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 3ej7_1_I DATA FIRST_RESID 1 DATA SEQUENCE PMISCDMAYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEHLPD 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 0.000 177.384 177.300 0.139 0.000 1.155 1 P CA 0.000 63.149 63.100 0.081 0.000 0.800 1 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2 M N 1.485 121.177 119.600 0.154 0.000 2.327 2 M HA 0.581 5.061 4.480 -0.000 0.000 0.298 2 M C -1.069 175.373 176.300 0.235 0.000 1.065 2 M CA -0.332 55.128 55.300 0.267 0.000 0.916 2 M CB 1.947 34.698 32.600 0.252 0.000 1.630 2 M HN 0.115 nan 8.290 nan 0.000 0.442 3 I N 1.493 122.237 120.570 0.290 0.000 2.569 3 I HA 0.775 4.945 4.170 -0.000 0.000 0.296 3 I C -0.349 175.974 176.117 0.342 0.000 1.028 3 I CA -0.671 60.790 61.300 0.269 0.000 1.082 3 I CB 1.890 40.022 38.000 0.220 0.000 1.264 3 I HN 0.828 nan 8.210 nan 0.000 0.429 4 S N 3.383 119.240 115.700 0.261 0.000 2.549 4 S HA 0.622 5.092 4.470 -0.000 0.000 0.280 4 S C -1.025 173.688 174.600 0.188 0.000 1.109 4 S CA -0.706 57.593 58.200 0.166 0.000 0.905 4 S CB 2.011 65.276 63.200 0.109 0.000 1.081 4 S HN 0.773 nan 8.310 nan 0.000 0.477 5 C N 2.351 121.716 119.300 0.108 0.000 2.344 5 C HA 0.628 5.088 4.460 -0.000 0.000 0.326 5 C C -1.058 173.972 174.990 0.065 0.000 1.201 5 C CA -0.407 58.693 59.018 0.137 0.000 1.410 5 C CB -0.792 27.101 27.740 0.255 0.000 2.070 5 C HN 1.004 nan 8.230 nan 0.000 0.445 6 D N 5.219 125.683 120.400 0.107 0.000 2.249 6 D HA 0.588 5.228 4.640 -0.000 0.000 0.246 6 D C -0.211 176.219 176.300 0.216 0.000 1.114 6 D CA 0.470 54.576 54.000 0.176 0.000 0.854 6 D CB 1.125 42.046 40.800 0.201 0.000 1.132 6 D HN 0.726 nan 8.370 nan 0.000 0.461 7 M N 1.874 121.555 119.600 0.135 0.000 2.465 7 M HA 0.567 5.047 4.480 -0.000 0.000 0.284 7 M C -1.486 174.551 176.300 -0.437 0.000 1.212 7 M CA -0.757 54.419 55.300 -0.207 0.000 0.910 7 M CB 1.791 34.339 32.600 -0.086 0.000 1.725 7 M HN 0.440 nan 8.290 nan 0.000 0.477 8 A N 2.685 125.057 122.820 -0.747 0.000 2.531 8 A HA 0.286 4.606 4.320 -0.000 0.000 0.236 8 A C -0.963 176.515 177.584 -0.176 0.000 1.062 8 A CA 0.235 51.963 52.037 -0.516 0.000 0.760 8 A CB -0.168 18.589 19.000 -0.405 0.000 0.995 8 A HN 0.699 nan 8.150 nan 0.000 0.501 9 Y N 0.413 120.694 120.300 -0.032 0.000 2.757 9 Y HA 0.269 4.819 4.550 0.000 0.000 0.344 9 Y C 1.724 177.608 175.900 -0.027 0.000 1.263 9 Y CA 1.607 59.703 58.100 -0.006 0.000 1.493 9 Y CB 0.390 38.862 38.460 0.020 0.000 1.342 9 Y HN 1.184 nan 8.280 nan 0.000 0.627 10 G N 0.872 109.779 108.800 0.179 0.000 2.367 10 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.181 10 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.181 10 G C 0.070 174.997 174.900 0.045 0.000 1.000 10 