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 3fp6_1_I DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGGA 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 0.000 176.166 176.300 -0.223 0.000 0.893 1 R CA 0.000 55.986 56.100 -0.190 0.000 0.921 1 R CB 0.000 30.147 30.300 -0.256 0.000 0.687 2 P HA 0.068 nan 4.420 nan 0.000 0.267 2 P C -0.119 176.901 177.300 -0.466 0.000 1.200 2 P CA -0.060 62.763 63.100 -0.461 0.000 0.772 2 P CB 0.558 31.732 31.700 -0.876 0.000 0.855 3 D N 1.906 122.149 120.400 -0.261 0.000 2.149 3 D HA -0.243 4.397 4.640 0.001 0.000 0.198 3 D C 1.475 177.732 176.300 -0.072 0.000 0.990 3 D CA 1.453 55.385 54.000 -0.114 0.000 0.839 3 D CB -1.110 39.684 40.800 -0.009 0.000 0.948 3 D HN 0.523 nan 8.370 nan 0.000 0.460 4 F N 0.563 120.534 119.950 0.035 0.000 2.333 4 F HA 0.019 4.546 4.527 0.000 0.000 0.300 4 F C 1.984 177.843 175.800 0.097 0.000 1.083 4 F CA -0.234 57.791 58.000 0.042 0.000 1.395 4 F CB -1.230 37.782 39.000 0.021 0.000 1.056 4 F HN 0.011 nan 8.300 nan 0.000 0.529 5 c N 1.277 119.779 118.600 -0.163 0.000 2.432 5 c HA 0.032 4.602 4.570 0.001 0.000 0.282 5 c C 2.561 176.786 174.090 0.226 0.000 1.388 5 c CA 0.446 56.823 56.329 0.080 0.000 1.777 5 c CB -1.503 40.899 42.510 -0.180 0.000 1.882 5 c HN 0.583 nan 8.230 nan 0.000 0.520 6 L N 0.093 121.387 121.223 0.119 0.000 2.592 6 L HA 0.131 4.471 4.340 0.001 0.000 0.227 6 L C 0.681 177.620 176.870 0.115 0.000 1.127 6 L CA 0.466 55.383 54.840 0.128 0.000 0.884 6 L CB -0.359 41.739 42.059 0.066 0.000 1.065 6 L HN 0.279 nan 8.230 nan 0.000 0.457 7 E N 1.792 122.068 120.200 0.126 0.000 2.313 7 E HA 0.272 4.623 4.350 0.001 0.000 0.272 7 E C -2.110 174.531 176.600 0.069 0.000 1.038 7 E CA -2.163 54.288 56.400 0.084 0.000 0.863 7 E CB 0.592 30.336 29.700 0.074 0.000 1.060 7 E HN -0.067 nan 8.360 nan 0.000 0.402 8 P HA 0.124 nan 4.420 nan 0.000 0.272 8 P C -2.401 174.766 177.300 -0.222 0.000 1.223 8 P CA -1.123 61.926 63.100 -0.085 0.000 0.784 8 P CB -0.430 31.228 31.700 -0.069 0.000 0.923 9 P HA -0.024 nan 4.420 nan 0.000 0.265 9 P C -1.087 175.929 177.300 -0.475 0.000 1.193 9 P CA 0.429 62.928 63.100 -1.003 0.000 0.765 9 P CB 0.117 30.621 31.700 -1.993 0.000 0.823 10 Y N 2.327 122.384 120.300 -0.405 0.000 2.402 10 Y HA 0.212 4.762 4.550 0.000 0.000 0.332 10 Y C 1.364 177.410 175.900 0.245 0.000 0.960 10 Y CA -0.049 58.020 58.100 -0.051 0.000 1.228 10 Y CB 0.924 39.377 38.460 -0.011 0.000 1.120 10 Y HN 0.287 nan 8.280 nan 0.000 0.491 11 T N 3.940 118.418 114.554 -0.127 0.000 2.821 11 T HA 0.211 4.561 4.350 0.001 0.000 0.267 11 T C 0.760 175.283 174.700 -0.295 0.000 1.046 11 T CA 1.450 63.533 62.100 -0.027 0.000 1.139 11 T CB -0.771 68.056 68.868 -0.068 0.000 0.871 11 T HN 1.154 nan 8.240 nan 0.000 0.454 12 G N 1.352 109.597 108.800 -0.924 0.000 2.756 12 G HA2 -0.120 3.840 3.960 0.001 0.000 0.678 12 G HA3 -0.120 3.840 3.960 0.001 0.000 0.678 12 G C -1.991 172.716 174.900 -0.321 0.000 1.349 12 G CA -0.297 44.381 45.100 -0.703 0.000 0.847 12 G HN 0.146 nan 8.290 nan 0.000 0.548 13 P HA 0.119 nan 4.420 nan 0.000 0.224 13 P C 1.126 178.363 177.300 -0.106 0.000 1.157 13 P CA 0.887 63.933 63.100 -0.090 0.000 0.799 13 P CB 0.060 31.748 31.700 -0.020 0.000 0.809 14 c N 1.315 119.831 118.600 -0.140 0.000 2.689 14 c HA 0.146 4.716 4.570 0.001 0.000 0.409 14 c C 1.609 175.598 174.090 -0.168 0.000 1.293 14 c CA -0.048 56.190 56.329 -0.152 0.000 2.136 14 c CB -0.370 42.029 42.510 -0.186 0.000 2.719 14 c HN 0.219 nan 8.230 nan 0.000 0.644 15 K N 1.229 121.550 120.400 -0.132 0.000 2.681 15 K HA 0.337 4.658 4.320 0.001 0.000 0.211 15 K C 0.401 176.930 176.600 -0.119 0.000 1.075 15 K CA -0.094 56.123 56.287 -0.117 0.000 1.141 15 K CB 0.257 32.708 32.500 -0.082 0.000 0.896 15 K HN 0.743 nan 8.250 nan 0.000 0.470 16 A N 1.388 124.114 122.820 -0.157 0.000 2.246 16 A HA 0.394 4.714 4.320 0.001 0.000 0.291 16 A C -0.326 177.172 177.584 -0.144 0.000 1.103 16 A CA -0.523 51.431 52.037 -0.139 0.000 0.844 16 A CB 0.510 19.416 19.000 -0.155 0.000 1.136 16 A HN 0.347 nan 8.150 nan 0.000 0.500 17 R N 0.971 121.404 120.500 -0.111 0.000 2.335 17 R HA 0.507 4.848 4.340 0.001 0.000 0.302 17 R C -1.761 174.482 176.300 -0.096 0.000 1.147 17 R CA -0.132 55.907 56.100 -0.101 0.000 1.111 17 R CB -0.035 30.222 30.300 -0.072 0.000 1.122 17 R HN 0.650 nan 8.270 nan 0.000 0.557 18 I N 5.266 125.767 120.570 -0.115 0.000 2.355 18 I HA 0.281 4.452 4.170 0.001 0.000 0.288 18 I C 0.129 176.176 176.117 -0.117 0.000 0.999 18 I CA -0.936 60.320 61.300 -0.072 0.000 1.163 18 I CB 1.679 39.676 38.000 -0.005 0.000 1.316 18 I HN 0.329 nan 8.210 nan 0.000 0.454 19 I N 6.858 127.358 120.570 -0.118 0.000 2.436 19 I HA 0.265 4.435 4.170 0.001 0.000 0.289 19 I C 0.481 176.471 176.117 -0.212 0.000 1.083 19 I CA 0.203 61.389 61.300 -0.190 0.000 1.372 19 I CB -0.201 37.714 38.000 -0.142 0.000 1.408 19 I HN 0.543 nan 8.210 nan 0.000 0.516 20 R N 5.195 125.465 120.500 -0.383 0.000 2.888 20 R HA 0.521 4.862 4.340 0.001 0.000 0.264 20 R C -1.243 175.023 176.300 -0.056 0.000 1.045 20 R CA -0.953 55.015 56.100 -0.220 0.000 0.962 20 R CB 1.661 31.757 30.300 -0.340 0.000 1.210 20 R HN 0.292 nan 8.270 nan 0.000 0.479 21 Y N 0.533 121.051 120.300 0.364 0.000 