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 3n1s_1_N DATA FIRST_RESID 2 DATA SEQUENCE AEETIFSKII RREIPSDIVY QDDLVTAFRD ISPQAPTHIL IIPNILIPTV DATA SEQUENCE NDVSAEHEQA LGRMITVAAK IAEQEGIAED GYRLIMNTNR HGGQEVYHIH DATA SEQUENCE MHLLGGRPLG PMLAH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.000 19.000 0.001 0.000 0.831 3 E N 1.428 121.634 120.200 0.010 0.000 2.231 3 E HA 0.441 4.792 4.350 0.002 0.000 0.277 3 E C -0.450 176.170 176.600 0.035 0.000 0.999 3 E CA -0.389 56.022 56.400 0.017 0.000 0.827 3 E CB 0.956 30.661 29.700 0.009 0.000 1.101 3 E HN 0.525 nan 8.360 nan 0.000 0.393 4 E N 0.714 120.940 120.200 0.043 0.000 2.404 4 E HA 0.096 4.447 4.350 0.002 0.000 0.261 4 E C 0.350 176.993 176.600 0.071 0.000 1.074 4 E CA 0.169 56.614 56.400 0.075 0.000 0.917 4 E CB 0.646 30.392 29.700 0.076 0.000 0.965 4 E HN 0.513 nan 8.360 nan 0.000 0.433 5 T N -1.408 113.207 114.554 0.102 0.000 2.893 5 T HA 0.280 4.631 4.350 0.002 0.000 0.279 5 T C 1.477 176.199 174.700 0.036 0.000 0.991 5 T CA -0.700 61.423 62.100 0.037 0.000 0.950 5 T CB 0.420 69.262 68.868 -0.043 0.000 1.223 5 T HN 0.552 nan 8.240 nan 0.000 0.585 6 I N -1.801 118.765 120.570 -0.006 0.000 2.423 6 I HA -0.015 4.156 4.170 0.002 0.000 0.254 6 I C 1.816 178.016 176.117 0.138 0.000 1.151 6 I CA 1.310 62.635 61.300 0.041 0.000 1.421 6 I CB -0.795 37.227 38.000 0.037 0.000 1.079 6 I HN 0.309 nan 8.210 nan 0.000 0.431 7 F N 1.958 121.837 119.950 -0.119 0.000 2.216 7 F HA -0.095 4.432 4.527 0.001 0.000 0.300 7 F C 2.770 178.431 175.800 -0.231 0.000 1.085 7 F CA 0.744 58.598 58.000 -0.244 0.000 1.326 7 F CB -1.313 37.495 39.000 -0.321 0.000 1.027 7 F HN 0.116 nan 8.300 nan 0.000 0.497 8 S N -0.118 115.642 115.700 0.100 0.000 2.368 8 S HA -0.177 4.294 4.470 0.002 0.000 0.225 8 S C 2.016 176.618 174.600 0.002 0.000 1.030 8 S CA 1.083 59.328 58.200 0.075 0.000 0.999 8 S CB -0.172 63.101 63.200 0.123 0.000 0.844 8 S HN 0.364 nan 8.310 nan 0.000 0.459 9 K N 0.723 121.118 120.400 -0.008 0.000 2.097 9 K HA 0.003 4.324 4.320 0.002 0.000 0.206 9 K C 1.959 178.493 176.600 -0.110 0.000 1.049 9 K CA 1.096 57.357 56.287 -0.043 0.000 0.933 9 K CB -0.325 32.157 32.500 -0.030 0.000 0.717 9 K HN 0.342 nan 8.250 nan 0.000 0.442 10 I N 1.057 121.513 120.570 -0.190 0.000 2.142 10 I HA -0.306 3.865 4.170 0.002 0.000 0.240 10 I C 2.244 178.174 176.117 -0.311 0.000 1.078 10 I CA 1.351 62.429 61.300 -0.370 0.000 1.343 10 I CB -0.299 37.225 38.000 -0.793 0.000 1.046 10 I HN 0.104 nan 8.210 nan 0.000 0.405 11 I N 0.345 120.769 120.570 -0.242 0.000 2.248 11 I HA -0.294 3.877 4.170 0.002 0.000 0.248 11 I C 2.153 178.220 176.117 -0.083 0.000 1.107 11 I CA 1.562 62.784 61.300 -0.131 0.000 1.373 11 I CB -0.294 37.676 38.000 -0.050 0.000 1.055 11 I HN 0.151 nan 8.210 nan 0.000 0.418 12 R N 0.317 120.774 120.500 -0.072 0.000 2.334 12 R HA 0.207 4.548 4.340 0.002 0.000 0.220 12 R C 0.074 176.340 176.300 -0.056 0.000 0.917 12 R CA -0.099 55.973 56.100 -0.046 0.000 1.073 12 R CB 0.173 30.458 30.300 -0.025 0.000 1.056 12 R HN 0.159 nan 8.270 nan 0.000 0.506 13 R N 0.255 120.705 120.500 -0.083 0.000 3.422 13 R HA -0.209 4.132 4.340 0.002 0.000 0.267 13 R C -0.279 175.984 176.300 -0.062 0.000 1.074 13 R CA 0.792 56.845 56.100 -0.078 0.000 0.718 13 R CB -1.554 28.710 30.300 -0.061 0.000 1.157 13 R HN 0.447 nan 8.270 nan 0.000 0.440 14 E N -0.133 120.029 120.200 -0.064 0.000 2.489 14 E HA 0.218 4.569 4.350 0.002 0.000 0.204 14 E C 0.273 176.842 176.600 -0.052 0.000 1.006 14 E CA 0.307 56.678 56.400 -0.048 0.000 0.936 14 E CB 0.574 30.254 29.700 -0.035 0.000 1.002 14 E HN 0.318 nan 8.360 nan 0.000 0.488 15 I N 1.797 122.322 120.570 -0.076 0.000 2.533 15 I HA 0.275 4.446 4.170 0.002 0.000 0.290 15 I C -2.523 173.535 176.117 -0.098 0.000 1.056 15 I CA -2.623 58.631 61.300 -0.077 0.000 1.057 15 I CB 2.226 40.178 38.000 -0.080 0.000 1.240 15 I HN -0.252 nan 8.210 nan 0.000 0.423 16 P