G CA -0.813 44.336 45.100 0.082 0.000 0.693 10 G HN 0.474 nan 8.290 nan 0.000 0.480 11 R N 2.306 122.832 120.500 0.043 0.000 2.590 11 R HA 0.534 4.874 4.340 -0.000 0.000 0.274 11 R C 1.345 177.663 176.300 0.030 0.000 1.061 11 R CA 0.641 56.758 56.100 0.027 0.000 1.081 11 R CB 0.373 30.686 30.300 0.023 0.000 0.984 11 R HN 0.484 nan 8.270 nan 0.000 0.448 12 T N -1.258 113.308 114.554 0.020 0.000 2.788 12 T HA 0.088 4.438 4.350 -0.000 0.000 0.287 12 T C 0.599 175.311 174.700 0.020 0.000 1.007 12 T CA -0.709 61.401 62.100 0.017 0.000 1.005 12 T CB 0.657 69.532 68.868 0.011 0.000 1.012 12 T HN 0.405 nan 8.240 nan 0.000 0.530 13 D N -0.119 120.291 120.400 0.017 0.000 2.117 13 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 13 D C 1.912 178.224 176.300 0.019 0.000 0.987 13 D CA 1.463 55.473 54.000 0.018 0.000 0.829 13 D CB -0.347 40.461 40.800 0.013 0.000 0.961 13 D HN 0.870 nan 8.370 nan 0.000 0.460 14 E N 0.379 120.588 120.200 0.015 0.000 2.070 14 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 14 E C 1.969 178.579 176.600 0.016 0.000 1.004 14 E CA 1.203 57.611 56.400 0.013 0.000 0.805 14 E CB 0.056 29.762 29.700 0.009 0.000 0.744 14 E HN 0.328 nan 8.360 nan 0.000 0.451 15 Q N -0.070 119.740 119.800 0.018 0.000 2.079 15 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 15 Q C 2.161 178.182 176.000 0.035 0.000 0.974 15 Q CA 1.417 57.232 55.803 0.020 0.000 0.840 15 Q CB 0.058 28.806 28.738 0.017 0.000 0.898 15 Q HN 0.162 nan 8.270 nan 0.000 0.430 16 K N 0.244 120.670 120.400 0.043 0.000 2.097 16 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 16 K C 2.088 178.738 176.600 0.083 0.000 1.050 16 K CA 0.983 57.312 56.287 0.070 0.000 0.938 16 K CB -0.004 32.527 32.500 0.051 0.000 0.718 16 K HN 0.120 nan 8.250 nan 0.000 0.442 17 R N 0.507 121.038 120.500 0.051 0.000 2.073 17 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 17 R C 2.441 178.757 176.300 0.027 0.000 1.134 17 R CA 1.374 57.499 56.100 0.041 0.000 0.952 17 R CB -0.486 29.829 30.300 0.024 0.000 0.850 17 R HN 0.167 nan 8.270 nan 0.000 0.433 18 A N 1.600 124.431 122.820 0.018 0.000 1.877 18 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 18 A C 2.152 179.730 177.584 -0.009 0.000 1.186 18 A CA 1.101 53.139 52.037 0.001 0.000 0.620 18 A CB -0.525 18.475 19.000 0.001 0.000 0.822 18 A HN 0.223 nan 8.150 nan 0.000 0.443 19 L N 0.906 122.136 121.223 0.012 0.000 1.989 19 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 19 L C 2.846 179.659 176.870 -0.095 0.000 1.071 19 L CA 3.014 57.850 54.840 -0.006 0.000 0.749 19 L CB -0.794 41.312 42.059 0.078 0.000 0.890 19 L HN 0.537 nan 8.230 nan 0.000 0.431 20 S N -0.643 115.048 115.700 -0.015 0.000 2.368 20 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 