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 1d0d_1_B 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 0.000 176.151 176.300 -0.248 0.000 0.893 1 R CA 0.000 55.970 56.100 -0.217 0.000 0.921 1 R CB 0.000 30.125 30.300 -0.292 0.000 0.687 2 P HA 0.101 nan 4.420 nan 0.000 0.266 2 P C -0.296 176.721 177.300 -0.472 0.000 1.195 2 P CA -0.226 62.580 63.100 -0.489 0.000 0.768 2 P CB 0.541 31.662 31.700 -0.965 0.000 0.838 3 D N 1.197 121.445 120.400 -0.253 0.000 2.218 3 D HA -0.128 4.513 4.640 0.002 0.000 0.204 3 D C 1.565 177.833 176.300 -0.053 0.000 0.976 3 D CA 1.162 55.095 54.000 -0.112 0.000 0.853 3 D CB -0.384 40.408 40.800 -0.013 0.000 0.939 3 D HN 0.506 nan 8.370 nan 0.000 0.481 4 F N 0.128 120.096 119.950 0.031 0.000 2.408 4 F HA -0.049 4.479 4.527 0.002 0.000 0.300 4 F C 2.008 177.861 175.800 0.089 0.000 1.090 4 F CA -0.144 57.879 58.000 0.038 0.000 1.427 4 F CB -1.396 37.615 39.000 0.020 0.000 1.070 4 F HN -0.083 nan 8.300 nan 0.000 0.549 5 c N 1.371 119.903 118.600 -0.113 0.000 2.437 5 c HA 0.043 4.614 4.570 0.002 0.000 0.283 5 c C 2.500 176.730 174.090 0.234 0.000 1.424 5 c CA 0.414 56.797 56.329 0.089 0.000 1.782 5 c CB -1.532 40.854 42.510 -0.207 0.000 1.833 5 c HN 0.579 nan 8.230 nan 0.000 0.532 6 L N 0.159 121.465 121.223 0.139 0.000 2.592 6 L HA 0.167 4.508 4.340 0.002 0.000 0.227 6 L C 0.701 177.653 176.870 0.135 0.000 1.127 6 L CA 0.240 55.170 54.840 0.150 0.000 0.884 6 L CB -0.392 41.717 42.059 0.083 0.000 1.065 6 L HN 0.211 nan 8.230 nan 0.000 0.457 7 E N 1.050 121.338 120.200 0.147 0.000 2.343 7 E HA 0.271 4.622 4.350 0.002 0.000 0.269 7 E C -2.245 174.401 176.600 0.076 0.000 1.047 7 E CA -1.894 54.563 56.400 0.094 0.000 0.874 7 E CB 0.857 30.605 29.700 0.080 0.000 1.033 7 E HN -0.118 nan 8.360 nan 0.000 0.409 8 P HA 0.146 nan 4.420 nan 0.000 0.272 8 P C -2.475 174.679 177.300 -0.244 0.000 1.230 8 P CA -0.945 62.104 63.100 -0.085 0.000 0.788 8 P CB -0.003 31.656 31.700 -0.068 0.000 0.949 9 P HA 0.048 nan 4.420 nan 0.000 0.271 9 P C -1.391 175.620 177.300 -0.483 0.000 1.218 9 P CA 0.222 62.703 63.100 -1.031 0.000 0.780 9 P CB 0.283 30.751 31.700 -2.054 0.000 0.901 10 Y N 1.225 121.245 120.300 -0.466 0.000 2.376 10 Y HA 0.230 4.781 4.550 0.001 0.000 0.326 10 Y C 1.277 177.326 175.900 0.247 0.000 0.970 10 Y CA -0.099 57.959 58.100 -0.071 0.000 1.248 10 Y CB 0.975 39.416 38.460 -0.032 0.000 1.117 10 Y HN 0.262 nan 8.280 nan 0.000 0.476 11 T N 3.633 118.138 114.554 -0.082 0.000 2.777 11 T HA 0.244 4.595 4.350 0.002 0.000 0.266 11 T C 0.745 175.283 174.700 -0.270 0.000 1.040 11 T CA 1.474 63.580 62.100 0.010 