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 1f2i_1_I DATA FIRST_RESID 3093 DATA SEQUENCE NLLNYVVPKM RPYACPVESC DRRFSRSDEL TRHIRIHTGQ KPFQCRICMR DATA SEQUENCE NFSRSDHLTT HIRTHT 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 3093 N HA 0.000 nan 4.740 nan 0.000 0.220 3093 N C 0.000 175.542 175.510 0.054 0.000 1.280 3093 N CA 0.000 53.069 53.050 0.031 0.000 0.885 3093 N CB 0.000 38.505 38.487 0.030 0.000 1.341 3094 L N 1.740 122.980 121.223 0.028 0.000 2.633 3094 L HA 0.134 4.475 4.340 0.001 0.000 0.235 3094 L C 1.668 178.585 176.870 0.079 0.000 1.163 3094 L CA 0.733 55.596 54.840 0.039 0.000 0.859 3094 L CB -0.503 41.486 42.059 -0.116 0.000 0.973 3094 L HN 0.556 nan 8.230 nan 0.000 0.451 3095 L N 1.631 122.888 121.223 0.056 0.000 2.131 3095 L HA -0.141 4.200 4.340 0.001 0.000 0.210 3095 L C 1.305 178.216 176.870 0.069 0.000 1.092 3095 L CA 1.821 56.691 54.840 0.051 0.000 0.759 3095 L CB -0.654 41.425 42.059 0.032 0.000 0.903 3095 L HN 0.807 nan 8.230 nan 0.000 0.435 3096 N N -2.630 116.122 118.700 0.086 0.000 2.365 3096 N HA 0.040 4.780 4.740 0.001 0.000 0.257 3096 N C -0.317 175.252 175.510 0.099 0.000 1.287 3096 N CA -0.572 52.522 53.050 0.073 0.000 0.882 3096 N CB -0.823 37.690 38.487 0.042 0.000 1.250 3096 N HN 0.333 nan 8.380 nan 0.000 0.507 3097 Y N 1.981 122.283 120.300 0.003 0.000 2.511 3097 Y HA 0.301 4.851 4.550 0.000 0.000 0.332 3097 Y C 0.044 175.946 175.900 0.004 0.000 1.177 3097 Y CA -0.795 57.307 58.100 0.003 0.000 1.422 3097 Y CB 0.722 39.184 38.460 0.003 0.000 1.271 3097 Y HN 0.062 nan 8.280 nan 0.000 0.550 3098 V N 4.816 124.391 119.914 -0.565 0.000 2.513 3098 V HA 0.528 4.648 4.120 0.001 0.000 0.299 3098 V C -0.631 175.034 176.094 -0.715 0.000 1.035 3098 V CA -1.212 60.828 62.300 -0.433 0.000 0.889 3098 V CB 1.074 32.750 31.823 -0.246 0.000 0.988 3098 V HN 0.655 nan 8.190 nan 0.000 0.440 3099 V N 5.652 125.364 119.914 -0.336 0.000 2.421 3099 V HA 0.202 4.322 4.120 0.001 0.000 0.271 3099 V C -1.806 174.197 176.094 -0.151 0.000 1.031 3099 V CA -0.913 61.271 62.300 -0.193 0.000 1.032 3099 V CB 0.132 31.965 31.823 0.016 0.000 1.009 3099 V HN 0.910 nan 8.190 nan 0.000 0.477 3100 P HA -0.029 nan 4.420 nan 0.000 0.247 3100 P C 0.106 177.383 177.300 -0.038 0.000 1.141 3100 P CA 0.235 63.285 63.100 -0.083 0.000 0.858 3100 P CB 0.008 31.686 31.700 -0.037 0.000 0.804 3101 K N 4.612 124.987 120.400 -0.041 0.000 2.447 3101 K HA 0.175 4.496 4.320 0.001 0.000 0.281 3101 K C 0.632 177.223 176.600 -0.014 0.000 1.031 3101 K CA 0.653 56.930 56.287 -0.017 0.000 1.019 3101 K CB 0.142 32.630 32.500 -0.019 0.000 0.918 3101 K HN 0.553 nan 8.250 nan 0.000 0.476 3102 M N 0.924 120.523 119.600 -0.002 0.000 