HA 0.123 nan 4.420 nan 0.000 0.266 16 P C -0.830 176.410 177.300 -0.101 0.000 1.195 16 P CA 0.072 63.128 63.100 -0.074 0.000 0.768 16 P CB 0.614 32.286 31.700 -0.047 0.000 0.838 17 S N 0.294 115.933 115.700 -0.102 0.000 2.611 17 S HA 0.379 4.850 4.470 0.002 0.000 0.268 17 S C -1.657 172.915 174.600 -0.047 0.000 1.156 17 S CA -0.956 57.181 58.200 -0.104 0.000 0.817 17 S CB 1.226 64.273 63.200 -0.255 0.000 1.122 17 S HN 0.209 nan 8.310 nan 0.000 0.466 18 D N 1.516 121.918 120.400 0.004 0.000 2.485 18 D HA 0.415 5.056 4.640 0.002 0.000 0.221 18 D C -0.461 175.876 176.300 0.061 0.000 1.112 18 D CA -0.074 53.938 54.000 0.021 0.000 0.911 18 D CB 0.630 41.444 40.800 0.023 0.000 1.019 18 D HN 0.512 nan 8.370 nan 0.000 0.516 19 I N 1.880 122.473 120.570 0.038 0.000 2.416 19 I HA -0.036 4.135 4.170 0.002 0.000 0.288 19 I C 1.792 177.942 176.117 0.055 0.000 1.051 19 I CA -0.301 61.040 61.300 0.068 0.000 1.375 19 I CB 1.448 39.458 38.000 0.018 0.000 1.407 19 I HN 0.174 nan 8.210 nan 0.000 0.516 20 V N 4.378 124.340 119.914 0.081 0.000 3.431 20 V HA 0.219 4.340 4.120 0.002 0.000 0.253 20 V C -0.059 176.114 176.094 0.130 0.000 1.184 20 V CA 0.226 62.570 62.300 0.074 0.000 1.104 20 V CB -0.393 31.460 31.823 0.050 0.000 0.799 20 V HN 0.700 nan 8.190 nan 0.000 0.462 21 Y N 0.472 120.769 120.300 -0.005 0.000 2.480 21 Y HA 0.655 5.206 4.550 0.001 0.000 0.329 21 Y C -1.038 174.864 175.900 0.003 0.000 1.127 21 Y CA -0.632 57.463 58.100 -0.008 0.000 1.037 21 Y CB 1.706 40.155 38.460 -0.019 0.000 1.320 21 Y HN 0.272 nan 8.280 nan 0.000 0.446 22 Q N 4.576 124.084 119.800 -0.487 0.000 2.320 22 Q HA 0.399 4.740 4.340 0.002 0.000 0.272 22 Q C -2.048 173.704 176.000 -0.413 0.000 1.023 22 Q CA -0.655 55.004 55.803 -0.240 0.000 0.855 22 Q CB 2.094 30.771 28.738 -0.101 0.000 1.367 22 Q HN 0.834 nan 8.270 nan 0.000 0.406 23 D N 0.844 121.176 120.400 -0.114 0.000 2.846 23 D HA 0.150 4.791 4.640 0.002 0.000 0.273 23 D C 0.324 176.639 176.300 0.025 0.000 1.145 23 D CA -0.234 53.734 54.000 -0.054 0.000 1.091 23 D CB 0.156 40.984 40.800 0.047 0.000 1.364 23 D HN 0.557 nan 8.370 nan 0.000 0.613 24 D N -0.688 119.735 120.400 0.038 0.000 2.348 24 D HA -0.062 4.579 4.640 0.002 0.000 0.216 24 D C 1.530 177.869 176.300 0.065 0.000 0.970 24 D CA 0.672 54.697 54.000 0.042 0.000 0.889 24 D CB 0.073 40.894 40.800 0.034 0.000 0.912 24 D HN 0.386 nan 8.370 nan 0.000 0.524 25 L N -0.459 120.818 121.223 0.090 0.000 2.500 25 L HA 0.249 4.590 4.340 0.002 0.000 0.219 25 L C 0.467 177.405 176.870 0.113 0.000 1.057 25 L CA 0.030 54.929 54.840 0.097 0.000 0.854 25 L CB 0.897 43.013 42.059 0.094 0.000 1.078 25 L HN -0.170 nan 8.230 nan 0.000 0.480 26 V N -0.776 119.224 119.914 0.144 0.000 3.007 26 V HA 0.478 4.599 4.120 0.002 0.000 0.311 26 V C -0.777 175.432 176.094 0.191 0.000 1.120 26 V CA -0.442 61.950 62.300 0.153 0.000 0.980 26 V CB 2.449 34.351 31.823 0.131 0.000 1.033 26 V HN 0.008 nan 8.190 nan 0.000 0.429 27 T N 2.624 117.275 114.554 0.162 0.000 2.886 27 T HA 0.787 5.138 4.350 0.002 0.000 0.292 27 T C -0.585 174.214 174.700 0.164 0.000 1.012 27 T CA -0.342 61.867 62.100 0.181 0.000 0.982 27 T CB 1.741 70.690 68.868 0.135 0.000 1.018 27 T HN 1.009 nan 8.240 nan 0.000 0.451 28 A N 3.093 126.018 122.820 0.174 0.000 2.355 28 A HA 0.960 5.281 4.320 0.002 0.000 0.317 28 A C -1.036 176.595 177.584 0.080 0.000 1.094 28 A CA -0.808 51.238 52.037 0.014 0.000 0.764 28 A CB 0.550 19.539 19.000 -0.018 0.000 1.230 28 A HN 0.837 nan 8.150 nan 0.000 0.448 29 F N -0.460 119.413 119.950 -0.129 0.000 2.631 29 F HA 0.713 5.241 4.527 0.001 0.000 0.308 29 F C -0.289 175.419 175.800 -0.152 0.000 1.097 29 F CA -1.193 56.722 58.000 -0.142 0.000 0.952 29 F CB 1.223 40.106 39.000 -0.194 0.000 1.307 29 F HN 0.538 nan 8.300 nan 0.000 0.450 30 R N 1.621 122.140 120.500 0.032 0.000 2.543 30 R HA 0.107 4.448 4.340 0.002 0.000 0.277 30 R C -0.404 175.851 176.300 -0.076 0.000 