20 S C 2.138 176.644 174.600 -0.157 0.000 1.029 20 S CA 0.949 59.073 58.200 -0.128 0.000 0.988 20 S CB -1.020 62.281 63.200 0.169 0.000 0.838 20 S HN 0.525 nan 8.310 nan 0.000 0.462 21 A N 1.829 124.606 122.820 -0.071 0.000 1.902 21 A HA 0.195 4.514 4.320 -0.000 0.000 0.217 21 A C 2.403 179.933 177.584 -0.090 0.000 1.181 21 A CA 1.695 53.693 52.037 -0.064 0.000 0.623 21 A CB -1.758 17.223 19.000 -0.032 0.000 0.818 21 A HN 0.682 nan 8.150 nan 0.000 0.443 22 G N -0.565 108.176 108.800 -0.098 0.000 2.394 22 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.214 22 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.214 22 G C 1.345 176.164 174.900 -0.134 0.000 1.176 22 G CA 0.941 45.985 45.100 -0.094 0.000 0.786 22 G HN 0.309 nan 8.290 nan 0.000 0.533 23 L N 0.060 121.154 121.223 -0.215 0.000 2.042 23 L HA 0.023 4.363 4.340 -0.000 0.000 0.210 23 L C 2.811 179.540 176.870 -0.236 0.000 1.076 23 L CA 1.057 55.730 54.840 -0.279 0.000 0.749 23 L CB -1.080 40.661 42.059 -0.530 0.000 0.893 23 L HN 0.115 nan 8.230 nan 0.000 0.432 24 L N -0.995 120.090 121.223 -0.231 0.000 2.109 24 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 24 L C 2.735 179.551 176.870 -0.089 0.000 1.086 24 L CA 1.322 56.074 54.840 -0.147 0.000 0.760 24 L CB -0.670 41.319 42.059 -0.116 0.000 0.910 24 L HN 0.232 nan 8.230 nan 0.000 0.437 25 R N -0.253 120.198 120.500 -0.082 0.000 2.080 25 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 25 R C 2.235 178.504 176.300 -0.051 0.000 1.137 25 R CA 2.287 58.354 56.100 -0.055 0.000 0.943 25 R CB -0.339 29.931 30.300 -0.049 0.000 0.846 25 R HN 0.360 nan 8.270 nan 0.000 0.431 26 V N -1.122 118.755 119.914 -0.062 0.000 2.548 26 V HA -0.114 4.006 4.120 -0.000 0.000 0.249 26 V C 2.266 178.334 176.094 -0.044 0.000 1.055 26 V CA 1.171 63.441 62.300 -0.050 0.000 1.065 26 V CB -0.496 31.295 31.823 -0.052 0.000 0.681 26 V HN 0.192 nan 8.190 nan 0.000 0.462 27 I N 1.016 121.553 120.570 -0.055 0.000 2.286 27 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 27 I C 2.877 178.979 176.117 -0.025 0.000 1.104 27 I CA 2.032 63.309 61.300 -0.039 0.000 1.397 27 I CB -1.146 36.825 38.000 -0.049 0.000 1.072 27 I HN 0.505 nan 8.210 nan 0.000 0.417 28 S N 0.644 116.327 115.700 -0.029 0.000 2.359 28 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 28 S C 1.927 176.519 174.600 -0.014 0.000 1.035 28 S CA 1.730 59.920 58.200 -0.017 0.000 1.018 28 S CB -0.135 63.054 63.200 -0.019 0.000 0.876 28 S HN 0.419 nan 8.310 nan 0.000 0.448 29 E N 0.265 120.454 120.200 -0.018 0.000 2.085 29 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 29 E C 2.301 178.894 176.600 -0.012 0.000 0.994 29 E CA 1.114 57.505 56.400 -0.015 0.000 0.801 29 E CB -0.284 29.405 29.700 -0.018 0.000 