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 1t8l_1_D DATA FIRST_RESID 0 DATA SEQUENCE MRPDFcLEPP YTGPcMARII RYFYNAKAGL cQTFVYGGcR AKRNNFKSAE DATA SEQUENCE DcLRTcGGA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.239 176.300 -0.101 0.000 1.140 0 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 0 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 1 R N 0.586 121.007 120.500 -0.132 0.000 2.808 1 R HA 0.755 5.097 4.340 0.004 0.000 0.272 1 R C -2.796 173.359 176.300 -0.242 0.000 0.995 1 R CA -1.796 54.185 56.100 -0.199 0.000 0.917 1 R CB 1.281 31.428 30.300 -0.256 0.000 1.217 1 R HN 0.375 nan 8.270 nan 0.000 0.471 2 P HA 0.081 nan 4.420 nan 0.000 0.267 2 P C 0.121 177.142 177.300 -0.466 0.000 1.200 2 P CA -0.082 62.726 63.100 -0.485 0.000 0.772 2 P CB 0.622 31.742 31.700 -0.966 0.000 0.855 3 D N 1.074 121.333 120.400 -0.235 0.000 2.219 3 D HA -0.114 4.528 4.640 0.004 0.000 0.205 3 D C 1.544 177.817 176.300 -0.044 0.000 0.970 3 D CA 1.026 54.963 54.000 -0.104 0.000 0.851 3 D CB -0.372 40.418 40.800 -0.017 0.000 0.943 3 D HN 0.483 nan 8.370 nan 0.000 0.488 4 F N 0.086 120.059 119.950 0.038 0.000 2.408 4 F HA -0.083 4.446 4.527 0.003 0.000 0.300 4 F C 1.953 177.813 175.800 0.099 0.000 1.090 4 F CA -0.173 57.854 58.000 0.045 0.000 1.427 4 F CB -1.442 37.571 39.000 0.022 0.000 1.070 4 F HN -0.077 nan 8.300 nan 0.000 0.549 5 c N 1.172 119.735 118.600 -0.062 0.000 2.432 5 c HA 0.038 4.610 4.570 0.004 0.000 0.282 5 c C 2.588 176.841 174.090 0.271 0.000 1.388 5 c CA 0.474 56.885 56.329 0.136 0.000 1.777 5 c CB -1.494 40.926 42.510 -0.151 0.000 1.882 5 c HN 0.588 nan 8.230 nan 0.000 0.520 6 L N 0.109 121.430 121.223 0.164 0.000 2.592 6 L HA 0.123 4.466 4.340 0.004 0.000 0.227 6 L C 0.676 177.630 176.870 0.141 0.000 1.127 6 L CA 0.444 55.379 54.840 0.158 0.000 0.884 6 L CB -0.373 41.740 42.059 0.090 0.000 1.065 6 L HN 0.298 nan 8.230 nan 0.000 0.457 7 E N 2.049 122.343 120.200 0.157 0.000 2.331 7 E HA 0.239 4.592 4.350 0.004 0.000 0.272 7 E C -2.080 174.565 176.600 0.075 0.000 1.036 7 E CA -1.984 54.477 56.400 0.101 0.000 0.864 7 E CB 0.596 30.351 29.700 0.092 0.000 1.035 7 E HN -0.030 nan 8.360 nan 0.000 0.408 8 P HA 0.131 nan 4.420 nan 0.000 0.272 8 P C -2.393 174.738 177.300 -0.282 0.000 1.230 8 P CA -1.153 61.875 63.100 -0.120 0.000 0.788 8 P CB -0.427 31.216 31.700 -0.095 0.000 0.949 9 P HA 0.007 nan 4.420 nan 0.000 0.266 9 P C -1.206 175.816 177.300 -0.463 0.000 1.195 9 P CA 0.414 62.884 63.100 -1.049 0.000 0.768 9 P CB 0.183 30.678 31.700 -2.009 0.000 0.838 10 Y N 1.577 121.636 120.300 -0.402 0.000 2.338 10 Y HA 0.246 4.797 4.550 0.002 0.000 0.328 10 Y C 1.215 177.264 175.900 