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 2rhk_1_D DATA FIRST_RESID 58 DATA SEQUENCE SHMSGEKTVV CKHWLRGLCK KGDQCEFLHE YDMTKMSECY FYSKFGECSN DATA SEQUENCE KECPFLHIDP 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 58 S HA 0.000 nan 4.470 nan 0.000 0.327 58 S C 0.000 174.530 174.600 -0.117 0.000 1.055 58 S CA 0.000 58.155 58.200 -0.074 0.000 1.107 58 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 59 H N 2.102 121.165 119.070 -0.012 0.000 2.512 59 H HA 0.223 4.785 4.556 0.011 0.000 0.279 59 H C 0.348 175.666 175.328 -0.016 0.000 0.999 59 H CA 0.819 56.859 56.048 -0.013 0.000 1.283 59 H CB 0.198 29.953 29.762 -0.012 0.000 1.421 59 H HN 0.365 nan 8.280 nan 0.000 0.554 60 M N 0.490 120.142 119.600 0.086 0.000 2.318 60 M HA 0.093 4.580 4.480 0.011 0.000 0.347 60 M C 1.730 178.036 176.300 0.009 0.000 1.175 60 M CA -0.196 55.126 55.300 0.038 0.000 1.075 60 M CB 1.583 34.197 32.600 0.023 0.000 1.614 60 M HN 0.017 nan 8.290 nan 0.000 0.456 61 S N 1.441 117.141 115.700 -0.001 0.000 2.368 61 S HA 0.098 4.574 4.470 0.011 0.000 0.224 61 S C 0.879 175.470 174.600 -0.015 0.000 1.029 61 S CA 0.773 58.967 58.200 -0.011 0.000 0.988 61 S CB -0.186 63.006 63.200 -0.013 0.000 0.838 61 S HN 0.871 nan 8.310 nan 0.000 0.462 62 G N 0.305 109.094 108.800 -0.018 0.000 2.727 62 G HA2 0.594 4.560 3.960 0.011 0.000 0.289 62 G HA3 0.594 4.560 3.960 0.011 0.000 0.289 62 G C -1.902 172.984 174.900 -0.023 0.000 1.418 62 G CA -0.792 44.295 45.100 -0.021 0.000 0.818 62 G HN 0.469 nan 8.290 nan 0.000 0.486 63 E N -0.448 119.738 120.200 -0.024 0.000 2.343 63 E HA 0.569 4.925 4.350 0.011 0.000 0.270 63 E C -0.945 175.636 176.600 -0.032 0.000 0.895 63 E CA -0.962 55.423 56.400 -0.025 0.000 0.767 63 E CB 2.368 32.060 29.700 -0.014 0.000 1.248 63 E HN 0.286 nan 8.360 nan 0.000 0.440 64 K N 0.491 120.870 120.400 -0.036 0.000 2.202 64 K HA 0.177 4.503 4.320 0.011 0.000 0.264 64 K C 0.584 177.185 176.600 0.002 0.000 1.010 64 K CA 0.418 56.685 56.287 -0.033 0.000 0.940 64 K CB 1.059 33.537 32.500 -0.037 0.000 0.983 64 K HN 0.776 nan 8.250 nan 0.000 0.475 65 T N -3.075 111.498 114.554 0.032 0.000 2.959 65 T HA 0.162 4.518 4.350 0.011 0.000 0.254 65 T C 0.284 175.041 174.700 0.095 0.000 1.003 65 T CA -0.263 61.867 62.100 0.051 0.000 0.950 65 T CB 0.397 69.293 68.868 0.047 0.000 1.090 65 T HN 0.195 nan 8.240 nan 0.000 0.503 66 V N 2.304 122.329 119.914 0.184 0.000 2.656 66 V HA 0.540 4.666 4.120 0.011 0.000 0.307 66 V C 0.001 176.249 176.094 0.257 0.000 1.051 66 V CA -1.241 61.196 62.300 0.229 0.000 0.893 66 V CB 2.118 34.130 31.823 0.315 0.000 0.999 66 V HN 0.199 nan 8.190 nan 0.000 0.426 67 V N 2.613 122.612 119.914 0.142 0.000 2.740 67 V HA 0.027 4.154 4.120 0.011 0.000 0.303 67 V C 0.723 176.916 176.094 0.165 