2.813 3102 M HA 0.497 4.977 4.480 0.001 0.000 0.270 3102 M C -0.914 175.388 176.300 0.002 0.000 1.267 3102 M CA -0.965 54.328 55.300 -0.011 0.000 0.822 3102 M CB 2.154 34.743 32.600 -0.019 0.000 1.671 3102 M HN 0.181 nan 8.290 nan 0.000 0.468 3103 R N -0.008 120.482 120.500 -0.016 0.000 2.402 3103 R HA 0.352 4.693 4.340 0.001 0.000 0.290 3103 R C -2.483 173.801 176.300 -0.028 0.000 1.321 3103 R CA -1.618 54.484 56.100 0.003 0.000 1.283 3103 R CB 0.748 31.018 30.300 -0.051 0.000 1.111 3103 R HN 0.443 nan 8.270 nan 0.000 0.578 3104 P HA -0.093 nan 4.420 nan 0.000 0.222 3104 P C -0.439 176.662 177.300 -0.331 0.000 1.153 3104 P CA 0.829 63.767 63.100 -0.271 0.000 0.798 3104 P CB 0.201 31.629 31.700 -0.453 0.000 0.796 3105 Y N 0.569 120.915 120.300 0.077 0.000 2.595 3105 Y HA 0.516 5.066 4.550 0.000 0.000 0.347 3105 Y C 0.752 176.738 175.900 0.144 0.000 1.025 3105 Y CA -1.164 57.002 58.100 0.111 0.000 1.295 3105 Y CB -0.046 38.496 38.460 0.136 0.000 1.147 3105 Y HN -0.099 nan 8.280 nan 0.000 0.515 3106 A N 2.125 125.051 122.820 0.176 0.000 2.305 3106 A HA 0.415 4.736 4.320 0.001 0.000 0.322 3106 A C -0.264 177.411 177.584 0.152 0.000 1.187 3106 A CA -0.794 51.315 52.037 0.121 0.000 0.825 3106 A CB 0.392 19.415 19.000 0.038 0.000 1.164 3106 A HN 0.905 nan 8.150 nan 0.000 0.498 3107 C N 5.309 124.699 119.300 0.150 0.000 2.596 3107 C HA 0.240 4.700 4.460 0.001 0.000 0.414 3107 C C -0.132 174.932 174.990 0.124 0.000 1.396 3107 C CA -0.697 58.434 59.018 0.187 0.000 1.698 3107 C CB -0.193 27.684 27.740 0.229 0.000 2.572 3107 C HN 0.768 nan 8.230 nan 0.000 0.604 3108 P HA -0.082 nan 4.420 nan 0.000 0.216 3108 P C 0.498 177.810 177.300 0.019 0.000 1.150 3108 P CA 1.047 64.185 63.100 0.063 0.000 0.837 3108 P CB -0.336 31.404 31.700 0.066 0.000 0.786 3109 V N 2.792 122.695 119.914 -0.018 0.000 2.452 3109 V HA -0.085 4.036 4.120 0.001 0.000 0.286 3109 V C 1.993 178.060 176.094 -0.046 0.000 0.995 3109 V CA 0.654 62.893 62.300 -0.103 0.000 1.116 3109 V CB -0.746 30.866 31.823 -0.351 0.000 0.954 3109 V HN 0.157 nan 8.190 nan 0.000 0.473 3110 E N 3.091 123.272 120.200 -0.031 0.000 2.097 3110 E HA -0.231 4.119 4.350 0.001 0.000 0.196 3110 E C 2.220 178.814 176.600 -0.009 0.000 1.000 3110 E CA 1.668 58.061 56.400 -0.013 0.000 0.804 3110 E CB 0.017 29.711 29.700 -0.011 0.000 0.740 3110 E HN 0.928 nan 8.360 nan 0.000 0.454 3111 S N -0.336 115.353 115.700 -0.019 0.000 2.474 3111 S HA -0.092 4.379 4.470 0.001 0.000 0.235 3111 S C 0.947 175.560 174.600 0.023 0.000 0.997 3111 S CA 0.071 58.270 58.200 -0.002 0.000 0.949 3111 S CB -0.188 63.009 63.200 -0.005 0.000 0.766 3111 S HN 0.229 nan 8.310 nan 0.000 0.517 3112 C N 3.473 122.788 