0.247 0.000 0.965 10 Y CA -0.138 57.931 58.100 -0.051 0.000 1.208 10 Y CB 1.238 39.686 38.460 -0.020 0.000 1.132 10 Y HN 0.269 nan 8.280 nan 0.000 0.469 11 T N 3.790 118.248 114.554 -0.159 0.000 2.812 11 T HA 0.278 4.630 4.350 0.004 0.000 0.264 11 T C 0.727 175.243 174.700 -0.307 0.000 1.042 11 T CA 1.392 63.471 62.100 -0.036 0.000 1.140 11 T CB -0.711 68.116 68.868 -0.069 0.000 0.870 11 T HN 1.170 nan 8.240 nan 0.000 0.445 12 G N 1.429 109.691 108.800 -0.896 0.000 2.712 12 G HA2 -0.111 3.851 3.960 0.004 0.000 0.683 12 G HA3 -0.111 3.851 3.960 0.004 0.000 0.683 12 G C -2.084 172.641 174.900 -0.293 0.000 1.320 12 G CA -0.281 44.427 45.100 -0.653 0.000 0.847 12 G HN 0.152 nan 8.290 nan 0.000 0.553 13 P HA 0.164 nan 4.420 nan 0.000 0.235 13 P C 1.028 178.270 177.300 -0.096 0.000 1.177 13 P CA 0.661 63.712 63.100 -0.083 0.000 0.785 13 P CB 0.112 31.802 31.700 -0.017 0.000 0.885 14 c N 0.566 119.088 118.600 -0.130 0.000 2.656 14 c HA 0.248 4.821 4.570 0.004 0.000 0.391 14 c C 1.738 175.734 174.090 -0.157 0.000 1.300 14 c CA -0.127 56.117 56.329 -0.141 0.000 2.302 14 c CB -0.442 41.962 42.510 -0.176 0.000 2.655 14 c HN 0.197 nan 8.230 nan 0.000 0.656 15 M N 2.268 121.793 119.600 -0.126 0.000 2.859 15 M HA 0.225 4.708 4.480 0.004 0.000 0.297 15 M C 0.597 176.828 176.300 -0.116 0.000 1.268 15 M CA 0.014 55.247 55.300 -0.111 0.000 1.003 15 M CB -0.358 32.195 32.600 -0.078 0.000 1.308 15 M HN 0.813 nan 8.290 nan 0.000 0.502 16 A N 0.998 123.723 122.820 -0.157 0.000 2.240 16 A HA 0.618 4.940 4.320 0.004 0.000 0.292 16 A C 0.208 177.708 177.584 -0.139 0.000 1.121 16 A CA -0.517 51.434 52.037 -0.143 0.000 0.851 16 A CB 0.616 19.513 19.000 -0.171 0.000 1.167 16 A HN 0.563 nan 8.150 nan 0.000 0.503 17 R N 0.673 121.107 120.500 -0.109 0.000 2.629 17 R HA 0.454 4.797 4.340 0.004 0.000 0.277 17 R C -1.707 174.540 176.300 -0.089 0.000 1.637 17 R CA -0.109 55.934 56.100 -0.095 0.000 1.663 17 R CB -0.081 30.179 30.300 -0.067 0.000 1.228 17 R HN 0.666 nan 8.270 nan 0.000 0.632 18 I N 4.105 124.612 120.570 -0.105 0.000 2.336 18 I HA 0.294 4.466 4.170 0.004 0.000 0.292 18 I C 0.417 176.465 176.117 -0.115 0.000 0.991 18 I CA -0.814 60.446 61.300 -0.067 0.000 1.227 18 I CB 1.848 39.846 38.000 -0.002 0.000 1.366 18 I HN 0.324 nan 8.210 nan 0.000 0.466 19 I N 7.011 127.513 120.570 -0.113 0.000 2.452 19 I HA 0.214 4.387 4.170 0.004 0.000 0.287 19 I C 0.342 176.325 176.117 -0.222 0.000 1.079 19 I CA -0.008 61.175 61.300 -0.195 0.000 1.387 19 I CB -0.008 37.905 38.000 -0.145 0.000 1.404 19 I HN 0.503 nan 8.210 nan 0.000 0.522 20 R N 5.014 125.263 120.500 -0.417 0.000 2.855 20 R HA 0.555 4.898 4.340 0.004 0.000 0.266 20 R C -1.462 