2.420 21 Y HA 0.494 5.044 4.550 0.001 0.000 0.334 21 Y C 0.127 176.504 175.900 0.795 0.000 1.094 21 Y CA -0.590 57.818 58.100 0.512 0.000 1.126 21 Y CB 1.369 40.020 38.460 0.318 0.000 1.217 21 Y HN 0.472 nan 8.280 nan 0.000 0.462 22 F N 0.365 120.695 119.950 0.633 0.000 2.613 22 F HA 0.531 5.059 4.527 0.001 0.000 0.310 22 F C -1.950 174.078 175.800 0.381 0.000 1.085 22 F CA -2.010 56.270 58.000 0.468 0.000 0.945 22 F CB 0.781 39.815 39.000 0.057 0.000 1.298 22 F HN 0.383 nan 8.300 nan 0.000 0.455 23 Y N 3.342 123.731 120.300 0.148 0.000 2.365 23 Y HA 0.352 4.902 4.550 0.001 0.000 0.340 23 Y C -0.248 175.586 175.900 -0.110 0.000 1.016 23 Y CA -0.522 57.538 58.100 -0.067 0.000 1.196 23 Y CB 0.453 38.944 38.460 0.052 0.000 1.167 23 Y HN 0.771 nan 8.280 nan 0.000 0.509 24 N N 5.207 123.397 118.700 -0.850 0.000 2.500 24 N HA 0.198 4.938 4.740 0.001 0.000 0.236 24 N C 0.485 175.559 175.510 -0.727 0.000 1.022 24 N CA 0.504 53.238 53.050 -0.526 0.000 0.935 24 N CB 1.238 39.466 38.487 -0.432 0.000 1.147 24 N HN 0.923 nan 8.380 nan 0.000 0.512 25 A N 4.248 126.808 122.820 -0.433 0.000 1.908 25 A HA -0.208 4.112 4.320 0.001 0.000 0.218 25 A C 2.264 179.761 177.584 -0.146 0.000 1.181 25 A CA 2.427 54.327 52.037 -0.227 0.000 0.627 25 A CB -0.734 18.308 19.000 0.070 0.000 0.818 25 A HN 0.703 nan 8.150 nan 0.000 0.445 26 K N -0.686 119.652 120.400 -0.102 0.000 2.057 26 K HA 0.221 4.541 4.320 0.001 0.000 0.207 26 K C 2.285 178.835 176.600 -0.083 0.000 1.049 26 K CA 1.917 58.169 56.287 -0.059 0.000 0.931 26 K CB -1.246 31.238 32.500 -0.026 0.000 0.714 26 K HN 0.957 nan 8.250 nan 0.000 0.440 27 A N -0.900 121.837 122.820 -0.140 0.000 2.072 27 A HA 0.425 4.746 4.320 0.001 0.000 0.216 27 A C 2.184 179.678 177.584 -0.149 0.000 1.156 27 A CA 1.294 53.252 52.037 -0.131 0.000 0.701 27 A CB -0.503 18.412 19.000 -0.142 0.000 0.816 27 A HN 1.653 nan 8.150 nan 0.000 0.458 28 G N -1.409 107.249 108.800 -0.237 0.000 2.160 28 G HA2 -0.067 3.893 3.960 0.001 0.000 0.251 28 G HA3 -0.067 3.893 3.960 0.001 0.000 0.251 28 G C -0.132 174.708 174.900 -0.100 0.000 1.008 28 G CA 0.758 45.781 45.100 -0.130 0.000 0.724 28 G HN 1.558 nan 8.290 nan 0.000 0.514 29 L N -4.309 116.730 121.223 -0.307 0.000 2.720 29 L HA 0.821 5.162 4.340 0.001 0.000 0.261 29 L C 0.136 176.851 176.870 -0.259 0.000 1.046 29 L CA -1.772 52.985 54.840 -0.139 0.000 0.886 29 L CB 0.290 42.304 42.059 -0.076 0.000 1.493 29 L HN 0.108 nan 8.230 nan 0.000 0.407 30 c N 0.495 119.047 118.600 -0.079 0.000 2.452 30 c HA 0.770 5.340 4.570 0.001 0.000 0.379 30 c C 0.181 174.235 174.090 -0.060 0.000 1.275 30 c CA -0.072 56.204 56.329 -0.088 0.000 2.056 30 c CB 0.426 42.962 42.510 0.044 0.000 2.506 30 c HN 0.785 nan 8.230 nan 0.000 0.560 31 Q N 0.291 119.953 119.800 -0.229 0.000 2.587 31 Q HA 0.573 4.914 4.340 0.001 0.000 0.293 31 Q C -0.383 175.687 176.000 0.117 0.000 1.083 31 Q CA -0.571 55.191 55.803 -0.067 0.000 0.792 31 Q CB 2.025 30.658 28.738 -0.174 0.000 1.484 31 Q HN 0.803 nan 8.270 nan 0.000 0.446 32 T N -1.252 113.361 114.554 0.099 0.000 2.918 32 T HA 0.736 5.087 4.350 0.001 0.000 0.283 32 T C -0.501 174.443 174.700 0.408 0.000 1.001 32 T CA -0.502 61.613 62.100 0.026 0.000 1.041 32 T CB 0.454 69.180 68.868 -0.237 0.000 1.028 32 T HN 0.495 nan 8.240 nan 0.000 0.511 33 F N -0.971 119.046 119.950 0.111 0.000 2.711 33 F HA 0.705 5.232 4.527 0.000 0.000 0.313 33 F C -1.806 174.007 175.800 0.022 0.000 1.141 33 F CA -1.767 56.266 58.000 0.054 0.000 0.941 33 F CB 0.804 39.762 39.000 -0.070 0.000 1.349 33 F HN 0.429 nan 8.300 nan 0.000 0.464 34 V N 3.194 123.080 119.914 -0.047 0.000 2.368 34 V HA 0.195 4.315 4.120 0.001 0.000 0.266 34 V C -0.969 175.025 176.094 -0.168 0.000 1.045 34 V CA -0.442 61.758 62.300 -0.166 0.000 0.899 34 V CB 0.336 32.130 31.823 -0.049 0.000 1.006 34 V HN 0.727 nan 8.190 nan 0.000 0.470 35 Y N 3.774 123.777 120.300 -0.494 0.000 2.323 35 Y HA 0.595 5.145 4.550 0.000 0.000 0.331 35 Y C 1.220 177.023 175.900 -0.161 0.000 1.092 35 Y CA -0.789 57.132 58.100 -0.298 0.000 1.150 35 Y CB 1.857 40.090 38.460 -0.378 0.000 1.200 35 Y HN 0.591 nan 8.280 nan 0.000 0.472 36 G N 2.181 110.656 108.800 -0.543 0.000 2.534 36 G HA2 0.253 4.214 3.960 0.001 0.000 0.217 36 G HA3 0.253 4.214 3.960 0.001 0.000 0.217 36 G C 1.017 175.507 174.900 -0.683 0.000 1.128 36 G CA 0.455 45.244 45.100 -0.517 0.000 0.784 36 G HN 1.654 nan 8.290 nan 0.000 0.542 37 G N -1.943 106.031 108.800 -1.377 0.000 2.211 37 G HA2 -0.131 3.830 3.960 0.001 0.000 0.201 37 G HA3 -0.131 3.830 3.960 0.001 0.000 0.201 37 G C 0.325 174.961 174.900 -0.440 0.000 0.997 37 G CA 0.314 44.937 45.100 -0.795 0.000 0.652 37 G HN 1.556 nan 8.290 nan 0.000 0.500 38 c N -1.986 116.379 118.600 -0.392 0.000 3.288 38 c HA 0.856 5.426 4.570 0.001 0.000 0.318 38 c C 0.676 174.888 174.090 0.204 0.000 1.356 38 c CA -0.318 56.023 56.329 0.021 0.000 1.359 38 c CB 1.812 44.310 42.510 -0.020 0.000 1.688 38 c HN 1.091 nan 8.230 nan 0.000 0.467 39 R N -0.548 120.083 120.500 0.219 0.000 3.416 39 R HA -0.143 4.198 4.340 0.001 0.000 0.263 39 R C 0.373 176.890 176.300 0.362 0.000 1.053 39 R CA 1.142 57.388 56.100 0.242 0.000 0.705 39 R CB -2.462 27.980 30.300 0.237 0.000 1.124 39 R HN 1.743 nan 8.270 nan 