0.743 29 E HN 0.634 nan 8.360 nan 0.000 0.453 30 A N 0.498 123.310 122.820 -0.013 0.000 1.897 30 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 30 A C 2.369 179.950 177.584 -0.005 0.000 1.181 30 A CA 1.909 53.940 52.037 -0.009 0.000 0.620 30 A CB -0.666 18.327 19.000 -0.011 0.000 0.821 30 A HN 0.388 nan 8.150 nan 0.000 0.443 31 T N -4.724 109.827 114.554 -0.004 0.000 3.065 31 T HA 0.382 4.732 4.350 -0.000 0.000 0.252 31 T C 1.485 176.186 174.700 0.002 0.000 1.099 31 T CA 1.138 63.238 62.100 0.001 0.000 1.063 31 T CB 0.045 68.915 68.868 0.004 0.000 0.948 31 T HN 1.677 nan 8.240 nan 0.000 0.506 32 G N 0.983 109.782 108.800 -0.001 0.000 2.175 32 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.265 32 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.265 32 G C -0.118 174.784 174.900 0.003 0.000 0.979 32 G CA 0.376 45.476 45.100 0.000 0.000 0.663 32 G HN 0.731 nan 8.290 nan 0.000 0.533 33 E N 1.507 121.710 120.200 0.004 0.000 2.331 33 E HA 0.478 4.828 4.350 -0.000 0.000 0.272 33 E C -1.642 174.963 176.600 0.007 0.000 1.036 33 E CA -1.750 54.655 56.400 0.009 0.000 0.864 33 E CB 0.970 30.678 29.700 0.014 0.000 1.035 33 E HN 0.219 nan 8.360 nan 0.000 0.408 34 P HA 0.037 nan 4.420 nan 0.000 0.271 34 P C -0.132 177.176 177.300 0.012 0.000 1.218 34 P CA 0.064 63.170 63.100 0.010 0.000 0.780 34 P CB 0.827 32.535 31.700 0.013 0.000 0.901 35 R N 1.613 122.117 120.500 0.006 0.000 2.154 35 R HA -0.168 4.172 4.340 -0.000 0.000 0.248 35 R C 1.770 178.083 176.300 0.021 0.000 1.155 35 R CA 1.523 57.626 56.100 0.005 0.000 0.979 35 R CB -0.245 30.053 30.300 -0.004 0.000 0.869 35 R HN 0.596 nan 8.270 nan 0.000 0.452 36 E N 0.087 120.302 120.200 0.025 0.000 2.472 36 E HA -0.115 4.235 4.350 -0.000 0.000 0.200 36 E C 0.370 177.002 176.600 0.053 0.000 1.046 36 E CA 0.739 57.161 56.400 0.037 0.000 0.871 36 E CB -0.142 29.576 29.700 0.030 0.000 0.806 36 E HN 0.281 nan 8.360 nan 0.000 0.533 37 N N 0.312 119.042 118.700 0.051 0.000 2.214 37 N HA 0.240 4.980 4.740 -0.000 0.000 0.214 37 N C -0.483 175.077 175.510 0.083 0.000 1.132 37 N CA -0.011 53.076 53.050 0.061 0.000 0.856 37 N CB 0.738 39.250 38.487 0.042 0.000 1.020 37 N HN 0.143 nan 8.380 nan 0.000 0.509 38 I N 1.095 121.719 120.570 0.089 0.000 2.390 38 I HA 0.233 4.403 4.170 -0.000 0.000 0.283 38 I C -0.628 175.585 176.117 0.161 0.000 1.016 38 I CA -0.945 60.417 61.300 0.103 0.000 1.151 38 I CB 0.770 38.794 38.000 0.041 0.000 1.293 38 I HN -0.093 nan 8.210 nan 0.000 0.458 39 F N 8.048 128.047 119.950 0.080 0.000 2.399 39 F HA 0.529 5.056 4.527 -0.000 0.000 0.342 39 F C -1.036 174.884 175.800 0.200 0.000 1.106 39 F CA -0.293 57.771 58.000 0.107 0.000 1.196 39 F CB 0.828 39.870 39.000 0.069 0.000 1.163 39 F HN 0.295 nan 8.300 