1.074 30 R CA -0.500 55.568 56.100 -0.055 0.000 1.076 30 R CB 0.451 30.749 30.300 -0.004 0.000 0.993 30 R HN 0.728 nan 8.270 nan 0.000 0.459 31 D N 2.325 122.591 120.400 -0.223 0.000 2.424 31 D HA -0.061 4.580 4.640 0.002 0.000 0.244 31 D C 0.968 177.193 176.300 -0.125 0.000 1.134 31 D CA 0.164 53.990 54.000 -0.290 0.000 0.881 31 D CB 0.971 41.303 40.800 -0.780 0.000 1.191 31 D HN 0.479 nan 8.370 nan 0.000 0.445 32 I N 1.864 122.407 120.570 -0.044 0.000 2.676 32 I HA -0.163 4.008 4.170 0.002 0.000 0.259 32 I C 0.376 176.488 176.117 -0.008 0.000 1.194 32 I CA 0.785 62.083 61.300 -0.004 0.000 1.473 32 I CB 0.278 38.295 38.000 0.029 0.000 1.096 32 I HN 0.115 nan 8.210 nan 0.000 0.443 33 S N 2.924 118.608 115.700 -0.027 0.000 2.060 33 S HA 0.351 4.822 4.470 0.002 0.000 0.156 33 S C -2.392 172.222 174.600 0.024 0.000 1.690 33 S CA -0.953 57.254 58.200 0.011 0.000 1.238 33 S CB 0.594 63.816 63.200 0.038 0.000 1.150 33 S HN 0.152 nan 8.310 nan 0.000 0.437 34 P HA 0.150 nan 4.420 nan 0.000 0.268 34 P C -0.263 177.186 177.300 0.247 0.000 1.204 34 P CA -0.042 63.153 63.100 0.158 0.000 0.768 34 P CB 0.815 32.580 31.700 0.109 0.000 0.842 35 Q N 0.647 120.704 119.800 0.428 0.000 2.247 35 Q HA 0.409 4.750 4.340 0.002 0.000 0.211 35 Q C 0.296 176.328 176.000 0.053 0.000 0.861 35 Q CA -0.042 55.858 55.803 0.162 0.000 0.949 35 Q CB 0.834 29.633 28.738 0.101 0.000 1.115 35 Q HN 0.594 nan 8.270 nan 0.000 0.507 36 A N 0.082 122.943 122.820 0.067 0.000 2.609 36 A HA 0.492 4.813 4.320 0.002 0.000 0.291 36 A C -2.419 175.199 177.584 0.056 0.000 1.096 36 A CA -1.203 50.849 52.037 0.024 0.000 0.684 36 A CB 0.777 19.757 19.000 -0.034 0.000 1.282 36 A HN -0.181 nan 8.150 nan 0.000 0.412 37 P HA -0.050 nan 4.420 nan 0.000 0.216 37 P C 0.464 177.789 177.300 0.042 0.000 1.150 37 P CA 1.584 64.706 63.100 0.037 0.000 0.843 37 P CB 0.148 31.863 31.700 0.024 0.000 0.787 38 T N -0.341 114.236 114.554 0.039 0.000 2.758 38 T HA 0.284 4.635 4.350 0.002 0.000 0.285 38 T C -0.762 173.993 174.700 0.091 0.000 0.981 38 T CA -0.279 61.846 62.100 0.041 0.000 0.965 38 T CB 0.182 69.052 68.868 0.003 0.000 0.927 38 T HN 0.109 nan 8.240 nan 0.000 0.448 39 H N 3.526 122.589 119.070 -0.011 0.000 3.162 39 H HA 0.521 5.078 4.556 0.002 0.000 0.309 39 H C -1.233 174.066 175.328 -0.049 0.000 1.156 39 H CA -0.618 55.431 56.048 0.001 0.000 1.586 39 H CB 0.368 30.150 29.762 0.032 0.000 1.740 39 H HN 0.477 nan 8.280 nan 0.000 0.525 40 I N 5.693 126.353 120.570 0.150 0.000 2.509 40 I HA 0.243 4.414 4.170 0.002 0.000 0.293 40 I C -0.657 175.343 176.117 -0.195 0.000 1.020 40 I CA -0.826 60.419 61.300 -0.092 0.000 1.088 40 I CB 2.282 40.221 38.000 -0.101 0.000 1.267 40 I HN 0.391 nan 8.210 nan 0.000 0.430 41 L N 6.743 127.638 121.223 -0.546 0.000 2.307 41 L HA 0.576 4.917 4.340 0.002 0.000 0.282 41 L C -0.663 175.825 176.870 -0.635 0.000 1.051 41 L CA -0.576 53.849 54.840 -0.693 0.000 0.804 41 L CB 1.337 42.693 42.059 -1.172 0.000 1.197 41 L HN 0.425 nan 8.230 nan 0.000 0.431 42 I N 5.034 125.409 120.570 -0.326 0.000 2.418 42 I HA 0.498 4.669 4.170 0.002 0.000 0.287 42 I C -0.369 175.706 176.117 -0.070 0.000 1.008 42 I CA -0.481 60.708 61.300 -0.184 0.000 1.104 42 I CB 1.869 39.796 38.000 -0.123 0.000 1.264 42 I HN 0.515 nan 8.210 nan 0.000 0.438 43 I N 4.937 125.503 120.570 -0.007 0.000 2.769 43 I HA 0.699 4.870 4.170 0.002 0.000 0.298 43 I C -2.881 173.322 176.117 0.143 0.000 1.128 43 I CA -2.416 58.946 61.300 0.103 0.000 1.031 43 I CB 2.864 40.911 38.000 0.079 0.000 1.235 43 I HN 0.179 nan 8.210 nan 0.000 0.423 44 P HA 0.207 nan 4.420 nan 0.000 0.275 44 P C -0.557 176.898 177.300 0.258 0.000 1.228 44 P CA 0.005 63.213 63.100 0.180 0.000 0.786 44 P CB 0.878 32.647 31.700 0.114 0.000 0.927 45 N N 0.884 119.687 118.700 0.172 0.000 2.244 45 N HA -0.066 4.675 4.740 0.002 0.000 0.183 45 N C 0.952 176.576 175.510 0.191 0.000 1.016 45 N CA 0.375 53.521 53.050 