119.300 0.026 0.000 2.307 3112 C HA 0.534 4.995 4.460 0.001 0.000 0.340 3112 C C 1.050 176.077 174.990 0.062 0.000 1.275 3112 C CA -0.509 58.568 59.018 0.098 0.000 1.811 3112 C CB 0.602 28.470 27.740 0.214 0.000 2.372 3112 C HN 0.651 nan 8.230 nan 0.000 0.531 3113 D N 3.615 124.041 120.400 0.043 0.000 2.340 3113 D HA 0.022 4.662 4.640 0.001 0.000 0.217 3113 D C 0.547 176.807 176.300 -0.068 0.000 1.081 3113 D CA -0.167 53.828 54.000 -0.008 0.000 0.842 3113 D CB -0.103 40.689 40.800 -0.013 0.000 0.934 3113 D HN 0.309 nan 8.370 nan 0.000 0.511 3114 R N 1.334 121.784 120.500 -0.082 0.000 2.522 3114 R HA 0.308 4.648 4.340 0.001 0.000 0.284 3114 R C 0.151 176.226 176.300 -0.375 0.000 1.032 3114 R CA 0.142 56.059 56.100 -0.305 0.000 1.049 3114 R CB 0.268 30.320 30.300 -0.413 0.000 0.956 3114 R HN 0.219 nan 8.270 nan 0.000 0.422 3115 R N 2.811 122.943 120.500 -0.613 0.000 2.575 3115 R HA 0.429 4.770 4.340 0.001 0.000 0.293 3115 R C -0.925 174.973 176.300 -0.670 0.000 0.983 3115 R CA -0.560 55.295 56.100 -0.407 0.000 0.887 3115 R CB 1.508 31.685 30.300 -0.205 0.000 1.184 3115 R HN 0.320 nan 8.270 nan 0.000 0.445 3116 F N -0.637 119.343 119.950 0.049 0.000 2.579 3116 F HA 0.321 4.848 4.527 0.001 0.000 0.324 3116 F C 1.320 177.225 175.800 0.174 0.000 1.058 3116 F CA -0.716 57.333 58.000 0.081 0.000 0.944 3116 F CB 2.138 41.173 39.000 0.057 0.000 1.245 3116 F HN 0.401 nan 8.300 nan 0.000 0.477 3117 S N -0.068 115.820 115.700 0.314 0.000 2.414 3117 S HA 0.100 4.570 4.470 0.001 0.000 0.227 3117 S C 0.596 175.414 174.600 0.363 0.000 1.022 3117 S CA 0.642 59.002 58.200 0.266 0.000 0.958 3117 S CB -0.072 63.221 63.200 0.155 0.000 0.797 3117 S HN 0.434 nan 8.310 nan 0.000 0.493 3118 R N 0.085 120.721 120.500 0.226 0.000 2.670 3118 R HA 0.393 4.733 4.340 0.001 0.000 0.289 3118 R C 0.985 177.004 176.300 -0.468 0.000 0.965 3118 R CA -0.164 55.897 56.100 -0.065 0.000 0.899 3118 R CB 1.344 31.615 30.300 -0.049 0.000 1.173 3118 R HN 0.036 nan 8.270 nan 0.000 0.456 3119 S N 1.375 116.399 115.700 -1.126 0.000 2.374 3119 S HA -0.201 4.270 4.470 0.001 0.000 0.227 3119 S C 1.330 175.673 174.600 -0.429 0.000 1.037 3119 S CA 2.280 59.850 58.200 -1.049 0.000 1.024 3119 S CB -0.130 62.571 63.200 -0.831 0.000 0.861 3119 S HN 0.782 nan 8.310 nan 0.000 0.456 3120 D N 0.564 120.783 120.400 -0.301 0.000 2.218 3120 D HA -0.130 4.510 4.640 0.001 0.000 0.204 3120 D C 1.670 177.844 176.300 -0.211 0.000 0.976 3120 D CA 1.016 54.901 54.000 -0.192 0.000 0.853 3120 D CB -0.742 39.979 40.800 -0.132 0.000 0.939 3120 D HN 0.595 nan 8.370 nan 0.000 0.481 3121 E N -0.108 119.941 120.200 -0.252 0.000 2.047 3121 E HA -0.091 4.259 4.350 0.001 0.000 0.191 3121 E C 