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 2bhi_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLVPLF YKTcPAGKNL cYKMFMVATP KVPVKRGcID VcPKSSLLVK DATA SEQUENCE YVccNTDRcN 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.887 176.870 0.029 0.000 1.165 1 L CA 0.000 54.852 54.840 0.019 0.000 0.813 1 L CB 0.000 42.072 42.059 0.023 0.000 0.961 2 K N 3.869 124.277 120.400 0.014 0.000 2.221 2 K HA 0.807 5.125 4.320 -0.003 0.000 0.258 2 K C -1.380 175.227 176.600 0.013 0.000 0.944 2 K CA -0.642 55.664 56.287 0.033 0.000 0.823 2 K CB 1.806 34.297 32.500 -0.014 0.000 1.113 2 K HN 0.563 nan 8.250 nan 0.000 0.431 3 c N 1.754 120.386 118.600 0.054 0.000 2.634 3 c HA 0.375 4.943 4.570 -0.003 0.000 0.313 3 c C 0.001 174.132 174.090 0.068 0.000 1.198 3 c CA -1.239 55.105 56.329 0.025 0.000 1.605 3 c CB 1.164 43.675 42.510 0.003 0.000 2.196 3 c HN 0.789 nan 8.230 nan 0.000 0.486 4 N N 1.615 120.332 118.700 0.029 0.000 2.482 4 N HA 0.263 5.001 4.740 -0.003 0.000 0.260 4 N C -0.169 175.356 175.510 0.024 0.000 1.236 4 N CA 0.185 53.277 53.050 0.069 0.000 0.938 4 N CB 0.666 39.166 38.487 0.022 0.000 1.128 4 N HN 0.595 nan 8.380 nan 0.000 0.448 5 K N 0.685 121.130 120.400 0.074 0.000 2.177 5 K HA 0.213 4.531 4.320 -0.003 0.000 0.238 5 K C 1.252 177.861 176.600 0.015 0.000 1.015 5 K CA -0.858 55.449 56.287 0.032 0.000 0.922 5 K CB 0.917 33.463 32.500 0.077 0.000 1.127 5 K HN 0.147 nan 8.250 nan 0.000 0.469 6 L N 1.187 122.402 121.223 -0.013 0.000 2.030 6 L HA -0.179 4.159 4.340 -0.003 0.000 0.222 6 L C 0.400 177.280 176.870 0.016 0.000 1.082 6 L CA 1.907 56.733 54.840 -0.023 0.000 0.785 6 L CB -0.087 41.959 42.059 -0.020 0.000 0.895 6 L HN 0.324 nan 8.230 nan 0.000 0.439 7 V N 2.481 122.449 119.914 0.089 0.000 2.304 7 V HA 0.198 4.316 4.120 -0.003 0.000 0.262 7 V C -1.413 174.766 176.094 0.142 0.000 1.061 7 V CA -0.796 61.582 62.300 0.130 0.000 0.872 7 V CB 0.485 32.452 31.823 0.240 0.000 1.077 7 V HN 0.312 nan 8.190 nan 0.000 0.480 8 P HA -0.134 nan 4.420 nan 0.000 0.249 8 P C 1.132 178.432 177.300 -0.001 0.000 1.227 8 P CA 0.530 63.652 63.100 0.037 0.000 0.753 8 P CB 0.421 32.124 31.700 0.004 0.000 0.966 9 L N -1.556 119.603 121.223 -0.107 0.000 2.418 9 L HA 0.274 4.612 4.340 -0.003 0.000 0.218 9 L C 0.581 177.144 176.870 -0.510 0.000 1.125 9 L CA 0.766 55.393 54.840 -0.355 0.000 0.835 9 L CB -0.367 41.339 42.059 -0.588 0.000 0.953 9 L HN -0.257 nan 8.230 nan 0.000 0.454 10 F N -1.379 118.606 119.950 0.059 0.000 2.556 10 F HA 0.574 5.098 4.527 -0.004 0.000 0.327 10 F C -0.263 175.591 175.800 0.091 0.000 1.059 10 F CA -0.884 57.102 58.000 -0.023 0.000 0.953 10 F CB 1.295 40.246 39.000 -0.082 0.000 1.227 10 F HN -0.075 nan 8.300 