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 1h8t_1_D DATA FIRST_RESID 3002 DATA SEQUENCE GAQVSTQKTG AHETXXXXXX XSIIHYTNIN YYKDAASNSA NRQDFTQDPG DATA SEQUENCE KFTEPVKDIM VKSLPALN 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 3002 G HA2 0.000 nan 3.960 nan 0.000 0.244 3002 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3002 G C 0.000 174.869 174.900 -0.051 0.000 0.946 3002 G CA 0.000 45.079 45.100 -0.036 0.000 0.502 3003 A N 1.846 124.633 122.820 -0.055 0.000 2.269 3003 A HA 0.955 5.275 4.320 -0.000 0.000 0.327 3003 A C 0.143 177.671 177.584 -0.093 0.000 1.112 3003 A CA -0.707 51.286 52.037 -0.073 0.000 0.865 3003 A CB 1.122 20.085 19.000 -0.061 0.000 1.227 3003 A HN 1.000 nan 8.150 nan 0.000 0.498 3004 Q N 0.078 119.808 119.800 -0.118 0.000 2.353 3004 Q HA 0.694 5.034 4.340 -0.000 0.000 0.268 3004 Q C -1.788 174.071 176.000 -0.235 0.000 1.045 3004 Q CA -0.770 54.940 55.803 -0.155 0.000 0.811 3004 Q CB 1.908 30.561 28.738 -0.142 0.000 1.305 3004 Q HN 0.323 nan 8.270 nan 0.000 0.447 3005 V N 2.339 122.088 119.914 -0.275 0.000 2.448 3005 V HA 0.652 4.772 4.120 -0.000 0.000 0.295 3005 V C -0.397 175.439 176.094 -0.429 0.000 1.025 3005 V CA -0.216 61.843 62.300 -0.401 0.000 0.859 3005 V CB 1.487 33.070 31.823 -0.401 0.000 0.988 3005 V HN 1.013 nan 8.190 nan 0.000 0.431 3006 S N 2.433 117.792 115.700 -0.569 0.000 2.685 3006 S HA 0.727 5.197 4.470 -0.000 0.000 0.282 3006 S C -0.299 174.166 174.600 -0.225 0.000 1.159 3006 S CA -0.392 57.591 58.200 -0.362 0.000 0.833 3006 S CB 2.047 65.074 63.200 -0.289 0.000 1.151 3006 S HN 0.868 nan 8.310 nan 0.000 0.485 3007 T N -0.297 114.271 114.554 0.024 0.000 2.904 3007 T HA 0.493 4.843 4.350 -0.000 0.000 0.290 3007 T C -0.078 174.809 174.700 0.311 0.000 1.018 3007 T CA -0.610 61.611 62.100 0.201 0.000 1.075 3007 T CB 0.332 69.295 68.868 0.158 0.000 0.986 3007 T HN 0.713 nan 8.240 nan 0.000 0.523 3008 Q N 0.453 120.437 119.800 0.307 0.000 2.260 3008 Q HA 0.365 4.705 4.340 -0.000 0.000 0.238 3008 Q C -0.272 175.824 176.000 0.159 0.000 0.948 3008 Q CA -1.004 54.948 55.803 0.248 0.000 0.895 3008 Q CB 0.907 29.753 28.738 0.180 0.000 1.218 3008 Q HN 0.574 nan 8.270 nan 0.000 0.470 3009 K N 0.829 121.302 120.400 0.121 0.000 2.368 3009 K HA 0.064 4.384 4.320 -0.000 0.000 0.282 3009 K C -0.610 176.043 176.600 0.088 0.000 1.035 3009 K CA 0.267 56.625 56.287 0.119 0.000 0.973 3009 K CB 0.736 33.305 32.500 0.114 0.000 0.957 3009 K HN 0.395 nan 8.250 nan 0.000 0.474 3010 T N 3.062 117.667 114.554 0.085 0.000 2.888 3010 T HA 0.404 4.754 4.350 -0.000 0.000 0.301 3010 T C 0.133 174.865 174.700 0.054 0.000 1.001 3010 T CA 0.417 62.557 62.100 0.068 0.000 1.147 3010 T CB 0.283 69.191 68.868 0.067 0.000 0.931 3010 T HN 0.736 nan 8.240 nan 0.000 0.541 3011 G N 1.454 110.286 108.800 0.052 0.000 3.075 3011 G HA2 0.570 4.530 