2.136 178.312 176.600 -0.707 0.000 0.987 3121 E CA 0.444 56.628 56.400 -0.359 0.000 0.799 3121 E CB -0.152 29.427 29.700 -0.202 0.000 0.752 3121 E HN 0.163 nan 8.360 nan 0.000 0.449 3122 L N 0.992 121.814 121.223 -0.669 0.000 2.083 3122 L HA -0.164 4.176 4.340 0.001 0.000 0.209 3122 L C 2.222 178.954 176.870 -0.230 0.000 1.083 3122 L CA 1.753 56.258 54.840 -0.559 0.000 0.752 3122 L CB -0.535 41.481 42.059 -0.071 0.000 0.899 3122 L HN 0.043 nan 8.230 nan 0.000 0.433 3123 T N -0.575 113.876 114.554 -0.172 0.000 2.759 3123 T HA -0.184 4.167 4.350 0.001 0.000 0.269 3123 T C 2.038 176.705 174.700 -0.055 0.000 1.042 3123 T CA 1.634 63.690 62.100 -0.073 0.000 1.140 3123 T CB -0.153 68.676 68.868 -0.064 0.000 0.864 3123 T HN 0.364 nan 8.240 nan 0.000 0.455 3124 R N -0.545 119.891 120.500 -0.107 0.000 2.062 3124 R HA -0.037 4.303 4.340 0.001 0.000 0.229 3124 R C 2.371 178.626 176.300 -0.076 0.000 1.128 3124 R CA 1.453 57.510 56.100 -0.071 0.000 0.960 3124 R CB -0.434 29.810 30.300 -0.094 0.000 0.855 3124 R HN 0.546 nan 8.270 nan 0.000 0.432 3125 H N 1.128 120.050 119.070 -0.247 0.000 2.265 3125 H HA -0.167 4.389 4.556 0.000 0.000 0.293 3125 H C 1.886 177.150 175.328 -0.106 0.000 1.089 3125 H CA 2.411 58.352 56.048 -0.177 0.000 1.244 3125 H CB -0.368 29.242 29.762 -0.254 0.000 1.355 3125 H HN 0.108 nan 8.280 nan 0.000 0.485 3126 I N 0.562 121.174 120.570 0.071 0.000 2.367 3126 I HA -0.345 3.826 4.170 0.001 0.000 0.256 3126 I C 2.287 178.390 176.117 -0.024 0.000 1.132 3126 I CA 1.452 62.822 61.300 0.117 0.000 1.397 3126 I CB -0.336 37.766 38.000 0.170 0.000 1.074 3126 I HN 0.421 nan 8.210 nan 0.000 0.435 3127 R N 0.312 120.771 120.500 -0.069 0.000 2.189 3127 R HA -0.075 4.266 4.340 0.001 0.000 0.223 3127 R C 2.176 178.411 176.300 -0.109 0.000 1.092 3127 R CA 1.024 57.096 56.100 -0.046 0.000 0.989 3127 R CB -0.296 30.002 30.300 -0.003 0.000 0.876 3127 R HN 0.428 nan 8.270 nan 0.000 0.457 3128 I N 0.412 120.821 120.570 -0.268 0.000 2.163 3128 I HA -0.298 3.873 4.170 0.001 0.000 0.243 3128 I C 2.244 178.205 176.117 -0.259 0.000 1.085 3128 I CA 1.388 62.487 61.300 -0.335 0.000 1.347 3128 I CB -0.394 37.242 38.000 -0.606 0.000 1.044 3128 I HN 0.217 nan 8.210 nan 0.000 0.408 3129 H N -0.098 118.916 119.070 -0.093 0.000 2.395 3129 H HA -0.086 4.471 4.556 0.000 0.000 0.299 3129 H C 2.490 177.808 175.328 -0.017 0.000 1.070 3129 H CA 2.053 58.080 56.048 -0.035 0.000 1.356 3129 H CB -0.599 29.162 29.762 -0.001 0.000 1.401 3129 H HN 0.423 nan 8.280 nan 0.000 0.524 3130 T N -2.838 111.772 114.554 0.093 0.000 3.043 3130 T HA 0.162 4.513 4.350 0.001 0.000 0.263 3130 T C 1.899 176.612 174.700 0.021 0.000 1.094 3130 T CA 1.034 63.166 62.100 