nan 0.000 0.547 40 F N 6.946 126.292 119.950 -1.006 0.000 2.573 40 F HA 0.589 5.116 4.527 -0.000 0.000 0.316 40 F C -2.081 173.215 175.800 -0.841 0.000 1.148 40 F CA -1.136 56.472 58.000 -0.653 0.000 0.940 40 F CB 1.255 40.078 39.000 -0.294 0.000 1.214 40 F HN 0.393 nan 8.300 nan 0.000 0.448 41 V N 7.854 127.186 119.914 -0.970 0.000 2.588 41 V HA 0.633 4.753 4.120 -0.000 0.000 0.304 41 V C -1.087 174.540 176.094 -0.778 0.000 1.042 41 V CA -0.617 61.244 62.300 -0.731 0.000 0.877 41 V CB 1.915 33.640 31.823 -0.164 0.000 0.996 41 V HN 0.695 nan 8.190 nan 0.000 0.425 42 I N 7.101 127.288 120.570 -0.638 0.000 2.354 42 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 42 I C 0.032 176.042 176.117 -0.177 0.000 0.989 42 I CA -0.508 60.553 61.300 -0.399 0.000 1.188 42 I CB 1.513 39.320 38.000 -0.322 0.000 1.342 42 I HN 0.499 nan 8.210 nan 0.000 0.457 43 R N 5.768 126.213 120.500 -0.091 0.000 2.393 43 R HA 0.484 4.824 4.340 -0.000 0.000 0.315 43 R C -0.947 175.339 176.300 -0.023 0.000 0.952 43 R CA -0.704 55.372 56.100 -0.040 0.000 0.842 43 R CB 1.810 32.099 30.300 -0.019 0.000 1.163 43 R HN 0.562 nan 8.270 nan 0.000 0.450 44 E N 0.882 121.034 120.200 -0.080 0.000 2.202 44 E HA 0.596 4.946 4.350 -0.000 0.000 0.272 44 E C -0.204 176.087 176.600 -0.515 0.000 0.951 44 E CA -0.836 55.411 56.400 -0.255 0.000 0.813 44 E CB 2.209 31.766 29.700 -0.238 0.000 1.151 44 E HN 0.684 nan 8.360 nan 0.000 0.398 45 G N 0.329 108.810 108.800 -0.531 0.000 2.695 45 G HA2 0.412 4.372 3.960 -0.000 0.000 0.290 45 G HA3 0.412 4.372 3.960 -0.000 0.000 0.290 45 G C -0.758 174.006 174.900 -0.226 0.000 1.410 45 G CA -0.723 44.144 45.100 -0.388 0.000 0.844 45 G HN 0.472 nan 8.290 nan 0.000 0.478 46 S N -0.739 115.017 115.700 0.093 0.000 2.632 46 S HA 0.519 4.989 4.470 -0.000 0.000 0.267 46 S C 1.735 176.503 174.600 0.280 0.000 1.276 46 S CA 0.344 58.708 58.200 0.273 0.000 0.998 46 S CB 1.328 64.703 63.200 0.291 0.000 0.953 46 S HN 1.453 nan 8.310 nan 0.000 0.547 47 G N 0.568 109.502 108.800 0.224 0.000 2.469 47 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 47 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 47 G C 1.139 176.201 174.900 0.270 0.000 1.150 47 G CA 0.942 46.173 45.100 0.218 0.000 0.763 47 G HN 0.703 nan 8.290 nan 0.000 0.561 48 I N 1.457 122.155 120.570 0.212 0.000 2.423 48 I HA -0.108 4.061 4.170 -0.000 0.000 0.254 48 I C 1.599 177.898 176.117 0.303 0.000 1.151 48 I CA 0.868 62.304 61.300 0.226 0.000 1.421 48 I CB -0.222 37.828 38.000 0.082 0.000 1.079 48 I HN 0.012 nan 8.210 nan 0.000 0.431 49 N N -0.356 118.454 118.700 0.183 0.000 2.461 49 N HA 0.034 4.774 4.740 -0.000 0.000 0.188 49 N C -0.521 174.836 175.510 -0.254 0.000 1.134 49 N CA 0.446 53.479 53.050 -0.028 0.000 0.878 49 