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 2orm_1_F DATA FIRST_RESID 1 DATA SEQUENCE PFINIKLVPE NGGPTNEQKQ QLIEGVSDLM VKVLNKNKAS IVVIIDEVDS DATA SEQUENCE NNYGLGGESV HHLR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.397 177.300 0.162 0.000 1.155 1 P CA 0.000 63.156 63.100 0.094 0.000 0.800 1 P CB 0.000 31.730 31.700 0.051 0.000 0.726 2 F N 1.759 121.710 119.950 0.002 0.000 2.539 2 F HA 0.760 5.287 4.527 -0.000 0.000 0.318 2 F C -1.713 174.089 175.800 0.003 0.000 1.135 2 F CA -0.693 57.308 58.000 0.003 0.000 0.915 2 F CB 1.085 40.086 39.000 0.002 0.000 1.176 2 F HN 0.148 nan 8.300 nan 0.000 0.440 3 I N 5.627 125.756 120.570 -0.736 0.000 2.465 3 I HA 0.333 4.499 4.170 -0.006 0.000 0.291 3 I C -0.770 174.835 176.117 -0.852 0.000 1.014 3 I CA -0.421 60.507 61.300 -0.620 0.000 1.093 3 I CB 1.960 39.793 38.000 -0.278 0.000 1.267 3 I HN 0.658 nan 8.210 nan 0.000 0.431 4 N N 6.835 125.159 118.700 -0.626 0.000 2.372 4 N HA 0.622 5.358 4.740 -0.006 0.000 0.285 4 N C -1.429 173.981 175.510 -0.167 0.000 1.008 4 N CA -0.473 52.351 53.050 -0.377 0.000 0.880 4 N CB 1.315 39.694 38.487 -0.180 0.000 1.239 4 N HN 0.472 nan 8.380 nan 0.000 0.484 5 I N 2.778 123.284 120.570 -0.106 0.000 2.406 5 I HA 0.316 4.482 4.170 -0.006 0.000 0.290 5 I C -0.472 175.643 176.117 -0.003 0.000 0.999 5 I CA -0.649 60.623 61.300 -0.046 0.000 1.124 5 I CB 1.812 39.785 38.000 -0.046 0.000 1.289 5 I HN 0.314 nan 8.210 nan 0.000 0.441 6 K N 7.953 128.373 120.400 0.033 0.000 2.413 6 K HA 0.704 5.020 4.320 -0.006 0.000 0.257 6 K C -1.212 175.463 176.600 0.125 0.000 0.946 6 K CA -0.594 55.739 56.287 0.076 0.000 0.823 6 K CB 2.306 34.854 32.500 0.080 0.000 1.109 6 K HN 0.508 nan 8.250 nan 0.000 0.427 7 L N -0.976 120.306 121.223 0.097 0.000 2.415 7 L HA 0.677 5.013 4.340 -0.006 0.000 0.256 7 L C -0.907 175.979 176.870 0.026 0.000 1.010 7 L CA -1.311 53.561 54.840 0.053 0.000 0.826 7 L CB 1.620 43.681 42.059 0.004 0.000 1.405 7 L HN 0.143 nan 8.230 nan 0.000 0.410 8 V N 1.367 121.236 119.914 -0.076 0.000 2.383 8 V HA 0.381 4.498 4.120 -0.006 0.000 0.275 8 V C -1.903 174.159 176.094 -0.053 0.000 1.036 8 V CA -1.232 61.026 62.300 -0.070 0.000 0.889 8 V CB 0.738 32.454 31.823 -0.179 0.000 0.985 8 V HN 0.698 nan 8.190 nan 0.000 0.459 9 P HA 0.473 nan 4.420 nan 0.000 0.268 9 P C -0.236 177.049 177.300 -0.026 0.000 1.208 9 P CA 0.452 63.542 63.100 -0.016 0.000 0.777 9 P CB 0.452 32.152 31.700 -0.001 0.000 0.875 10 E N -0.505 119.680 120.200 -0.026 0.000 2.375 10 E HA 0.524 4.870 4.350 -0.006 0.000 0.280 10 E C 0.131 176.717 176.600 -0.022 0.000 0.972 10 E CA -0.336 56.047 56.400 -0.029 0.000 0.782 10 E CB -0.154 29.520 29.700 -0.043 0.000 1.229 10 E HN 0.642 nan 8.360 nan 0.000 0.439 11 N N -0.608 118.080 118.700 -0.021 0.000 2.689 11 N HA 0.177 4.914 4.740 -0.006 0.000 0.263 11 N C 2.067 177.570 175.510 -0.012 0.000 0.987 11 N CA 2.065 55.105 53.050 -0.017 0.000 0.782 11 N CB -1.867 36.609 38.487 -0.019 0.000 0.903 11 N HN 2.487 nan 8.380 nan 0.000 0.547 12 G N -2.834 105.960 108.800 -0.009 0.000 2.284 12 G HA2 0.059 4.015 3.960 -0.006 0.000 0.261 12 G HA3 0.059 4.015 3.960 -0.006 0.000 0.261 12 G C 1.327 176.223 174.900 -0.007 0.000 0.997 12 G CA 1.426 46.522 45.100 -0.006 0.000 0.621 12 G HN 2.277 nan 8.290 nan 0.000 0.534 13 G N 0.443 109.237 108.800 -0.010 0.000 2.522 13 G HA2 0.726 4.682 3.960 -0.006 0.000 0.304 13 G HA3 0.726 4.682 3.960 -0.006 0.000 0.304 13 G C -2.293 172.602 174.900 -0.009 0.000 1.210 13 G CA -0.504 44.590 45.100 -0.010 0.000 0.960 13 G HN 0.345 nan 8.290 nan 0.000 0.497 14 P HA 0.260 nan 4.420 nan 0.000 0.286 14 P C 0.180 177.477 177.300 -0.005 0.000 1.261 14 P CA -0.203 62.892 63.100 -0.008 0.000 0.821 14 P CB 1.525 33.220 31.700 -0.009 0.000 1.013 15 T N -0.789 113.762 114.554 -0.005 0.000 2.788 15 T HA 0.170 4.516 4.350 -0.006 0.000 0.280 15 T C 1.213 175.911 174.700 -0.002 0.000 0.984 15 T CA -0.306 61.792 62.100 -0.003 0.000 0.972 15 T CB -0.126 68.740 68.868 -0.003 0.000 1.039 15 T HN 0.235 nan 8.240 nan 0.000 0.530 16 N N 0.479 119.179 118.700 -0.001 0.000 2.289 16 N HA 0.027 4.764 4.740 -0.006 0.000 0.184 16 N C 2.368 177.877 175.510 -0.002 0.000 1.016 16 N CA 1.352 54.402 53.050 -0.000 0.000 0.872 16 N CB -0.365 38.122 38.487 0.001 0.000 0.973 16 N HN 0.873 nan 8.380 nan 0.000 0.433 17 E N 1.264 121.463 120.200 -0.002 0.000 2.072 17 E HA -0.178 4.168 4.350 -0.006 0.000 0.191 17 E C 1.799 178.397 176.600 -0.005 0.000 0.985 17 E CA 1.230 57.629 56.400 -0.003 0.000 0.801 17 E CB -0.872 28.827 29.700 -0.003 0.000 0.750 17 E HN 0.521 nan 8.360 nan 0.000 0.452 18 Q N -0.368 119.428 119.800 -0.005 0.000 2.119 18 Q HA -0.107 4.230 4.340 -0.006 0.000 0.201 18 Q C 2.451 178.446 176.000 -0.008 0.000 0.972 18 Q CA 1.524 57.322 55.803 -0.007 0.000 0.847 18 Q CB -0.092 28.641 28.738 -0.008 0.000 0.903 18 Q HN 0.473 nan 8.270 nan 0.000 0.433 19 K N 0.191 120.587 120.400 -0.006 0.000 2.097 19 K HA -0.201 4.115 4.320 -0.006 0.000 0.206 19 K C 2.497 179.093 176.600 -0.007 0.000 1.049 19 K CA 1.591 57.873 56.287 -0.007 0.000 0.933 19 K CB -0.207 32.291 32.500 -0.003 0.000 0.717 19 K HN 0.251 nan 8.250 nan 0.000 0.442 20 Q N 1.313 121.110 119.800 -0.005 0.000 2.172 20 Q HA -0.162 4.175 4.340 -0.006 0.000 0.200 20 Q C 1.837 177.833 176.000 -0.007 0.000 0.964 20 Q CA 1.421 57.221 55.803 -0.005 0.000 0.855 20 Q CB -0.609 28.127 28.738 -0.003 0.000 0.918 20 Q HN 0.476 nan 8.270 nan 0.000 0.444 21 Q N -0.405 119.390 119.800 -0.008 0.000 2.119 21 Q HA 0.010 4.346 4.340 -0.006 0.000 0.201 21 Q C 2.292 178.285 176.000 -0.012 0.000 0.972 21 Q CA 1.271 57.069 55.803 -0.009 0.000 0.847 21 Q CB -0.085 28.648 28.738 -0.008 0.000 0.903 21 Q HN 0.666 nan 8.270 nan 0.000 0.433 22 L N 0.103 121.317 121.223 -0.014 0.000 2.044 22 L HA -0.166 4.170 4.340 -0.006 0.000 0.205 22 L C 2.324 179.180 176.870 -0.022 0.000 1.075 22 L CA 0.860 55.689 54.840 -0.019 0.000 0.747 22 L CB -0.384 41.663 42.059 -0.020 0.000 0.903 22 L HN 0.225 nan 8.230 nan 0.000 0.435 23 I N -0.034 120.524 120.570 -0.020 0.000 2.151 23 I HA -0.323 3.843 4.170 -0.006 0.000 0.243 23 I C 2.478 178.585 176.117 -0.017 0.000 1.080 23 I CA 1.601 62.888 61.300 -0.021 0.000 1.339 23 I CB -0.298 37.695 38.000 -0.013 0.000 1.039 23 I HN 0.342 nan 8.210 nan 0.000 0.409 24 E N 0.482 120.675 120.200 -0.012 0.000 2.072 24 E HA -0.103 4.243 4.350 -0.006 0.000 0.190 24 E C 2.328 178.922 176.600 -0.011 0.000 0.982 24 E CA 1.051 57.445 56.400 -0.010 0.000 0.803 24 E CB -0.321 29.375 29.700 -0.007 0.000 0.755 24 E HN 0.586 nan 8.360 nan 0.000 0.453 25 G N 1.269 110.061 108.800 -0.013 0.000 2.418 25 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.217 25 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.217 25 G C 1.764 176.654 174.900 -0.016 0.000 1.158 25 G CA 0.568 45.660 45.100 -0.013 0.000 0.771 25 G HN 0.106 nan 8.290 nan 0.000 0.545 26 V N 0.909 120.809 119.914 -0.022 0.000 2.358 26 V HA -0.162 3.954 4.120 -0.006 0.000 0.246 26 V C 3.144 179.223 176.094 -0.024 0.000 1.047 26 V CA 2.214 64.497 62.300 -0.029 0.000 1.035 26 V CB -0.346 31.450 31.823 -0.045 0.000 0.658 26 V HN 0.367 nan 8.190 nan 0.000 0.452 27 S N -0.094 115.594 115.700 -0.020 0.000 2.356 27 S HA -0.223 4.243 4.470 -0.006 0.000 0.223 27 S C 1.749 176.344 174.600 -0.008 0.000 1.032 27 S CA 1.651 59.843 58.200 -0.013 0.000 1.005 27 S CB -0.444 62.751 63.200 -0.009 0.000 0.867 27 S HN 0.620 nan 8.310 nan 0.000 0.449 28 D N 1.190 121.586 120.400 -0.008 0.000 2.149 28 D HA -0.079 4.557 4.640 -0.006 0.000 0.198 28 D C 1.890 178.186 176.300 -0.006 0.000 