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 1bos_1_K DATA FIRST_RESID 3101 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 3101 T HA 0.000 nan 4.350 nan 0.000 0.000 3101 T C 0.000 174.690 174.700 -0.016 0.000 0.000 3101 T CA 0.000 62.094 62.100 -0.010 0.000 0.000 3101 T CB 0.000 68.863 68.868 -0.009 0.000 0.000 3102 P HA 0.350 nan 4.420 nan 0.000 0.271 3102 P C -0.694 176.585 177.300 -0.035 0.000 1.218 3102 P CA -0.276 62.810 63.100 -0.022 0.000 0.780 3102 P CB 0.542 32.232 31.700 -0.016 0.000 0.901 3103 D N 0.531 120.906 120.400 -0.041 0.000 2.423 3103 D HA 0.004 4.645 4.640 0.001 0.000 0.238 3103 D C 0.923 177.186 176.300 -0.063 0.000 1.142 3103 D CA -0.065 53.900 54.000 -0.059 0.000 0.884 3103 D CB 0.558 41.325 40.800 -0.055 0.000 1.199 3103 D HN 0.396 nan 8.370 nan 0.000 0.438 3104 c N 1.661 120.208 118.600 -0.088 0.000 2.485 3104 c HA 0.381 4.952 4.570 0.001 0.000 0.445 3104 c C -0.282 173.749 174.090 -0.099 0.000 1.404 3104 c CA 0.323 56.599 56.329 -0.089 0.000 2.577 3104 c CB 0.044 42.487 42.510 -0.111 0.000 2.780 3104 c HN 0.493 nan 8.230 nan 0.000 0.574 3105 V N 0.226 120.061 119.914 -0.131 0.000 2.971 3105 V HA 0.709 4.830 4.120 0.001 0.000 0.309 3105 V C -0.844 175.169 176.094 -0.135 0.000 1.130 3105 V CA -0.139 62.087 62.300 -0.124 0.000 0.964 3105 V CB 1.136 32.875 31.823 -0.141 0.000 1.029 3105 V HN 0.331 nan 8.190 nan 0.000 0.427 3106 T N 1.666 116.157 114.554 -0.106 0.000 2.886 3106 T HA 0.953 5.303 4.350 0.001 0.000 0.292 3106 T C 0.120 174.769 174.700 -0.085 0.000 1.012 3106 T CA 0.121 62.161 62.100 -0.100 0.000 0.982 3106 T CB 1.527 70.349 68.868 -0.076 0.000 1.018 3106 T HN 1.739 nan 8.240 nan 0.000 0.451 3107 G N 1.859 110.610 108.800 -0.082 0.000 2.317 3107 G HA2 0.383 4.344 3.960 0.001 0.000 0.293 3107 G HA3 0.383 4.344 3.960 0.001 0.000 0.293 3107 G C -1.936 172.931 174.900 -0.055 0.000 1.287 3107 G CA -0.944 44.119 45.100 -0.062 0.000 0.850 3107 G HN 0.601 nan 8.290 nan 0.000 0.515 3108 K N -0.241 120.137 120.400 -0.038 0.000 2.098 3108 K HA 0.554 4.875 4.320 0.001 0.000 0.261 3108 K C -0.091 176.488 176.600 -0.035 0.000 0.987 3108 K CA -0.642 55.633 56.287 -0.020 0.000 0.916 3108 K CB 2.345 34.843 32.500 -0.004 0.000 1.039 3108 K HN 0.236 nan 8.250 nan 0.000 0.455 3109 V N 3.000 122.903 119.914 -0.018 0.000 2.446 3109 V HA -0.054 4.067 4.120 0.001 0.000 0.276 3109 V C 1.676 177.751 176.094 -0.033 0.000 1.030 3109 V CA 0.482 62.759 62.300 -0.038 0.000 1.033 3109 V CB 0.629 