174.762 176.300 -0.128 0.000 1.034 20 R CA -1.134 54.817 56.100 -0.249 0.000 0.944 20 R CB 1.793 31.871 30.300 -0.371 0.000 1.219 20 R HN 0.309 nan 8.270 nan 0.000 0.474 21 Y N 0.500 121.027 120.300 0.379 0.000 2.446 21 Y HA 0.544 5.097 4.550 0.004 0.000 0.338 21 Y C 0.073 176.449 175.900 0.794 0.000 1.055 21 Y CA -0.817 57.598 58.100 0.525 0.000 1.101 21 Y CB 1.428 40.074 38.460 0.309 0.000 1.221 21 Y HN 0.480 nan 8.280 nan 0.000 0.460 22 F N 0.322 120.633 119.950 0.602 0.000 2.588 22 F HA 0.572 5.100 4.527 0.002 0.000 0.310 22 F C -1.813 174.193 175.800 0.344 0.000 1.082 22 F CA -1.996 56.259 58.000 0.425 0.000 0.929 22 F CB 0.830 39.835 39.000 0.008 0.000 1.254 22 F HN 0.411 nan 8.300 nan 0.000 0.455 23 Y N 3.323 123.720 120.300 0.162 0.000 2.359 23 Y HA 0.384 4.938 4.550 0.007 0.000 0.334 23 Y C -0.454 175.401 175.900 -0.075 0.000 1.058 23 Y CA -0.403 57.666 58.100 -0.051 0.000 1.244 23 Y CB 0.577 39.072 38.460 0.059 0.000 1.187 23 Y HN 0.787 nan 8.280 nan 0.000 0.510 24 N N 4.917 123.085 118.700 -0.887 0.000 2.546 24 N HA 0.258 5.000 4.740 0.004 0.000 0.238 24 N C 0.301 175.356 175.510 -0.758 0.000 0.984 24 N CA 0.334 53.059 53.050 -0.543 0.000 0.935 24 N CB 1.252 39.485 38.487 -0.424 0.000 1.122 24 N HN 0.873 nan 8.380 nan 0.000 0.510 25 A N 4.190 126.740 122.820 -0.450 0.000 2.019 25 A HA -0.136 4.186 4.320 0.004 0.000 0.219 25 A C 1.859 179.369 177.584 -0.124 0.000 1.164 25 A CA 1.295 53.210 52.037 -0.203 0.000 0.644 25 A CB -0.161 18.904 19.000 0.108 0.000 0.805 25 A HN 0.736 nan 8.150 nan 0.000 0.449 26 K N -0.545 119.791 120.400 -0.106 0.000 2.148 26 K HA 0.030 4.352 4.320 0.004 0.000 0.204 26 K C 1.980 178.534 176.600 -0.077 0.000 1.050 26 K CA 1.125 57.378 56.287 -0.057 0.000 0.942 26 K CB -0.162 32.323 32.500 -0.025 0.000 0.724 26 K HN 0.441 nan 8.250 nan 0.000 0.446 27 A N 0.068 122.803 122.820 -0.141 0.000 2.115 27 A HA 0.272 4.594 4.320 0.004 0.000 0.211 27 A C 1.489 178.992 177.584 -0.134 0.000 1.169 27 A CA 0.722 52.685 52.037 -0.124 0.000 0.787 27 A CB 0.113 19.032 19.000 -0.134 0.000 0.858 27 A HN 0.344 nan 8.150 nan 0.000 0.474 28 G N -1.197 107.469 108.800 -0.224 0.000 2.136 28 G HA2 -0.079 3.884 3.960 0.004 0.000 0.242 28 G HA3 -0.079 3.884 3.960 0.004 0.000 0.242 28 G C -0.097 174.765 174.900 -0.062 0.000 0.989 28 G CA 0.698 45.739 45.100 -0.098 0.000 0.682 28 G HN 1.514 nan 8.290 nan 0.000 0.522 29 L N -3.498 117.573 121.223 -0.254 0.000 2.403 29 L HA 0.905 5.247 4.340 0.004 0.000 0.253 29 L C 0.192 176.924 176.870 -0.229 0.000 1.045 29 L CA -1.983 52.786 54.840 -0.118 0.000 0.845 29 L CB 0.520 42.534 42.059 -0.075 0.000 1.447 29 L HN 0.105 nan 8.230 nan 0.000 0.411 