3.960 -0.000 0.000 0.253 3011 G HA3 0.570 4.530 3.960 -0.000 0.000 0.253 3011 G C 0.797 175.731 174.900 0.057 0.000 1.353 3011 G CA -0.260 44.867 45.100 0.045 0.000 1.051 3011 G HN 0.892 nan 8.290 nan 0.000 0.553 3012 A N -0.185 122.665 122.820 0.050 0.000 2.058 3012 A HA -0.039 4.281 4.320 -0.000 0.000 0.197 3012 A C 0.709 178.364 177.584 0.118 0.000 1.500 3012 A CA 1.795 53.869 52.037 0.061 0.000 1.350 3012 A CB -1.580 17.449 19.000 0.048 0.000 0.701 3012 A HN 0.945 nan 8.150 nan 0.000 0.631 3013 H N -1.149 117.924 119.070 0.004 0.000 3.140 3013 H HA 0.205 4.761 4.556 -0.000 0.000 0.336 3013 H C -0.967 174.364 175.328 0.004 0.000 1.142 3013 H CA -0.691 55.359 56.048 0.003 0.000 1.308 3013 H CB 0.973 30.736 29.762 0.002 0.000 1.970 3013 H HN 0.289 nan 8.280 nan 0.000 0.521 3014 E N 1.642 121.581 120.200 -0.434 0.000 2.425 3014 E HA 0.486 4.836 4.350 -0.000 0.000 0.258 3014 E C 0.311 176.919 176.600 0.013 0.000 1.151 3014 E CA 1.055 57.330 56.400 -0.209 0.000 0.958 3014 E CB 1.096 30.636 29.700 -0.267 0.000 0.968 3014 E HN 0.953 nan 8.360 nan 0.000 0.451 3024 I N 3.672 124.094 120.570 -0.247 0.000 3.810 3024 I HA 0.356 4.526 4.170 -0.000 0.000 0.322 3024 I C 0.493 176.513 176.117 -0.162 0.000 1.288 3024 I CA 0.249 61.441 61.300 -0.179 0.000 1.143 3024 I CB -0.158 37.793 38.000 -0.082 0.000 1.012 3024 I HN 0.408 nan 8.210 nan 0.000 0.423 3025 I N -0.010 120.418 120.570 -0.237 0.000 3.837 3025 I HA 0.247 4.417 4.170 -0.000 0.000 0.332 3025 I C -0.032 176.072 176.117 -0.021 0.000 1.484 3025 I CA -0.358 60.886 61.300 -0.094 0.000 1.223 3025 I CB -1.146 36.831 38.000 -0.039 0.000 1.257 3025 I HN 0.187 nan 8.210 nan 0.000 0.421 3026 H N -0.537 118.584 119.070 0.085 0.000 2.990 3026 H HA 0.678 5.234 4.556 -0.000 0.000 0.343 3026 H C -1.172 174.252 175.328 0.161 0.000 1.270 3026 H CA -1.634 54.482 56.048 0.113 0.000 1.118 3026 H CB 0.697 30.466 29.762 0.012 0.000 1.861 3026 H HN 0.175 nan 8.280 nan 0.000 0.544 3027 Y N -1.281 119.134 120.300 0.191 0.000 2.602 3027 Y HA 0.750 5.300 4.550 -0.000 0.000 0.342 3027 Y C -0.537 175.381 175.900 0.029 0.000 1.029 3027 Y CA -0.876 57.283 58.100 0.098 0.000 1.080 3027 Y CB 1.882 40.380 38.460 0.064 0.000 1.284 3027 Y HN 0.979 nan 8.280 nan 0.000 0.485 3028 T N 1.069 115.685 114.554 0.103 0.000 2.885 3028 T HA 0.462 4.812 4.350 -0.000 0.000 0.285 3028 T C -1.401 173.346 174.700 0.078 0.000 1.019 3028 T CA -0.714 61.353 62.100 -0.056 0.000 1.010 3028 T CB 1.528 70.377 68.868 -0.031 0.000 1.022 3028 T HN 0.978 nan 8.240 nan 0.000 0.466 3029 N N 2.937 121.626 118.700 -0.020 0.000 2.242 3029 N HA 0.482 5.222 4.740 -0.000 0.000 0.292 3029 N C -1.572 173.889 175.510 -0.082 0.000 1.125 3029 N CA -0.653 52.411 53.050 0.023 0.000 0.783 3029 N CB 2.126 40.671 38.487 0.097 0.000 1.558 3029 N HN 0.728 nan 8.380 nan 0.000 0.472 3030 I