32.462 31.823 0.017 0.000 0.993 3109 V HN 0.875 nan 8.190 nan 0.000 0.477 3110 E N 4.495 124.642 120.200 -0.087 0.000 2.072 3110 E HA -0.048 4.303 4.350 0.001 0.000 0.190 3110 E C -0.094 176.554 176.600 0.079 0.000 0.982 3110 E CA 1.013 57.395 56.400 -0.029 0.000 0.803 3110 E CB 0.346 30.000 29.700 -0.077 0.000 0.755 3110 E HN 0.823 nan 8.360 nan 0.000 0.453 3111 Y N -2.110 118.188 120.300 -0.003 0.000 2.656 3111 Y HA 0.471 5.021 4.550 0.000 0.000 0.334 3111 Y C -0.879 174.998 175.900 -0.038 0.000 1.179 3111 Y CA -1.038 57.055 58.100 -0.011 0.000 1.050 3111 Y CB 0.907 39.355 38.460 -0.019 0.000 1.308 3111 Y HN -0.152 nan 8.280 nan 0.000 0.456 3112 T N -0.520 114.133 114.554 0.165 0.000 2.916 3112 T HA 0.709 5.060 4.350 0.001 0.000 0.292 3112 T C -1.349 173.299 174.700 -0.087 0.000 1.055 3112 T CA -0.994 61.051 62.100 -0.093 0.000 1.009 3112 T CB 2.437 71.224 68.868 -0.136 0.000 1.118 3112 T HN 0.925 nan 8.240 nan 0.000 0.497 3113 K N 0.933 121.128 120.400 -0.341 0.000 2.513 3113 K HA 0.411 4.731 4.320 0.001 0.000 0.251 3113 K C -1.991 174.473 176.600 -0.226 0.000 0.939 3113 K CA -0.895 55.300 56.287 -0.154 0.000 0.793 3113 K CB 2.230 34.726 32.500 -0.008 0.000 1.241 3113 K HN 0.757 nan 8.250 nan 0.000 0.431 3114 Y N 3.633 123.897 120.300 -0.060 0.000 2.313 3114 Y HA 0.306 4.857 4.550 0.001 0.000 0.332 3114 Y C -0.369 175.561 175.900 0.051 0.000 1.071 3114 Y CA -0.045 58.117 58.100 0.103 0.000 1.169 3114 Y CB 0.837 39.382 38.460 0.143 0.000 1.192 3114 Y HN 0.599 nan 8.280 nan 0.000 0.487 3115 N N 3.543 122.113 118.700 -0.217 0.000 2.477 3115 N HA 0.055 4.796 4.740 0.001 0.000 0.284 3115 N C 0.246 175.736 175.510 -0.034 0.000 1.182 3115 N CA -0.379 52.618 53.050 -0.087 0.000 0.949 3115 N CB 1.321 39.745 38.487 -0.105 0.000 1.204 3115 N HN 0.791 nan 8.380 nan 0.000 0.526 3116 D N -0.319 120.092 120.400 0.019 0.000 2.263 3116 D HA -0.145 4.495 4.640 0.001 0.000 0.208 3116 D C 0.172 176.502 176.300 0.050 0.000 0.971 3116 D CA 1.055 55.088 54.000 0.055 0.000 0.867 3116 D CB 0.120 40.941 40.800 0.034 0.000 0.929 3116 D HN 0.549 nan 8.370 nan 0.000 0.492 3117 D N -1.038 119.369 120.400 0.013 0.000 2.460 3117 D HA 0.006 4.647 4.640 0.001 0.000 0.229 3117 D C -0.146 176.195 176.300 0.069 0.000 1.170 3117 D CA -0.094 53.933 54.000 0.044 0.000 0.827 3117 D CB -0.221 40.592 40.800 0.021 0.000 0.973 3117 D HN 0.030 nan 8.370 nan 0.000 0.496 3118 D N 0.097 120.484 120.400 -0.022 0.000 3.059 3118 D HA -0.169 4.471 4.640 0.001 0.000 