0.161 0.000 0.866 45 N CB -0.309 38.240 38.487 0.103 0.000 0.980 45 N HN 0.546 nan 8.380 nan 0.000 0.430 46 I N -0.662 119.991 120.570 0.139 0.000 2.532 46 I HA 0.243 4.414 4.170 0.002 0.000 0.292 46 I C -0.094 175.992 176.117 -0.053 0.000 1.014 46 I CA -0.953 60.390 61.300 0.071 0.000 1.340 46 I CB 0.764 38.787 38.000 0.038 0.000 1.422 46 I HN -0.186 nan 8.210 nan 0.000 0.528 47 L N 6.967 128.115 121.223 -0.126 0.000 2.477 47 L HA 0.380 4.721 4.340 0.002 0.000 0.272 47 L C -0.674 175.996 176.870 -0.332 0.000 1.157 47 L CA 0.781 55.376 54.840 -0.408 0.000 0.889 47 L CB -0.276 41.687 42.059 -0.159 0.000 1.158 47 L HN 0.523 nan 8.230 nan 0.000 0.473 48 I N 7.797 128.095 120.570 -0.453 0.000 2.476 48 I HA 0.286 4.457 4.170 0.002 0.000 0.281 48 I C -1.811 174.201 176.117 -0.175 0.000 1.040 48 I CA -1.494 59.650 61.300 -0.260 0.000 1.094 48 I CB 1.715 39.532 38.000 -0.306 0.000 1.219 48 I HN 0.469 nan 8.210 nan 0.000 0.450 49 P HA -0.084 nan 4.420 nan 0.000 0.215 49 P C 0.387 177.738 177.300 0.085 0.000 1.157 49 P CA 1.304 64.430 63.100 0.044 0.000 0.863 49 P CB 0.185 31.938 31.700 0.089 0.000 0.787 50 T N -6.139 108.452 114.554 0.061 0.000 2.865 50 T HA 0.314 4.665 4.350 0.002 0.000 0.294 50 T C 0.860 175.570 174.700 0.017 0.000 1.119 50 T CA -0.743 61.385 62.100 0.048 0.000 1.007 50 T CB 1.014 69.944 68.868 0.102 0.000 1.225 50 T HN -0.303 nan 8.240 nan 0.000 0.515 51 V N 1.751 121.669 119.914 0.006 0.000 2.720 51 V HA -0.127 3.994 4.120 0.002 0.000 0.256 51 V C 2.347 178.456 176.094 0.026 0.000 1.082 51 V CA 1.584 63.890 62.300 0.009 0.000 1.101 51 V CB -1.016 30.807 31.823 0.000 0.000 0.693 51 V HN 0.788 nan 8.190 nan 0.000 0.479 52 N N 0.518 119.238 118.700 0.032 0.000 2.453 52 N HA -0.114 4.627 4.740 0.002 0.000 0.183 52 N C 1.111 176.647 175.510 0.043 0.000 1.041 52 N CA 1.093 54.164 53.050 0.035 0.000 0.900 52 N CB -0.161 38.347 38.487 0.035 0.000 0.961 52 N HN 0.546 nan 8.380 nan 0.000 0.443 53 D N 0.443 120.872 120.400 0.048 0.000 2.349 53 D HA 0.012 4.653 4.640 0.002 0.000 0.214 53 D C 0.707 177.077 176.300 0.116 0.000 1.063 53 D CA -0.014 54.024 54.000 0.063 0.000 0.847 53 D CB 0.531 41.357 40.800 0.044 0.000 0.933 53 D HN 0.080 nan 8.370 nan 0.000 0.513 54 V N 0.010 119.997 119.914 0.121 0.000 2.924 54 V HA 0.511 4.631 4.120 0.002 0.000 0.305 54 V C 0.405 176.632 176.094 0.221 0.000 1.073 54 V CA -0.631 61.825 62.300 0.260 0.000 1.098 54 V CB 1.343 33.260 31.823 0.158 0.000 1.000 54 V HN 0.115 nan 8.190 nan 0.000 0.484 55 S N 2.104 117.941 115.700 0.228 0.000 2.685 55 S HA 0.804 5.275 4.470 0.002 0.000 0.282 55 S C 0.884 175.420 174.600 -0.106 0.000 1.159 55 S CA -0.302 57.872 58.200 -0.044 0.000 0.833 55 S CB 1.320 64.424 63.200 -0.160 0.000 1.151 55 S HN 1.804 nan 8.310 nan 0.000 0.485 56 A N 1.100 123.866 122.820 -0.090 0.000 1.948 56 A HA -0.151 4.170 4.320 0.002 0.000 0.220 56 A C 2.012 179.543 177.584 -0.088 0.000 1.177 56 A CA 1.974 53.975 52.037 -0.061 0.000 0.636 56 A CB -1.408 17.565 19.000 -0.046 0.000 0.815 56 A HN 1.008 nan 8.150 nan 0.000 0.449 57 E N -1.116 118.972 120.200 -0.187 0.000 2.333 57 E HA -0.240 4.111 4.350 0.002 0.000 0.198 57 E C 1.112 177.655 176.600 -0.095 0.000 1.007 57 E CA 1.284 57.585 56.400 -0.165 0.000 0.845 57 E CB -0.514 29.063 29.700 -0.205 0.000 0.766 57 E HN 0.757 nan 8.360 nan 0.000 0.507 58 H N 0.834 119.914 119.070 0.016 0.000 2.548 58 H HA 0.155 4.712 4.556 0.002 0.000 0.265 58 H C 1.280 176.621 175.328 0.022 0.000 0.969 58 H CA 0.562 56.622 56.048 0.021 0.000 1.155 58 H CB 0.226 30.000 29.762 0.020 0.000 1.394 58 H HN 0.398 nan 8.280 nan 0.000 0.570 59 E N 0.943 121.208 120.200 0.109 0.000 2.118 59 E HA -0.214 4.137 4.350 0.002 0.000 0.195 59 E C 2.036 178.674 176.600 0.064 0.000 0.992 59 E CA 0.813 57.257 56.400 0.074 0.000 0.804 59 E CB 0.119 29.844 29.700 0.041 0.000 0.741 59 E HN 0.476 nan 8.360 nan 0.000 0.458 60 Q N 0.388 120.225 119.800 