nan 0.000 0.478 11 Y N -0.803 119.598 120.300 0.168 0.000 2.705 11 Y HA 0.779 5.329 4.550 -0.001 0.000 0.332 11 Y C -1.586 174.351 175.900 0.062 0.000 1.221 11 Y CA -1.983 56.162 58.100 0.075 0.000 1.059 11 Y CB 1.469 39.948 38.460 0.031 0.000 1.298 11 Y HN 0.591 nan 8.280 nan 0.000 0.459 12 K N -0.910 119.633 120.400 0.239 0.000 2.533 12 K HA 0.722 5.040 4.320 -0.003 0.000 0.272 12 K C -1.674 175.018 176.600 0.153 0.000 0.985 12 K CA -1.004 55.361 56.287 0.130 0.000 0.876 12 K CB 2.036 34.569 32.500 0.055 0.000 1.452 12 K HN 0.611 nan 8.250 nan 0.000 0.439 13 T N 1.266 115.884 114.554 0.106 0.000 2.806 13 T HA 0.243 4.591 4.350 -0.003 0.000 0.290 13 T C -0.069 174.666 174.700 0.059 0.000 0.966 13 T CA -0.522 61.628 62.100 0.084 0.000 1.060 13 T CB 0.270 69.179 68.868 0.069 0.000 0.927 13 T HN 0.555 nan 8.240 nan 0.000 0.485 14 c N 6.388 125.020 118.600 0.054 0.000 2.662 14 c HA 0.308 4.876 4.570 -0.003 0.000 0.420 14 c C -0.893 173.220 174.090 0.038 0.000 1.314 14 c CA -1.106 55.251 56.329 0.047 0.000 1.963 14 c CB -0.597 41.942 42.510 0.048 0.000 2.686 14 c HN 0.702 nan 8.230 nan 0.000 0.609 15 P HA 0.310 nan 4.420 nan 0.000 0.276 15 P C -0.649 176.666 177.300 0.025 0.000 1.261 15 P CA -0.150 62.967 63.100 0.027 0.000 0.800 15 P CB 0.492 32.207 31.700 0.026 0.000 1.066 16 A N -0.045 122.787 122.820 0.019 0.000 2.540 16 A HA 0.386 4.705 4.320 -0.003 0.000 0.239 16 A C 1.438 179.032 177.584 0.016 0.000 1.061 16 A CA 0.906 52.953 52.037 0.016 0.000 0.758 16 A CB -1.507 17.501 19.000 0.013 0.000 0.991 16 A HN 0.938 nan 8.150 nan 0.000 0.502 17 G N 1.606 110.415 108.800 0.015 0.000 2.241 17 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.244 17 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.244 17 G C 0.260 175.170 174.900 0.017 0.000 0.998 17 G CA 0.549 45.657 45.100 0.013 0.000 0.621 17 G HN 0.828 nan 8.290 nan 0.000 0.519 18 K N 1.337 121.752 120.400 0.025 0.000 2.296 18 K HA 0.367 4.685 4.320 -0.003 0.000 0.257 18 K C -0.157 176.467 176.600 0.039 0.000 1.088 18 K CA -0.567 55.741 56.287 0.036 0.000 0.980 18 K CB 0.433 32.963 32.500 0.050 0.000 1.430 18 K HN 0.151 nan 8.250 nan 0.000 0.441 19 N N 2.634 121.353 118.700 0.033 0.000 2.321 19 N HA 0.103 4.841 4.740 -0.003 0.000 0.242 19 N C -0.815 174.718 175.510 0.038 0.000 1.141 19 N CA -0.087 52.981 53.050 0.031 0.000 0.864 19 N CB 0.402 38.902 38.487 0.021 0.000 1.100 19 N HN 0.261 nan 8.380 nan 0.000 0.510 20 L N 0.145 121.401 121.223 0.055 0.000 2.409 20 L HA 0.448 4.787 4.340 -0.003 0.000 0.262 20 L C -0.637 176.296 176.870 0.105 0.000 0.992 20 L CA -0.675 54.207 54.840 0.070 0.000 0.817 20 L CB 2.023 44.124 42.059 0.069 0.000 1.350 20 L HN -0.008 nan 8.230 nan 