N CB -0.050 38.356 38.487 -0.135 0.000 0.972 49 N HN 0.209 nan 8.380 nan 0.000 0.456 50 F N -0.366 119.594 119.950 0.017 0.000 2.520 50 F HA 0.439 4.966 4.527 -0.000 0.000 0.322 50 F C -0.047 175.675 175.800 -0.128 0.000 1.103 50 F CA -1.006 56.964 58.000 -0.049 0.000 0.926 50 F CB 1.757 40.740 39.000 -0.030 0.000 1.154 50 F HN -0.403 nan 8.300 nan 0.000 0.453 51 V N 2.952 122.845 119.914 -0.034 0.000 2.376 51 V HA 0.419 4.539 4.120 -0.000 0.000 0.287 51 V C -0.620 175.473 176.094 -0.003 0.000 1.015 51 V CA -0.751 61.461 62.300 -0.147 0.000 0.834 51 V CB 1.319 32.943 31.823 -0.331 0.000 1.001 51 V HN 0.730 nan 8.190 nan 0.000 0.428 52 E N 2.677 122.907 120.200 0.049 0.000 2.266 52 E HA 0.506 4.856 4.350 -0.000 0.000 0.268 52 E C -0.121 176.568 176.600 0.148 0.000 0.879 52 E CA -0.913 55.543 56.400 0.094 0.000 0.762 52 E CB 1.264 31.035 29.700 0.117 0.000 1.199 52 E HN 0.728 nan 8.360 nan 0.000 0.422 53 H N 1.419 120.490 119.070 0.002 0.000 2.690 53 H HA -0.272 4.284 4.556 0.000 0.000 0.309 53 H C 0.995 176.324 175.328 0.002 0.000 1.138 53 H CA 1.144 57.194 56.048 0.003 0.000 1.142 53 H CB -0.848 28.918 29.762 0.006 0.000 1.410 53 H HN 1.082 nan 8.280 nan 0.000 0.409 54 G N -0.229 108.594 108.800 0.038 0.000 2.304 54 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.252 54 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.252 54 G C 0.116 175.035 174.900 0.032 0.000 1.014 54 G CA 0.707 45.821 45.100 0.023 0.000 0.619 54 G HN 0.543 nan 8.290 nan 0.000 0.525 55 E N 0.693 120.928 120.200 0.057 0.000 2.207 55 E HA 0.460 4.810 4.350 -0.000 0.000 0.270 55 E C -0.263 176.378 176.600 0.068 0.000 0.927 55 E CA -0.916 55.535 56.400 0.085 0.000 0.799 55 E CB 1.067 30.825 29.700 0.097 0.000 1.172 55 E HN 0.481 nan 8.360 nan 0.000 0.404 56 H N 1.495 120.602 119.070 0.061 0.000 2.771 56 H HA 0.130 4.686 4.556 0.000 0.000 0.364 56 H C 0.143 175.517 175.328 0.076 0.000 1.133 56 H CA 0.266 56.359 56.048 0.075 0.000 1.423 56 H CB 0.776 30.574 29.762 0.060 0.000 1.425 56 H HN 0.206 nan 8.280 nan 0.000 0.606 57 L N 3.906 125.257 121.223 0.214 0.000 2.375 57 L HA 0.237 4.577 4.340 -0.000 0.000 0.271 57 L C -1.793 175.151 176.870 0.124 0.000 1.107 57 L CA -1.900 53.021 54.840 0.135 0.000 0.806 57 L CB 0.979 43.099 42.059 0.101 0.000 1.146 57 L HN 0.408 nan 8.230 nan 0.000 0.447 58 P HA 0.230 nan 4.420 nan 0.000 0.276 58 P C -0.879 176.457 177.300 0.061 0.000 1.244 58 P CA -0.139 62.999 63.100 0.064 0.000 0.801 58 P CB 1.069 32.794 31.700 0.042 0.000 1.006 59 D N 0.000 120.438 120.400 0.064 0.000 0.000 59 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 59 D CA 0.000 54.045 54.000 0.075 0.000 0.000 59 D CB 0.000 40.834 40.800 0.057 0.000 0.000 59 D HN 0.000 nan 8.370 nan 0.000 0.000