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 1qlq_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY AGAcRARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cLRTcGGA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.190 176.300 -0.184 0.000 0.893 1 R CA 0.000 56.001 56.100 -0.165 0.000 0.921 1 R CB 0.000 30.172 30.300 -0.214 0.000 0.687 2 P HA 0.172 nan 4.420 nan 0.000 0.268 2 P C -0.339 176.769 177.300 -0.320 0.000 1.205 2 P CA -0.300 62.604 63.100 -0.327 0.000 0.771 2 P CB 0.650 31.977 31.700 -0.621 0.000 0.858 3 D N 1.085 121.402 120.400 -0.139 0.000 2.182 3 D HA -0.148 4.492 4.640 0.000 0.000 0.201 3 D C 1.492 177.790 176.300 -0.004 0.000 0.986 3 D CA 1.163 55.136 54.000 -0.045 0.000 0.847 3 D CB -0.476 40.338 40.800 0.022 0.000 0.942 3 D HN 0.529 nan 8.370 nan 0.000 0.467 4 F N -0.154 119.822 119.950 0.044 0.000 2.365 4 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 4 F C 1.951 177.811 175.800 0.101 0.000 1.090 4 F CA -0.059 57.971 58.000 0.050 0.000 1.408 4 F CB -1.290 37.727 39.000 0.029 0.000 1.060 4 F HN -0.079 nan 8.300 nan 0.000 0.534 5 c N 1.345 119.834 118.600 -0.186 0.000 2.437 5 c HA 0.020 4.590 4.570 0.000 0.000 0.283 5 c C 2.598 176.823 174.090 0.225 0.000 1.424 5 c CA 0.518 56.868 56.329 0.035 0.000 1.782 5 c CB -1.607 40.783 42.510 -0.200 0.000 1.833 5 c HN 0.598 nan 8.230 nan 0.000 0.532 6 L N 0.020 121.326 121.223 0.139 0.000 2.529 6 L HA 0.105 4.446 4.340 0.000 0.000 0.223 6 L C 0.859 177.808 176.870 0.131 0.000 1.113 6 L CA 0.420 55.346 54.840 0.144 0.000 0.861 6 L CB -0.414 41.695 42.059 0.084 0.000 1.012 6 L HN 0.300 nan 8.230 nan 0.000 0.461 7 E N 2.135 122.419 120.200 0.140 0.000 2.383 7 E HA 0.178 4.528 4.350 0.000 0.000 0.264 7 E C -2.064 174.580 176.600 0.074 0.000 1.050 7 E CA -1.759 54.697 56.400 0.095 0.000 0.896 7 E CB 0.213 29.966 29.700 0.089 0.000 0.982 7 E HN -0.006 nan 8.360 nan 0.000 0.424 8 P HA 0.158 nan 4.420 nan 0.000 0.272 8 P C -2.413 174.745 177.300 -0.236 0.000 1.230 8 P CA -1.191 61.847 63.100 -0.103 0.000 0.788 8 P CB -0.404 31.246 31.700 -0.083 0.000 0.949 9 P HA 0.083 nan 4.420 nan 0.000 0.271 9 P C -1.254 175.781 177.300 -0.441 0.000 1.218 9 P CA 0.227 62.783 63.100 -0.906 0.000 0.780 9 P CB 0.247 30.774 31.700 -1.955 0.000 0.901 10 Y N 1.586 121.666 120.300 -0.366 0.000 2.376 10 Y HA 0.493 5.043 4.550 0.001 0.000 0.326 10 Y C 0.953 176.995 175.900 0.237 0.000 0.970 10 Y CA -0.636 57.435 58.100 -0.048 0.000 1.248 10 Y CB 1.219 39.672 38.460 -0.012 0.000 1.117 10 Y HN 0.492 nan 8.280 nan 0.000 0.476 11 A N 4.221 126.973 122.820 -0.114 0.000 2.016 11 A HA 0.400 4.720 4.320 0.000 0.000 