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 4tpi_1_I DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcRARIIR 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 0.000 176.138 176.300 -0.269 0.000 0.893 1 R CA 0.000 55.945 56.100 -0.258 0.000 0.921 1 R CB 0.000 30.202 30.300 -0.164 0.000 0.687 2 P HA 0.067 nan 4.420 nan 0.000 0.285 2 P C -0.355 176.722 177.300 -0.372 0.000 1.282 2 P CA 0.555 63.416 63.100 -0.397 0.000 0.778 2 P CB 0.390 31.706 31.700 -0.640 0.000 1.222 3 D N -2.017 118.195 120.400 -0.313 0.000 2.388 3 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 3 D C 1.466 177.752 176.300 -0.024 0.000 1.035 3 D CA -0.018 53.914 54.000 -0.113 0.000 0.875 3 D CB -0.390 40.388 40.800 -0.037 0.000 0.984 3 D HN 0.281 nan 8.370 nan 0.000 0.508 4 F N -0.061 119.921 119.950 0.052 0.000 2.407 4 F HA 0.117 4.644 4.527 -0.000 0.000 0.299 4 F C 1.565 177.438 175.800 0.121 0.000 1.097 4 F CA -0.104 57.933 58.000 0.061 0.000 1.422 4 F CB -1.069 37.953 39.000 0.037 0.000 1.067 4 F HN 0.015 nan 8.300 nan 0.000 0.539 5 c N 1.179 119.705 118.600 -0.123 0.000 2.522 5 c HA 0.187 4.757 4.570 -0.000 0.000 0.271 5 c C 2.292 176.547 174.090 0.275 0.000 1.425 5 c CA 0.306 56.687 56.329 0.087 0.000 1.751 5 c CB -1.735 40.643 42.510 -0.221 0.000 1.775 5 c HN 0.590 nan 8.230 nan 0.000 0.557 6 L N -0.450 120.875 121.223 0.169 0.000 2.664 6 L HA 0.193 4.533 4.340 -0.000 0.000 0.233 6 L C 0.671 177.625 176.870 0.141 0.000 1.113 6 L CA 0.273 55.213 54.840 0.166 0.000 0.896 6 L CB -0.157 41.962 42.059 0.099 0.000 1.163 6 L HN 0.285 nan 8.230 nan 0.000 0.497 7 E N 2.076 122.365 120.200 0.149 0.000 2.354 7 E HA 0.190 4.540 4.350 -0.000 0.000 0.269 7 E C -2.191 174.457 176.600 0.080 0.000 1.036 7 E CA -2.015 54.445 56.400 0.100 0.000 0.876 7 E CB 0.428 30.183 29.700 0.091 0.000 1.009 7 E HN -0.073 nan 8.360 nan 0.000 0.416 8 P HA 0.112 nan 4.420 nan 0.000 0.272 8 P C -2.527 174.623 177.300 -0.249 0.000 1.230 8 P CA -1.475 61.562 63.100 -0.105 0.000 0.788 8 P CB -0.418 31.228 31.700 -0.091 0.000 0.949 9 P HA 0.084 nan 4.420 nan 0.000 0.271 9 P C -1.076 175.924 177.300 -0.500 0.000 1.226 9 P CA 0.271 62.769 63.100 -1.004 0.000 0.765 9 P CB 0.009 30.519 31.700 -1.982 0.000 0.835 10 Y N 2.346 122.410 120.300 -0.393 0.000 2.434 10 Y HA 0.150 4.700 4.550 -0.000 0.000 0.341 10 Y C 1.367 177.399 175.900 0.220 0.000 0.965 10 Y CA 0.001 58.066 58.100 -0.058 0.000 1.205 10 Y CB 0.863 39.315 38.460 -0.012 0.000 1.121 10 Y HN 0.298 nan 8.280 nan 0.000 0.507 11 T N 4.084 118.535 114.554 -0.171 0.000 2.857 11 T HA 0.130 4.480 4.350 -0.000 0.000 0.266 11 T C 0.939 175.439 174.700 -0.334 0.000 1.048 