0.220 3118 D C 0.218 176.438 176.300 -0.133 0.000 1.169 3118 D CA 1.469 55.375 54.000 -0.157 0.000 0.902 3118 D CB -1.977 38.909 40.800 0.142 0.000 1.116 3118 D HN 0.591 nan 8.370 nan 0.000 0.417 3119 T N -2.563 111.947 114.554 -0.073 0.000 2.824 3119 T HA 0.598 4.949 4.350 0.001 0.000 0.277 3119 T C -0.102 174.602 174.700 0.007 0.000 0.975 3119 T CA -0.780 61.366 62.100 0.076 0.000 0.966 3119 T CB 1.873 70.864 68.868 0.206 0.000 1.054 3119 T HN 0.043 nan 8.240 nan 0.000 0.533 3120 F N 0.114 120.045 119.950 -0.031 0.000 2.561 3120 F HA 0.532 5.061 4.527 0.002 0.000 0.313 3120 F C -0.329 175.543 175.800 0.119 0.000 1.126 3120 F CA -0.509 57.476 58.000 -0.026 0.000 0.918 3120 F CB 2.146 41.142 39.000 -0.007 0.000 1.199 3120 F HN 0.740 nan 8.300 nan 0.000 0.444 3121 T N 4.845 119.331 114.554 -0.114 0.000 2.902 3121 T HA 0.688 5.039 4.350 0.001 0.000 0.283 3121 T C -1.293 173.339 174.700 -0.113 0.000 1.009 3121 T CA -0.531 61.582 62.100 0.021 0.000 1.051 3121 T CB 1.798 70.697 68.868 0.051 0.000 0.999 3121 T HN 0.435 nan 8.240 nan 0.000 0.474 3122 V N 2.336 122.254 119.914 0.007 0.000 2.925 3122 V HA 0.700 4.821 4.120 0.001 0.000 0.311 3122 V C -1.194 174.755 176.094 -0.241 0.000 1.104 3122 V CA -0.907 61.335 62.300 -0.096 0.000 0.954 3122 V CB 2.358 34.226 31.823 0.076 0.000 1.022 3122 V HN 0.781 nan 8.190 nan 0.000 0.427 3123 K N 4.094 124.208 120.400 -0.476 0.000 2.394 3123 K HA 0.757 5.077 4.320 0.001 0.000 0.260 3123 K C -1.840 174.559 176.600 -0.335 0.000 0.967 3123 K CA -0.284 55.695 56.287 -0.514 0.000 0.855 3123 K CB 1.677 33.554 32.500 -1.038 0.000 1.101 3123 K HN 0.411 nan 8.250 nan 0.000 0.433 3124 V N 4.495 124.269 119.914 -0.234 0.000 2.588 3124 V HA 0.712 4.833 4.120 0.001 0.000 0.304 3124 V C 0.769 176.778 176.094 -0.142 0.000 1.042 3124 V CA 0.158 62.350 62.300 -0.180 0.000 0.877 3124 V CB 0.919 32.621 31.823 -0.201 0.000 0.996 3124 V HN 1.055 nan 8.190 nan 0.000 0.425 3125 G N 4.528 113.265 108.800 -0.104 0.000 2.561 3125 G HA2 -0.267 3.694 3.960 0.001 0.000 0.289 3125 G HA3 -0.267 3.694 3.960 0.001 0.000 0.289 3125 G C 0.416 175.277 174.900 -0.065 0.000 1.169 3125 G CA 0.612 45.666 45.100 -0.076 0.000 0.980 3125 G HN 1.005 nan 8.290 nan 0.000 0.550 3126 D N 0.531 120.898 120.400 -0.054 0.000 2.431 3126 D HA 0.219 4.859 4.640 0.001 0.000 0.213 3126 D C 0.300 176.581 176.300 -0.032 0.000 1.130 3126 D CA 0.217 54.197 54.000 -0.033 0.000 0.834 3126 D CB 0.354 41.144 40.800 -0.017 0.000 0.985 3126 D HN 0.333 