0.990 28 D CA 0.600 54.597 54.000 -0.006 0.000 0.839 28 D CB -0.452 40.344 40.800 -0.006 0.000 0.948 28 D HN 0.209 nan 8.370 nan 0.000 0.460 29 L N 0.520 121.738 121.223 -0.008 0.000 2.083 29 L HA -0.147 4.189 4.340 -0.006 0.000 0.209 29 L C 2.060 178.926 176.870 -0.006 0.000 1.083 29 L CA 1.410 56.245 54.840 -0.008 0.000 0.752 29 L CB -0.395 41.658 42.059 -0.011 0.000 0.899 29 L HN -0.079 nan 8.230 nan 0.000 0.433 30 M N -1.475 118.121 119.600 -0.007 0.000 2.117 30 M HA -0.128 4.348 4.480 -0.006 0.000 0.262 30 M C 2.288 178.588 176.300 0.000 0.000 1.065 30 M CA 1.414 56.712 55.300 -0.003 0.000 1.114 30 M CB -1.337 31.262 32.600 -0.003 0.000 1.361 30 M HN 0.145 nan 8.290 nan 0.000 0.408 31 V N 0.386 120.300 119.914 -0.000 0.000 2.358 31 V HA -0.246 3.870 4.120 -0.006 0.000 0.246 31 V C 2.500 178.595 176.094 0.001 0.000 1.047 31 V CA 1.788 64.089 62.300 0.001 0.000 1.035 31 V CB -0.823 31.001 31.823 0.001 0.000 0.658 31 V HN 0.490 nan 8.190 nan 0.000 0.452 32 K N -0.057 120.343 120.400 -0.001 0.000 2.057 32 K HA -0.109 4.207 4.320 -0.006 0.000 0.206 32 K C 1.919 178.519 176.600 -0.000 0.000 1.050 32 K CA 1.554 57.840 56.287 -0.001 0.000 0.935 32 K CB 0.024 32.523 32.500 -0.002 0.000 0.715 32 K HN 0.348 nan 8.250 nan 0.000 0.439 33 V N 0.841 120.755 119.914 -0.000 0.000 2.825 33 V HA -0.042 4.074 4.120 -0.006 0.000 0.246 33 V C 1.712 177.807 176.094 0.002 0.000 1.068 33 V CA 0.984 63.284 62.300 0.000 0.000 1.088 33 V CB 0.087 31.909 31.823 -0.001 0.000 0.733 33 V HN 0.269 nan 8.190 nan 0.000 0.468 34 L N -0.410 120.815 121.223 0.002 0.000 2.858 34 L HA 0.395 4.731 4.340 -0.006 0.000 0.251 34 L C 0.817 177.690 176.870 0.004 0.000 1.149 34 L CA -0.026 54.816 54.840 0.004 0.000 0.955 34 L CB -0.102 41.960 42.059 0.005 0.000 1.289 34 L HN 0.391 nan 8.230 nan 0.000 0.542 35 N N 1.635 120.337 118.700 0.004 0.000 2.725 35 N HA -0.172 4.564 4.740 -0.006 0.000 0.251 35 N C -0.142 175.372 175.510 0.005 0.000 1.031 35 N CA 0.593 53.646 53.050 0.004 0.000 0.720 35 N CB -0.407 38.082 38.487 0.004 0.000 0.930 35 N HN 0.135 nan 8.380 nan 0.000 0.543 36 K N 0.274 120.678 120.400 0.006 0.000 2.120 36 K HA 0.151 4.467 4.320 -0.006 0.000 0.245 36 K C 0.424 177.029 176.600 0.009 0.000 1.024 36 K CA -0.557 55.736 56.287 0.009 0.000 0.906 36 K CB 0.327 32.834 32.500 0.011 0.000 1.051 36 K HN 0.416 nan 8.250 nan 0.000 0.491 37 N N 1.307 120.013 118.700 0.011 0.000 2.401 37 N HA -0.016 4.720 4.740 -0.006 0.000 0.255 37 N C 0.682 176.199 175.510 0.012 0.000 1.110 37 N CA 0.269 