0.000 1.054 67 V CA -0.156 62.237 62.300 0.154 0.000 1.106 67 V CB 1.190 33.075 31.823 0.104 0.000 0.957 67 V HN 1.096 nan 8.190 nan 0.000 0.486 68 C N 7.054 126.514 119.300 0.267 0.000 2.540 68 C HA 0.192 4.658 4.460 0.011 0.000 0.377 68 C C 1.916 177.020 174.990 0.190 0.000 1.274 68 C CA -0.716 58.421 59.018 0.199 0.000 1.718 68 C CB -1.144 26.870 27.740 0.457 0.000 2.391 68 C HN 1.091 nan 8.230 nan 0.000 0.565 69 K N 3.280 123.670 120.400 -0.016 0.000 2.147 69 K HA -0.178 4.149 4.320 0.011 0.000 0.205 69 K C 1.297 177.934 176.600 0.061 0.000 1.049 69 K CA 1.829 58.157 56.287 0.069 0.000 0.936 69 K CB -0.326 32.158 32.500 -0.026 0.000 0.722 69 K HN 0.918 nan 8.250 nan 0.000 0.446 70 H N -0.771 118.358 119.070 0.099 0.000 2.389 70 H HA -0.123 4.440 4.556 0.011 0.000 0.299 70 H C 1.727 177.104 175.328 0.082 0.000 1.081 70 H CA 1.339 57.438 56.048 0.084 0.000 1.345 70 H CB -0.097 29.725 29.762 0.100 0.000 1.393 70 H HN 0.432 nan 8.280 nan 0.000 0.520 71 W N 1.650 122.976 121.300 0.043 0.000 2.358 71 W HA -0.149 4.518 4.660 0.011 0.000 0.303 71 W C 1.496 177.974 176.519 -0.069 0.000 1.208 71 W CA 1.094 58.349 57.345 -0.151 0.000 1.274 71 W CB -0.480 28.654 29.460 -0.544 0.000 1.138 71 W HN 0.067 nan 8.180 nan 0.000 0.515 72 L N 0.678 121.803 121.223 -0.164 0.000 2.081 72 L HA -0.213 4.134 4.340 0.011 0.000 0.212 72 L C 2.308 178.982 176.870 -0.326 0.000 1.080 72 L CA 1.615 56.240 54.840 -0.358 0.000 0.754 72 L CB -0.710 41.346 42.059 -0.006 0.000 0.893 72 L HN -0.014 nan 8.230 nan 0.000 0.433 73 R N -0.411 119.998 120.500 -0.153 0.000 2.334 73 R HA 0.177 4.524 4.340 0.011 0.000 0.216 73 R C 1.117 177.346 176.300 -0.120 0.000 0.905 73 R CA 0.590 56.629 56.100 -0.102 0.000 1.064 73 R CB 0.478 30.782 30.300 0.006 0.000 1.046 73 R HN 0.403 nan 8.270 nan 0.000 0.508 74 G N 1.468 110.155 108.800 -0.190 0.000 2.147 74 G HA2 -0.248 3.718 3.960 0.011 0.000 0.244 74 G HA3 -0.248 3.718 3.960 0.011 0.000 0.244 74 G C 0.448 175.329 174.900 -0.032 0.000 1.005 74 G CA -0.097 44.919 45.100 -0.139 0.000 0.713 74 G HN 0.308 nan 8.290 nan 0.000 0.515 75 L N -0.472 120.761 121.223 0.017 0.000 2.667 75 L HA 0.315 4.661 4.340 0.011 0.000 0.232 75 L C 1.407 178.309 176.870 0.052 0.000 1.138 75 L CA -0.312 54.542 54.840 0.024 0.000 0.921 75 L CB 0.543 42.611 42.059 0.015 0.000 1.180 75 L HN 0.407 nan 8.230 nan 0.000 0.487 76 C N 1.117 120.503 119.300 0.143 0.000 2.319 76 C HA 0.351 4.817 4.460 0.011 0.000 0.335 76 C C 1.210 176.323 174.990 0.205 0.000 1.274 76 C CA -0.511 58.639 59.018 0.220 0.000 1.806 76 C CB 0.350 28.311 27.740 0.367 0.000 2.329 76 C HN 0.250 nan 8.230 nan 0.000 0.524 77 K N 3.641 124.141 120.400 0.166 0.000 2.478 77 K HA 0.143 4.470 4.320 0.011 0.000 0.205 77 K C 1.076 177.759 176.600 0.137 0.000 