0.061 0.000 2.084 60 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 60 Q C 2.150 178.186 176.000 0.060 0.000 0.978 60 Q CA 1.424 57.258 55.803 0.052 0.000 0.844 60 Q CB -0.097 28.670 28.738 0.048 0.000 0.898 60 Q HN 0.248 nan 8.270 nan 0.000 0.426 61 A N 0.618 123.486 122.820 0.079 0.000 1.930 61 A HA -0.134 4.187 4.320 0.002 0.000 0.217 61 A C 2.037 179.657 177.584 0.060 0.000 1.175 61 A CA 1.063 53.146 52.037 0.076 0.000 0.627 61 A CB -0.631 18.423 19.000 0.091 0.000 0.815 61 A HN 0.433 nan 8.150 nan 0.000 0.443 62 L N -0.701 120.560 121.223 0.065 0.000 2.046 62 L HA -0.122 4.219 4.340 0.002 0.000 0.208 62 L C 2.829 179.718 176.870 0.032 0.000 1.077 62 L CA 1.157 56.026 54.840 0.047 0.000 0.747 62 L CB -0.799 41.294 42.059 0.056 0.000 0.896 62 L HN 0.477 nan 8.230 nan 0.000 0.432 63 G N -0.287 108.533 108.800 0.033 0.000 2.422 63 G HA2 -0.297 3.664 3.960 0.002 0.000 0.218 63 G HA3 -0.297 3.664 3.960 0.002 0.000 0.218 63 G C 1.697 176.602 174.900 0.008 0.000 1.146 63 G CA 0.637 45.749 45.100 0.020 0.000 0.769 63 G HN 0.183 nan 8.290 nan 0.000 0.547 64 R N 0.340 120.848 120.500 0.015 0.000 2.120 64 R HA 0.084 4.425 4.340 0.002 0.000 0.234 64 R C 2.542 178.820 176.300 -0.035 0.000 1.123 64 R CA 1.295 57.394 56.100 -0.001 0.000 0.975 64 R CB -0.515 29.804 30.300 0.032 0.000 0.866 64 R HN 0.425 nan 8.270 nan 0.000 0.446 65 M N -0.652 118.938 119.600 -0.016 0.000 2.108 65 M HA -0.156 4.325 4.480 0.002 0.000 0.261 65 M C 1.990 178.257 176.300 -0.055 0.000 1.066 65 M CA 1.756 57.035 55.300 -0.035 0.000 1.107 65 M CB -0.308 32.289 32.600 -0.005 0.000 1.356 65 M HN 0.132 nan 8.290 nan 0.000 0.406 66 I N -0.247 120.305 120.570 -0.030 0.000 2.406 66 I HA -0.184 3.987 4.170 0.002 0.000 0.249 66 I C 2.660 178.754 176.117 -0.039 0.000 1.122 66 I CA 1.510 62.799 61.300 -0.019 0.000 1.431 66 I CB -0.621 37.383 38.000 0.006 0.000 1.087 66 I HN 0.411 nan 8.210 nan 0.000 0.424 67 T N -1.327 113.196 114.554 -0.051 0.000 2.821 67 T HA -0.076 4.275 4.350 0.002 0.000 0.267 67 T C 1.857 176.471 174.700 -0.143 0.000 1.046 67 T CA 0.906 62.966 62.100 -0.066 0.000 1.139 67 T CB -0.813 68.027 68.868 -0.046 0.000 0.871 67 T HN 0.113 nan 8.240 nan 0.000 0.454 68 V N 2.174 121.953 119.914 -0.224 0.000 2.343 68 V HA -0.063 4.058 4.120 0.002 0.000 0.247 68 V C 3.256 179.173 176.094 -0.295 0.000 1.051 68 V CA 1.519 63.572 62.300 -0.413 0.000 1.036 68 V CB -1.441 30.027 31.823 -0.590 0.000 0.654 68 V HN 0.686 nan 8.190 nan 0.000 0.451 69 A N 0.141 122.845 122.820 -0.194 0.000 1.883 69 A HA -0.194 4.127 4.320 0.002 0.000 0.217 69 A C 2.447 179.904 177.584 -0.211 0.000 1.186 69 A CA 2.322 54.255 52.037 -0.174 0.000 0.624 69 A CB -0.856 18.096 19.000 -0.080 0.000 0.822 69 A HN 0.583 nan 8.150 nan 0.000 0.444 70 A N -0.247 122.500 122.820 -0.123 0.000 1.902 70 A HA -0.196 4.125 4.320 0.002 0.000 0.217 70 A C 2.150 179.657 177.584 -0.129 0.000 1.181 70 A CA 2.129 54.114 52.037 -0.087 0.000 0.623 70 A CB -0.501 18.499 19.000 0.000 0.000 0.818 70 A HN 0.596 nan 8.150 nan 0.000 0.443 71 K N -0.246 120.072 120.400 -0.135 0.000 2.026 71 K HA -0.108 4.213 4.320 0.002 0.000 0.208 71 K C 1.802 178.329 176.600 -0.122 0.000 1.048 71 K CA 1.797 58.017 56.287 -0.112 0.000 0.929 71 K CB -0.329 32.093 32.500 -0.131 0.000 0.713 71 K HN 0.509 nan 8.250 nan 0.000 0.439 72 I N 0.930 121.397 120.570 -0.172 0.000 2.315 72 I HA -0.192 3.979 4.170 0.002 0.000 0.248 72 I C 2.503 178.505 176.117 -0.192 0.000 1.117 72 I CA 0.876 62.085 61.300 -0.151 0.000 1.404 72 I CB -0.371 37.536 38.000 -0.155 0.000 1.071 72 I HN 0.259 nan 8.210 nan 0.000 0.419 73 A N 0.650 123.279 122.820 -0.317 0.000 1.908 73 A HA -0.285 4.036 4.320 0.002 0.000 0.218 73 A C 2.331 179.795 177.584 -0.200 0.000 1.181 73 A CA 2.107 53.888 52.037 -0.427 0.000 0.627 73 A CB -0.654 17.755 19.000 -0.986 0.000 0.818 73 A HN 0.504 nan 8.150 nan 0.000 0.445 74 E N -0.645 119.475 120.200 -0.132 0.000 2.051 74 E HA -0.284 4.067 4.350 0.002 0.000 0.192 74 E C 2.224 178.798 176.600 -0.044 0.000 0.991 74 E CA 1.363 57.730 56.400 -0.055 0.000 0.799 74 E CB -0.212 29.470 29.700 -0.030 0.000 0.748 74 E HN 0.750 nan 8.360 nan 0.000 0.449 75 Q N 0.063 119.833 119.800 -0.050 0.000 2.112 75 Q HA -0.208 4.133 4.340 0.002 0.000 0.206 75 Q C 1.711 177.693 176.000 -0.030 0.000 0.987 75 Q CA 1.597 57.383 55.803 -0.029 0.000 0.858 75 Q CB 0.105 28.829 28.738 -0.022 0.000 0.905 75 Q HN 0.243 nan 8.270 nan 0.000 0.420 76 E N -1.216 118.954 120.200 -0.050 0.000 2.427 76 E HA -0.005 4.346 4.350 0.002 0.000 0.196 76 E C 0.940 177.525 176.600 -0.025 0.000 1.028 76 E CA 0.788 57.165 56.400 -0.039 0.000 0.864 76 E CB 0.452 30.117 29.700 -0.060 0.000 0.813 76 E HN 0.606 nan 8.360 nan 0.000 0.514 77 G N 2.176 110.962 108.800 -0.023 0.000 2.136 77 G HA2 -0.274 3.687 3.960 0.002 0.000 0.242 77 G HA3 -0.274 3.687 3.960 0.002 0.000 0.242 77 G C 0.839 175.744 174.900 0.008 0.000 0.989 77 G CA 0.534 45.632 45.100 -0.004 0.000 0.682 77 G HN 0.447 nan 8.290 nan 0.000 0.522 78 I N -3.118 117.454 120.570 0.003 0.000 4.018 78 I HA 0.699 4.870 4.170 0.002 0.000 0.337 78 I C 1.976 178.172 176.117 0.132 0.000 1.327 78 I CA 0.665 61.994 61.300 0.049 0.000 1.100 78 I CB 0.139 38.161 38.000 0.036 0.000 1.025 78 I HN 0.110 nan 8.210 nan 0.000 0.396 79 A N 1.941 124.819 122.820 0.097 0.000 1.898 79 A HA -0.139 4.182 4.320 0.002 0.000 0.216 79 A C 2.197 179.888 177.584 0.180 0.000 1.181 79 A CA 1.807 53.968 52.037 0.207 0.000 0.620 79 A CB -0.447 18.619 19.000 0.110 0.000 0.819 79 A HN 0.573 nan 8.150 nan 0.000 0.442 80 E N -0.216 120.041 120.200 0.095 0.000 2.046 80 E HA -0.139 4.212 4.350 0.002 0.000 0.190 80 E C 1.466 178.094 176.600 0.048 0.000 0.982 80 E CA 1.066 57.501 56.400 0.058 0.000 0.800 80 E CB -0.129 29.593 29.700 0.036 0.000 0.756 80 E HN 0.499 nan 8.360 nan 0.000 0.449 81 D N -0.254 120.179 120.400 0.055 0.000 2.117 81 D HA -0.004 4.637 4.640 0.002 0.000 0.198 81 D C 1.025 177.346 176.300 0.035 0.000 0.982 81 D CA 1.451 55.474 54.000 0.039 0.000 0.828 81 D CB 0.123 40.947 40.800 0.041 0.000 0.967 81 D HN 0.258 nan 8.370 nan 0.000 0.464 82 G N -0.577 108.277 108.800 0.091 0.000 2.408 82 G HA2 0.191 4.152 3.960 0.002 0.000 0.682 82 G HA3 0.191 4.152 3.960 0.002 0.000 0.682 82 G C -1.475 173.524 174.900 0.164 0.000 1.303 82 G CA -0.456 44.659 45.100 0.025 0.000 0.966 82 G HN 0.257 nan 8.290 nan 0.000 0.560 83 Y N -2.901 117.386 120.300 -0.022 0.000 2.741 83 Y HA 0.864 5.415 4.550 0.002 0.000 0.339 83 Y C -0.712 175.171 175.900 -0.029 0.000 1.226 83 Y CA -1.219 56.865 58.100 -0.027 0.000 1.072 83 Y CB 1.058 39.503 38.460 -0.025 0.000 1.331 83 Y HN 0.851 nan 8.280 nan 0.000 0.453 84 R N 1.599 122.184 120.500 0.141 0.000 2.686 84 R HA 0.776 5.117 4.340 0.002 0.000 0.286 84 R C -2.031 174.342 176.300 0.121 0.000 0.969 84 R CA -0.841 55.291 56.100 0.054 0.000 0.898 84 R CB 1.585 31.883 30.300 -0.004 0.000 1.183 84 R HN 0.860 nan 8.270 nan 0.000 0.456 85 L N 5.873 127.153 121.223 0.094 0.000 2.296 85 L HA 0.561 4.902 4.340 0.002 0.000 0.286 85 L C -0.543 176.360 176.870 0.055 0.000 1.023 85 L CA -0.679 54.218 54.840 0.094 0.000 0.812 85 L CB 1.644 43.760 42.059 0.095 0.000 1.223 85 L HN 0.519 nan 8.230 nan 0.000 0.421 86 I N 3.732 124.350 120.570 0.081 0.000 2.533 86 I HA 0.462 4.633 4.170 0.002 0.000 0.290 86 I C -0.690 175.496 176.117 0.115 0.000 1.056 86 I CA -0.461 60.874 61.300 0.057 0.000 1.057 86 I CB 2.371 40.360 38.000 -0.019 0.000 1.240 86 I HN 0.546 nan 8.210 nan 0.000 0.423 87 M N 5.446 125.072 119.600 0.043 0.000 2.190 87 M HA 0.422 4.903 4.480 0.002 0.000 0.312 87 M C -1.138 175.148 176.300 -0.025 0.000 0.990 87 M CA -0.628 54.670 55.300 -0.003 0.000 0.927 87 M CB 1.902 34.481 32.600 -0.034 0.000 1.571 87 M HN 0.416 nan 8.290 nan 0.000 0.427 88 N N 1.947 120.617 118.700 -0.051 0.000 2.421 88 N HA 0.448 5.189 