53.325 53.050 0.010 0.000 0.949 37 N CB 0.771 39.264 38.487 0.011 0.000 1.110 37 N HN 0.440 nan 8.380 nan 0.000 0.490 38 K N 3.321 123.727 120.400 0.009 0.000 2.152 38 K HA -0.172 4.144 4.320 -0.006 0.000 0.206 38 K C 1.497 178.104 176.600 0.012 0.000 1.048 38 K CA 1.457 57.750 56.287 0.009 0.000 0.933 38 K CB -0.105 32.399 32.500 0.006 0.000 0.721 38 K HN 0.681 nan 8.250 nan 0.000 0.447 39 A N 0.614 123.441 122.820 0.012 0.000 1.972 39 A HA -0.144 4.173 4.320 -0.006 0.000 0.219 39 A C 1.958 179.553 177.584 0.019 0.000 1.169 39 A CA 2.040 54.085 52.037 0.014 0.000 0.635 39 A CB -0.546 18.461 19.000 0.011 0.000 0.810 39 A HN 0.503 nan 8.150 nan 0.000 0.446 40 S N -0.845 114.868 115.700 0.021 0.000 2.593 40 S HA 0.276 4.742 4.470 -0.006 0.000 0.217 40 S C 0.430 175.054 174.600 0.041 0.000 0.966 40 S CA -0.412 57.805 58.200 0.028 0.000 0.914 40 S CB -0.609 62.607 63.200 0.026 0.000 0.776 40 S HN 0.375 nan 8.310 nan 0.000 0.523 41 I N 2.402 122.994 120.570 0.035 0.000 2.471 41 I HA 0.240 4.406 4.170 -0.006 0.000 0.286 41 I C -0.504 175.646 176.117 0.054 0.000 1.079 41 I CA -0.505 60.820 61.300 0.042 0.000 1.398 41 I CB 1.194 39.206 38.000 0.020 0.000 1.403 41 I HN 0.017 nan 8.210 nan 0.000 0.530 42 V N 7.580 127.550 119.914 0.094 0.000 2.513 42 V HA 0.478 4.594 4.120 -0.006 0.000 0.299 42 V C -0.074 176.053 176.094 0.055 0.000 1.035 42 V CA -0.590 61.787 62.300 0.128 0.000 0.889 42 V CB 2.129 34.100 31.823 0.248 0.000 0.988 42 V HN 0.412 nan 8.190 nan 0.000 0.440 43 V N 5.982 125.901 119.914 0.008 0.000 2.709 43 V HA 0.593 4.709 4.120 -0.006 0.000 0.308 43 V C -0.591 175.475 176.094 -0.046 0.000 1.062 43 V CA -0.454 61.785 62.300 -0.101 0.000 0.901 43 V CB 2.127 33.903 31.823 -0.079 0.000 1.003 43 V HN 0.700 nan 8.190 nan 0.000 0.425 44 I N 4.996 125.502 120.570 -0.106 0.000 2.499 44 I HA 0.513 4.679 4.170 -0.006 0.000 0.288 44 I C -0.964 175.130 176.117 -0.037 0.000 1.048 44 I CA -0.399 60.897 61.300 -0.006 0.000 1.062 44 I CB 2.253 40.324 38.000 0.119 0.000 1.238 44 I HN 0.431 nan 8.210 nan 0.000 0.426 45 I N 5.219 125.784 120.570 -0.008 0.000 2.330 45 I HA 0.285 4.452 4.170 -0.006 0.000 0.289 45 I C -0.795 175.331 176.117 0.014 0.000 1.001 45 I CA -0.480 60.816 61.300 -0.007 0.000 1.193 45 I CB 1.158 39.154 38.000 -0.007 0.000 1.345 45 I HN 0.412 nan 8.210 nan 0.000 0.461 46 D N 6.927 127.339 120.400 0.021 0.000 2.233 46 D HA 0.267 4.903 4.640 -0.006 0.000 0.240 46 D C -0.392 175.931 176.300 0.038 0.000 1.074 46 D CA -0.314 53.706 54.000 0.034 0.000 