0.217 11 A C 1.468 178.913 177.584 -0.233 0.000 1.162 11 A CA 1.046 53.112 52.037 0.048 0.000 0.662 11 A CB -1.138 17.868 19.000 0.011 0.000 0.812 11 A HN 1.583 nan 8.150 nan 0.000 0.450 12 G N -2.199 106.105 108.800 -0.826 0.000 2.796 12 G HA2 0.145 4.105 3.960 0.000 0.000 0.226 12 G HA3 0.145 4.105 3.960 0.000 0.000 0.226 12 G C 0.798 175.531 174.900 -0.277 0.000 1.381 12 G CA 0.071 44.798 45.100 -0.622 0.000 0.867 12 G HN 1.430 nan 8.290 nan 0.000 0.552 13 A N -1.205 121.532 122.820 -0.139 0.000 2.195 13 A HA 0.476 4.796 4.320 0.000 0.000 0.210 13 A C 1.648 179.175 177.584 -0.095 0.000 1.165 13 A CA 1.659 53.642 52.037 -0.091 0.000 0.806 13 A CB -0.198 18.782 19.000 -0.033 0.000 0.847 13 A HN 1.366 nan 8.150 nan 0.000 0.482 14 c N -0.968 117.558 118.600 -0.123 0.000 2.563 14 c HA 0.397 4.967 4.570 0.000 0.000 0.358 14 c C 1.709 175.712 174.090 -0.144 0.000 1.336 14 c CA -0.183 56.070 56.329 -0.126 0.000 2.454 14 c CB 0.314 42.735 42.510 -0.149 0.000 2.448 14 c HN 0.600 nan 8.230 nan 0.000 0.670 15 R N 0.382 120.811 120.500 -0.119 0.000 2.393 15 R HA 0.301 4.641 4.340 0.000 0.000 0.244 15 R C 0.627 176.862 176.300 -0.108 0.000 0.920 15 R CA -0.001 56.039 56.100 -0.101 0.000 1.076 15 R CB -0.151 30.107 30.300 -0.070 0.000 1.119 15 R HN 0.780 nan 8.270 nan 0.000 0.524 16 A N 0.924 123.658 122.820 -0.143 0.000 2.327 16 A HA 0.356 4.676 4.320 0.000 0.000 0.255 16 A C -0.185 177.315 177.584 -0.140 0.000 1.099 16 A CA -0.128 51.828 52.037 -0.135 0.000 0.801 16 A CB 0.369 19.274 19.000 -0.159 0.000 1.062 16 A HN 0.261 nan 8.150 nan 0.000 0.496 17 R N 0.334 120.770 120.500 -0.107 0.000 2.415 17 R HA 0.423 4.763 4.340 0.000 0.000 0.292 17 R C -1.606 174.645 176.300 -0.082 0.000 1.295 17 R CA 0.047 56.091 56.100 -0.094 0.000 1.137 17 R CB 0.819 31.080 30.300 -0.065 0.000 1.135 17 R HN 0.632 nan 8.270 nan 0.000 0.560 18 I N 3.798 124.312 120.570 -0.094 0.000 2.389 18 I HA 0.328 4.499 4.170 0.000 0.000 0.288 18 I C 0.058 176.124 176.117 -0.085 0.000 0.999 18 I CA -1.040 60.231 61.300 -0.049 0.000 1.129 18 I CB 1.675 39.684 38.000 0.016 0.000 1.288 18 I HN 0.239 nan 8.210 nan 0.000 0.444 19 I N 6.656 127.178 120.570 -0.079 0.000 2.416 19 I HA 0.343 4.513 4.170 0.000 0.000 0.288 19 I C 0.424 176.453 176.117 -0.147 0.000 1.051 19 I CA -0.006 61.210 61.300 -0.141 0.000 1.375 19 I CB 0.147 38.088 38.000 -0.099 0.000 1.407 19 I HN 0.537 nan 8.210 nan 0.000 0.516 20 R N 5.036 125.355 120.500 -0.301 0.000 2.888 20 R HA 0.528 4.868 4.340 0.000 0.000 0.264 20 R C -1.321 174.943 176.300 -0.060 0.000 1.045 20 R CA -0.934 55.068 56.100 -0.163 0.000 0.962 20 R CB 1.707 31.811 30.300 -0.327 0.000 1.210 20 R HN 0.294 nan 8.270 nan 0.000 0.479 21 Y N 0.527 121.033 120.300 0.343 0.000 2.446 21 Y HA 0.501 5.052 4.550 0.000 0.000 0.338 21 Y C 0.119 176.479 175.900 0.766 0.000 1.055 21 Y CA -0.692 57.701 58.100 0.489 0.000 1.101 21 Y CB 1.347 39.996 38.460 0.315 0.000 1.221 21 Y HN 0.476 nan 8.280 nan 0.000 0.460 22 F N 0.257 120.564 119.950 0.595 0.000 2.599 22 F HA 0.557 5.084 4.527 0.000 0.000 0.311 22 F C -1.821 174.205 175.800 0.378 0.000 1.076 22 F CA -2.030 56.246 58.000 0.461 0.000 0.937 22 F CB 0.794 39.849 39.000 0.091 0.000 1.282 22 F HN 0.391 nan 8.300 nan 0.000 0.460 23 Y N 3.366 123.786 120.300 0.199 0.000 2.393 23 Y HA 0.320 4.871 4.550 0.001 0.000 0.338 23 Y C -0.150 175.715 175.900 -0.058 0.000 1.029 23 Y CA -0.405 57.678 58.100 -0.027 0.000 1.239 23 Y CB 0.354 38.856 38.460 0.070 0.000 1.170 23 Y HN 0.772 nan 8.280 nan 0.000 0.515 24 N N 4.944 123.167 118.700 -0.794 0.000 2.437 24 N HA 0.209 4.949 4.740 0.000 0.000 0.243 24 N C 0.197 175.302 175.510 -0.675 0.000 1.041 24 N CA 0.428 53.182 53.050 -0.494 0.000 0.940 24 N CB 1.352 39.583 38.487 -0.425 0.000 1.133 24 N HN 0.872 nan 8.380 nan 0.000 0.506 25 A N 4.314 126.930 122.820 -0.341 0.000 2.067 25 A HA -0.055 4.265 4.320 0.000 0.000 0.217 25 A C 2.021 179.533 177.584 -0.121 0.000 1.156 25 A CA 0.797 52.705 52.037 -0.214 0.000 0.683 25 A CB -0.180 18.887 19.000 0.113 0.000 0.808 25 A HN 0.726 nan 8.150 nan 0.000 0.455 26 K N -0.052 120.292 120.400 -0.094 0.000 2.062 26 K HA -0.012 4.308 4.320 0.000 0.000 0.205 26 K C 1.984 178.535 176.600 -0.081 0.000 1.051 26 K CA 1.139 57.392 56.287 -0.056 0.000 0.941 26 K CB -0.234 32.250 32.500 -0.025 0.000 0.719 26 K HN 0.343 nan 8.250 nan 0.000 0.440 27 A N 0.279 123.019 122.820 -0.134 0.000 2.021 27 A HA 0.146 4.467 4.320 0.000 0.000 0.216 27 A C 1.326 178.826 177.584 -0.140 0.000 1.163 27 A CA 1.058 53.022 52.037 -0.122 0.000 0.676 27 A CB -0.400 18.522 19.000 -0.130 0.000 0.818 27 A HN 0.548 nan 8.150 nan 0.000 0.453 28 G N -1.298 107.359 108.800 -0.239 0.000 2.212 28 G HA2 -0.172 3.788 3.960 0.000 0.000 0.255 28 G HA3 -0.172 3.788 3.960 0.000 0.000 0.255 28 G C -0.175 174.649 174.900 -0.126 0.000 1.062 28 G CA 0.569 45.575 45.100 -0.158 0.000 0.815 28 G HN 0.560 nan 8.290 nan 0.000 0.497 29 L N -1.733 119.310 121.223 -0.299 0.000 2.479 29 L HA 0.552 4.892 4.340 0.000 0.000 0.255 29 L C 0.121 176.850 176.870 -0.234 0.000 1.026 29 L CA -1.255 53.494 54.840 -0.153 0.000 0.842 29 L CB 2.209 44.204 42.059 -0.107 0.000 1.444 29 L HN 0.160 nan 8.230 nan 0.000 0.409 30 c N 1.056 119.618 118.600 -0.063 0.000 2.369 30 c HA 0.534 5.104 4.570 0.000 