4.740 0.002 0.000 0.285 88 N C -0.766 174.698 175.510 -0.076 0.000 1.027 88 N CA -0.167 52.859 53.050 -0.040 0.000 0.918 88 N CB 2.078 40.561 38.487 -0.008 0.000 1.152 88 N HN 0.584 nan 8.380 nan 0.000 0.485 89 T N 1.558 116.093 114.554 -0.031 0.000 2.848 89 T HA 0.420 4.771 4.350 0.002 0.000 0.285 89 T C -0.050 174.669 174.700 0.031 0.000 0.995 89 T CA -0.352 61.733 62.100 -0.025 0.000 0.970 89 T CB 0.456 69.316 68.868 -0.014 0.000 0.976 89 T HN 0.551 nan 8.240 nan 0.000 0.441 90 N N 2.381 121.124 118.700 0.071 0.000 4.307 90 N HA -0.177 4.564 4.740 0.002 0.000 0.264 90 N C 1.227 176.818 175.510 0.135 0.000 0.892 90 N CA 0.510 53.658 53.050 0.164 0.000 0.997 90 N CB -0.361 38.191 38.487 0.109 0.000 0.808 90 N HN 0.741 nan 8.380 nan 0.000 0.600 91 R N 0.002 120.566 120.500 0.106 0.000 2.154 91 R HA -0.198 4.143 4.340 0.002 0.000 0.236 91 R C 1.638 178.057 176.300 0.199 0.000 1.121 91 R CA 2.218 58.389 56.100 0.119 0.000 0.915 91 R CB -0.849 29.468 30.300 0.028 0.000 0.856 91 R HN 0.562 nan 8.270 nan 0.000 0.431 92 H N -1.253 117.842 119.070 0.043 0.000 2.457 92 H HA -0.001 4.556 4.556 0.002 0.000 0.294 92 H C 1.912 177.254 175.328 0.022 0.000 1.064 92 H CA 1.274 57.339 56.048 0.029 0.000 1.330 92 H CB -0.506 29.270 29.762 0.024 0.000 1.395 92 H HN 0.443 nan 8.280 nan 0.000 0.541 93 G N -1.080 107.807 108.800 0.145 0.000 2.623 93 G HA2 0.154 4.115 3.960 0.002 0.000 0.214 93 G HA3 0.154 4.115 3.960 0.002 0.000 0.214 93 G C 1.225 176.157 174.900 0.053 0.000 1.138 93 G CA 0.524 45.666 45.100 0.071 0.000 0.794 93 G HN 0.648 nan 8.290 nan 0.000 0.535 94 G N -0.596 108.250 108.800 0.077 0.000 2.137 94 G HA2 -0.288 3.673 3.960 0.002 0.000 0.237 94 G HA3 -0.288 3.673 3.960 0.002 0.000 0.237 94 G C 0.220 175.156 174.900 0.060 0.000 1.002 94 G CA 0.394 45.537 45.100 0.071 0.000 0.702 94 G HN 0.784 nan 8.290 nan 0.000 0.515 95 Q N -0.060 119.754 119.800 0.023 0.000 2.263 95 Q HA 0.277 4.617 4.340 0.002 0.000 0.289 95 Q C 1.215 177.181 176.000 -0.058 0.000 1.061 95 Q CA 0.937 56.684 55.803 -0.093 0.000 0.927 95 Q CB 0.262 28.809 28.738 -0.319 0.000 1.154 95 Q HN 0.662 nan 8.270 nan 0.000 0.378 96 E N 2.243 122.431 120.200 -0.020 0.000 2.330 96 E HA 0.100 4.451 4.350 0.002 0.000 0.200 96 E C -0.523 176.081 176.600 0.007 0.000 0.922 96 E CA 0.143 56.577 56.400 0.056 0.000 0.935 96 E CB 1.012 30.763 29.700 0.085 0.000 0.917 96 E HN 0.350 nan 8.360 nan 0.000 0.491 97 V N 1.502 121.334 119.914 -0.137 0.000 2.448 97 V HA 0.174 4.295 4.120 0.002 0.000 0.295 97 V C -1.068 174.859 176.094 -0.277 0.000 1.025 97 V CA -0.593 61.555 62.300 -0.253 0.000 0.859 97 V CB 0.991 32.361 31.823 -0.755 0.000 0.988 97 V HN 0.177 nan 8.190 nan 0.000 0.431 98 Y N 4.131 124.402 120.300 -0.049 0.000 2.903 98 Y HA 0.373 4.924 4.550 0.001 0.000 0.387 98 Y C 0.476 176.419 175.900 0.071 0.000 1.189 98 Y CA 0.013 58.127 58.100 0.022 0.000 1.856 98 Y CB -0.201 38.260 38.460 0.001 0.000 1.917 98 Y HN 0.720 nan 8.280 nan 0.000 0.448 99 H N 0.653 119.734 119.070 0.018 0.000 3.096 99 H HA 0.379 4.936 4.556 0.002 0.000 0.335 99 H C -0.266 175.203 175.328 0.236 0.000 0.990 99 H CA -1.216 54.899 56.048 0.110 0.000 1.393 99 H CB 0.905 30.746 29.762 0.130 0.000 1.742 99 H HN 0.357 nan 8.280 nan 0.000 0.501 100 I N 3.244 124.005 120.570 0.319 0.000 2.872 100 I HA 0.212 4.383 4.170 0.002 0.000 0.291 100 I C -0.538 175.806 176.117 0.378 0.000 1.216 100 I CA 0.214 61.642 61.300 0.212 0.000 1.424 100 I CB 0.521 38.554 38.000 0.055 0.000 1.351 100 I HN 0.651 nan 8.210 nan 0.000 0.592 101 H N 3.855 122.995 119.070 0.118 0.000 3.068 101 H HA 0.462 5.019 4.556 0.002 0.000 0.342 101 H C -1.909 173.408 175.328 -0.019 0.000 1.284 101 H CA -1.301 54.776 56.048 0.048 0.000 1.181 101 H CB 0.984 30.786 29.762 0.066 0.000 1.898 101 H HN 0.650 nan 8.280 nan 0.000 0.540 102 M N 2.624 122.215 119.600 -0.015 0.000 2.268 102 M HA 0.271 4.752 4.480 0.002 0.000 0.344 102 