N 1.876 122.338 120.570 -0.180 0.000 2.582 3030 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 3030 I C -0.806 174.927 176.117 -0.639 0.000 1.066 3030 I CA -0.939 60.178 61.300 -0.304 0.000 1.053 3030 I CB 2.123 39.995 38.000 -0.213 0.000 1.241 3030 I HN 0.402 nan 8.210 nan 0.000 0.421 3031 N N 4.706 123.146 118.700 -0.433 0.000 2.434 3031 N HA 0.250 4.990 4.740 -0.000 0.000 0.272 3031 N C -0.282 174.998 175.510 -0.384 0.000 1.040 3031 N CA -0.159 52.664 53.050 -0.378 0.000 0.956 3031 N CB 1.023 39.432 38.487 -0.130 0.000 1.108 3031 N HN 0.429 nan 8.380 nan 0.000 0.481 3032 Y N 0.199 120.470 120.300 -0.048 0.000 2.449 3032 Y HA 0.266 4.816 4.550 -0.000 0.000 0.254 3032 Y C -0.190 175.392 175.900 -0.530 0.000 1.140 3032 Y CA -0.272 57.649 58.100 -0.299 0.000 1.272 3032 Y CB -0.110 38.088 38.460 -0.436 0.000 1.114 3032 Y HN 0.439 nan 8.280 nan 0.000 0.525 3033 Y N -0.083 120.281 120.300 0.106 0.000 2.496 3033 Y HA 0.359 4.909 4.550 -0.000 0.000 0.331 3033 Y C 1.069 176.990 175.900 0.035 0.000 1.140 3033 Y CA -1.493 56.650 58.100 0.071 0.000 1.166 3033 Y CB 1.268 39.768 38.460 0.065 0.000 1.249 3033 Y HN -0.262 nan 8.280 nan 0.000 0.479 3034 K N 0.240 120.746 120.400 0.176 0.000 2.459 3034 K HA 0.055 4.375 4.320 -0.000 0.000 0.193 3034 K C -0.733 175.918 176.600 0.085 0.000 1.030 3034 K CA 0.611 56.956 56.287 0.096 0.000 1.026 3034 K CB 0.207 32.749 32.500 0.070 0.000 0.809 3034 K HN 0.580 nan 8.250 nan 0.000 0.504 3035 D N -0.368 120.097 120.400 0.109 0.000 2.362 3035 D HA 0.154 4.794 4.640 -0.000 0.000 0.247 3035 D C 0.365 176.697 176.300 0.054 0.000 1.050 3035 D CA -0.169 53.870 54.000 0.065 0.000 0.839 3035 D CB 1.994 42.824 40.800 0.049 0.000 1.283 3035 D HN -0.052 nan 8.370 nan 0.000 0.477 3036 A N 1.997 124.836 122.820 0.032 0.000 2.024 3036 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 3036 A C 2.015 179.607 177.584 0.012 0.000 1.164 3036 A CA 1.892 53.942 52.037 0.022 0.000 0.643 3036 A CB -0.324 18.684 19.000 0.012 0.000 0.806 3036 A HN 0.646 nan 8.150 nan 0.000 0.451 3037 A N -0.402 122.421 122.820 0.005 0.000 1.978 3037 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 3037 A C 2.321 179.886 177.584 -0.031 0.000 1.170 3037 A CA 1.926 53.957 52.037 -0.011 0.000 0.636 3037 A CB -0.692 18.300 19.000 -0.013 0.000 0.810 3037 A HN 0.465 nan 8.150 nan 0.000 0.448 3038 S N 0.642 116.321 115.700 -0.035 0.000 2.453 3038 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 3038 S C 0.772 175.343 174.600 -0.050 0.000 1.005 3038 S CA 0.012 58.148 58.200 -0.106 0.000 0.949 3038 S CB -0.380 62.722 63.200 -0.163 0.000 0.774 3038 S HN 0.648 nan 8.310 nan 0.000 0.510 3039 N N 2.573 121.276 118.700 0.005 0.000 2.340 3039 N HA 0.079 4.819 4.740 -0.000 0.000 0.236 3039 N C 0.442 175.955 175.510 0.005 0.000 1.296 3039 N CA 0.181 53.243 53.050 0.019 