0.000 1.141 11 T CB -0.723 68.122 68.868 -0.039 0.000 0.868 11 T HN 1.142 nan 8.240 nan 0.000 0.444 12 G N 1.427 109.716 108.800 -0.852 0.000 2.712 12 G HA2 -0.099 3.861 3.960 0.002 0.000 0.683 12 G HA3 -0.099 3.861 3.960 0.002 0.000 0.683 12 G C -2.177 172.526 174.900 -0.328 0.000 1.320 12 G CA -0.325 44.333 45.100 -0.736 0.000 0.847 12 G HN 0.157 nan 8.290 nan 0.000 0.553 13 P HA 0.215 nan 4.420 nan 0.000 0.245 13 P C 0.811 178.051 177.300 -0.099 0.000 1.212 13 P CA 0.496 63.540 63.100 -0.092 0.000 0.774 13 P CB 0.034 31.721 31.700 -0.021 0.000 0.999 14 c N 1.094 119.609 118.600 -0.142 0.000 2.345 14 c HA 0.312 4.883 4.570 0.002 0.000 0.369 14 c C 1.899 175.893 174.090 -0.160 0.000 1.273 14 c CA -0.384 55.857 56.329 -0.146 0.000 2.310 14 c CB 1.326 43.731 42.510 -0.175 0.000 2.219 14 c HN 0.248 nan 8.230 nan 0.000 0.587 15 K N 0.384 120.703 120.400 -0.136 0.000 2.373 15 K HA 0.460 4.781 4.320 0.002 0.000 0.202 15 K C 0.385 176.909 176.600 -0.127 0.000 1.025 15 K CA -0.009 56.206 56.287 -0.120 0.000 1.115 15 K CB 0.175 32.625 32.500 -0.083 0.000 0.858 15 K HN 0.570 nan 8.250 nan 0.000 0.525 16 A N 1.981 124.701 122.820 -0.167 0.000 2.366 16 A HA 0.255 4.576 4.320 0.002 0.000 0.250 16 A C -0.377 177.114 177.584 -0.155 0.000 1.099 16 A CA -0.392 51.551 52.037 -0.156 0.000 0.794 16 A CB 0.172 19.060 19.000 -0.186 0.000 1.056 16 A HN 0.471 nan 8.150 nan 0.000 0.499 17 R N 0.365 120.794 120.500 -0.119 0.000 2.494 17 R HA 0.411 4.752 4.340 0.002 0.000 0.284 17 R C -1.480 174.763 176.300 -0.096 0.000 1.525 17 R CA 0.145 56.183 56.100 -0.103 0.000 1.460 17 R CB 0.601 30.858 30.300 -0.073 0.000 1.134 17 R HN 0.612 nan 8.270 nan 0.000 0.592 18 I N 3.025 123.526 120.570 -0.115 0.000 2.362 18 I HA 0.332 4.502 4.170 0.002 0.000 0.289 18 I C 0.083 176.123 176.117 -0.128 0.000 0.994 18 I CA -0.986 60.266 61.300 -0.080 0.000 1.158 18 I CB 1.592 39.581 38.000 -0.019 0.000 1.315 18 I HN 0.219 nan 8.210 nan 0.000 0.451 19 I N 6.624 127.118 120.570 -0.126 0.000 2.416 19 I HA 0.319 4.490 4.170 0.002 0.000 0.288 19 I C 0.418 176.396 176.117 -0.232 0.000 1.051 19 I CA -0.002 61.174 61.300 -0.205 0.000 1.375 19 I CB 0.294 38.200 38.000 -0.157 0.000 1.407 19 I HN 0.543 nan 8.210 nan 0.000 0.516 20 R N 5.023 125.276 120.500 -0.412 0.000 2.912 20 R HA 0.518 4.859 4.340 0.002 0.000 0.262 20 R C -1.259 174.954 176.300 -0.145 0.000 1.057 20 R CA -0.943 55.008 56.100 -0.248 0.000 0.981 20 R CB 1.637 31.738 30.300 -0.330 0.000 1.201 20 R HN 0.288 nan 8.270 nan 0.000 0.484 21 Y N 0.520 121.032 120.300 0.353 0.000 2.420 21 Y HA 0.485 5.035 4.550 0.001 0.000 0.334 