0.000 0.358 30 c C 0.087 174.165 174.090 -0.020 0.000 1.274 30 c CA -0.412 55.890 56.329 -0.045 0.000 1.935 30 c CB 0.697 43.257 42.510 0.083 0.000 2.431 30 c HN 0.635 nan 8.230 nan 0.000 0.545 31 Q N 0.687 120.362 119.800 -0.209 0.000 2.416 31 Q HA 0.589 4.929 4.340 0.000 0.000 0.279 31 Q C -0.197 175.812 176.000 0.014 0.000 1.101 31 Q CA -0.477 55.247 55.803 -0.132 0.000 0.830 31 Q CB 2.187 30.760 28.738 -0.274 0.000 1.402 31 Q HN 0.812 nan 8.270 nan 0.000 0.445 32 T N -1.233 113.325 114.554 0.006 0.000 2.922 32 T HA 0.727 5.077 4.350 0.000 0.000 0.285 32 T C -0.501 174.409 174.700 0.350 0.000 1.005 32 T CA -0.533 61.541 62.100 -0.044 0.000 1.061 32 T CB 0.478 69.186 68.868 -0.266 0.000 1.007 32 T HN 0.475 nan 8.240 nan 0.000 0.502 33 F N -0.896 119.103 119.950 0.080 0.000 2.662 33 F HA 0.735 5.262 4.527 0.000 0.000 0.312 33 F C -1.832 173.991 175.800 0.039 0.000 1.113 33 F CA -1.858 56.186 58.000 0.073 0.000 0.951 33 F CB 0.799 39.822 39.000 0.038 0.000 1.344 33 F HN 0.438 nan 8.300 nan 0.000 0.462 34 V N 3.055 122.943 119.914 -0.044 0.000 2.350 34 V HA 0.260 4.380 4.120 0.000 0.000 0.276 34 V C -1.048 174.956 176.094 -0.151 0.000 1.028 34 V CA -0.572 61.636 62.300 -0.154 0.000 0.860 34 V CB 0.651 32.445 31.823 -0.049 0.000 0.990 34 V HN 0.776 nan 8.190 nan 0.000 0.453 35 Y N 3.550 123.592 120.300 -0.430 0.000 2.323 35 Y HA 0.624 5.174 4.550 0.000 0.000 0.331 35 Y C 1.150 176.964 175.900 -0.142 0.000 1.092 35 Y CA -0.735 57.198 58.100 -0.277 0.000 1.150 35 Y CB 1.956 40.187 38.460 -0.382 0.000 1.200 35 Y HN 0.599 nan 8.280 nan 0.000 0.472 36 G N 1.967 110.406 108.800 -0.602 0.000 2.813 36 G HA2 0.302 4.262 3.960 0.000 0.000 0.209 36 G HA3 0.302 4.262 3.960 0.000 0.000 0.209 36 G C 1.013 175.508 174.900 -0.675 0.000 1.150 36 G CA 0.240 45.033 45.100 -0.512 0.000 0.785 36 G HN 1.683 nan 8.290 nan 0.000 0.535 37 G N -1.567 106.426 108.800 -1.344 0.000 2.176 37 G HA2 -0.201 3.759 3.960 0.000 0.000 0.232 37 G HA3 -0.201 3.759 3.960 0.000 0.000 0.232 37 G C 0.388 175.073 174.900 -0.358 0.000 0.986 37 G CA 0.489 45.119 45.100 -0.784 0.000 0.643 37 G HN 1.522 nan 8.290 nan 0.000 0.522 38 c N -2.050 116.374 118.600 -0.294 0.000 2.898 38 c HA 0.879 5.449 4.570 0.000 0.000 0.304 38 c C 0.865 175.094 174.090 0.232 0.000 1.237 38 c CA -0.348 56.005 56.329 0.040 0.000 1.529 38 c CB 1.838 44.347 42.510 -0.003 0.000 2.021 38 c HN 1.021 nan 8.230 nan 0.000 0.474 39 R N 0.098 120.745 120.500 0.246 0.000 3.531 39 R HA -0.143 4.197 4.340 0.000 0.000 0.280 39 R C 0.486 176.995 176.300 0.348 0.000 1.130 39 R CA 0.986 57.241 56.100 0.258 0.000 0.757 39 R CB -2.042 28.422 30.300 