30 c N 0.650 119.208 118.600 -0.070 0.000 2.452 30 c HA 0.714 5.286 4.570 0.004 0.000 0.379 30 c C 0.177 174.214 174.090 -0.088 0.000 1.275 30 c CA -0.129 56.150 56.329 -0.083 0.000 2.056 30 c CB 0.308 42.845 42.510 0.045 0.000 2.506 30 c HN 0.783 nan 8.230 nan 0.000 0.560 31 Q N 0.681 120.298 119.800 -0.305 0.000 2.416 31 Q HA 0.571 4.914 4.340 0.004 0.000 0.279 31 Q C -0.238 175.803 176.000 0.069 0.000 1.101 31 Q CA -0.510 55.195 55.803 -0.163 0.000 0.830 31 Q CB 1.938 30.488 28.738 -0.314 0.000 1.402 31 Q HN 0.806 nan 8.270 nan 0.000 0.445 32 T N -1.164 113.444 114.554 0.089 0.000 2.922 32 T HA 0.711 5.063 4.350 0.004 0.000 0.285 32 T C -0.455 174.471 174.700 0.376 0.000 1.005 32 T CA -0.507 61.596 62.100 0.005 0.000 1.061 32 T CB 0.401 69.143 68.868 -0.211 0.000 1.007 32 T HN 0.500 nan 8.240 nan 0.000 0.502 33 F N -1.033 118.971 119.950 0.090 0.000 2.711 33 F HA 0.701 5.231 4.527 0.005 0.000 0.313 33 F C -1.812 174.008 175.800 0.034 0.000 1.141 33 F CA -1.802 56.248 58.000 0.082 0.000 0.941 33 F CB 0.720 39.746 39.000 0.044 0.000 1.349 33 F HN 0.440 nan 8.300 nan 0.000 0.464 34 V N 2.994 122.874 119.914 -0.055 0.000 2.406 34 V HA 0.223 4.346 4.120 0.004 0.000 0.272 34 V C -1.010 174.980 176.094 -0.173 0.000 1.043 34 V CA -0.458 61.740 62.300 -0.171 0.000 0.915 34 V CB 0.576 32.370 31.823 -0.049 0.000 0.988 34 V HN 0.739 nan 8.190 nan 0.000 0.466 35 Y N 3.654 123.679 120.300 -0.458 0.000 2.342 35 Y HA 0.601 5.153 4.550 0.003 0.000 0.334 35 Y C 1.189 177.001 175.900 -0.147 0.000 1.067 35 Y CA -0.868 57.065 58.100 -0.279 0.000 1.128 35 Y CB 1.893 40.145 38.460 -0.347 0.000 1.200 35 Y HN 0.607 nan 8.280 nan 0.000 0.464 36 G N 2.150 110.630 108.800 -0.534 0.000 2.534 36 G HA2 0.255 4.217 3.960 0.004 0.000 0.217 36 G HA3 0.255 4.217 3.960 0.004 0.000 0.217 36 G C 1.037 175.519 174.900 -0.696 0.000 1.128 36 G CA 0.485 45.275 45.100 -0.517 0.000 0.784 36 G HN 1.649 nan 8.290 nan 0.000 0.542 37 G N -1.854 106.090 108.800 -1.427 0.000 2.253 37 G HA2 -0.163 3.800 3.960 0.004 0.000 0.209 37 G HA3 -0.163 3.800 3.960 0.004 0.000 0.209 37 G C 0.367 174.994 174.900 -0.455 0.000 0.997 37 G CA 0.369 44.979 45.100 -0.818 0.000 0.640 37 G HN 1.547 nan 8.290 nan 0.000 0.496 38 c N -1.951 116.413 118.600 -0.394 0.000 3.086 38 c HA 0.848 5.420 4.570 0.004 0.000 0.311 38 c C 0.812 175.040 174.090 0.230 0.000 1.260 38 c CA -0.140 56.208 56.329 0.032 0.000 1.426 38 c CB 1.449 43.954 42.510 -0.009 0.000 1.826 38 c HN 1.126 nan 8.230 nan 0.000 0.474 39 R N -0.062 120.589 120.500 0.252 0.000 3.531 39 R HA -0.116 4.227 4.340 0.004 0.000 0.280 39 R C 0.463 176.981 176.300 0.363 0.000 1.130 39 R CA 0.836 57.092 56.100 