21 Y C 0.174 176.547 175.900 0.789 0.000 1.094 21 Y CA -0.589 57.809 58.100 0.496 0.000 1.126 21 Y CB 1.309 39.961 38.460 0.319 0.000 1.217 21 Y HN 0.479 nan 8.280 nan 0.000 0.462 22 F N 0.401 120.717 119.950 0.611 0.000 2.599 22 F HA 0.553 5.080 4.527 0.001 0.000 0.311 22 F C -1.847 174.178 175.800 0.375 0.000 1.076 22 F CA -1.835 56.449 58.000 0.472 0.000 0.937 22 F CB 1.085 40.140 39.000 0.092 0.000 1.282 22 F HN 0.433 nan 8.300 nan 0.000 0.460 23 Y N 3.421 123.814 120.300 0.155 0.000 2.365 23 Y HA 0.322 4.874 4.550 0.002 0.000 0.340 23 Y C -0.308 175.503 175.900 -0.147 0.000 1.016 23 Y CA -0.361 57.691 58.100 -0.080 0.000 1.196 23 Y CB 0.535 39.015 38.460 0.033 0.000 1.167 23 Y HN 0.781 nan 8.280 nan 0.000 0.509 24 N N 5.204 123.382 118.700 -0.869 0.000 2.500 24 N HA 0.180 4.921 4.740 0.002 0.000 0.236 24 N C 0.354 175.453 175.510 -0.685 0.000 1.022 24 N CA 0.441 53.166 53.050 -0.542 0.000 0.935 24 N CB 1.421 39.625 38.487 -0.472 0.000 1.147 24 N HN 0.937 nan 8.380 nan 0.000 0.512 25 A N 4.738 127.355 122.820 -0.337 0.000 2.019 25 A HA -0.136 4.185 4.320 0.002 0.000 0.219 25 A C 1.886 179.409 177.584 -0.101 0.000 1.164 25 A CA 1.113 53.071 52.037 -0.133 0.000 0.644 25 A CB -0.110 18.974 19.000 0.140 0.000 0.805 25 A HN 0.653 nan 8.150 nan 0.000 0.449 26 K N 0.048 120.395 120.400 -0.089 0.000 2.097 26 K HA 0.043 4.364 4.320 0.002 0.000 0.205 26 K C 1.964 178.514 176.600 -0.083 0.000 1.050 26 K CA 1.371 57.627 56.287 -0.052 0.000 0.938 26 K CB -0.712 31.774 32.500 -0.023 0.000 0.718 26 K HN 0.440 nan 8.250 nan 0.000 0.442 27 A N 0.228 122.957 122.820 -0.151 0.000 2.044 27 A HA 0.318 4.639 4.320 0.002 0.000 0.213 27 A C 1.566 179.053 177.584 -0.162 0.000 1.169 27 A CA 1.163 53.114 52.037 -0.144 0.000 0.724 27 A CB -0.125 18.782 19.000 -0.155 0.000 0.840 27 A HN 0.377 nan 8.150 nan 0.000 0.463 28 G N -1.662 106.973 108.800 -0.275 0.000 2.141 28 G HA2 -0.054 3.907 3.960 0.002 0.000 0.231 28 G HA3 -0.054 3.907 3.960 0.002 0.000 0.231 28 G C -0.090 174.729 174.900 -0.135 0.000 0.984 28 G CA 0.557 45.566 45.100 -0.152 0.000 0.660 28 G HN 1.490 nan 8.290 nan 0.000 0.525 29 L N -3.651 117.365 121.223 -0.346 0.000 2.630 29 L HA 0.882 5.223 4.340 0.002 0.000 0.258 29 L C 0.177 176.871 176.870 -0.293 0.000 1.072 29 L CA -1.713 53.023 54.840 -0.173 0.000 0.885 29 L CB 0.408 42.416 42.059 -0.086 0.000 1.502 29 L HN 0.110 nan 8.230 nan 0.000 0.406 30 c N 0.490 119.030 118.600 -0.099 0.000 2.452 30 c HA 0.743 5.314 4.570 0.002 0.000 0.379 30 c C 0.195 174.254 174.090 -0.052 0.000 1.275 30 c CA -0.114 56.163 56.329 -0.086 0.000 2.056 30 c CB 0.294 