0.000 0.896 3039 N CB 0.258 38.754 38.487 0.016 0.000 1.127 3039 N HN 0.383 nan 8.380 nan 0.000 0.442 3040 S N -0.542 115.168 115.700 0.016 0.000 2.617 3040 S HA 0.537 5.007 4.470 -0.000 0.000 0.259 3040 S C 0.306 174.910 174.600 0.006 0.000 1.301 3040 S CA -0.834 57.373 58.200 0.012 0.000 0.984 3040 S CB 0.521 63.733 63.200 0.021 0.000 0.954 3040 S HN 0.687 nan 8.310 nan 0.000 0.572 3041 A N 1.133 123.955 122.820 0.003 0.000 2.366 3041 A HA 0.379 4.699 4.320 -0.000 0.000 0.249 3041 A C 0.167 177.752 177.584 0.002 0.000 1.084 3041 A CA -0.744 51.295 52.037 0.003 0.000 0.794 3041 A CB -0.313 18.690 19.000 0.005 0.000 1.034 3041 A HN 0.815 nan 8.150 nan 0.000 0.491 3042 N N 1.274 119.972 118.700 -0.004 0.000 3.188 3042 N HA 0.160 4.900 4.740 -0.000 0.000 0.279 3042 N C 0.323 175.814 175.510 -0.030 0.000 1.213 3042 N CA -0.066 52.971 53.050 -0.022 0.000 1.138 3042 N CB 0.571 39.041 38.487 -0.029 0.000 1.417 3042 N HN 0.599 nan 8.380 nan 0.000 0.526 3043 R N 0.200 120.688 120.500 -0.019 0.000 2.313 3043 R HA 0.065 4.405 4.340 -0.000 0.000 0.199 3043 R C 0.727 176.980 176.300 -0.077 0.000 0.958 3043 R CA 0.536 56.645 56.100 0.014 0.000 1.047 3043 R CB 0.221 30.547 30.300 0.043 0.000 0.955 3043 R HN 0.426 nan 8.270 nan 0.000 0.481 3044 Q N 0.510 120.170 119.800 -0.233 0.000 2.247 3044 Q HA 0.047 4.387 4.340 -0.000 0.000 0.211 3044 Q C -0.446 175.003 176.000 -0.918 0.000 0.861 3044 Q CA -0.067 55.401 55.803 -0.558 0.000 0.949 3044 Q CB 0.552 29.148 28.738 -0.236 0.000 1.115 3044 Q HN 0.095 nan 8.270 nan 0.000 0.507 3045 D N 0.183 120.239 120.400 -0.573 0.000 2.316 3045 D HA 0.080 4.720 4.640 -0.000 0.000 0.245 3045 D C -1.027 175.076 176.300 -0.330 0.000 1.171 3045 D CA -0.328 53.436 54.000 -0.393 0.000 0.856 3045 D CB 0.306 41.018 40.800 -0.147 0.000 1.090 3045 D HN -0.114 nan 8.370 nan 0.000 0.476 3046 F N 2.633 122.598 119.950 0.024 0.000 2.627 3046 F HA 0.260 4.787 4.527 -0.000 0.000 0.329 3046 F C 0.779 176.593 175.800 0.023 0.000 1.378 3046 F CA -0.781 57.233 58.000 0.023 0.000 1.134 3046 F CB -0.073 38.940 39.000 0.022 0.000 1.229 3046 F HN 0.061 nan 8.300 nan 0.000 0.537 3047 T N 0.091 114.744 114.554 0.165 0.000 2.729 3047 T HA 0.495 4.845 4.350 -0.000 0.000 0.298 3047 T C -0.339 174.428 174.700 0.112 0.000 1.013 3047 T CA -0.346 61.822 62.100 0.113 0.000 0.957 3047 T CB 1.370 70.281 68.868 0.072 0.000 1.130 3047 T HN 0.368 nan 8.240 nan 0.000 0.526 3048 Q N -0.186 119.667 119.800 0.088 0.000 2.646 3048 Q HA 0.270 4.610 4.340 -0.000 0.000 0.260 3048 Q C -2.357 173.689 176.000 0.076 0.000 0.975 3048 Q CA -0.399 55.456 55.803 0.087 0.000 0.936 3048 Q CB 1.802 30.586 28.738 0.077 0.000 1.591 3048 Q HN 0.593 nan 8.270 nan 0.000 0.412 3049 D N 3.213 123.671 120.400 0.097 0.000 2.823 3049 D HA 0.256 4.896 4.640 -0.000 0.000 0.255 3049 D C -2.173 174.190 