0.000 0.411 21 c N 1.887 120.546 118.600 0.099 0.000 2.358 21 c HA 0.865 5.433 4.570 -0.003 0.000 0.354 21 c C -0.617 173.578 174.090 0.175 0.000 1.183 21 c CA -0.625 55.757 56.329 0.089 0.000 2.150 21 c CB 1.087 43.611 42.510 0.024 0.000 2.361 21 c HN 0.747 nan 8.230 nan 0.000 0.535 22 Y N -0.229 120.107 120.300 0.060 0.000 2.638 22 Y HA 0.757 5.306 4.550 -0.003 0.000 0.335 22 Y C -1.196 174.748 175.900 0.073 0.000 1.155 22 Y CA -1.282 56.874 58.100 0.092 0.000 1.046 22 Y CB 0.989 39.526 38.460 0.128 0.000 1.303 22 Y HN 0.740 nan 8.280 nan 0.000 0.460 23 K N 3.126 123.638 120.400 0.187 0.000 2.498 23 K HA 0.632 4.950 4.320 -0.003 0.000 0.254 23 K C -1.851 174.836 176.600 0.146 0.000 0.933 23 K CA -1.048 55.221 56.287 -0.031 0.000 0.806 23 K CB 2.925 35.332 32.500 -0.154 0.000 1.301 23 K HN 0.947 nan 8.250 nan 0.000 0.432 24 M N 3.713 123.284 119.600 -0.049 0.000 2.311 24 M HA 0.456 4.934 4.480 -0.003 0.000 0.325 24 M C -1.970 174.120 176.300 -0.350 0.000 1.061 24 M CA -0.680 54.510 55.300 -0.184 0.000 0.957 24 M CB 0.966 33.474 32.600 -0.153 0.000 1.646 24 M HN 0.737 nan 8.290 nan 0.000 0.434 25 F N 4.234 124.093 119.950 -0.153 0.000 2.508 25 F HA 0.580 5.106 4.527 -0.002 0.000 0.325 25 F C -0.188 175.540 175.800 -0.121 0.000 1.090 25 F CA -0.547 57.396 58.000 -0.095 0.000 0.945 25 F CB 1.997 40.962 39.000 -0.058 0.000 1.156 25 F HN 0.487 nan 8.300 nan 0.000 0.463 26 M N 2.901 122.561 119.600 0.100 0.000 2.364 26 M HA 0.238 4.716 4.480 -0.003 0.000 0.334 26 M C 1.055 177.391 176.300 0.060 0.000 1.107 26 M CA -0.772 54.551 55.300 0.038 0.000 0.988 26 M CB 2.122 34.726 32.600 0.008 0.000 1.673 26 M HN 0.652 nan 8.290 nan 0.000 0.441 27 V N 0.575 120.510 119.914 0.034 0.000 2.469 27 V HA -0.186 3.932 4.120 -0.003 0.000 0.251 27 V C 1.845 177.953 176.094 0.024 0.000 1.064 27 V CA 2.245 64.560 62.300 0.025 0.000 1.066 27 V CB -1.379 30.450 31.823 0.010 0.000 0.667 27 V HN 0.984 nan 8.190 nan 0.000 0.461 28 A N -0.014 122.820 122.820 0.022 0.000 2.067 28 A HA 0.043 4.361 4.320 -0.003 0.000 0.219 28 A C 1.515 179.114 177.584 0.025 0.000 1.158 28 A CA 1.535 53.583 52.037 0.019 0.000 0.661 28 A CB -0.729 18.280 19.000 0.015 0.000 0.801 28 A HN 0.610 nan 8.150 nan 0.000 0.452 29 T N 1.614 116.190 114.554 0.038 0.000 2.767 29 T HA 0.404 4.752 4.350 -0.003 0.000 0.284 29 T C -1.444 173.299 174.700 0.071 0.000 0.973 29 T CA -1.091 61.037 62.100 0.047 0.000 0.996 29 T CB 1.678 70.572 68.868 0.043 0.000 0.927 29 T HN 0.237 nan 8.240 nan 0.000 0.456 30 P HA -0.253 nan 4.420 nan 0.000 0.230 30 P C 0.513 177.871 177.300 0.096 0.000 0.895 30 P CA 1.664 64.801 63.100 0.061 0.000 1.085 30 P CB 0.302 32.031 31.700 0.048 0.000 0.664 31 K N -1.057 