42.840 42.510 0.061 0.000 2.506 30 c HN 0.760 nan 8.230 nan 0.000 0.560 31 Q N 0.432 120.091 119.800 -0.235 0.000 2.495 31 Q HA 0.608 4.949 4.340 0.002 0.000 0.283 31 Q C -0.229 175.826 176.000 0.092 0.000 1.097 31 Q CA -0.555 55.188 55.803 -0.100 0.000 0.836 31 Q CB 1.994 30.596 28.738 -0.227 0.000 1.426 31 Q HN 0.811 nan 8.270 nan 0.000 0.459 32 T N -1.366 113.266 114.554 0.130 0.000 2.934 32 T HA 0.759 5.110 4.350 0.002 0.000 0.283 32 T C -0.521 174.441 174.700 0.437 0.000 1.005 32 T CA -0.587 61.571 62.100 0.096 0.000 1.041 32 T CB 0.538 69.312 68.868 -0.155 0.000 1.042 32 T HN 0.530 nan 8.240 nan 0.000 0.505 33 F N -0.647 119.369 119.950 0.111 0.000 2.686 33 F HA 0.725 5.253 4.527 0.002 0.000 0.311 33 F C -1.502 174.306 175.800 0.014 0.000 1.128 33 F CA -1.701 56.325 58.000 0.043 0.000 0.946 33 F CB 1.171 40.109 39.000 -0.103 0.000 1.336 33 F HN 0.585 nan 8.300 nan 0.000 0.457 34 V N 3.208 123.066 119.914 -0.094 0.000 2.407 34 V HA 0.402 4.523 4.120 0.002 0.000 0.278 34 V C -1.567 174.400 176.094 -0.212 0.000 1.037 34 V CA -0.392 61.782 62.300 -0.210 0.000 0.900 34 V CB 0.901 32.679 31.823 -0.074 0.000 0.983 34 V HN 0.798 nan 8.190 nan 0.000 0.459 35 Y N 5.170 125.184 120.300 -0.477 0.000 2.341 35 Y HA 0.631 5.181 4.550 0.001 0.000 0.337 35 Y C 1.032 176.837 175.900 -0.158 0.000 1.014 35 Y CA -0.705 57.221 58.100 -0.290 0.000 1.111 35 Y CB 2.149 40.394 38.460 -0.359 0.000 1.194 35 Y HN 0.631 nan 8.280 nan 0.000 0.462 36 G N 2.141 110.610 108.800 -0.553 0.000 2.650 36 G HA2 0.270 4.231 3.960 0.002 0.000 0.214 36 G HA3 0.270 4.231 3.960 0.002 0.000 0.214 36 G C 1.043 175.517 174.900 -0.710 0.000 1.136 36 G CA 0.426 45.209 45.100 -0.528 0.000 0.789 36 G HN 1.662 nan 8.290 nan 0.000 0.536 37 G N -1.806 106.128 108.800 -1.442 0.000 2.218 37 G HA2 -0.172 3.789 3.960 0.002 0.000 0.216 37 G HA3 -0.172 3.789 3.960 0.002 0.000 0.216 37 G C 0.372 175.027 174.900 -0.407 0.000 0.994 37 G CA 0.394 45.012 45.100 -0.802 0.000 0.637 37 G HN 1.591 nan 8.290 nan 0.000 0.505 38 c N -2.004 116.391 118.600 -0.342 0.000 3.173 38 c HA 0.862 5.433 4.570 0.002 0.000 0.310 38 c C 0.666 174.881 174.090 0.208 0.000 1.306 38 c CA -0.355 55.992 56.329 0.030 0.000 1.426 38 c CB 1.861 44.361 42.510 -0.016 0.000 1.800 38 c HN 1.068 nan 8.230 nan 0.000 0.470 39 R N -0.065 120.573 120.500 0.229 0.000 3.422 39 R HA -0.138 4.203 4.340 0.002 0.000 0.267 39 R C 0.383 176.904 176.300 0.369 0.000 1.074 39 R CA 1.128 57.381 56.100 0.255 0.000 0.718 39 R CB -2.099 28.359 30.300 0.263 0.000 1.157 39 R HN 1.597 nan 8.270 nan 0.000 0.440 40 A N 1.080 124.083 122.820 