1.033 77 K CA 0.036 56.405 56.287 0.135 0.000 1.091 77 K CB 0.272 32.819 32.500 0.078 0.000 0.844 77 K HN 0.688 nan 8.250 nan 0.000 0.507 78 K N 0.420 120.927 120.400 0.179 0.000 2.361 78 K HA 0.055 4.382 4.320 0.011 0.000 0.196 78 K C 1.054 177.706 176.600 0.086 0.000 1.039 78 K CA 0.560 56.920 56.287 0.121 0.000 1.001 78 K CB 0.261 32.834 32.500 0.122 0.000 0.795 78 K HN 0.272 nan 8.250 nan 0.000 0.495 79 G N 2.586 111.488 108.800 0.170 0.000 2.634 79 G HA2 -0.364 3.602 3.960 0.011 0.000 0.309 79 G HA3 -0.364 3.602 3.960 0.011 0.000 0.309 79 G C 0.329 175.136 174.900 -0.155 0.000 1.265 79 G CA 0.667 45.821 45.100 0.090 0.000 0.998 79 G HN 0.278 nan 8.290 nan 0.000 0.551 80 D N 0.654 120.986 120.400 -0.114 0.000 2.350 80 D HA 0.035 4.682 4.640 0.011 0.000 0.216 80 D C 2.506 178.714 176.300 -0.153 0.000 0.968 80 D CA 1.222 55.123 54.000 -0.164 0.000 0.894 80 D CB -0.034 40.711 40.800 -0.091 0.000 0.909 80 D HN 0.415 nan 8.370 nan 0.000 0.520 81 Q N -0.319 119.418 119.800 -0.106 0.000 2.444 81 Q HA 0.054 4.401 4.340 0.011 0.000 0.206 81 Q C 0.453 176.397 176.000 -0.093 0.000 0.948 81 Q CA -0.108 55.647 55.803 -0.079 0.000 0.946 81 Q CB -0.072 28.645 28.738 -0.036 0.000 1.027 81 Q HN 0.182 nan 8.270 nan 0.000 0.513 82 C N 1.835 121.050 119.300 -0.141 0.000 2.676 82 C HA 0.011 4.477 4.460 0.011 0.000 0.416 82 C C 1.782 176.683 174.990 -0.149 0.000 1.299 82 C CA -0.177 58.786 59.018 -0.092 0.000 2.048 82 C CB 0.313 28.009 27.740 -0.073 0.000 2.713 82 C HN 0.704 nan 8.230 nan 0.000 0.624 83 E N 2.433 122.520 120.200 -0.188 0.000 2.435 83 E HA 0.026 4.383 4.350 0.011 0.000 0.195 83 E C -0.290 176.005 176.600 -0.507 0.000 1.029 83 E CA 0.600 56.764 56.400 -0.393 0.000 0.865 83 E CB 0.032 29.395 29.700 -0.562 0.000 0.833 83 E HN 0.665 nan 8.360 nan 0.000 0.510 84 F N 0.993 120.946 119.950 0.006 0.000 2.483 84 F HA 0.370 4.905 4.527 0.013 0.000 0.329 84 F C 0.404 176.204 175.800 0.000 0.000 1.064 84 F CA -1.411 56.610 58.000 0.035 0.000 0.986 84 F CB 1.068 40.134 39.000 0.109 0.000 1.218 84 F HN -0.204 nan 8.300 nan 0.000 0.484 85 L N 2.333 123.676 121.223 0.200 0.000 2.462 85 L HA 0.057 4.403 4.340 0.011 0.000 0.272 85 L C 0.126 176.978 176.870 -0.031 0.000 1.166 85 L CA 0.284 55.144 54.840 0.032 0.000 0.880 85 L CB -0.013 42.056 42.059 0.017 0.000 1.142 85 L HN 0.628 nan 8.230 nan 0.000 0.473 86 H N 3.933 122.681 119.070 -0.537 0.000 2.508 86 H HA 0.266 4.829 4.556 0.011 0.000 0.224 86 H C -0.375 174.141 175.328 -1.353 0.000 1.723 86 H CA -0.226 54.983 56.048 -1.398 0.000 1.251 86 H CB 0.514 29.525 29.762 -1.252 0.000 1.627 86 H HN 0.580 nan 8.280 nan 0.000 0.543 87 E N 1.538 121.289 120.200 -0.748 0.000 2.363 87 E HA 0.025 4.382 4.350 0.011 0.000 0.281 87 E C -1.744 174.973 176.600 0.194 0.000 