119.415 120.400 0.120 0.000 2.501 31 K HA 0.358 4.676 4.320 -0.003 0.000 0.204 31 K C 0.134 176.907 176.600 0.288 0.000 1.067 31 K CA -0.277 56.118 56.287 0.180 0.000 1.060 31 K CB 0.206 32.764 32.500 0.095 0.000 0.873 31 K HN 0.183 nan 8.250 nan 0.000 0.540 32 V N -0.797 119.235 119.914 0.197 0.000 2.513 32 V HA 0.560 4.678 4.120 -0.003 0.000 0.299 32 V C -2.939 173.103 176.094 -0.087 0.000 1.035 32 V CA -2.740 59.605 62.300 0.075 0.000 0.889 32 V CB 1.286 33.124 31.823 0.025 0.000 0.988 32 V HN -0.083 nan 8.190 nan 0.000 0.440 33 P HA 0.237 nan 4.420 nan 0.000 0.271 33 P C 0.709 177.848 177.300 -0.269 0.000 1.218 33 P CA -0.152 62.576 63.100 -0.620 0.000 0.780 33 P CB 1.081 32.393 31.700 -0.646 0.000 0.901 34 V N -0.938 118.848 119.914 -0.213 0.000 3.621 34 V HA 0.342 4.460 4.120 -0.003 0.000 0.285 34 V C 0.479 176.529 176.094 -0.073 0.000 1.346 34 V CA 0.634 62.873 62.300 -0.101 0.000 1.104 34 V CB -0.944 30.843 31.823 -0.060 0.000 0.913 34 V HN 0.428 nan 8.190 nan 0.000 0.432 35 K N 0.641 120.982 120.400 -0.099 0.000 2.572 35 K HA 0.647 4.965 4.320 -0.003 0.000 0.263 35 K C -1.461 175.064 176.600 -0.125 0.000 0.932 35 K CA -0.611 55.660 56.287 -0.026 0.000 0.838 35 K CB 2.333 34.906 32.500 0.122 0.000 1.366 35 K HN 0.322 nan 8.250 nan 0.000 0.425 36 R N 1.282 121.641 120.500 -0.236 0.000 2.604 36 R HA 0.670 5.008 4.340 -0.003 0.000 0.270 36 R C -0.737 175.241 176.300 -0.536 0.000 1.052 36 R CA -0.974 54.819 56.100 -0.512 0.000 0.902 36 R CB 2.228 32.359 30.300 -0.283 0.000 1.233 36 R HN 0.848 nan 8.270 nan 0.000 0.455 37 G N 0.591 108.886 108.800 -0.842 0.000 2.356 37 G HA2 0.307 4.265 3.960 -0.003 0.000 0.281 37 G HA3 0.307 4.265 3.960 -0.003 0.000 0.281 37 G C -1.382 173.416 174.900 -0.170 0.000 1.246 37 G CA -0.530 44.364 45.100 -0.344 0.000 0.889 37 G HN 0.597 nan 8.290 nan 0.000 0.486 38 c N -0.383 118.277 118.600 0.101 0.000 2.399 38 c HA 0.946 5.514 4.570 -0.003 0.000 0.348 38 c C 0.159 174.424 174.090 0.291 0.000 1.183 38 c CA -0.184 56.245 56.329 0.167 0.000 2.023 38 c CB 0.588 43.158 42.510 0.100 0.000 2.361 38 c HN 0.793 nan 8.230 nan 0.000 0.521 39 I N 0.693 121.389 120.570 0.210 0.000 2.947 39 I HA 0.263 4.431 4.170 -0.003 0.000 0.301 39 I C -0.160 175.987 176.117 0.049 0.000 1.453 39 I CA -0.277 61.090 61.300 0.112 0.000 0.984 39 I CB 1.998 40.023 38.000 0.042 0.000 1.333 39 I HN 0.843 nan 8.210 nan 0.000 0.475 40 D N 3.558 123.960 120.400 0.003 0.000 2.201 40 D HA 0.045 4.683 4.640 -0.003 0.000 0.209 40 D C 0.150 176.438 176.300 -0.020 0.000 0.961 40 D CA 0.918 54.916 54.000 -0.003 0.000 0.861 40 D CB 0.244 41.038 40.800 -0.009 0.000 0.997 40 D HN 0.135 nan 8.370 nan 0.000 0.486 41 V N 0.934 120.817 119.914 -0.052 