0.305 0.000 2.483 40 A HA 0.296 4.617 4.320 0.002 0.000 0.238 40 A C 0.781 178.386 177.584 0.034 0.000 1.070 40 A CA 0.328 52.436 52.037 0.119 0.000 0.770 40 A CB 0.510 19.368 19.000 -0.238 0.000 1.008 40 A HN 0.314 nan 8.150 nan 0.000 0.497 41 K N 0.207 120.612 120.400 0.008 0.000 2.240 41 K HA 0.346 4.667 4.320 0.002 0.000 0.237 41 K C 1.009 177.479 176.600 -0.216 0.000 1.027 41 K CA -0.766 55.453 56.287 -0.113 0.000 0.937 41 K CB 0.817 33.243 32.500 -0.124 0.000 1.171 41 K HN 0.661 nan 8.250 nan 0.000 0.479 42 R N 0.459 120.769 120.500 -0.317 0.000 2.148 42 R HA -0.053 4.288 4.340 0.002 0.000 0.223 42 R C 0.600 176.632 176.300 -0.447 0.000 1.088 42 R CA 0.593 56.345 56.100 -0.581 0.000 0.985 42 R CB -0.142 29.419 30.300 -1.231 0.000 0.880 42 R HN 0.339 nan 8.270 nan 0.000 0.451 43 N N 1.954 120.610 118.700 -0.074 0.000 3.124 43 N HA -0.034 4.707 4.740 0.002 0.000 0.284 43 N C -1.440 174.093 175.510 0.037 0.000 1.209 43 N CA 0.125 53.287 53.050 0.187 0.000 1.149 43 N CB -0.212 38.484 38.487 0.349 0.000 1.434 43 N HN 0.072 nan 8.380 nan 0.000 0.529 44 N N 2.653 121.125 118.700 -0.380 0.000 2.697 44 N HA 0.185 4.926 4.740 0.002 0.000 0.271 44 N C -1.966 173.252 175.510 -0.486 0.000 1.149 44 N CA -0.249 52.737 53.050 -0.106 0.000 0.939 44 N CB 0.126 38.535 38.487 -0.130 0.000 1.534 44 N HN -0.024 nan 8.380 nan 0.000 0.556 45 F N 1.507 121.614 119.950 0.263 0.000 2.577 45 F HA 0.505 5.032 4.527 0.001 0.000 0.318 45 F C 1.630 177.570 175.800 0.234 0.000 1.065 45 F CA -0.793 57.330 58.000 0.205 0.000 0.929 45 F CB 2.111 41.238 39.000 0.212 0.000 1.237 45 F HN 0.252 nan 8.300 nan 0.000 0.468 46 K N 0.176 120.775 120.400 0.332 0.000 2.365 46 K HA 0.104 4.425 4.320 0.002 0.000 0.197 46 K C -0.048 176.730 176.600 0.296 0.000 1.042 46 K CA 0.532 56.980 56.287 0.268 0.000 0.987 46 K CB 0.235 32.828 32.500 0.155 0.000 0.779 46 K HN 0.623 nan 8.250 nan 0.000 0.484 47 S N -1.743 114.078 115.700 0.201 0.000 2.546 47 S HA 0.545 5.016 4.470 0.002 0.000 0.274 47 S C 0.501 174.856 174.600 -0.408 0.000 1.121 47 S CA -0.692 57.457 58.200 -0.085 0.000 0.887 47 S CB 1.977 65.152 63.200 -0.041 0.000 1.094 47 S HN 0.003 nan 8.310 nan 0.000 0.474 48 A N 1.421 123.698 122.820 -0.906 0.000 1.933 48 A HA -0.012 4.309 4.320 0.002 0.000 0.218 48 A C 1.774 179.137 177.584 -0.367 0.000 1.175 48 A CA 1.759 53.312 52.037 -0.807 0.000 0.628 48 A CB -1.039 17.516 19.000 -0.741 0.000 0.814 48 A HN 0.907 nan 8.150 nan 0.000 0.444 49 E N -0.103 119.939 120.200 -0.263 0.000 2.077 49 E HA -0.185 4.166 4.350 0.002 0.000 0.193 49 E C 1.713 178.213 176.600 -0.168 0.000 0.989 