0.953 87 E CA -0.897 55.411 56.400 -0.154 0.000 0.778 87 E CB 1.689 31.345 29.700 -0.072 0.000 1.220 87 E HN 0.272 nan 8.360 nan 0.000 0.431 88 Y N 3.751 124.240 120.300 0.316 0.000 2.539 88 Y HA 0.260 4.816 4.550 0.009 0.000 0.352 88 Y C -0.865 175.099 175.900 0.107 0.000 1.004 88 Y CA -0.025 58.219 58.100 0.240 0.000 1.278 88 Y CB 0.686 39.252 38.460 0.176 0.000 1.136 88 Y HN 0.397 nan 8.280 nan 0.000 0.528 89 D N 7.434 127.534 120.400 -0.500 0.000 2.420 89 D HA 0.077 4.723 4.640 0.011 0.000 0.255 89 D C 0.924 176.868 176.300 -0.594 0.000 1.185 89 D CA -0.437 53.332 54.000 -0.386 0.000 0.904 89 D CB 0.729 41.425 40.800 -0.173 0.000 1.102 89 D HN 0.827 nan 8.370 nan 0.000 0.534 90 M N 1.686 120.892 119.600 -0.657 0.000 2.337 90 M HA -0.138 4.349 4.480 0.011 0.000 0.261 90 M C 1.040 177.203 176.300 -0.228 0.000 1.067 90 M CA 1.771 56.805 55.300 -0.444 0.000 1.074 90 M CB -0.718 31.815 32.600 -0.112 0.000 1.395 90 M HN 0.203 nan 8.290 nan 0.000 0.431 91 T N -2.673 111.780 114.554 -0.170 0.000 3.129 91 T HA 0.177 4.534 4.350 0.011 0.000 0.251 91 T C 1.092 175.746 174.700 -0.077 0.000 1.117 91 T CA 0.097 62.139 62.100 -0.096 0.000 1.034 91 T CB -0.057 68.773 68.868 -0.062 0.000 0.968 91 T HN 0.576 nan 8.240 nan 0.000 0.526 92 K N 0.664 121.001 120.400 -0.105 0.000 2.646 92 K HA 0.353 4.679 4.320 0.011 0.000 0.206 92 K C -0.205 176.377 176.600 -0.030 0.000 1.069 92 K CA -0.389 55.868 56.287 -0.049 0.000 1.067 92 K CB 0.461 32.939 32.500 -0.036 0.000 0.807 92 K HN 0.285 nan 8.250 nan 0.000 0.482 93 M N 1.467 121.034 119.600 -0.056 0.000 2.255 93 M HA 0.111 4.597 4.480 0.011 0.000 0.336 93 M C 1.000 177.375 176.300 0.124 0.000 1.135 93 M CA 0.167 55.467 55.300 0.001 0.000 1.145 93 M CB 1.038 33.566 32.600 -0.120 0.000 1.473 93 M HN 0.122 nan 8.290 nan 0.000 0.462 94 S N 0.786 116.631 115.700 0.241 0.000 2.608 94 S HA 0.183 4.660 4.470 0.011 0.000 0.261 94 S C -0.028 174.733 174.600 0.268 0.000 1.314 94 S CA -0.722 57.600 58.200 0.204 0.000 0.992 94 S CB 0.736 63.999 63.200 0.105 0.000 0.935 94 S HN 0.657 nan 8.310 nan 0.000 0.564 95 E N -0.653 119.644 120.200 0.162 0.000 2.373 95 E HA 0.135 4.492 4.350 0.011 0.000 0.267 95 E C -0.420 176.281 176.600 0.169 0.000 1.032 95 E CA -0.617 55.885 56.400 0.171 0.000 0.889 95 E CB 0.637 30.406 29.700 0.115 0.000 0.984 95 E HN 0.718 nan 8.360 nan 0.000 0.425 96 C N 6.393 125.861 119.300 0.280 0.000 2.657 96 C HA 0.032 4.498 4.460 0.011 0.000 0.404 96 C C 1.451 176.551 174.990 0.183 0.000 1.369 96 C CA -0.396 58.793 59.018 0.285 0.000 1.665 96 C CB -1.317 26.758 27.740 0.557 0.000 2.453 96 C HN 0.979 nan 8.230 nan 0.000 0.599 97 Y N 4.702 124.954 120.300 -0.080 0.000 2.165 97 Y HA -0.104 4.452 4.550 0.010 0.000 0.286 97 Y C 1.575 177.380 175.900 -0.159 0.000 