0.000 0.444 40 A N 1.005 124.026 122.820 0.335 0.000 2.498 40 A HA 0.259 4.579 4.320 0.001 0.000 0.239 40 A C 0.826 178.447 177.584 0.060 0.000 1.068 40 A CA 0.332 52.477 52.037 0.181 0.000 0.766 40 A CB 0.474 19.339 19.000 -0.225 0.000 1.003 40 A HN 0.308 nan 8.150 nan 0.000 0.497 41 K N 0.421 120.855 120.400 0.056 0.000 2.209 41 K HA 0.307 4.627 4.320 0.001 0.000 0.238 41 K C 1.045 177.529 176.600 -0.194 0.000 1.028 41 K CA -0.687 55.543 56.287 -0.095 0.000 0.935 41 K CB 0.701 33.129 32.500 -0.120 0.000 1.162 41 K HN 0.676 nan 8.250 nan 0.000 0.485 42 R N 0.431 120.758 120.500 -0.288 0.000 2.189 42 R HA -0.062 4.279 4.340 0.001 0.000 0.218 42 R C 0.648 176.681 176.300 -0.445 0.000 1.074 42 R CA 0.602 56.362 56.100 -0.566 0.000 0.991 42 R CB -0.157 29.435 30.300 -1.180 0.000 0.883 42 R HN 0.336 nan 8.270 nan 0.000 0.457 43 N N 1.879 120.550 118.700 -0.048 0.000 3.245 43 N HA -0.031 4.709 4.740 0.001 0.000 0.296 43 N C -1.403 174.126 175.510 0.033 0.000 1.254 43 N CA 0.091 53.252 53.050 0.183 0.000 1.190 43 N CB -0.243 38.451 38.487 0.346 0.000 1.460 43 N HN 0.066 nan 8.380 nan 0.000 0.538 44 N N 2.198 120.661 118.700 -0.394 0.000 2.616 44 N HA 0.201 4.941 4.740 0.001 0.000 0.281 44 N C -1.916 173.293 175.510 -0.502 0.000 1.145 44 N CA -0.227 52.749 53.050 -0.123 0.000 0.919 44 N CB 0.238 38.639 38.487 -0.144 0.000 1.509 44 N HN -0.034 nan 8.380 nan 0.000 0.537 45 F N 1.295 121.395 119.950 0.250 0.000 2.577 45 F HA 0.494 5.021 4.527 0.000 0.000 0.318 45 F C 1.581 177.509 175.800 0.213 0.000 1.065 45 F CA -0.795 57.315 58.000 0.184 0.000 0.929 45 F CB 2.027 41.138 39.000 0.186 0.000 1.237 45 F HN 0.215 nan 8.300 nan 0.000 0.468 46 K N 0.161 120.755 120.400 0.324 0.000 2.487 46 K HA 0.127 4.448 4.320 0.001 0.000 0.192 46 K C 0.080 176.847 176.600 0.279 0.000 1.027 46 K CA 0.372 56.811 56.287 0.254 0.000 1.054 46 K CB 0.316 32.904 32.500 0.148 0.000 0.824 46 K HN 0.523 nan 8.250 nan 0.000 0.510 47 S N -1.666 114.161 115.700 0.211 0.000 2.550 47 S HA 0.486 4.957 4.470 0.001 0.000 0.270 47 S C 0.333 174.643 174.600 -0.482 0.000 1.145 47 S CA -0.462 57.674 58.200 -0.108 0.000 0.852 47 S CB 1.826 64.990 63.200 -0.059 0.000 1.119 47 S HN 0.013 nan 8.310 nan 0.000 0.465 48 A N 2.251 124.453 122.820 -1.030 0.000 1.930 48 A HA 0.174 4.494 4.320 0.001 0.000 0.217 48 A C 2.186 179.528 177.584 -0.403 0.000 1.175 48 A CA 2.098 53.611 52.037 -0.873 0.000 0.627 48 A CB -1.777 16.765 19.000 -0.763 0.000 0.815 48 A HN 1.362 nan 8.150 nan 0.000 0.443 49 E N 0.222 120.243 120.200 -0.298 0.000 2.051 49 E HA -0.263 4.088 4.350 0.001 0.000 0.192 49 E C 1.699 