nan 8.370 nan 0.000 0.504 3127 K N 0.948 121.312 120.400 -0.060 0.000 2.203 3127 K HA 0.383 4.703 4.320 0.001 0.000 0.251 3127 K C -0.549 176.008 176.600 -0.073 0.000 0.944 3127 K CA -0.522 55.735 56.287 -0.051 0.000 0.829 3127 K CB 2.608 35.067 32.500 -0.069 0.000 1.125 3127 K HN 0.077 nan 8.250 nan 0.000 0.430 3128 E N 3.402 123.587 120.200 -0.024 0.000 2.129 3128 E HA 0.392 4.743 4.350 0.001 0.000 0.268 3128 E C -1.011 175.618 176.600 0.049 0.000 0.900 3128 E CA -0.399 55.992 56.400 -0.014 0.000 0.755 3128 E CB 0.748 30.476 29.700 0.046 0.000 1.117 3128 E HN 0.380 nan 8.360 nan 0.000 0.410 3129 L N 3.851 125.119 121.223 0.075 0.000 2.283 3129 L HA 0.650 4.990 4.340 0.001 0.000 0.259 3129 L C -0.688 176.416 176.870 0.391 0.000 1.027 3129 L CA -1.224 53.734 54.840 0.197 0.000 0.828 3129 L CB 1.368 43.471 42.059 0.072 0.000 1.380 3129 L HN 0.515 nan 8.230 nan 0.000 0.425 3130 F N -1.506 118.595 119.950 0.251 0.000 2.603 3130 F HA 0.849 5.376 4.527 0.001 0.000 0.317 3130 F C -0.568 175.135 175.800 -0.162 0.000 1.066 3130 F CA -0.771 57.298 58.000 0.116 0.000 0.941 3130 F CB 1.888 40.910 39.000 0.035 0.000 1.291 3130 F HN 0.329 nan 8.300 nan 0.000 0.472 3131 T N 0.907 115.177 114.554 -0.472 0.000 2.900 3131 T HA 0.325 4.676 4.350 0.001 0.000 0.295 3131 T C -0.037 174.572 174.700 -0.151 0.000 1.044 3131 T CA -0.549 61.094 62.100 -0.763 0.000 0.995 3131 T CB 1.077 69.304 68.868 -1.069 0.000 1.072 3131 T HN 0.902 nan 8.240 nan 0.000 0.473 3132 N N 2.415 121.043 118.700 -0.120 0.000 2.280 3132 N HA 0.047 4.788 4.740 0.001 0.000 0.192 3132 N C -0.163 175.396 175.510 0.081 0.000 1.109 3132 N CA -0.316 52.790 53.050 0.094 0.000 0.855 3132 N CB 0.173 38.724 38.487 0.108 0.000 0.974 3132 N HN 0.299 nan 8.380 nan 0.000 0.482 3133 R N 0.847 121.345 120.500 -0.003 0.000 2.242 3133 R HA 0.070 4.410 4.340 0.001 0.000 0.334 3133 R C 0.218 176.626 176.300 0.181 0.000 1.071 3133 R CA -0.497 55.619 56.100 0.026 0.000 0.922 3133 R CB -0.220 30.057 30.300 -0.038 0.000 1.023 3133 R HN 0.228 nan 8.270 nan 0.000 0.458 3134 W N 1.742 123.010 121.300 -0.052 0.000 2.392 3134 W HA -0.079 4.582 4.660 0.001 0.000 0.279 3134 W C 1.260 177.740 176.519 -0.066 0.000 1.225 3134 W CA 0.245 57.559 57.345 -0.051 0.000 1.233 3134 W CB -0.537 28.913 29.460 -0.017 0.000 1.122 3134 W HN 0.495 nan 8.180 nan 0.000 0.561 3135 N N 0.149 118.948 118.700 0.165 0.000 2.289 3135 N HA -0.122 4.619 4.740 0.001 0.000 0.184 3135 N C 1.755 177.288 175.510 0.038 0.000 