0.000 2.604 41 V HA 0.201 4.319 4.120 -0.003 0.000 0.305 41 V C 0.066 176.091 176.094 -0.115 0.000 1.043 41 V CA -1.443 60.817 62.300 -0.068 0.000 0.888 41 V CB 1.953 33.733 31.823 -0.073 0.000 0.995 41 V HN 0.348 nan 8.190 nan 0.000 0.429 42 c N 7.687 126.231 118.600 -0.095 0.000 2.633 42 c HA 0.328 4.897 4.570 -0.003 0.000 0.415 42 c C -1.518 172.424 174.090 -0.246 0.000 1.393 42 c CA -0.646 55.601 56.329 -0.137 0.000 1.700 42 c CB -0.226 42.251 42.510 -0.054 0.000 2.541 42 c HN 0.773 nan 8.230 nan 0.000 0.603 43 P HA 0.229 nan 4.420 nan 0.000 0.274 43 P C -0.966 176.086 177.300 -0.413 0.000 1.260 43 P CA -0.129 62.598 63.100 -0.622 0.000 0.793 43 P CB 0.416 31.319 31.700 -1.328 0.000 1.048 44 K N 0.313 120.570 120.400 -0.238 0.000 2.174 44 K HA 0.396 4.714 4.320 -0.003 0.000 0.275 44 K C -0.103 176.579 176.600 0.136 0.000 1.015 44 K CA -0.363 55.900 56.287 -0.040 0.000 0.933 44 K CB 0.654 33.145 32.500 -0.015 0.000 1.025 44 K HN 0.310 nan 8.250 nan 0.000 0.463 45 S N 1.080 116.888 115.700 0.179 0.000 2.562 45 S HA 0.204 4.672 4.470 -0.003 0.000 0.275 45 S C -0.045 174.632 174.600 0.128 0.000 1.281 45 S CA -0.490 57.847 58.200 0.229 0.000 1.045 45 S CB 1.443 64.748 63.200 0.175 0.000 0.962 45 S HN 0.615 nan 8.310 nan 0.000 0.503 46 S N 1.380 117.147 115.700 0.111 0.000 2.894 46 S HA 0.507 4.975 4.470 -0.003 0.000 0.298 46 S C 1.038 175.665 174.600 0.045 0.000 1.054 46 S CA -0.763 57.477 58.200 0.068 0.000 0.903 46 S CB 0.122 63.363 63.200 0.069 0.000 1.356 46 S HN 0.658 nan 8.310 nan 0.000 0.626 47 L N 0.575 121.818 121.223 0.032 0.000 2.056 47 L HA 0.055 4.393 4.340 -0.003 0.000 0.207 47 L C 1.094 177.974 176.870 0.017 0.000 1.078 47 L CA 1.202 56.055 54.840 0.021 0.000 0.749 47 L CB -0.206 41.863 42.059 0.017 0.000 0.901 47 L HN 0.532 nan 8.230 nan 0.000 0.433 48 L N -1.206 120.029 121.223 0.019 0.000 2.590 48 L HA 0.216 4.554 4.340 -0.003 0.000 0.227 48 L C 0.120 176.993 176.870 0.005 0.000 1.099 48 L CA 0.458 55.306 54.840 0.013 0.000 0.872 48 L CB 0.341 42.408 42.059 0.013 0.000 1.088 48 L HN -0.119 nan 8.230 nan 0.000 0.479 49 V N -0.378 119.538 119.914 0.003 0.000 2.638 49 V HA 0.489 4.607 4.120 -0.003 0.000 0.306 49 V C -0.476 175.587 176.094 -0.051 0.000 1.052 49 V CA -0.938 61.332 62.300 -0.051 0.000 0.885 49 V CB 2.323 34.098 31.823 -0.081 0.000 0.999 49 V HN 0.001 nan 8.190 nan 0.000 0.424 50 K N 3.287 123.634 120.400 -0.088 0.000 2.324 50 K HA 0.750 5.069 4.320 -0.003 0.000 0.253 50 K C -1.607 174.957 176.600 -0.060 0.000 0.932 50 K CA -0.447 55.844 56.287 0.007 0.000 0.799 50 K CB 1.898 34.434 32.500 0.060 0.000 1.154 50 K HN 0.571 nan 8.250 nan 0.000 0.425 51 Y N 0.177 120.574 120.300 0.162 0.000 2.446 51 Y