11 T CA 1.230 63.305 62.100 -0.041 0.000 1.139 11 T CB -0.651 68.177 68.868 -0.067 0.000 0.874 11 T HN 1.102 nan 8.240 nan 0.000 0.455 12 G N 1.528 109.783 108.800 -0.909 0.000 2.804 12 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.230 12 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.230 12 G C -1.896 172.825 174.900 -0.300 0.000 1.386 12 G CA -0.233 44.426 45.100 -0.735 0.000 0.875 12 G HN 0.232 nan 8.290 nan 0.000 0.557 13 P HA 0.161 nan 4.420 nan 0.000 0.224 13 P C 1.032 178.271 177.300 -0.102 0.000 1.157 13 P CA 0.843 63.889 63.100 -0.089 0.000 0.799 13 P CB 0.093 31.776 31.700 -0.029 0.000 0.809 14 c N 0.999 119.518 118.600 -0.136 0.000 2.605 14 c HA 0.230 4.800 4.570 -0.000 0.000 0.404 14 c C 1.760 175.752 174.090 -0.163 0.000 1.284 14 c CA -0.388 55.855 56.329 -0.143 0.000 2.199 14 c CB -0.330 42.076 42.510 -0.173 0.000 2.647 14 c HN 0.227 nan 8.230 nan 0.000 0.604 15 R N 1.367 121.792 120.500 -0.126 0.000 2.568 15 R HA 0.284 4.624 4.340 -0.000 0.000 0.288 15 R C 0.632 176.867 176.300 -0.110 0.000 1.077 15 R CA -0.196 55.840 56.100 -0.106 0.000 1.102 15 R CB -0.102 30.154 30.300 -0.074 0.000 1.278 15 R HN 0.802 nan 8.270 nan 0.000 0.560 16 A N 1.230 123.961 122.820 -0.148 0.000 2.292 16 A HA 0.274 4.594 4.320 -0.000 0.000 0.265 16 A C 0.303 177.813 177.584 -0.123 0.000 1.133 16 A CA -0.166 51.791 52.037 -0.134 0.000 0.807 16 A CB 0.416 19.319 19.000 -0.162 0.000 1.102 16 A HN 0.190 nan 8.150 nan 0.000 0.502 17 R N 0.641 121.084 120.500 -0.096 0.000 2.585 17 R HA 0.415 4.755 4.340 -0.000 0.000 0.278 17 R C -1.778 174.477 176.300 -0.075 0.000 1.663 17 R CA -0.049 56.000 56.100 -0.085 0.000 1.592 17 R CB -0.207 30.057 30.300 -0.061 0.000 1.200 17 R HN 0.664 nan 8.270 nan 0.000 0.611 18 I N 4.777 125.295 120.570 -0.087 0.000 2.362 18 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 18 I C 0.578 176.638 176.117 -0.095 0.000 0.994 18 I CA -0.772 60.497 61.300 -0.052 0.000 1.158 18 I CB 1.945 39.950 38.000 0.008 0.000 1.315 18 I HN 0.237 nan 8.210 nan 0.000 0.451 19 I N 6.969 127.481 120.570 -0.098 0.000 2.436 19 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 19 I C 0.490 176.493 176.117 -0.190 0.000 1.083 19 I CA -0.137 61.060 61.300 -0.171 0.000 1.372 19 I CB -0.071 37.852 38.000 -0.128 0.000 1.408 19 I HN 0.520 nan 8.210 nan 0.000 0.516 20 R N 4.945 125.227 120.500 -0.364 0.000 3.055 20 R HA 0.589 4.929 4.340 -0.000 0.000 0.231 20 R C -1.276 174.923 176.300 -0.168 0.000 1.443 20 R CA -1.089 54.878 56.100 -0.222 0.000 1.063 20 R CB 1.163 31.271 30.300 -0.320 0.000 1.514 20 R HN 0.299 nan 8.270 nan 0.000 0.510 21 Y N 0.122 120.604 120.300 0.303 