0.274 0.000 1.218 39 R HN 1.515 nan 8.270 nan 0.000 0.454 40 A N 1.412 124.425 122.820 0.321 0.000 2.565 40 A HA 0.108 4.428 4.320 0.000 0.000 0.237 40 A C 0.827 178.419 177.584 0.013 0.000 1.053 40 A CA 0.665 52.768 52.037 0.110 0.000 0.755 40 A CB 0.352 19.234 19.000 -0.197 0.000 0.980 40 A HN 0.304 nan 8.150 nan 0.000 0.506 41 K N 1.005 121.402 120.400 -0.005 0.000 2.209 41 K HA 0.334 4.654 4.320 0.000 0.000 0.238 41 K C 0.996 177.477 176.600 -0.197 0.000 1.028 41 K CA -0.744 55.472 56.287 -0.117 0.000 0.935 41 K CB 0.714 33.143 32.500 -0.118 0.000 1.162 41 K HN 0.669 nan 8.250 nan 0.000 0.485 42 R N 0.464 120.796 120.500 -0.280 0.000 2.153 42 R HA -0.036 4.304 4.340 0.000 0.000 0.218 42 R C 0.662 176.726 176.300 -0.393 0.000 1.072 42 R CA 0.444 56.224 56.100 -0.535 0.000 0.990 42 R CB -0.148 29.485 30.300 -1.113 0.000 0.889 42 R HN 0.369 nan 8.270 nan 0.000 0.452 43 N N 2.075 120.761 118.700 -0.023 0.000 3.178 43 N HA -0.047 4.694 4.740 0.000 0.000 0.300 43 N C -1.357 174.196 175.510 0.073 0.000 1.242 43 N CA 0.161 53.328 53.050 0.196 0.000 1.192 43 N CB -0.300 38.410 38.487 0.373 0.000 1.463 43 N HN 0.067 nan 8.380 nan 0.000 0.539 44 N N 2.300 120.804 118.700 -0.327 0.000 2.752 44 N HA 0.168 4.909 4.740 0.000 0.000 0.268 44 N C -1.945 173.337 175.510 -0.380 0.000 1.190 44 N CA -0.249 52.760 53.050 -0.067 0.000 0.897 44 N CB -0.002 38.425 38.487 -0.100 0.000 1.515 44 N HN -0.032 nan 8.380 nan 0.000 0.567 45 F N 1.234 121.337 119.950 0.254 0.000 2.577 45 F HA 0.481 5.008 4.527 0.000 0.000 0.318 45 F C 1.672 177.597 175.800 0.208 0.000 1.065 45 F CA -0.847 57.267 58.000 0.190 0.000 0.929 45 F CB 2.125 41.243 39.000 0.197 0.000 1.237 45 F HN 0.292 nan 8.300 nan 0.000 0.468 46 K N 0.194 120.786 120.400 0.320 0.000 2.400 46 K HA 0.122 4.442 4.320 0.000 0.000 0.194 46 K C -0.255 176.488 176.600 0.239 0.000 1.033 46 K CA 0.464 56.896 56.287 0.242 0.000 1.021 46 K CB 0.263 32.849 32.500 0.144 0.000 0.808 46 K HN 0.676 nan 8.250 nan 0.000 0.505 47 S N -2.580 113.197 115.700 0.128 0.000 2.579 47 S HA 0.506 4.976 4.470 0.000 0.000 0.272 47 S C 0.522 174.766 174.600 -0.593 0.000 1.141 47 S CA -0.572 57.505 58.200 -0.205 0.000 0.843 47 S CB 1.614 64.748 63.200 -0.110 0.000 1.122 47 S HN -0.005 nan 8.310 nan 0.000 0.468 48 A N 0.953 123.126 122.820 -1.078 0.000 1.940 48 A HA -0.099 4.221 4.320 0.000 0.000 0.219 48 A C 1.952 179.308 177.584 -0.379 0.000 1.176 48 A CA 1.976 53.541 52.037 -0.786 0.000 0.631 48 A CB -1.142 17.515 19.000 -0.572 0.000 0.814 48 A HN 1.003 nan 8.150 nan 0.000 0.446 49 E N -0.450 119.581 120.200 -0.281 0.000 2.077 49 E HA -0.274 4.076 4.350 0.000 