0.054 0.000 1.127 3130 T CB -0.110 68.786 68.868 0.046 0.000 0.905 3130 T HN 0.508 nan 8.240 nan 0.000 0.490 3131 G N 0.918 109.719 108.800 0.002 0.000 2.184 3131 G HA2 -0.305 3.655 3.960 0.001 0.000 0.264 3131 G HA3 -0.305 3.655 3.960 0.001 0.000 0.264 3131 G C -0.060 174.836 174.900 -0.007 0.000 0.975 3131 G CA 0.341 45.435 45.100 -0.009 0.000 0.642 3131 G HN 0.821 nan 8.290 nan 0.000 0.536 3132 Q N 0.509 120.309 119.800 0.001 0.000 2.300 3132 Q HA 0.338 4.679 4.340 0.001 0.000 0.280 3132 Q C -0.072 175.941 176.000 0.022 0.000 1.033 3132 Q CA 0.568 56.372 55.803 0.002 0.000 0.903 3132 Q CB 0.153 28.892 28.738 0.002 0.000 1.195 3132 Q HN 0.424 nan 8.270 nan 0.000 0.386 3133 K N 5.654 126.064 120.400 0.016 0.000 2.687 3133 K HA 0.253 4.573 4.320 0.001 0.000 0.197 3133 K C -2.184 174.431 176.600 0.025 0.000 1.049 3133 K CA -1.560 54.767 56.287 0.067 0.000 1.030 3133 K CB 1.471 33.990 32.500 0.031 0.000 1.261 3133 K HN 0.383 nan 8.250 nan 0.000 0.565 3134 P HA -0.020 nan 4.420 nan 0.000 0.247 3134 P C -0.742 176.138 177.300 -0.700 0.000 1.225 3134 P CA 0.419 63.270 63.100 -0.414 0.000 0.768 3134 P CB 0.032 31.375 31.700 -0.595 0.000 1.020 3135 F N 0.163 120.170 119.950 0.096 0.000 2.496 3135 F HA 0.452 4.979 4.527 -0.000 0.000 0.341 3135 F C 0.416 176.347 175.800 0.218 0.000 1.134 3135 F CA -0.890 57.192 58.000 0.136 0.000 0.968 3135 F CB 1.668 40.751 39.000 0.137 0.000 1.205 3135 F HN -0.277 nan 8.300 nan 0.000 0.436 3136 Q N 2.840 122.802 119.800 0.270 0.000 2.340 3136 Q HA 0.460 4.800 4.340 0.001 0.000 0.268 3136 Q C -0.981 175.171 176.000 0.253 0.000 1.031 3136 Q CA -0.742 55.208 55.803 0.246 0.000 0.804 3136 Q CB 2.043 30.848 28.738 0.111 0.000 1.286 3136 Q HN 0.859 nan 8.270 nan 0.000 0.448 3137 C N 4.549 124.047 119.300 0.330 0.000 2.633 3137 C HA 0.133 4.593 4.460 0.001 0.000 0.415 3137 C C 1.773 176.869 174.990 0.176 0.000 1.393 3137 C CA -0.033 59.173 59.018 0.313 0.000 1.700 3137 C CB -0.206 27.842 27.740 0.513 0.000 2.541 3137 C HN 1.066 nan 8.230 nan 0.000 0.603 3138 R N 3.066 123.636 120.500 0.116 0.000 2.189 3138 R HA -0.018 4.322 4.340 0.001 0.000 0.218 3138 R C 1.511 177.817 176.300 0.010 0.000 1.074 3138 R CA 1.445 57.577 56.100 0.053 0.000 0.991 3138 R CB 0.012 30.333 30.300 0.035 0.000 0.883 3138 R HN 0.863 nan 8.270 nan 0.000 0.457 3139 I N -0.702 119.851 120.570 -0.028 0.000 2.385 3139 I HA -0.211 3.960 4.170 0.001 0.000 0.244 3139 I C 2.218 178.291 176.117 -0.073 0.000 1.089 3139 I CA 0.750 61.961 61.300 -0.148 0.000 1.410 3139 I CB 0.056 37.755 38.000 -0.502 0.000 1.117 3139 I HN 0.249 nan 8.210 nan 0.000 0.429 3140 C N -1.261 118.067 119.300 0.047 0.000 3.336 3140 C HA 0.473 4.933 4.460 