0.000 2.429 21 Y HA 0.480 5.030 4.550 -0.000 0.000 0.342 21 Y C -0.058 176.338 175.900 0.826 0.000 1.004 21 Y CA -0.838 57.568 58.100 0.510 0.000 1.075 21 Y CB 1.526 40.180 38.460 0.323 0.000 1.214 21 Y HN 0.473 nan 8.280 nan 0.000 0.455 22 F N -0.230 120.102 119.950 0.638 0.000 2.613 22 F HA 0.560 5.087 4.527 -0.000 0.000 0.314 22 F C -1.662 174.378 175.800 0.399 0.000 1.075 22 F CA -1.886 56.408 58.000 0.491 0.000 0.945 22 F CB 1.164 40.233 39.000 0.115 0.000 1.310 22 F HN 0.450 nan 8.300 nan 0.000 0.467 23 Y N 3.138 123.584 120.300 0.243 0.000 2.531 23 Y HA 0.223 4.773 4.550 -0.000 0.000 0.347 23 Y C -0.063 175.798 175.900 -0.064 0.000 1.024 23 Y CA -0.155 57.946 58.100 0.001 0.000 1.306 23 Y CB 0.187 38.698 38.460 0.085 0.000 1.149 23 Y HN 0.744 nan 8.280 nan 0.000 0.527 24 N N 4.976 123.172 118.700 -0.841 0.000 2.462 24 N HA 0.222 4.962 4.740 -0.000 0.000 0.242 24 N C 0.175 175.285 175.510 -0.668 0.000 1.010 24 N CA 0.233 52.962 53.050 -0.536 0.000 0.939 24 N CB 1.290 39.488 38.487 -0.482 0.000 1.127 24 N HN 0.772 nan 8.380 nan 0.000 0.509 25 A N 3.991 126.561 122.820 -0.417 0.000 2.119 25 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 25 A C 1.924 179.422 177.584 -0.143 0.000 1.152 25 A CA 0.728 52.585 52.037 -0.301 0.000 0.708 25 A CB -0.240 18.779 19.000 0.032 0.000 0.805 25 A HN 0.708 nan 8.150 nan 0.000 0.460 26 K N -0.261 120.078 120.400 -0.102 0.000 2.296 26 K HA 0.083 4.403 4.320 -0.000 0.000 0.200 26 K C 1.724 178.279 176.600 -0.074 0.000 1.048 26 K CA 0.908 57.163 56.287 -0.054 0.000 0.966 26 K CB -0.145 32.346 32.500 -0.016 0.000 0.754 26 K HN 0.373 nan 8.250 nan 0.000 0.466 27 A N 0.041 122.783 122.820 -0.130 0.000 2.147 27 A HA 0.210 4.530 4.320 -0.000 0.000 0.211 27 A C 1.336 178.843 177.584 -0.129 0.000 1.160 27 A CA 0.736 52.702 52.037 -0.118 0.000 0.781 27 A CB -0.184 18.745 19.000 -0.118 0.000 0.842 27 A HN 0.444 nan 8.150 nan 0.000 0.475 28 G N -0.604 108.080 108.800 -0.194 0.000 2.160 28 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.251 28 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.251 28 G C 0.077 174.914 174.900 -0.105 0.000 1.008 28 G CA 0.781 45.813 45.100 -0.113 0.000 0.724 28 G HN 1.587 nan 8.290 nan 0.000 0.514 29 L N -4.286 116.791 121.223 -0.243 0.000 2.720 29 L HA 0.768 5.108 4.340 -0.000 0.000 0.261 29 L C -0.165 176.548 176.870 -0.263 0.000 1.046 29 L CA -1.375 53.379 54.840 -0.143 0.000 0.886 29 L CB 0.937 42.958 42.059 -0.063 0.000 1.493 29 L HN 0.035 nan 8.230 nan 0.000 0.407 30 c N 1.616 120.164 118.600 -0.088 0.000 2.576 30 c HA 0.470 5.040 4.570 -0.000 0.000 0.401 30 c C 0.328 174.400 174.090 -0.031 0.000 1.314 