HA 0.571 5.120 4.550 -0.003 0.000 0.345 51 Y C -0.483 175.530 175.900 0.188 0.000 0.984 51 Y CA -1.133 57.077 58.100 0.182 0.000 1.058 51 Y CB 1.846 40.357 38.460 0.086 0.000 1.220 51 Y HN 0.116 nan 8.280 nan 0.000 0.455 52 V N 2.703 122.854 119.914 0.395 0.000 2.444 52 V HA 0.422 4.541 4.120 -0.003 0.000 0.294 52 V C -0.723 175.530 176.094 0.265 0.000 1.022 52 V CA -0.831 61.639 62.300 0.282 0.000 0.850 52 V CB 1.229 33.219 31.823 0.280 0.000 0.992 52 V HN 0.879 nan 8.190 nan 0.000 0.426 53 c N 4.570 123.285 118.600 0.192 0.000 2.456 53 c HA 0.885 5.453 4.570 -0.003 0.000 0.325 53 c C 0.313 174.470 174.090 0.111 0.000 1.217 53 c CA -0.829 55.599 56.329 0.165 0.000 1.687 53 c CB 0.518 43.101 42.510 0.122 0.000 2.270 53 c HN 1.112 nan 8.230 nan 0.000 0.499 54 c N 2.284 120.942 118.600 0.097 0.000 3.173 54 c HA 0.711 5.279 4.570 -0.003 0.000 0.310 54 c C 0.070 174.190 174.090 0.051 0.000 1.306 54 c CA -0.618 55.749 56.329 0.063 0.000 1.426 54 c CB 1.594 44.137 42.510 0.055 0.000 1.800 54 c HN 0.872 nan 8.230 nan 0.000 0.470 55 N N -0.130 118.591 118.700 0.034 0.000 2.275 55 N HA 0.193 4.932 4.740 -0.003 0.000 0.236 55 N C -0.114 175.405 175.510 0.015 0.000 1.154 55 N CA 0.155 53.221 53.050 0.027 0.000 0.866 55 N CB 0.122 38.623 38.487 0.023 0.000 1.093 55 N HN 1.017 nan 8.380 nan 0.000 0.515 56 T N -3.066 111.493 114.554 0.009 0.000 2.924 56 T HA 0.338 4.686 4.350 -0.003 0.000 0.291 56 T C -0.519 174.172 174.700 -0.016 0.000 1.045 56 T CA -0.835 61.263 62.100 -0.004 0.000 1.015 56 T CB 1.598 70.462 68.868 -0.007 0.000 1.103 56 T HN -0.075 nan 8.240 nan 0.000 0.496 57 D N 1.923 122.305 120.400 -0.031 0.000 2.531 57 D HA 0.020 4.658 4.640 -0.003 0.000 0.239 57 D C 0.659 176.910 176.300 -0.081 0.000 1.144 57 D CA 0.635 54.600 54.000 -0.058 0.000 0.869 57 D CB 0.248 41.001 40.800 -0.078 0.000 1.160 57 D HN 0.639 nan 8.370 nan 0.000 0.484 58 R N 0.966 121.413 120.500 -0.087 0.000 3.416 58 R HA -0.213 4.125 4.340 -0.003 0.000 0.263 58 R C 1.185 177.452 176.300 -0.056 0.000 1.053 58 R CA 0.578 56.622 56.100 -0.093 0.000 0.705 58 R CB -2.663 27.528 30.300 -0.182 0.000 1.124 58 R HN 0.679 nan 8.270 nan 0.000 0.444 59 c N -1.268 117.314 118.600 -0.030 0.000 2.594 59 c HA 0.102 4.670 4.570 -0.003 0.000 0.265 59 c C 1.343 175.437 174.090 0.005 0.000 1.351 59 c CA -0.199 56.125 56.329 -0.009 0.000 1.744 59 c CB -0.783 41.730 42.510 0.004 0.000 1.890 59 c HN 0.595 nan 8.230 nan 0.000 0.551 60 N N 0.000 118.696 118.700 -0.007 0.000 1.763 60 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 60 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 60 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 60 N HN 0.000 nan 8.380 nan 0.000 0.667