1.155 97 Y CA 2.226 60.205 58.100 -0.201 0.000 1.164 97 Y CB -0.371 37.830 38.460 -0.431 0.000 0.978 97 Y HN 0.780 nan 8.280 nan 0.000 0.513 98 F N -1.884 118.227 119.950 0.268 0.000 2.146 98 F HA -0.173 4.363 4.527 0.016 0.000 0.298 98 F C 2.233 178.133 175.800 0.166 0.000 1.096 98 F CA 1.619 59.789 58.000 0.284 0.000 1.275 98 F CB -1.268 37.851 39.000 0.199 0.000 1.008 98 F HN 0.077 nan 8.300 nan 0.000 0.480 99 Y N 0.515 120.897 120.300 0.138 0.000 2.224 99 Y HA -0.234 4.317 4.550 0.001 0.000 0.289 99 Y C 2.539 178.407 175.900 -0.053 0.000 1.146 99 Y CA 1.670 59.736 58.100 -0.057 0.000 1.182 99 Y CB -0.467 37.815 38.460 -0.297 0.000 0.983 99 Y HN -0.064 nan 8.280 nan 0.000 0.524 100 S N -0.202 115.507 115.700 0.014 0.000 2.357 100 S HA -0.121 4.356 4.470 0.011 0.000 0.221 100 S C 1.856 176.287 174.600 -0.282 0.000 1.031 100 S CA 1.207 59.336 58.200 -0.119 0.000 0.982 100 S CB -0.115 63.010 63.200 -0.125 0.000 0.853 100 S HN 0.299 nan 8.310 nan 0.000 0.458 101 K N 0.323 120.466 120.400 -0.428 0.000 2.186 101 K HA 0.194 4.521 4.320 0.011 0.000 0.202 101 K C 0.976 177.192 176.600 -0.640 0.000 1.052 101 K CA 0.801 56.721 56.287 -0.613 0.000 0.965 101 K CB -0.221 31.706 32.500 -0.956 0.000 0.746 101 K HN 0.409 nan 8.250 nan 0.000 0.457 102 F N -0.334 119.507 119.950 -0.182 0.000 2.682 102 F HA 0.233 4.768 4.527 0.012 0.000 0.308 102 F C 1.271 176.955 175.800 -0.193 0.000 1.093 102 F CA 0.237 58.170 58.000 -0.112 0.000 1.244 102 F CB 0.488 39.498 39.000 0.016 0.000 1.052 102 F HN 0.144 nan 8.300 nan 0.000 0.573 103 G N 1.391 110.059 108.800 -0.220 0.000 2.166 103 G HA2 -0.297 3.670 3.960 0.011 0.000 0.260 103 G HA3 -0.297 3.670 3.960 0.011 0.000 0.260 103 G C 0.048 174.640 174.900 -0.513 0.000 0.986 103 G CA 0.730 45.546 45.100 -0.472 0.000 0.683 103 G HN 0.520 nan 8.290 nan 0.000 0.527 104 E N -2.152 117.885 120.200 -0.272 0.000 2.407 104 E HA 0.606 4.962 4.350 0.011 0.000 0.279 104 E C -1.084 175.559 176.600 0.071 0.000 1.012 104 E CA -0.755 55.599 56.400 -0.077 0.000 0.800 104 E CB 1.496 31.189 29.700 -0.011 0.000 1.276 104 E HN 0.751 nan 8.360 nan 0.000 0.452 105 C N 1.616 120.987 119.300 0.118 0.000 2.701 105 C HA 0.475 4.941 4.460 0.011 0.000 0.336 105 C C 0.797 175.849 174.990 0.105 0.000 1.123 105 C CA -0.224 58.878 59.018 0.140 0.000 1.326 105 C CB 1.331 29.207 27.740 0.227 0.000 1.833 105 C HN 0.823 nan 8.230 nan 0.000 0.473 106 S N 2.830 118.540 115.700 0.017 0.000 2.522 106 S HA -0.018 4.458 4.470 0.011 0.000 0.227 106 S C 0.612 175.231 174.600 0.031 0.000 0.986 106 S CA 0.492 58.690 58.200 -0.003 0.000 0.929 106 S CB -0.369 62.784 63.200 -0.079 0.000 0.769 106 S HN 0.799 nan 8.310 nan 0.000 0.529 107 N N 2.203 120.948 118.700 0.076 0.000 2.406 107 N HA 0.155 4.901 4.740 0.011 0.000 