30 c CA -0.126 56.170 56.329 -0.055 0.000 1.855 30 c CB 0.140 42.685 42.510 0.059 0.000 2.537 30 c HN 0.662 nan 8.230 nan 0.000 0.578 31 Q N 1.417 121.065 119.800 -0.253 0.000 2.445 31 Q HA 0.584 4.923 4.340 -0.000 0.000 0.281 31 Q C -0.209 175.796 176.000 0.008 0.000 1.101 31 Q CA -0.509 55.199 55.803 -0.159 0.000 0.833 31 Q CB 1.746 30.314 28.738 -0.284 0.000 1.416 31 Q HN 0.772 nan 8.270 nan 0.000 0.451 32 T N -1.274 113.262 114.554 -0.029 0.000 2.918 32 T HA 0.743 5.093 4.350 -0.000 0.000 0.283 32 T C -0.353 174.536 174.700 0.315 0.000 1.001 32 T CA -0.556 61.475 62.100 -0.115 0.000 1.041 32 T CB 0.459 69.138 68.868 -0.315 0.000 1.028 32 T HN 0.551 nan 8.240 nan 0.000 0.511 33 F N -1.263 118.732 119.950 0.074 0.000 2.713 33 F HA 0.670 5.197 4.527 -0.000 0.000 0.311 33 F C -1.850 173.968 175.800 0.029 0.000 1.141 33 F CA -1.678 56.358 58.000 0.060 0.000 0.939 33 F CB 0.926 39.917 39.000 -0.015 0.000 1.325 33 F HN 0.431 nan 8.300 nan 0.000 0.453 34 V N 3.152 123.052 119.914 -0.023 0.000 2.368 34 V HA 0.164 4.284 4.120 -0.000 0.000 0.266 34 V C -1.056 174.967 176.094 -0.118 0.000 1.045 34 V CA -0.379 61.845 62.300 -0.127 0.000 0.899 34 V CB 0.451 32.253 31.823 -0.035 0.000 1.006 34 V HN 0.687 nan 8.190 nan 0.000 0.470 35 Y N 3.904 123.966 120.300 -0.398 0.000 2.335 35 Y HA 0.589 5.139 4.550 -0.000 0.000 0.339 35 Y C 1.165 176.986 175.900 -0.132 0.000 0.987 35 Y CA -1.200 56.747 58.100 -0.254 0.000 1.140 35 Y CB 1.691 39.953 38.460 -0.331 0.000 1.173 35 Y HN 0.603 nan 8.280 nan 0.000 0.486 36 G N 2.499 111.011 108.800 -0.480 0.000 2.848 36 G HA2 0.299 4.259 3.960 -0.000 0.000 0.208 36 G HA3 0.299 4.259 3.960 -0.000 0.000 0.208 36 G C 1.018 175.535 174.900 -0.637 0.000 1.152 36 G CA 0.453 45.278 45.100 -0.458 0.000 0.789 36 G HN 1.527 nan 8.290 nan 0.000 0.531 37 G N -1.748 106.290 108.800 -1.269 0.000 2.284 37 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.201 37 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.201 37 G C 0.374 175.009 174.900 -0.443 0.000 0.998 37 G CA 0.300 44.968 45.100 -0.721 0.000 0.651 37 G HN 1.466 nan 8.290 nan 0.000 0.489 38 c N -1.863 116.480 118.600 -0.430 0.000 3.090 38 c HA 0.857 5.426 4.570 -0.000 0.000 0.305 38 c C 0.967 175.180 174.090 0.204 0.000 1.292 38 c CA -0.003 56.326 56.329 0.000 0.000 1.482 38 c CB 1.408 43.906 42.510 -0.020 0.000 1.897 38 c HN 1.061 nan 8.230 nan 0.000 0.469 39 R N -0.051 120.594 120.500 0.242 0.000 3.770 39 R HA -0.137 4.203 4.340 -0.000 0.000 0.305 39 R C 0.609 177.130 176.300 0.368 0.000 1.184 39 R CA 0.794 57.050 56.100 0.260 0.000 0.823 39 R CB -2.003 28.456 30.300 0.266 0.000 1.285 39 R HN 1.503 