0.001 0.000 0.291 3140 C C 1.425 176.487 174.990 0.119 0.000 1.363 3140 C CA -0.601 58.492 59.018 0.125 0.000 1.737 3140 C CB 0.032 27.940 27.740 0.281 0.000 2.274 3140 C HN 0.582 nan 8.230 nan 0.000 0.663 3141 M N -0.688 118.984 119.600 0.120 0.000 2.943 3141 M HA -0.177 4.304 4.480 0.001 0.000 0.198 3141 M C 0.165 176.495 176.300 0.050 0.000 0.606 3141 M CA 0.979 56.327 55.300 0.081 0.000 0.744 3141 M CB -1.770 30.854 32.600 0.039 0.000 2.671 3141 M HN 0.587 nan 8.290 nan 0.000 0.342 3142 R N 1.719 122.259 120.500 0.067 0.000 2.590 3142 R HA 0.229 4.569 4.340 0.001 0.000 0.274 3142 R C 0.357 176.520 176.300 -0.229 0.000 1.061 3142 R CA -0.001 56.016 56.100 -0.138 0.000 1.081 3142 R CB 0.401 30.562 30.300 -0.232 0.000 0.984 3142 R HN 0.179 nan 8.270 nan 0.000 0.448 3143 N N 2.120 120.561 118.700 -0.432 0.000 2.487 3143 N HA 0.363 5.103 4.740 0.001 0.000 0.292 3143 N C -1.043 174.031 175.510 -0.727 0.000 1.108 3143 N CA 0.106 52.961 53.050 -0.324 0.000 0.956 3143 N CB 1.109 39.490 38.487 -0.176 0.000 1.176 3143 N HN 0.235 nan 8.380 nan 0.000 0.484 3144 F N -0.963 119.034 119.950 0.080 0.000 2.613 3144 F HA 0.211 4.738 4.527 0.001 0.000 0.314 3144 F C 1.334 177.254 175.800 0.201 0.000 1.075 3144 F CA -0.786 57.277 58.000 0.106 0.000 0.945 3144 F CB 1.569 40.633 39.000 0.108 0.000 1.310 3144 F HN 0.418 nan 8.300 nan 0.000 0.467 3145 S N -0.054 115.847 115.700 0.335 0.000 2.503 3145 S HA 0.361 4.831 4.470 0.001 0.000 0.215 3145 S C 0.439 175.219 174.600 0.300 0.000 1.003 3145 S CA -0.108 58.264 58.200 0.287 0.000 0.910 3145 S CB 0.096 63.384 63.200 0.146 0.000 0.790 3145 S HN 0.604 nan 8.310 nan 0.000 0.514 3146 R N 0.732 121.319 120.500 0.145 0.000 2.686 3146 R HA 0.477 4.818 4.340 0.001 0.000 0.286 3146 R C 0.886 176.743 176.300 -0.738 0.000 0.969 3146 R CA 0.181 56.116 56.100 -0.275 0.000 0.898 3146 R CB 1.687 31.887 30.300 -0.166 0.000 1.183 3146 R HN 0.232 nan 8.270 nan 0.000 0.456 3147 S N 1.166 116.059 115.700 -1.344 0.000 2.387 3147 S HA -0.152 4.318 4.470 0.001 0.000 0.226 3147 S C 1.358 175.626 174.600 -0.554 0.000 1.026 3147 S CA 1.789 59.283 58.200 -1.176 0.000 0.972 3147 S CB -0.066 62.532 63.200 -1.003 0.000 0.814 3147 S HN 0.756 nan 8.310 nan 0.000 0.477 3148 D N 0.670 120.767 120.400 -0.505 0.000 2.144 3148 D HA -0.194 4.446 4.640 0.001 0.000 0.199 3148 D C 1.636 177.722 176.300 -0.357 0.000 0.984 3148 D CA 1.468 55.228 54.000 -0.401 0.000 0.834 3148 D CB -1.090 39.461 40.800 -0.415 0.000 0.955 3148 D HN 0.547 nan 8.370 nan 0.000 0.465 3149 H N -0.201 118.723 119.070 -0.244 0.000 2.428 3149 H HA 0.062 4.619 4.556 0.001 0.000 0.296 3149 H C 2.153 177.156 175.328 -0.542 0.000 1.062 3149 H CA 0.760 