0.251 107 N C 0.572 176.136 175.510 0.090 0.000 1.069 107 N CA -0.018 53.078 53.050 0.076 0.000 0.947 107 N CB 0.566 39.114 38.487 0.102 0.000 1.111 107 N HN 0.108 nan 8.380 nan 0.000 0.497 108 K N 1.993 122.425 120.400 0.053 0.000 2.209 108 K HA -0.117 4.210 4.320 0.011 0.000 0.204 108 K C 0.016 176.630 176.600 0.022 0.000 1.048 108 K CA 1.184 57.498 56.287 0.044 0.000 0.940 108 K CB 0.270 32.785 32.500 0.024 0.000 0.729 108 K HN 0.508 nan 8.250 nan 0.000 0.451 109 E N 0.164 120.371 120.200 0.012 0.000 2.496 109 E HA 0.055 4.411 4.350 0.011 0.000 0.202 109 E C -0.840 175.747 176.600 -0.023 0.000 1.021 109 E CA -0.229 56.161 56.400 -0.016 0.000 1.015 109 E CB 0.186 29.870 29.700 -0.026 0.000 1.102 109 E HN 0.161 nan 8.360 nan 0.000 0.452 110 C N 2.815 122.119 119.300 0.007 0.000 2.523 110 C HA 0.049 4.516 4.460 0.011 0.000 0.406 110 C C -0.808 174.119 174.990 -0.106 0.000 1.449 110 C CA -0.920 58.116 59.018 0.029 0.000 1.588 110 C CB 0.389 28.212 27.740 0.138 0.000 2.514 110 C HN 0.411 nan 8.230 nan 0.000 0.606 111 P HA 0.140 nan 4.420 nan 0.000 0.261 111 P C -0.127 176.928 177.300 -0.409 0.000 1.268 111 P CA 0.284 63.214 63.100 -0.284 0.000 0.833 111 P CB 0.076 31.597 31.700 -0.299 0.000 1.231 112 F N 0.428 120.373 119.950 -0.009 0.000 2.378 112 F HA 0.263 4.794 4.527 0.007 0.000 0.325 112 F C 1.382 177.153 175.800 -0.049 0.000 1.097 112 F CA -1.087 56.923 58.000 0.017 0.000 1.079 112 F CB 0.396 39.459 39.000 0.106 0.000 1.240 112 F HN -0.328 nan 8.300 nan 0.000 0.519 113 L N 2.646 123.985 121.223 0.194 0.000 2.462 113 L HA 0.070 4.417 4.340 0.011 0.000 0.272 113 L C -0.096 176.872 176.870 0.164 0.000 1.166 113 L CA 0.209 55.103 54.840 0.089 0.000 0.880 113 L CB -0.099 42.014 42.059 0.090 0.000 1.142 113 L HN 0.610 nan 8.230 nan 0.000 0.473 114 H N 4.536 123.499 119.070 -0.179 0.000 2.741 114 H HA 0.328 4.888 4.556 0.008 0.000 0.261 114 H C -0.171 174.963 175.328 -0.323 0.000 1.365 114 H CA -0.916 54.779 56.048 -0.588 0.000 1.266 114 H CB 0.740 29.830 29.762 -1.121 0.000 1.485 114 H HN 0.355 nan 8.280 nan 0.000 0.529 115 I N 2.333 122.993 120.570 0.150 0.000 2.472 115 I HA 0.148 4.325 4.170 0.011 0.000 0.290 115 I C 0.538 176.847 176.117 0.320 0.000 1.016 115 I CA -0.129 61.285 61.300 0.189 0.000 1.348 115 I CB 1.289 39.374 38.000 0.142 0.000 1.417 115 I HN 0.547 nan 8.210 nan 0.000 0.521 116 D N 4.809 125.335 120.400 0.211 0.000 2.497 116 D HA 0.620 5.266 4.640 0.011 0.000 0.243 116 D C -1.873 174.480 176.300 0.089 0.000 1.039 116 D CA -0.768 53.339 54.000 0.177 0.000 1.052 116 D CB 1.278 42.174 40.800 0.160 0.000 1.344 116 D HN 0.313 nan 8.370 nan 0.000 0.553 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.118 63.100 0.030 0.000 0.800 117 P CB 0.000 31.706 31.700 0.011 0.000 0.726