178.180 176.600 -0.197 0.000 0.991 49 E CA 1.595 57.879 56.400 -0.193 0.000 0.799 49 E CB -0.870 28.752 29.700 -0.129 0.000 0.748 49 E HN 0.613 nan 8.360 nan 0.000 0.449 50 D N -0.450 119.842 120.400 -0.181 0.000 2.117 50 D HA -0.117 4.523 4.640 0.001 0.000 0.197 50 D C 2.118 178.130 176.300 -0.478 0.000 0.987 50 D CA 1.409 55.313 54.000 -0.160 0.000 0.829 50 D CB -0.714 40.106 40.800 0.033 0.000 0.961 50 D HN 0.558 nan 8.370 nan 0.000 0.460 51 c N 0.438 118.608 118.600 -0.716 0.000 2.432 51 c HA -0.105 4.466 4.570 0.001 0.000 0.277 51 c C 2.551 176.249 174.090 -0.653 0.000 1.249 51 c CA 0.522 56.097 56.329 -1.258 0.000 1.725 51 c CB -0.870 41.289 42.510 -0.586 0.000 2.028 51 c HN 0.240 nan 8.230 nan 0.000 0.477 52 M N 0.443 119.828 119.600 -0.358 0.000 2.229 52 M HA -0.048 4.432 4.480 0.001 0.000 0.264 52 M C 2.303 178.465 176.300 -0.229 0.000 1.063 52 M CA 1.356 56.520 55.300 -0.226 0.000 1.114 52 M CB -1.488 31.029 32.600 -0.138 0.000 1.387 52 M HN 0.544 nan 8.290 nan 0.000 0.420 53 R N -0.365 120.002 120.500 -0.222 0.000 2.075 53 R HA -0.108 4.233 4.340 0.001 0.000 0.232 53 R C 1.778 177.988 176.300 -0.150 0.000 1.126 53 R CA 1.915 57.923 56.100 -0.154 0.000 0.963 53 R CB -0.042 30.191 30.300 -0.112 0.000 0.858 53 R HN 0.272 nan 8.270 nan 0.000 0.435 54 T N -0.912 113.526 114.554 -0.193 0.000 2.894 54 T HA -0.033 4.317 4.350 0.001 0.000 0.258 54 T C 1.584 176.194 174.700 -0.150 0.000 1.043 54 T CA 1.055 63.109 62.100 -0.078 0.000 1.141 54 T CB 0.071 69.005 68.868 0.110 0.000 0.873 54 T HN 0.354 nan 8.240 nan 0.000 0.449 55 c N 1.170 119.582 118.600 -0.314 0.000 3.228 55 c HA 0.417 4.987 4.570 0.001 0.000 0.290 55 c C 2.778 176.363 174.090 -0.841 0.000 1.301 55 c CA -0.814 55.197 56.329 -0.531 0.000 1.703 55 c CB -0.885 41.334 42.510 -0.485 0.000 2.141 55 c HN 0.668 nan 8.230 nan 0.000 0.656 56 G N 1.013 109.505 108.800 -0.514 0.000 2.448 56 G HA2 0.333 4.294 3.960 0.001 0.000 0.219 56 G HA3 0.333 4.294 3.960 0.001 0.000 0.219 56 G C 1.123 175.861 174.900 -0.271 0.000 1.127 56 G CA 1.347 46.234 45.100 -0.355 0.000 0.766 56 G HN 0.898 nan 8.290 nan 0.000 0.552 57 G N -0.690 107.955 108.800 -0.258 0.000 2.539 57 G HA2 0.320 4.280 3.960 0.001 0.000 0.256 57 G HA3 0.320 4.280 3.960 0.001 0.000 0.256 57 G C 0.099 174.935 174.900 -0.105 0.000 1.233 57 G CA 0.615 45.613 45.100 -0.171 0.000 0.936 57 G HN 1.719 nan 8.290 nan 0.000 0.571 58 A N 0.000 122.776 122.820 -0.073 0.000 2.254 58 A HA 0.000 4.320 4.320 0.001 0.000 0.244 58 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 58 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486