56.657 56.048 -0.252 0.000 1.350 3149 H CB -0.299 29.407 29.762 -0.093 0.000 1.403 3149 H HN 0.199 nan 8.280 nan 0.000 0.533 3150 L N 0.606 121.518 121.223 -0.519 0.000 2.093 3150 L HA -0.085 4.255 4.340 0.001 0.000 0.208 3150 L C 2.048 178.735 176.870 -0.305 0.000 1.085 3150 L CA 1.667 56.096 54.840 -0.686 0.000 0.755 3150 L CB -0.773 41.141 42.059 -0.241 0.000 0.904 3150 L HN 0.044 nan 8.230 nan 0.000 0.435 3151 T N -0.848 113.577 114.554 -0.216 0.000 2.737 3151 T HA -0.162 4.189 4.350 0.001 0.000 0.265 3151 T C 1.784 176.418 174.700 -0.111 0.000 1.038 3151 T CA 1.970 63.994 62.100 -0.128 0.000 1.144 3151 T CB -0.642 68.153 68.868 -0.121 0.000 0.866 3151 T HN 0.697 nan 8.240 nan 0.000 0.434 3152 T N 0.267 114.755 114.554 -0.110 0.000 2.867 3152 T HA -0.186 4.165 4.350 0.001 0.000 0.268 3152 T C 1.825 176.475 174.700 -0.084 0.000 1.057 3152 T CA 1.739 63.796 62.100 -0.072 0.000 1.136 3152 T CB -0.606 68.248 68.868 -0.023 0.000 0.874 3152 T HN 0.597 nan 8.240 nan 0.000 0.466 3153 H N 1.381 120.325 119.070 -0.210 0.000 2.357 3153 H HA 0.143 4.700 4.556 0.000 0.000 0.301 3153 H C 1.955 177.190 175.328 -0.155 0.000 1.082 3153 H CA 1.514 57.437 56.048 -0.207 0.000 1.342 3153 H CB -0.674 28.863 29.762 -0.375 0.000 1.389 3153 H HN 0.407 nan 8.280 nan 0.000 0.511 3154 I N 0.386 120.783 120.570 -0.288 0.000 2.335 3154 I HA -0.263 3.907 4.170 0.001 0.000 0.251 3154 I C 2.483 178.516 176.117 -0.140 0.000 1.129 3154 I CA 1.296 62.504 61.300 -0.153 0.000 1.402 3154 I CB -0.289 37.716 38.000 0.008 0.000 1.069 3154 I HN 0.290 nan 8.210 nan 0.000 0.424 3155 R N 0.246 120.659 120.500 -0.144 0.000 2.120 3155 R HA -0.144 4.196 4.340 0.001 0.000 0.234 3155 R C 2.281 178.499 176.300 -0.137 0.000 1.123 3155 R CA 1.850 57.891 56.100 -0.100 0.000 0.975 3155 R CB -0.709 29.544 30.300 -0.078 0.000 0.866 3155 R HN 0.515 nan 8.270 nan 0.000 0.446 3156 T N -1.721 112.677 114.554 -0.260 0.000 3.077 3156 T HA -0.120 4.231 4.350 0.001 0.000 0.269 3156 T C 1.350 175.874 174.700 -0.294 0.000 1.146 3156 T CA 1.024 62.958 62.100 -0.277 0.000 1.091 3156 T CB -0.201 68.469 68.868 -0.330 0.000 0.892 3156 T HN 0.301 nan 8.240 nan 0.000 0.533 3157 H N 0.307 119.290 119.070 -0.145 0.000 2.553 3157 H HA 0.297 4.853 4.556 0.000 0.000 0.276 3157 H C 0.891 176.182 175.328 -0.061 0.000 0.979 3157 H CA 0.706 56.697 56.048 -0.095 0.000 1.268 3157 H CB 0.357 30.057 29.762 -0.104 0.000 1.450 3157 H HN 0.400 nan 8.280 nan 0.000 0.527 3158 T N 0.000 114.580 114.554 0.044 0.000 3.816 3158 T HA 0.000 4.350 4.350 0.001 0.000 0.228 3158 T CA 0.000 62.110 62.100 0.017 0.000 1.349 3158 T CB 0.000 68.875 68.868 0.011 0.000 0.612 3158 T HN 0.000 nan 8.240 nan 0.000 0.658