0.000 0.193 49 E C 1.643 178.126 176.600 -0.196 0.000 0.989 49 E CA 1.484 57.772 56.400 -0.186 0.000 0.800 49 E CB -0.195 29.432 29.700 -0.122 0.000 0.746 49 E HN 0.539 nan 8.360 nan 0.000 0.452 50 D N -0.229 120.063 120.400 -0.180 0.000 2.117 50 D HA -0.152 4.488 4.640 0.000 0.000 0.198 50 D C 2.012 178.010 176.300 -0.503 0.000 0.982 50 D CA 1.101 55.005 54.000 -0.159 0.000 0.828 50 D CB -0.428 40.402 40.800 0.049 0.000 0.967 50 D HN 0.268 nan 8.370 nan 0.000 0.464 51 c N -0.252 117.904 118.600 -0.741 0.000 2.413 51 c HA -0.077 4.493 4.570 0.000 0.000 0.276 51 c C 2.767 176.468 174.090 -0.648 0.000 1.236 51 c CA 0.601 56.191 56.329 -1.233 0.000 1.735 51 c CB -1.337 40.842 42.510 -0.552 0.000 2.031 51 c HN 0.375 nan 8.230 nan 0.000 0.474 52 L N 0.393 121.398 121.223 -0.363 0.000 2.093 52 L HA -0.085 4.255 4.340 0.000 0.000 0.208 52 L C 2.963 179.691 176.870 -0.237 0.000 1.085 52 L CA 1.769 56.468 54.840 -0.235 0.000 0.755 52 L CB -0.801 41.169 42.059 -0.148 0.000 0.904 52 L HN 0.388 nan 8.230 nan 0.000 0.435 53 R N -0.323 120.045 120.500 -0.220 0.000 2.091 53 R HA -0.162 4.178 4.340 0.000 0.000 0.238 53 R C 2.092 178.295 176.300 -0.162 0.000 1.136 53 R CA 2.091 58.097 56.100 -0.157 0.000 0.959 53 R CB -0.217 30.017 30.300 -0.111 0.000 0.856 53 R HN 0.261 nan 8.270 nan 0.000 0.437 54 T N -0.937 113.490 114.554 -0.212 0.000 2.851 54 T HA -0.047 4.303 4.350 0.000 0.000 0.262 54 T C 1.650 176.220 174.700 -0.218 0.000 1.043 54 T CA 1.145 63.174 62.100 -0.117 0.000 1.140 54 T CB 0.041 68.948 68.868 0.064 0.000 0.872 54 T HN 0.369 nan 8.240 nan 0.000 0.446 55 c N 0.923 119.297 118.600 -0.375 0.000 3.230 55 c HA 0.415 4.985 4.570 0.000 0.000 0.300 55 c C 2.805 176.419 174.090 -0.793 0.000 1.292 55 c CA -0.641 55.336 56.329 -0.587 0.000 1.707 55 c CB -0.782 41.329 42.510 -0.665 0.000 2.181 55 c HN 0.672 nan 8.230 nan 0.000 0.655 56 G N 0.849 109.337 108.800 -0.519 0.000 2.448 56 G HA2 0.238 4.199 3.960 0.000 0.000 0.218 56 G HA3 0.238 4.199 3.960 0.000 0.000 0.218 56 G C 0.893 175.655 174.900 -0.229 0.000 1.135 56 G CA 0.874 45.765 45.100 -0.350 0.000 0.784 56 G HN 0.585 nan 8.290 nan 0.000 0.543 57 G N 0.403 109.074 108.800 -0.214 0.000 2.406 57 G HA2 0.542 4.502 3.960 0.000 0.000 0.251 57 G HA3 0.542 4.502 3.960 0.000 0.000 0.251 57 G C 0.720 175.544 174.900 -0.126 0.000 1.271 57 G CA 0.223 45.239 45.100 -0.139 0.000 0.859 57 G HN 0.609 nan 8.290 nan 0.000 0.540 58 A N 0.000 122.774 122.820 -0.077 0.000 2.254 58 A HA 0.000 4.320 4.320 0.000 0.000 0.244 58 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 58 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486