176.300 0.105 0.000 1.257 3049 D CA -1.289 52.751 54.000 0.068 0.000 0.803 3049 D CB 1.384 42.203 40.800 0.033 0.000 1.384 3049 D HN 0.212 nan 8.370 nan 0.000 0.541 3050 P HA -0.027 nan 4.420 nan 0.000 0.216 3050 P C 1.575 178.945 177.300 0.116 0.000 1.150 3050 P CA 1.058 64.274 63.100 0.194 0.000 0.837 3050 P CB 0.319 32.092 31.700 0.121 0.000 0.786 3051 G N 1.171 109.976 108.800 0.007 0.000 2.606 3051 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.221 3051 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.221 3051 G C 1.407 176.192 174.900 -0.191 0.000 1.152 3051 G CA 1.360 46.424 45.100 -0.061 0.000 0.765 3051 G HN 0.312 nan 8.290 nan 0.000 0.595 3052 K N -0.352 119.793 120.400 -0.425 0.000 2.144 3052 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 3052 K C 2.155 178.308 176.600 -0.746 0.000 1.047 3052 K CA 1.790 57.622 56.287 -0.759 0.000 0.927 3052 K CB -0.350 31.321 32.500 -1.381 0.000 0.716 3052 K HN 0.545 nan 8.250 nan 0.000 0.454 3053 F N 0.306 120.258 119.950 0.005 0.000 2.490 3053 F HA 0.025 4.552 4.527 -0.000 0.000 0.280 3053 F C 1.659 177.460 175.800 0.003 0.000 1.030 3053 F CA 0.156 58.159 58.000 0.004 0.000 1.367 3053 F CB -0.585 38.418 39.000 0.004 0.000 1.131 3053 F HN -0.168 nan 8.300 nan 0.000 0.632 3054 T N -0.563 114.090 114.554 0.164 0.000 3.598 3054 T HA 0.460 4.810 4.350 -0.000 0.000 0.343 3054 T C -0.065 174.660 174.700 0.041 0.000 1.697 3054 T CA -0.144 62.013 62.100 0.094 0.000 1.247 3054 T CB 0.055 68.975 68.868 0.088 0.000 1.210 3054 T HN 0.474 nan 8.240 nan 0.000 0.820 3055 E N 1.028 121.241 120.200 0.022 0.000 3.596 3055 E HA -0.044 4.306 4.350 -0.000 0.000 0.393 3055 E C -2.530 174.057 176.600 -0.021 0.000 0.766 3055 E CA -0.110 56.290 56.400 0.001 0.000 1.384 3055 E CB -0.478 29.221 29.700 -0.001 0.000 1.597 3055 E HN 0.547 nan 8.360 nan 0.000 0.369 3056 P HA 0.102 nan 4.420 nan 0.000 0.235 3056 P C -0.078 177.208 177.300 -0.025 0.000 1.725 3056 P CA 0.107 63.182 63.100 -0.042 0.000 0.894 3056 P CB -0.116 31.555 31.700 -0.047 0.000 1.704 3057 V N -1.340 118.564 119.914 -0.018 0.000 2.427 3057 V HA 0.470 4.590 4.120 -0.000 0.000 0.286 3057 V C 0.377 176.462 176.094 -0.014 0.000 1.034 3057 V CA -1.271 61.022 62.300 -0.011 0.000 0.893 3057 V CB 1.320 33.139 31.823 -0.006 0.000 0.982 3057 V HN 0.157 nan 8.190 nan 0.000 0.452 3058 K N 2.407 122.800 120.400 -0.012 0.000 2.202 3058 K HA 0.450 4.770 4.320 -0.000 0.000 0.264 3058 K C -0.730 175.865 176.600 -0.009 0.000 1.010 3058 K CA -0.171 56.109 56.287 -0.012 0.000 0.940 3058 K CB 0.558 33.051 32.500 -0.011 0.000 0.983 3058 K HN 0.747 nan 8.250 nan 0.000 0.475 3059 D N 0.875 121.270 120.400 -0.008 0.000 4.494 3059 D HA -0.120 4.520 4.640 -0.000 0.000 0.243 3059 D C -0.777 175.519 176.300 -0.006 0.000 1.082 3059 D CA 0.576 54.572 54.000 -0.006 0.000 1.170 3059 D CB -0.902 39.895 40.800 -0.004 0.000 0.792 3059 D HN 0.612 nan 8.370 nan 0.000 0.376 3060 I N 1.804 122.371 120.570 -0.006 0.000 2.845 3060 I HA -0.127 4.043 4.170 -0.000 0.000 0.290 3060 I C 1.380 177.495 176.117 -0.003 0.000 1.202 3060 I CA 0.821 62.118 61.300 -0.006 0.000 1.406 3060 I CB 0.130 38.127 38.000 -0.006 0.000 1.383 3060 I HN 0.211 nan 8.210 nan 0.000 0.549 3061 M N 6.613 126.212 119.600 -0.003 0.000 2.201 3061 M HA 0.106 4.586 4.480 -0.000 0.000 0.345 3061 M C 0.951 177.251 176.300 0.000 0.000 1.352 3061 M CA -0.316 54.983 55.300 -0.001 0.000 1.218 3061 M CB 1.172 33.772 32.600 0.001 0.000 1.512 3061 M HN 0.506 nan 8.290 nan 0.000 0.447 3062 V N 2.035 121.950 119.914 0.000 0.000 2.759 3062 V HA -0.140 3.980 4.120 -0.000 0.000 0.256 3062 V C 0.919 177.014 176.094 0.001 0.000 1.080 3062 V CA 0.725 63.026 62.300 0.001 0.000 1.101 3062 V CB -0.912 30.911 31.823 0.000 0.000 0.698 3062 V HN 0.776 nan 8.190 nan 0.000 0.477 3063 K N 1.744 122.145 120.400 0.002 0.000 5.073 3063 K HA -0.222 4.098 4.320 -0.000 0.000 0.322 3063 K C 0.845 177.447 176.600 0.002 0.000 0.716 3063 K CA 1.132 57.420 56.287 0.002 0.000 0.891 3063 K CB -1.228 31.274 32.500 0.003 0.000 2.014 3063 K HN 0.932 nan 8.250 nan 0.000 0.363 3064 S N -1.622 114.080 115.700 0.002 0.000 2.210 3064 S HA 0.049 4.519 4.470 -0.000 0.000 0.182 3064 S C -0.061 174.540 174.600 0.001 0.000 0.786 3064 S CA -0.551 57.650 58.200 0.002 0.000 1.744 3064 S CB -0.074 63.127 63.200 0.002 0.000 1.206 3064 S HN 0.086 nan 8.310 nan 0.000 0.528 3065 L N 1.819 123.043 121.223 0.001 0.000 2.331 3065 L HA 0.672 5.012 4.340 -0.000 0.000 0.268 3065 L C -1.489 175.381 176.870 0.001 0.000 1.015 3065 L CA -2.007 52.834 54.840 0.001 0.000 0.807 3065 L CB 0.047 42.107 42.059 0.001 0.000 1.293 3065 L HN -0.174 nan 8.230 nan 0.000 0.451 3066 P HA -0.166 nan 4.420 nan 0.000 0.216 3066 P C 0.588 177.889 177.300 0.001 0.000 1.153 3066 P CA 2.085 65.185 63.100 0.001 0.000 0.858 3066 P CB 0.244 31.945 31.700 0.001 0.000 0.789 3067 A N -4.739 118.082 122.820 0.001 0.000 3.595 3067 A HA -0.165 4.155 4.320 -0.000 0.000 0.236 3067 A C 0.757 178.342 177.584 0.001 0.000 1.044 3067 A CA 1.117 53.155 52.037 0.002 0.000 1.645 3067 A CB -1.918 17.083 19.000 0.002 0.000 0.926 3067 A HN 0.210 nan 8.150 nan 0.000 0.816 3068 L N -2.834 118.389 121.223 0.001 0.000 3.189 3068 L HA 0.504 4.844 4.340 -0.000 0.000 0.223 3068 L C 0.796 177.667 176.870 0.001 0.000 1.955 3068 L CA -0.099 54.742 54.840 0.001 0.000 2.201 3068 L CB -0.086 41.974 42.059 0.001 0.000 2.141 3068 L HN 0.610 nan 8.230 nan 0.000 0.585 3069 N N 0.000 118.700 118.700 0.001 0.000 0.000 3069 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 3069 N CA 0.000 53.050 53.050 0.001 0.000 0.000 3069 N CB 0.000 38.487 38.487 0.001 0.000 0.000 3069 N HN 0.000 nan 8.380 nan 0.000 0.000