M C -0.511 175.768 176.300 -0.035 0.000 1.106 102 M CA -0.576 54.714 55.300 -0.016 0.000 1.010 102 M CB 1.671 34.271 32.600 -0.000 0.000 1.649 102 M HN 0.475 nan 8.290 nan 0.000 0.443 103 H N 3.400 122.504 119.070 0.056 0.000 2.620 103 H HA 0.276 4.833 4.556 0.001 0.000 0.313 103 H C -0.948 174.393 175.328 0.021 0.000 1.075 103 H CA -0.511 55.586 56.048 0.082 0.000 1.397 103 H CB 1.544 31.362 29.762 0.093 0.000 1.446 103 H HN 0.402 nan 8.280 nan 0.000 0.493 104 L N 5.574 126.861 121.223 0.107 0.000 2.265 104 L HA 0.330 4.671 4.340 0.002 0.000 0.289 104 L C -1.310 175.579 176.870 0.032 0.000 1.033 104 L CA -0.246 54.620 54.840 0.043 0.000 0.814 104 L CB 0.351 42.377 42.059 -0.054 0.000 1.203 104 L HN 0.441 nan 8.230 nan 0.000 0.423 105 L N 5.721 126.957 121.223 0.022 0.000 2.362 105 L HA 0.982 5.323 4.340 0.002 0.000 0.275 105 L C 0.299 177.190 176.870 0.036 0.000 0.998 105 L CA -0.201 54.612 54.840 -0.045 0.000 0.820 105 L CB 1.859 43.838 42.059 -0.133 0.000 1.270 105 L HN 0.810 nan 8.230 nan 0.000 0.415 106 G N 0.039 108.853 108.800 0.022 0.000 2.489 106 G HA2 0.495 4.456 3.960 0.002 0.000 0.305 106 G HA3 0.495 4.456 3.960 0.002 0.000 0.305 106 G C 0.073 174.992 174.900 0.032 0.000 1.311 106 G CA 0.225 45.359 45.100 0.057 0.000 0.813 106 G HN 0.862 nan 8.290 nan 0.000 0.480 107 G N -1.114 107.709 108.800 0.039 0.000 2.179 107 G HA2 0.126 4.087 3.960 0.002 0.000 0.220 107 G HA3 0.126 4.087 3.960 0.002 0.000 0.220 107 G C 0.274 175.187 174.900 0.021 0.000 0.990 107 G CA 1.266 46.382 45.100 0.027 0.000 0.646 107 G HN 1.747 nan 8.290 nan 0.000 0.517 108 R N -1.184 119.328 120.500 0.019 0.000 2.690 108 R HA 0.593 4.934 4.340 0.002 0.000 0.269 108 R C -3.411 172.894 176.300 0.008 0.000 1.037 108 R CA -1.639 54.468 56.100 0.012 0.000 0.877 108 R CB 0.272 30.576 30.300 0.008 0.000 1.255 108 R HN 0.020 nan 8.270 nan 0.000 0.467 109 P HA 0.126 nan 4.420 nan 0.000 0.267 109 P C 0.041 177.337 177.300 -0.007 0.000 1.205 109 P CA -0.261 62.837 63.100 -0.003 0.000 0.765 109 P CB 0.565 32.263 31.700 -0.004 0.000 0.828 110 L N 1.777 122.993 121.223 -0.012 0.000 2.567 110 L HA 0.230 4.571 4.340 0.002 0.000 0.225 110 L C 1.351 178.210 176.870 -0.020 0.000 1.119 110 L CA 0.482 55.311 54.840 -0.019 0.000 0.871 110 L CB -0.764 41.281 42.059 -0.025 0.000 1.036 110 L HN 0.739 nan 8.230 nan 0.000 0.459 111 G N 0.903 109.694 108.800 -0.015 0.000 2.693 111 G HA2 -0.202 3.759 3.960 0.002 0.000 0.226 111 G HA3 -0.202 3.759 3.960 0.002 0.000 0.226 111 G C -2.401 172.494 174.900 -0.009 0.000 1.354 111 G CA -0.709 44.384 45.100 -0.011 0.000 0.873 111 G HN 0.112 nan 8.290 nan 0.000 0.562 112 P HA 0.211 nan 4.420 nan 0.000 0.269 112 P C 1.138 178.445 177.300 0.012 0.000 1.209 112 P CA 0.008 63.117 63.100 0.016 0.000 0.776 112 P CB 0.682 32.401 31.700 0.032 0.000 0.876 113 M N 1.992 121.599 119.600 0.013 0.000 2.108 113 M HA -0.073 4.408 4.480 0.002 0.000 0.261 113 M C 0.114 176.419 176.300 0.009 0.000 1.066 113 M CA 1.862 57.160 55.300 -0.003 0.000 1.107 113 M CB 0.003 32.593 32.600 -0.018 0.000 1.356 113 M HN 0.276 nan 8.290 nan 0.000 0.406 114 L N -1.548 119.707 121.223 0.053 0.000 2.333 114 L HA 0.453 4.794 4.340 0.002 0.000 0.263 114 L C 0.639 177.564 176.870 0.091 0.000 1.014 114 L CA -0.659 54.224 54.840 0.072 0.000 0.820 114 L CB 1.783 43.899 42.059 0.095 0.000 1.352 114 L HN -0.001 nan 8.230 nan 0.000 0.421 115 A N -0.087 122.760 122.820 0.045 0.000 2.235 115 A HA -0.007 4.314 4.320 0.002 0.000 0.208 115 A C 0.815 178.387 177.584 -0.020 0.000 1.172 115 A CA 0.212 52.250 52.037 0.002 0.000 0.786 115 A CB -1.292 17.701 19.000 -0.013 0.000 0.804 115 A HN 0.917 nan 8.150 nan 0.000 0.479 116 H N 0.000 119.055 119.070 -0.025 0.000 2.539 116 H HA 0.000 4.557 4.556 0.002 0.000 0.296 116 H CA 0.000 56.033 56.048 -0.024 0.000 1.023 116 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 116 H HN 0.000 nan 8.280 nan 0.000 0.496