nan 8.270 nan 0.000 0.499 40 A N 1.348 124.402 122.820 0.391 0.000 2.587 40 A HA 0.070 4.390 4.320 -0.000 0.000 0.233 40 A C 0.746 178.379 177.584 0.082 0.000 1.049 40 A CA 0.709 52.879 52.037 0.222 0.000 0.754 40 A CB 0.321 19.228 19.000 -0.155 0.000 0.977 40 A HN 0.300 nan 8.150 nan 0.000 0.509 41 K N 0.575 121.008 120.400 0.055 0.000 2.419 41 K HA 0.351 4.671 4.320 -0.000 0.000 0.246 41 K C 1.104 177.592 176.600 -0.187 0.000 1.037 41 K CA -0.793 55.442 56.287 -0.087 0.000 0.982 41 K CB 0.674 33.122 32.500 -0.087 0.000 1.283 41 K HN 0.657 nan 8.250 nan 0.000 0.500 42 R N 0.459 120.799 120.500 -0.266 0.000 2.193 42 R HA -0.024 4.316 4.340 -0.000 0.000 0.213 42 R C 0.610 176.672 176.300 -0.397 0.000 1.055 42 R CA 0.518 56.301 56.100 -0.529 0.000 0.995 42 R CB -0.117 29.495 30.300 -1.145 0.000 0.893 42 R HN 0.341 nan 8.270 nan 0.000 0.459 43 N N 1.860 120.547 118.700 -0.022 0.000 3.254 43 N HA -0.034 4.705 4.740 -0.000 0.000 0.308 43 N C -1.315 174.248 175.510 0.089 0.000 1.281 43 N CA 0.133 53.303 53.050 0.199 0.000 1.212 43 N CB -0.270 38.430 38.487 0.355 0.000 1.478 43 N HN 0.046 nan 8.380 nan 0.000 0.548 44 N N 1.680 120.203 118.700 -0.294 0.000 2.629 44 N HA 0.179 4.919 4.740 -0.000 0.000 0.277 44 N C -1.772 173.523 175.510 -0.359 0.000 1.188 44 N CA -0.267 52.747 53.050 -0.059 0.000 0.835 44 N CB 0.056 38.461 38.487 -0.135 0.000 1.420 44 N HN -0.051 nan 8.380 nan 0.000 0.542 45 F N 1.250 121.357 119.950 0.260 0.000 2.523 45 F HA 0.505 5.032 4.527 -0.000 0.000 0.329 45 F C 1.701 177.618 175.800 0.195 0.000 1.061 45 F CA -0.735 57.378 58.000 0.188 0.000 0.967 45 F CB 2.080 41.195 39.000 0.192 0.000 1.218 45 F HN 0.184 nan 8.300 nan 0.000 0.480 46 K N 0.080 120.661 120.400 0.301 0.000 2.361 46 K HA 0.148 4.468 4.320 -0.000 0.000 0.194 46 K C 0.005 176.737 176.600 0.219 0.000 1.032 46 K CA 0.285 56.707 56.287 0.226 0.000 1.048 46 K CB 0.452 33.031 32.500 0.131 0.000 0.842 46 K HN 0.634 nan 8.250 nan 0.000 0.526 47 S N -1.693 114.077 115.700 0.117 0.000 2.651 47 S HA 0.553 5.023 4.470 -0.000 0.000 0.279 47 S C 0.650 174.884 174.600 -0.610 0.000 1.148 47 S CA -0.562 57.527 58.200 -0.185 0.000 0.837 47 S CB 1.812 64.942 63.200 -0.117 0.000 1.138 47 S HN -0.024 nan 8.310 nan 0.000 0.478 48 A N 0.696 122.825 122.820 -1.151 0.000 1.969 48 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 48 A C 1.713 179.056 177.584 -0.401 0.000 1.169 48 A CA 1.721 53.219 52.037 -0.898 0.000 0.635 48 A CB -1.110 17.484 19.000 -0.677 0.000 0.810 48 A HN 0.875 nan 8.150 nan 0.000 0.445 49 E N 0.676 120.703 120.200 -0.288 0.000 2.106 49 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 49 E C 