1.016 3135 N CA 1.069 54.165 53.050 0.077 0.000 0.872 3135 N CB -0.831 37.689 38.487 0.055 0.000 0.973 3135 N HN 0.204 nan 8.380 nan 0.000 0.433 3136 L N 0.799 122.046 121.223 0.041 0.000 2.465 3136 L HA -0.067 4.274 4.340 0.001 0.000 0.224 3136 L C 2.123 178.958 176.870 -0.059 0.000 1.145 3136 L CA 0.489 55.364 54.840 0.058 0.000 0.834 3136 L CB -0.155 41.964 42.059 0.101 0.000 0.944 3136 L HN 0.190 nan 8.230 nan 0.000 0.451 3137 Q N -0.289 119.356 119.800 -0.259 0.000 2.020 3137 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 3137 Q C 2.405 178.171 176.000 -0.390 0.000 0.982 3137 Q CA 2.076 57.447 55.803 -0.720 0.000 0.838 3137 Q CB -0.168 28.131 28.738 -0.731 0.000 0.899 3137 Q HN 0.568 nan 8.270 nan 0.000 0.423 3138 S N 0.540 116.128 115.700 -0.187 0.000 2.428 3138 S HA -0.011 4.460 4.470 0.001 0.000 0.230 3138 S C 1.982 176.549 174.600 -0.054 0.000 1.014 3138 S CA 0.440 58.585 58.200 -0.093 0.000 0.957 3138 S CB -0.330 62.828 63.200 -0.071 0.000 0.784 3138 S HN 0.216 nan 8.310 nan 0.000 0.499 3139 L N 0.694 121.883 121.223 -0.056 0.000 2.027 3139 L HA -0.016 4.325 4.340 0.001 0.000 0.206 3139 L C 2.599 179.491 176.870 0.037 0.000 1.074 3139 L CA 1.265 56.041 54.840 -0.106 0.000 0.745 3139 L CB -0.727 41.257 42.059 -0.126 0.000 0.898 3139 L HN 0.309 nan 8.230 nan 0.000 0.433 3140 L N -0.639 120.715 121.223 0.219 0.000 2.093 3140 L HA -0.219 4.122 4.340 0.001 0.000 0.208 3140 L C 2.545 179.580 176.870 0.274 0.000 1.085 3140 L CA 0.711 55.765 54.840 0.356 0.000 0.755 3140 L CB -0.348 41.984 42.059 0.454 0.000 0.904 3140 L HN 0.228 nan 8.230 nan 0.000 0.435 3141 L N -0.844 120.510 121.223 0.219 0.000 2.093 3141 L HA -0.149 4.192 4.340 0.001 0.000 0.208 3141 L C 2.564 179.504 176.870 0.118 0.000 1.085 3141 L CA 1.542 56.502 54.840 0.200 0.000 0.755 3141 L CB -0.282 41.884 42.059 0.178 0.000 0.904 3141 L HN 0.087 nan 8.230 nan 0.000 0.435 3142 S N -0.326 115.413 115.700 0.065 0.000 2.383 3142 S HA -0.125 4.346 4.470 0.001 0.000 0.227 3142 S C 2.107 176.737 174.600 0.049 0.000 1.026 3142 S CA 1.007 59.223 58.200 0.027 0.000 0.981 3142 S CB -0.533 62.647 63.200 -0.034 0.000 0.818 3142 S HN 0.639 nan 8.310 nan 0.000 0.472 3143 A N 1.325 124.203 122.820 0.095 0.000 1.902 3143 A HA -0.193 4.128 4.320 0.001 0.000 0.217 3143 A C 2.125 179.783 177.584 0.124 0.000 1.181 3143 A CA 1.681 53.810 52.037 0.154 0.000 0.623 3143 A CB -0.673 18.526 19.000 0.333 0.000 0.818 3143 A HN 0.552 nan 8.150 nan 0.000 0.443 3144 Q N -0.358 