0.260 0.000 0.757 39 R CB -2.048 28.410 30.300 0.264 0.000 1.218 39 R HN 1.486 nan 8.270 nan 0.000 0.454 40 A N 1.376 124.398 122.820 0.338 0.000 2.531 40 A HA 0.169 4.491 4.320 0.004 0.000 0.236 40 A C 0.735 178.322 177.584 0.005 0.000 1.062 40 A CA 0.454 52.571 52.037 0.134 0.000 0.760 40 A CB 0.376 19.201 19.000 -0.293 0.000 0.995 40 A HN 0.287 nan 8.150 nan 0.000 0.501 41 K N 0.703 121.094 120.400 -0.014 0.000 2.179 41 K HA 0.278 4.601 4.320 0.004 0.000 0.238 41 K C 1.055 177.498 176.600 -0.261 0.000 1.033 41 K CA -0.674 55.520 56.287 -0.156 0.000 0.926 41 K CB 0.651 33.055 32.500 -0.159 0.000 1.151 41 K HN 0.680 nan 8.250 nan 0.000 0.492 42 R N 0.509 120.774 120.500 -0.392 0.000 2.148 42 R HA -0.068 4.274 4.340 0.004 0.000 0.223 42 R C 0.707 176.596 176.300 -0.685 0.000 1.088 42 R CA 0.616 56.267 56.100 -0.748 0.000 0.985 42 R CB -0.160 29.299 30.300 -1.400 0.000 0.880 42 R HN 0.361 nan 8.270 nan 0.000 0.451 43 N N 1.868 120.456 118.700 -0.187 0.000 3.303 43 N HA -0.036 4.706 4.740 0.004 0.000 0.304 43 N C -1.379 174.172 175.510 0.069 0.000 1.302 43 N CA 0.068 53.224 53.050 0.176 0.000 1.213 43 N CB -0.270 38.452 38.487 0.391 0.000 1.481 43 N HN 0.066 nan 8.380 nan 0.000 0.546 44 N N 2.008 120.508 118.700 -0.333 0.000 2.572 44 N HA 0.198 4.940 4.740 0.004 0.000 0.287 44 N C -1.879 173.387 175.510 -0.407 0.000 1.136 44 N CA -0.222 52.791 53.050 -0.063 0.000 0.900 44 N CB 0.268 38.679 38.487 -0.127 0.000 1.484 44 N HN -0.053 nan 8.380 nan 0.000 0.526 45 F N 1.407 121.507 119.950 0.251 0.000 2.577 45 F HA 0.497 5.025 4.527 0.003 0.000 0.318 45 F C 1.645 177.580 175.800 0.225 0.000 1.065 45 F CA -0.795 57.316 58.000 0.184 0.000 0.929 45 F CB 1.995 41.103 39.000 0.179 0.000 1.237 45 F HN 0.233 nan 8.300 nan 0.000 0.468 46 K N 0.169 120.761 120.400 0.321 0.000 2.418 46 K HA 0.094 4.416 4.320 0.004 0.000 0.195 46 K C 0.041 176.809 176.600 0.280 0.000 1.035 46 K CA 0.594 57.035 56.287 0.255 0.000 1.003 46 K CB 0.169 32.757 32.500 0.146 0.000 0.793 46 K HN 0.616 nan 8.250 nan 0.000 0.494 47 S N -1.854 113.940 115.700 0.157 0.000 2.564 47 S HA 0.544 5.016 4.470 0.004 0.000 0.274 47 S C 0.507 174.738 174.600 -0.615 0.000 1.124 47 S CA -0.619 57.456 58.200 -0.209 0.000 0.869 47 S CB 1.942 65.077 63.200 -0.107 0.000 1.105 47 S HN -0.010 nan 8.310 nan 0.000 0.472 48 A N 0.963 123.083 122.820 -1.167 0.000 1.933 48 A HA -0.038 4.285 4.320 0.004 0.000 0.218 48 A C 1.937 179.277 177.584 -0.407 0.000 1.175 48 A CA 1.754 53.266 52.037 -0.876 0.000 0.628 48 A CB -1.026 17.573 19.000 -0.669 0.000 0.814 48 A HN 0.984 nan 8.150 nan 0.000 0.444 49 E N -0.161 119.856 120.200 -0.304 0.000 2.051 49 E HA -0.240 4.112 