1.390 177.887 176.600 -0.173 0.000 0.984 49 E CA 1.302 57.593 56.400 -0.180 0.000 0.806 49 E CB -0.316 29.314 29.700 -0.116 0.000 0.750 49 E HN 0.537 nan 8.360 nan 0.000 0.458 50 D N -0.243 120.063 120.400 -0.158 0.000 2.117 50 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 50 D C 1.906 177.980 176.300 -0.376 0.000 0.987 50 D CA 0.928 54.855 54.000 -0.121 0.000 0.829 50 D CB -0.543 40.296 40.800 0.065 0.000 0.961 50 D HN 0.261 nan 8.370 nan 0.000 0.460 51 c N 0.480 118.753 118.600 -0.546 0.000 2.446 51 c HA -0.089 4.481 4.570 -0.000 0.000 0.277 51 c C 2.522 176.247 174.090 -0.610 0.000 1.275 51 c CA 0.480 56.177 56.329 -1.053 0.000 1.727 51 c CB -0.921 41.299 42.510 -0.483 0.000 2.010 51 c HN 0.241 nan 8.230 nan 0.000 0.486 52 M N 0.273 119.670 119.600 -0.338 0.000 2.213 52 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 52 M C 2.279 178.444 176.300 -0.225 0.000 1.062 52 M CA 1.506 56.676 55.300 -0.216 0.000 1.105 52 M CB -1.351 31.162 32.600 -0.144 0.000 1.385 52 M HN 0.535 nan 8.290 nan 0.000 0.417 53 R N -0.610 119.754 120.500 -0.228 0.000 2.100 53 R HA -0.037 4.303 4.340 -0.000 0.000 0.220 53 R C 1.949 178.163 176.300 -0.144 0.000 1.091 53 R CA 1.417 57.426 56.100 -0.152 0.000 0.986 53 R CB 0.140 30.379 30.300 -0.102 0.000 0.888 53 R HN 0.224 nan 8.270 nan 0.000 0.444 54 T N -0.912 113.529 114.554 -0.188 0.000 2.814 54 T HA -0.043 4.307 4.350 -0.000 0.000 0.254 54 T C 1.675 176.267 174.700 -0.182 0.000 1.037 54 T CA 1.088 63.142 62.100 -0.077 0.000 1.143 54 T CB -0.053 68.903 68.868 0.147 0.000 0.866 54 T HN 0.323 nan 8.240 nan 0.000 0.431 55 c N 1.222 119.615 118.600 -0.346 0.000 2.611 55 c HA 0.416 4.986 4.570 -0.000 0.000 0.282 55 c C 1.810 175.437 174.090 -0.771 0.000 1.321 55 c CA -1.226 54.787 56.329 -0.527 0.000 1.747 55 c CB -1.058 41.179 42.510 -0.454 0.000 2.124 55 c HN 0.609 nan 8.230 nan 0.000 0.531 56 G N 0.100 108.602 108.800 -0.496 0.000 2.192 56 G HA2 0.377 4.336 3.960 -0.000 0.000 0.258 56 G HA3 0.377 4.336 3.960 -0.000 0.000 0.258 56 G C 0.982 175.720 174.900 -0.269 0.000 1.185 56 G CA 0.926 45.833 45.100 -0.322 0.000 0.976 56 G HN 1.203 nan 8.290 nan 0.000 0.446 57 G N 0.410 109.101 108.800 -0.180 0.000 2.164 57 G HA2 0.238 4.198 3.960 -0.000 0.000 0.212 57 G HA3 0.238 4.198 3.960 -0.000 0.000 0.212 57 G C 0.448 175.267 174.900 -0.136 0.000 1.031 57 G CA 0.340 45.388 45.100 -0.087 0.000 0.730 57 G HN 1.754 nan 8.290 nan 0.000 0.501 58 A N 0.000 122.671 122.820 -0.248 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.945 52.037 -0.153 0.000 0.836 58 A CB 0.000 18.784 19.000 -0.360 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486