119.518 119.800 0.127 0.000 1.993 3144 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 3144 Q C 2.043 178.090 176.000 0.078 0.000 0.984 3144 Q CA 1.772 57.636 55.803 0.102 0.000 0.837 3144 Q CB -0.254 28.557 28.738 0.122 0.000 0.902 3144 Q HN 0.677 nan 8.270 nan 0.000 0.423 3145 I N 0.785 121.399 120.570 0.074 0.000 2.194 3145 I HA -0.272 3.899 4.170 0.001 0.000 0.246 3145 I C 2.217 178.360 176.117 0.043 0.000 1.093 3145 I CA 1.802 63.134 61.300 0.054 0.000 1.355 3145 I CB -0.325 37.703 38.000 0.047 0.000 1.046 3145 I HN 0.424 nan 8.210 nan 0.000 0.413 3146 T N -1.969 112.611 114.554 0.043 0.000 3.144 3146 T HA 0.291 4.642 4.350 0.001 0.000 0.249 3146 T C 1.341 176.064 174.700 0.038 0.000 1.089 3146 T CA 0.278 62.398 62.100 0.034 0.000 0.989 3146 T CB 0.165 69.049 68.868 0.026 0.000 0.992 3146 T HN 0.560 nan 8.240 nan 0.000 0.540 3147 G N 1.884 110.712 108.800 0.045 0.000 2.221 3147 G HA2 -0.265 3.696 3.960 0.001 0.000 0.265 3147 G HA3 -0.265 3.696 3.960 0.001 0.000 0.265 3147 G C 0.011 174.939 174.900 0.046 0.000 1.041 3147 G CA 0.317 45.441 45.100 0.041 0.000 0.807 3147 G HN 0.601 nan 8.290 nan 0.000 0.502 3148 M N 0.141 119.781 119.600 0.066 0.000 2.198 3148 M HA 0.346 4.826 4.480 0.001 0.000 0.315 3148 M C 0.777 177.113 176.300 0.060 0.000 1.134 3148 M CA 0.420 55.767 55.300 0.078 0.000 1.171 3148 M CB 0.534 33.218 32.600 0.139 0.000 1.413 3148 M HN 0.116 nan 8.290 nan 0.000 0.467 3149 T N 2.003 116.583 114.554 0.044 0.000 2.799 3149 T HA 0.524 4.875 4.350 0.001 0.000 0.286 3149 T C -0.425 174.265 174.700 -0.016 0.000 0.973 3149 T CA -0.810 61.293 62.100 0.006 0.000 1.035 3149 T CB 0.720 69.586 68.868 -0.003 0.000 0.932 3149 T HN 0.533 nan 8.240 nan 0.000 0.469 3150 V N 1.027 120.897 119.914 -0.073 0.000 2.815 3150 V HA 0.856 4.977 4.120 0.001 0.000 0.314 3150 V C -0.259 175.721 176.094 -0.190 0.000 1.064 3150 V CA -0.717 61.478 62.300 -0.175 0.000 0.952 3150 V CB 2.042 33.715 31.823 -0.249 0.000 1.020 3150 V HN 0.765 nan 8.190 nan 0.000 0.439 3151 T N 4.930 119.348 114.554 -0.227 0.000 2.792 3151 T HA 0.659 5.010 4.350 0.001 0.000 0.280 3151 T C -0.332 174.215 174.700 -0.255 0.000 0.990 3151 T CA -0.084 61.898 62.100 -0.197 0.000 0.960 3151 T CB 0.977 69.763 68.868 -0.137 0.000 0.939 3151 T HN 0.645 nan 8.240 nan 0.000 0.439 3152 I N 3.452 123.852 120.570 -0.282 0.000 2.336 3152 I HA 0.375 4.546 4.170 0.001 0.000 0.292 3152 I C 0.176 176.163 176.117 -0.215 0.000 0.991 3152 I CA -0.750 60.343 61.300 -0.345 0.000 1.227 3152 I CB 1.349 38.997 38.000 -0.586 0.000 1.366 3152 I HN 0.317 nan 8.210 nan 0.000 0.466 3153 K N 4.241 124.558 120.400 -0.137 0.000 2.265 3153 K HA 0.628 4.949 4.320 0.001 0.000 0.267 3153 K C -0.551 176.025 176.600 -0.041 0.000 0.994 3153 K CA -0.435 55.806 56.287 -0.077 0.000 0.860 3153 K CB 1.954 34.425 32.500 -0.049 0.000 1.099 3153 K HN 0.533 nan 8.250 nan 0.000 0.448 3154 T N 1.098 115.627 114.554 -0.042 0.000 2.977 3154 T HA 0.170 4.520 4.350 0.001 0.000 0.345 3154 T C -0.274 174.411 174.700 -0.024 0.000 1.562 3154 T CA -0.693 61.393 62.100 -0.022 0.000 1.090 3154 T CB 1.035 69.893 68.868 -0.017 0.000 1.383 3154 T HN 0.648 nan 8.240 nan 0.000 0.484 3155 N N 1.508 120.203 118.700 -0.009 0.000 2.409 3155 N HA 0.194 4.935 4.740 0.001 0.000 0.179 3155 N C 0.976 176.499 175.510 0.022 0.000 1.032 3155 N CA 0.548 53.603 53.050 0.008 0.000 0.898 3155 N CB 0.201 38.700 38.487 0.019 0.000 0.971 3155 N HN 0.614 nan 8.380 nan 0.000 0.441 3156 A N 0.523 123.334 122.820 -0.015 0.000 3.168 3156 A HA 0.182 4.502 4.320 0.001 0.000 0.260 3156 A C -0.042 177.379 177.584 -0.271 0.000 1.598 3156 A CA -0.342 51.649 52.037 -0.077 0.000 1.285 3156 A CB -0.625 18.311 19.000 -0.106 0.000 1.149 3156 A HN 0.398 nan 8.150 nan 0.000 0.630 3157 c N 3.068 121.620 118.600 -0.080 0.000 2.756 3157 c HA 0.546 5.116 4.570 0.001 0.000 0.504 3157 c C 0.158 174.243 174.090 -0.007 0.000 1.028 3157 c CA -0.205 56.075 56.329 -0.081 0.000 1.167 3157 c CB -2.582 39.910 42.510 -0.029 0.000 1.444 3157 c HN 0.847 nan 8.230 nan 0.000 0.577 3158 H N 0.590 119.674 119.070 0.023 0.000 3.014 3158 H HA 0.445 5.001 4.556 0.001 0.000 0.337 3158 H C -0.752 174.603 175.328 0.044 0.000 1.320 3158 H CA -0.953 55.111 56.048 0.027 0.000 1.128 3158 H CB -0.084 29.697 29.762 0.032 0.000 1.862 3158 H HN 0.152 nan 8.280 nan 0.000 0.536 3159 N N 0.541 119.354 118.700 0.189 0.000 2.412 3159 N HA 0.248 4.988 4.740 0.001 0.000 0.258 3159 N C 1.202 176.847 175.510 0.226 0.000 1.236 3159 N CA 2.032 55.170 53.050 0.146 0.000 0.882 3159 N CB 0.854 39.411 38.487 0.117 0.000 1.066 3159 N HN 1.111 nan 8.380 nan 0.000 0.465 3160 G N 0.802 109.708 108.800 0.177 0.000 2.175 3160 G HA2 -0.214 3.746 3.960 0.001 0.000 0.244 3160 G HA3 -0.214 3.746 3.960 0.001 0.000 0.244 3160 G C 0.535 175.610 174.900 0.291 0.000 0.982 3160 G CA 0.067 45.302 45.100 0.224 0.000 0.641 3160 G HN 0.865 nan 8.290 nan 0.000 0.527 3161 G N 0.174 109.000 108.800 0.042 0.000 2.569 3161 G HA2 0.648 