49 E CA 1.394 57.693 56.400 -0.169 0.000 0.800 49 E CB -0.233 29.400 29.700 -0.112 0.000 0.746 49 E HN 0.650 nan 8.360 nan 0.000 0.452 50 D N -0.552 119.761 120.400 -0.145 0.000 2.144 50 D HA -0.142 4.499 4.640 0.002 0.000 0.200 50 D C 1.880 177.956 176.300 -0.374 0.000 0.978 50 D CA 0.895 54.829 54.000 -0.110 0.000 0.833 50 D CB -0.233 40.606 40.800 0.066 0.000 0.961 50 D HN 0.244 nan 8.370 nan 0.000 0.470 51 c N 0.049 118.282 118.600 -0.611 0.000 2.429 51 c HA -0.081 4.490 4.570 0.002 0.000 0.277 51 c C 2.521 176.230 174.090 -0.634 0.000 1.262 51 c CA 0.614 56.211 56.329 -1.220 0.000 1.733 51 c CB -1.036 41.104 42.510 -0.617 0.000 2.010 51 c HN 0.331 nan 8.230 nan 0.000 0.483 52 M N 0.565 119.962 119.600 -0.337 0.000 2.229 52 M HA -0.036 4.445 4.480 0.002 0.000 0.264 52 M C 2.354 178.529 176.300 -0.209 0.000 1.063 52 M CA 1.219 56.396 55.300 -0.206 0.000 1.114 52 M CB -1.446 31.079 32.600 -0.126 0.000 1.387 52 M HN 0.486 nan 8.290 nan 0.000 0.420 53 R N 0.240 120.622 120.500 -0.196 0.000 2.081 53 R HA -0.098 4.243 4.340 0.002 0.000 0.235 53 R C 1.689 177.907 176.300 -0.137 0.000 1.131 53 R CA 1.918 57.938 56.100 -0.134 0.000 0.960 53 R CB -0.575 29.671 30.300 -0.090 0.000 0.856 53 R HN 0.304 nan 8.270 nan 0.000 0.436 54 T N -0.546 113.903 114.554 -0.175 0.000 2.812 54 T HA -0.067 4.284 4.350 0.002 0.000 0.264 54 T C 1.789 176.383 174.700 -0.178 0.000 1.042 54 T CA 1.390 63.441 62.100 -0.082 0.000 1.140 54 T CB -0.074 68.863 68.868 0.116 0.000 0.870 54 T HN 0.339 nan 8.240 nan 0.000 0.445 55 c N 0.853 119.253 118.600 -0.335 0.000 3.230 55 c HA 0.429 5.000 4.570 0.002 0.000 0.300 55 c C 2.853 176.481 174.090 -0.769 0.000 1.292 55 c CA -0.749 55.243 56.329 -0.560 0.000 1.707 55 c CB -0.863 41.266 42.510 -0.635 0.000 2.181 55 c HN 0.674 nan 8.230 nan 0.000 0.655 56 G N 1.136 109.669 108.800 -0.445 0.000 2.446 56 G HA2 0.154 4.115 3.960 0.002 0.000 0.217 56 G HA3 0.154 4.115 3.960 0.002 0.000 0.217 56 G C 1.250 176.025 174.900 -0.208 0.000 1.168 56 G CA 1.615 46.559 45.100 -0.259 0.000 0.771 56 G HN 0.642 nan 8.290 nan 0.000 0.551 57 G N -1.126 107.560 108.800 -0.191 0.000 4.818 57 G HA2 0.553 4.514 3.960 0.002 0.000 0.253 57 G HA3 0.553 4.514 3.960 0.002 0.000 0.253 57 G C 0.351 175.175 174.900 -0.126 0.000 0.986 57 G CA 0.822 45.842 45.100 -0.134 0.000 0.785 57 G HN 0.635 nan 8.290 nan 0.000 0.325 58 A N 0.000 122.726 122.820 -0.157 0.000 2.254 58 A HA 0.000 4.321 4.320 0.002 0.000 0.244 58 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 58 A CB 0.000 18.924 19.000 -0.127 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486