0.838 46 D CB 1.708 42.533 40.800 0.041 0.000 1.124 46 D HN 0.477 nan 8.370 nan 0.000 0.475 47 E N 1.035 121.256 120.200 0.035 0.000 2.115 47 E HA 0.344 4.690 4.350 -0.006 0.000 0.282 47 E C -0.579 176.051 176.600 0.049 0.000 0.987 47 E CA -0.645 55.777 56.400 0.037 0.000 0.797 47 E CB 1.874 31.589 29.700 0.025 0.000 1.086 47 E HN 0.097 nan 8.360 nan 0.000 0.397 48 V N 3.756 123.714 119.914 0.073 0.000 2.398 48 V HA 0.059 4.176 4.120 -0.006 0.000 0.286 48 V C 0.364 176.508 176.094 0.084 0.000 1.026 48 V CA -0.825 61.532 62.300 0.094 0.000 0.868 48 V CB 1.553 33.479 31.823 0.172 0.000 0.982 48 V HN 0.731 nan 8.190 nan 0.000 0.443 49 D N 3.093 123.533 120.400 0.067 0.000 2.449 49 D HA -0.049 4.588 4.640 -0.006 0.000 0.236 49 D C 1.394 177.741 176.300 0.079 0.000 1.149 49 D CA 0.616 54.651 54.000 0.059 0.000 0.878 49 D CB 1.432 42.258 40.800 0.043 0.000 1.198 49 D HN 0.704 nan 8.370 nan 0.000 0.446 50 S N 2.954 118.699 115.700 0.074 0.000 2.469 50 S HA -0.144 4.322 4.470 -0.006 0.000 0.238 50 S C 1.129 175.793 174.600 0.106 0.000 0.998 50 S CA 0.565 58.818 58.200 0.089 0.000 0.957 50 S CB -0.020 63.238 63.200 0.096 0.000 0.764 50 S HN 0.500 nan 8.310 nan 0.000 0.514 51 N N 1.865 120.602 118.700 0.062 0.000 2.412 51 N HA 0.117 4.853 4.740 -0.006 0.000 0.184 51 N C 0.147 175.650 175.510 -0.012 0.000 1.101 51 N CA 0.433 53.471 53.050 -0.021 0.000 0.881 51 N CB -0.134 38.306 38.487 -0.078 0.000 0.969 51 N HN 0.490 nan 8.380 nan 0.000 0.459 52 N N -0.665 118.060 118.700 0.040 0.000 2.205 52 N HA 0.036 4.772 4.740 -0.006 0.000 0.201 52 N C -0.831 174.720 175.510 0.068 0.000 1.128 52 N CA -0.057 53.014 53.050 0.034 0.000 0.867 52 N CB 0.389 38.895 38.487 0.032 0.000 0.996 52 N HN 0.252 nan 8.380 nan 0.000 0.503 53 Y N 0.255 120.541 120.300 -0.023 0.000 2.341 53 Y HA 0.637 5.183 4.550 -0.006 0.000 0.338 53 Y C 0.171 176.057 175.900 -0.024 0.000 0.965 53 Y CA -1.032 57.058 58.100 -0.016 0.000 1.108 53 Y CB 1.214 39.670 38.460 -0.006 0.000 1.180 53 Y HN -0.050 nan 8.280 nan 0.000 0.458 54 G N 5.768 114.650 108.800 0.138 0.000 2.482 54 G HA2 0.637 4.593 3.960 -0.006 0.000 0.317 54 G HA3 0.637 4.593 3.960 -0.006 0.000 0.317 54 G C -2.270 172.727 174.900 0.163 0.000 1.241 54 G CA -0.807 44.370 45.100 0.127 0.000 0.967 54 G HN 0.686 nan 8.290 nan 0.000 0.482 55 L N 1.142 122.448 121.223 0.139 0.000 2.505 55 L HA 0.519 4.855 4.340 -0.006 0.000 0.266 55 L C 0.899 177.811 176.870 0.070 0.000 0.954 55 L CA 0.059 54.971 54.840 0.120 0.000 0.852 55 L CB 1.814 43.962 42.059 