4.350 0.004 0.000 0.192 49 E C 1.289 177.768 176.600 -0.202 0.000 0.991 49 E CA 1.392 57.675 56.400 -0.196 0.000 0.799 49 E CB -0.122 29.500 29.700 -0.130 0.000 0.748 49 E HN 0.523 nan 8.360 nan 0.000 0.449 50 D N 0.140 120.432 120.400 -0.180 0.000 2.123 50 D HA -0.178 4.464 4.640 0.004 0.000 0.196 50 D C 2.006 178.007 176.300 -0.498 0.000 0.992 50 D CA 1.074 54.989 54.000 -0.142 0.000 0.833 50 D CB -0.740 40.114 40.800 0.090 0.000 0.954 50 D HN 0.252 nan 8.370 nan 0.000 0.455 51 c N 0.305 118.429 118.600 -0.794 0.000 2.432 51 c HA -0.065 4.508 4.570 0.004 0.000 0.277 51 c C 2.767 176.454 174.090 -0.672 0.000 1.249 51 c CA 0.405 55.902 56.329 -1.387 0.000 1.725 51 c CB -1.224 40.889 42.510 -0.661 0.000 2.028 51 c HN 0.289 nan 8.230 nan 0.000 0.477 52 L N 0.187 121.190 121.223 -0.368 0.000 2.093 52 L HA -0.073 4.269 4.340 0.004 0.000 0.208 52 L C 2.940 179.677 176.870 -0.223 0.000 1.085 52 L CA 1.468 56.173 54.840 -0.226 0.000 0.755 52 L CB -0.633 41.340 42.059 -0.144 0.000 0.904 52 L HN 0.328 nan 8.230 nan 0.000 0.435 53 R N -1.056 119.316 120.500 -0.213 0.000 2.235 53 R HA -0.056 4.287 4.340 0.004 0.000 0.213 53 R C 1.883 178.104 176.300 -0.132 0.000 1.059 53 R CA 1.341 57.356 56.100 -0.143 0.000 0.997 53 R CB -0.139 30.102 30.300 -0.098 0.000 0.884 53 R HN 0.316 nan 8.270 nan 0.000 0.462 54 T N -1.539 112.902 114.554 -0.187 0.000 3.034 54 T HA 0.036 4.388 4.350 0.004 0.000 0.248 54 T C 1.438 176.050 174.700 -0.146 0.000 1.040 54 T CA 0.405 62.465 62.100 -0.065 0.000 1.107 54 T CB 0.358 69.323 68.868 0.161 0.000 0.932 54 T HN 0.263 nan 8.240 nan 0.000 0.474 55 c N 1.514 119.929 118.600 -0.308 0.000 3.559 55 c HA 0.486 5.058 4.570 0.004 0.000 0.314 55 c C 1.662 175.230 174.090 -0.870 0.000 1.419 55 c CA -1.376 54.636 56.329 -0.528 0.000 1.775 55 c CB -0.707 41.534 42.510 -0.447 0.000 2.430 55 c HN 0.590 nan 8.230 nan 0.000 0.686 56 G N 0.315 108.798 108.800 -0.529 0.000 2.178 56 G HA2 0.356 4.318 3.960 0.004 0.000 0.244 56 G HA3 0.356 4.318 3.960 0.004 0.000 0.244 56 G C 1.149 175.862 174.900 -0.312 0.000 1.213 56 G CA 1.078 45.957 45.100 -0.368 0.000 0.912 56 G HN 1.228 nan 8.290 nan 0.000 0.474 57 G N 0.881 109.573 108.800 -0.179 0.000 2.176 57 G HA2 0.120 4.082 3.960 0.004 0.000 0.253 57 G HA3 0.120 4.082 3.960 0.004 0.000 0.253 57 G C 0.865 175.721 174.900 -0.074 0.000 0.979 57 G CA 0.820 45.882 45.100 -0.063 0.000 0.641 57 G HN 1.921 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.676 122.820 -0.241 0.000 0.000 58 A HA 0.000 4.322 4.320 0.004 0.000 0.000 58 A CA 0.000 51.970 52.037 -0.112 0.000 0.000 58 A CB 0.000 18.845 19.000 -0.258 0.000 0.000 58 A HN 0.000 nan 8.150 nan 0.000 0.000