T N -1.521 112.800 114.554 -0.388 0.000 2.929 162 T HA 0.728 5.078 4.350 0.000 0.000 0.284 162 T C -0.455 174.104 174.700 -0.236 0.000 1.014 162 T CA -0.684 61.021 62.100 -0.659 0.000 1.051 162 T CB 1.441 69.889 68.868 -0.699 0.000 1.028 162 T HN 1.070 nan 8.240 nan 0.000 0.485 163 F N -0.696 119.028 119.950 -0.376 0.000 2.645 163 F HA 0.732 5.259 4.527 0.000 0.000 0.310 163 F C 0.042 175.750 175.800 -0.153 0.000 1.102 163 F CA -0.779 57.090 58.000 -0.217 0.000 0.952 163 F CB 1.551 40.441 39.000 -0.183 0.000 1.326 163 F HN 0.640 nan 8.300 nan 0.000 0.456 164 S N -1.288 114.378 115.700 -0.055 0.000 3.067 164 S HA 0.383 4.853 4.470 0.000 0.000 0.253 164 S C -0.849 173.784 174.600 0.054 0.000 0.942 164 S CA -0.400 57.734 58.200 -0.111 0.000 1.197 164 S CB -0.439 62.700 63.200 -0.102 0.000 1.143 164 S HN 0.714 nan 8.310 nan 0.000 0.638 165 E N 0.955 121.258 120.200 0.173 0.000 2.263 165 E HA 0.670 5.020 4.350 0.000 0.000 0.268 165 E C -1.674 174.975 176.600 0.083 0.000 0.884 165 E CA -0.797 55.667 56.400 0.105 0.000 0.766 165 E CB 2.607 32.336 29.700 0.048 0.000 1.196 165 E HN 0.153 nan 8.360 nan 0.000 0.416 166 V N 3.934 123.844 119.914 -0.006 0.000 2.851 166 V HA 0.427 4.547 4.120 0.000 0.000 0.307 166 V C -0.646 175.266 176.094 -0.303 0.000 1.129 166 V CA -0.677 61.480 62.300 -0.238 0.000 0.932 166 V CB 1.974 33.548 31.823 -0.416 0.000 1.024 166 V HN 0.612 nan 8.190 nan 0.000 0.426 167 I N 4.241 124.612 120.570 -0.331 0.000 2.354 167 I HA 0.498 4.668 4.170 0.000 0.000 0.292 167 I C -1.087 174.850 176.117 -0.301 0.000 0.989 167 I CA -0.218 60.970 61.300 -0.186 0.000 1.188 167 I CB 1.333 39.277 38.000 -0.093 0.000 1.342 167 I HN 0.422 nan 8.210 nan 0.000 0.457 168 F N 5.784 125.732 119.950 -0.004 0.000 2.411 168 F HA 0.586 5.113 4.527 0.000 0.000 0.352 168 F C 0.542 176.338 175.800 -0.007 0.000 1.123 168 F CA -0.478 57.519 58.000 -0.005 0.000 1.044 168 F CB 1.088 40.088 39.000 0.001 0.000 1.135 168 F HN 0.337 nan 8.300 nan 0.000 0.461 169 R N 0.000 120.583 120.500 0.139 0.000 2.786 169 R HA 0.000 4.340 4.340 0.000 0.000 0.208 169 R CA 0.000 56.149 56.100 0.081 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