0.149 0.000 1.282 55 L HN 1.179 nan 8.230 nan 0.000 0.403 56 G N 2.631 111.461 108.800 0.050 0.000 2.203 56 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.263 56 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.263 56 G C 0.941 175.863 174.900 0.036 0.000 1.012 56 G CA 0.768 45.891 45.100 0.038 0.000 0.749 56 G HN 1.772 nan 8.290 nan 0.000 0.512 57 G N -3.210 105.609 108.800 0.033 0.000 2.213 57 G HA2 0.425 4.381 3.960 -0.006 0.000 0.236 57 G HA3 0.425 4.381 3.960 -0.006 0.000 0.236 57 G C 0.274 175.196 174.900 0.037 0.000 0.991 57 G CA 1.470 46.587 45.100 0.030 0.000 0.629 57 G HN 2.232 nan 8.290 nan 0.000 0.517 58 E N 0.110 120.339 120.200 0.047 0.000 2.277 58 E HA 0.844 5.190 4.350 -0.006 0.000 0.266 58 E C 0.280 176.893 176.600 0.022 0.000 0.901 58 E CA 0.204 56.634 56.400 0.051 0.000 0.782 58 E CB 1.189 30.948 29.700 0.099 0.000 1.228 58 E HN 1.722 nan 8.360 nan 0.000 0.424 59 S N -0.048 115.608 115.700 -0.074 0.000 2.592 59 S HA 0.237 4.703 4.470 -0.006 0.000 0.271 59 S C 1.201 175.814 174.600 0.021 0.000 1.326 59 S CA -0.017 58.143 58.200 -0.066 0.000 1.024 59 S CB 1.215 64.272 63.200 -0.238 0.000 0.921 59 S HN 0.807 nan 8.310 nan 0.000 0.527 60 V N 2.325 122.280 119.914 0.069 0.000 2.568 60 V HA -0.195 3.921 4.120 -0.006 0.000 0.253 60 V C 2.560 178.691 176.094 0.060 0.000 1.072 60 V CA 2.220 64.542 62.300 0.037 0.000 1.084 60 V CB -1.486 30.312 31.823 -0.042 0.000 0.676 60 V HN 1.066 nan 8.190 nan 0.000 0.469 61 H N 0.291 119.354 119.070 -0.011 0.000 2.321 61 H HA -0.186 4.366 4.556 -0.006 0.000 0.300 61 H C 2.307 177.724 175.328 0.150 0.000 1.087 61 H CA 2.422 58.495 56.048 0.042 0.000 1.319 61 H CB -0.236 29.543 29.762 0.027 0.000 1.379 61 H HN 0.630 nan 8.280 nan 0.000 0.501 62 H N -0.043 119.157 119.070 0.217 0.000 2.395 62 H HA 0.042 4.595 4.556 -0.006 0.000 0.299 62 H C 1.511 176.856 175.328 0.029 0.000 1.070 62 H CA 0.149 56.276 56.048 0.133 0.000 1.356 62 H CB -0.036 29.805 29.762 0.133 0.000 1.401 62 H HN 0.213 nan 8.280 nan 0.000 0.524 63 L N 2.337 123.649 121.223 0.148 0.000 2.810 63 L HA 0.041 4.377 4.340 -0.006 0.000 0.279 63 L C 0.461 177.345 176.870 0.023 0.000 1.144 63 L CA 1.114 55.994 54.840 0.067 0.000 0.998 63 L CB -1.728 40.353 42.059 0.036 0.000 1.342 63 L HN 0.406 nan 8.230 nan 0.000 0.473 64 R N 0.000 120.512 120.500 0.019 0.000 2.786 64 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 64 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 64 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535