4.608 3.960 0.001 0.000 0.249 3161 G HA3 0.648 4.608 3.960 0.001 0.000 0.249 3161 G C 0.646 175.578 174.900 0.054 0.000 1.216 3161 G CA 0.531 45.551 45.100 -0.134 0.000 0.845 3161 G HN 1.201 nan 8.290 nan 0.000 0.568 3162 G N -0.881 107.851 108.800 -0.112 0.000 2.462 3162 G HA2 0.732 4.693 3.960 0.001 0.000 0.319 3162 G HA3 0.732 4.693 3.960 0.001 0.000 0.319 3162 G C -0.858 173.886 174.900 -0.259 0.000 1.171 3162 G CA -0.600 44.095 45.100 -0.674 0.000 0.920 3162 G HN 0.999 nan 8.290 nan 0.000 0.499 3163 F N -1.513 118.167 119.950 -0.452 0.000 2.685 3163 F HA 0.697 5.225 4.527 0.002 0.000 0.315 3163 F C 0.435 176.113 175.800 -0.203 0.000 1.126 3163 F CA -0.581 57.267 58.000 -0.254 0.000 0.950 3163 F CB 1.815 40.696 39.000 -0.197 0.000 1.360 3163 F HN 0.519 nan 8.300 nan 0.000 0.469 3164 S N -2.018 113.667 115.700 -0.026 0.000 2.617 3164 S HA 0.318 4.789 4.470 0.001 0.000 0.278 3164 S C -0.465 174.198 174.600 0.105 0.000 1.082 3164 S CA -0.289 57.863 58.200 -0.080 0.000 1.228 3164 S CB -0.242 62.902 63.200 -0.094 0.000 1.130 3164 S HN 0.670 nan 8.310 nan 0.000 0.621 3165 E N 1.590 121.884 120.200 0.156 0.000 2.174 3165 E HA 0.628 4.979 4.350 0.001 0.000 0.282 3165 E C -1.420 175.211 176.600 0.052 0.000 0.992 3165 E CA -0.620 55.830 56.400 0.083 0.000 0.803 3165 E CB 2.085 31.803 29.700 0.031 0.000 1.090 3165 E HN 0.189 nan 8.360 nan 0.000 0.396 3166 V N 4.466 124.361 119.914 -0.032 0.000 2.760 3166 V HA 0.419 4.540 4.120 0.001 0.000 0.309 3166 V C -0.383 175.508 176.094 -0.340 0.000 1.077 3166 V CA -0.755 61.393 62.300 -0.253 0.000 0.910 3166 V CB 1.814 33.395 31.823 -0.403 0.000 1.008 3166 V HN 0.592 nan 8.190 nan 0.000 0.424 3167 I N 3.872 124.225 120.570 -0.362 0.000 2.377 3167 I HA 0.522 4.693 4.170 0.001 0.000 0.293 3167 I C -1.180 174.737 176.117 -0.334 0.000 0.987 3167 I CA -0.273 60.891 61.300 -0.227 0.000 1.185 3167 I CB 1.590 39.524 38.000 -0.111 0.000 1.341 3167 I HN 0.448 nan 8.210 nan 0.000 0.455 3168 F N 5.666 125.618 119.950 0.003 0.000 2.402 3168 F HA 0.553 5.081 4.527 0.001 0.000 0.355 3168 F C 0.394 176.195 175.800 0.001 0.000 1.123 3168 F CA -0.624 57.378 58.000 0.004 0.000 1.021 3168 F CB 1.064 40.072 39.000 0.013 0.000 1.160 3168 F HN 0.399 nan 8.300 nan 0.000 0.451 3169 R N 0.000 120.579 120.500 0.131 0.000 2.786 3169 R HA 0.000 4.341 4.340 0.001 0.000 0.208 3169 R CA 0.000 56.150 56.100 0.083 0.000 0.921 3169 R CB 0.000 30.323 30.300 0.039 0.000 0.687 3169 R HN 0.000 nan 8.270 nan 0.000 0.535