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 2b4a_1_A DATA FIRST_RESID 2 DATA SEQUENCE QPFRVTLVED EPSHATLIQY HLNQLGAEVT VHPSGSAFFQ HRSQLSTCDL DATA SEQUENCE LIVSDQLVDL SIFSLLDIVK EQTKQPSVLI LTTGRXXLIE SSEHNLSYLQ DATA SEQUENCE KPFAISELRA AIDYHKPS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.031 176.000 0.051 0.000 1.003 2 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 2 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 3 P HA 0.764 nan 4.420 nan 0.000 0.276 3 P C -1.145 176.255 177.300 0.167 0.000 1.261 3 P CA -0.512 62.640 63.100 0.088 0.000 0.800 3 P CB 0.392 32.121 31.700 0.049 0.000 1.066 4 F N 1.543 121.489 119.950 -0.007 0.000 2.311 4 F HA 0.378 4.904 4.527 -0.000 0.000 0.371 4 F C 0.025 175.820 175.800 -0.009 0.000 1.083 4 F CA -1.346 56.652 58.000 -0.003 0.000 1.113 4 F CB 0.451 39.449 39.000 -0.004 0.000 1.349 4 F HN 0.160 nan 8.300 nan 0.000 0.470 5 R N 4.477 124.916 120.500 -0.101 0.000 2.234 5 R HA 0.596 4.936 4.340 -0.000 0.000 0.324 5 R C -1.133 174.959 176.300 -0.346 0.000 1.054 5 R CA -0.531 55.453 56.100 -0.193 0.000 0.912 5 R CB 1.449 31.704 30.300 -0.073 0.000 1.030 5 R HN 0.376 nan 8.270 nan 0.000 0.455 6 V N 2.623 122.295 119.914 -0.404 0.000 2.540 6 V HA 0.346 4.465 4.120 -0.000 0.000 0.302 6 V C -0.063 175.901 176.094 -0.217 0.000 1.035 6 V CA -0.717 61.352 62.300 -0.384 0.000 0.873 6 V CB 2.253 33.781 31.823 -0.493 0.000 0.992 6 V HN 0.728 nan 8.190 nan 0.000 0.428 7 T N 5.652 120.124 114.554 -0.137 0.000 2.779 7 T HA 0.597 4.946 4.350 -0.000 0.000 0.280 7 T C -0.806 173.860 174.700 -0.058 0.000 0.987 7 T CA -0.225 61.828 62.100 -0.078 0.000 0.966 7 T CB 1.218 70.114 68.868 0.045 0.000 0.933 7 T HN 0.442 nan 8.240 nan 0.000 0.442 8 L N 5.505 126.685 121.223 -0.073 0.000 2.298 8 L HA 0.667 5.007 4.340 -0.000 0.000 0.284 8 L C -1.078 175.796 176.870 0.007 0.000 1.013 8 L CA -0.478 54.337 54.840 -0.041 0.000 0.824 8 L CB 1.159 43.191 42.059 -0.044 0.000 1.221 8 L HN 0.410 nan 8.230 nan 0.000 0.418 9 V N 4.706 124.631 119.914 0.018 0.000 2.293 9 V HA 0.649 4.769 4.120 -0.000 0.000 0.275 9 V C -0.509 175.590 176.094 0.008 0.000 1.021 9 V CA -0.398 61.930 62.300 0.047 0.000 0.815 9 V CB 0.830 32.623 31.823 -0.050 0.000 1.025 9 V HN 0.811 nan 8.190 nan 0.000 0.448 10 E N 3.263 123.484 120.200 0.035 0.000 2.321 10 E HA 0.386 4.736 4.350 -0.000 0.000 0.281 10 E C -0.253 176.358 176.600 0.017 0.000 0.910 10 E CA -0.495 55.917 56.400 0.019 0.000 0.770 10 E CB 1.916 31.642 29.700 0.043 0.000 1.225 10 E HN 0.527 nan 8.360 nan 0.000 0.417 11 D N 2.631 123.024 120.400 -0.013 0.000 2.379 11 D HA 0.035 4.675 4.640 -0.000 0.000 0.208 11 D C -0.338 175.933 176.300 -0.048 0.000 1.065 11 D CA 0.003 53.994 54.000 -0.015 0.000 0.848 11 D CB 0.349 41.144 40.800 -0.009 0.000 0.949 11 D HN 0.256 nan 8.370 nan 0.000 0.509 12 E N 1.739 121.873 120.200 -0.110 0.000 2.129 12 E HA 0.144 4.494 4.350 -0.000 0.000 0.283 12 E C -1.674 174.910 176.600 -0.026 0.000 1.080 12 E CA -1.913 54.396 56.400 -0.151 0.000 0.867 12 E CB 1.761 31.159 29.700 -0.503 0.000 1.056 12 E HN 0.124 nan 8.360 nan 0.000 0.404 13 P HA -0.129 nan 4.420 nan 0.000 0.221 13 P C 1.367 178.714 177.300 0.078 0.000 1.150 13 P CA 0.926 64.052 63.100 0.043 0.000 0.800 13 P CB 0.315 32.034 31.700 0.031 0.000 0.787 14 S N -1.552 114.213 115.700 0.108 0.000 2.428 14 S HA -0.163 4.306 4.470 -0.000 0.000 0.230 14 S C 1.865 176.583 174.600 0.198 0.000 1.014 14 S CA 0.742 59.023 58.200 0.135 0.000 0.957 14 S CB -1.563 61.714 63.200 0.128 0.000 0.784 14 S HN 0.304 nan 8.310 nan 0.000 0.499 15 H N 0.929 120.018 119.070 0.032 0.000 2.403 15 H HA 0.231 4.787 4.556 -0.000 0.000 0.298 15 H C 2.655 178.034 175.328 0.085 0.000 1.059 15 H CA 0.709 56.791 56.048 0.056 0.000 1.363 15 H CB -0.140 29.654 29.762 0.053 0.000 1.410 15 H HN 0.599 nan 8.280 nan 0.000 0.528 16 A N 1.255 124.194 122.820 0.197 0.000 1.858 16 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 16 A C 2.642 180.295 177.584 0.114 0.000 1.190 16 A CA 2.256 54.368 52.037 0.125 0.000 0.617 16 A CB -1.059 17.987 19.000 0.078 0.000 0.827 16 A HN 0.544 nan 8.150 nan 0.000 0.443 17 T N -1.470 113.145 114.554 0.103 0.000 2.821 17 T HA -0.106 4.243 4.350 -0.000 0.000 0.267 17 T C 1.871 176.645 174.700 0.124 0.000 1.046 17 T CA 1.377 63.531 62.100 0.089 0.000 1.139 17 T CB -0.557 68.348 68.868 0.062 0.000 0.871 17 T HN 0.299 nan 8.240 nan 0.000 0.454 18 L N 0.345 121.652 121.223 0.140 0.000 2.017 18 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 18 L C 2.537 179.604 176.870 0.328 0.000 1.073 18 L CA 1.437 56.398 54.840 0.202 0.000 0.745 18 L CB -0.361 41.789 42.059 0.153 0.000 0.894 18 L HN 0.210 nan 8.230 nan 0.000 0.432 19 I N -0.361 120.368 120.570 0.265 0.000 2.226 19 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 19 I C 2.647 178.878 176.117 0.190 0.000 1.100 19 I CA 1.655 63.104 61.300 0.249 0.000 1.374 19 I CB -0.378 37.728 38.000 0.176 0.000 1.057 19 I HN 0.454 nan 8.210 nan 0.000 0.413 20 Q N 0.134 120.013 119.800 0.132 0.000 2.181 20 Q HA -0.290 4.050 4.340 -0.000 0.000 0.205 20 Q C 2.272 178.312 176.000 0.067 0.000 0.980 20 Q CA 1.860 57.706 55.803 0.071 0.000 0.862 20 Q CB -0.251 28.517 28.738 0.051 0.000 0.905 20 Q HN 0.613 nan 8.270 nan 0.000 0.429 21 Y N -0.091 120.195 120.300 -0.023 0.000 2.224 21 Y HA -0.259 4.291 4.550 -0.000 0.000 0.289 21 Y C 1.943 177.729 175.900 -0.191 0.000 1.146 21 Y CA 2.030 60.052 58.100 -0.130 0.000 1.182 21 Y CB -0.118 38.212 38.460 -0.217 0.000 0.983 21 Y HN 0.269 nan 8.280 nan 0.000 0.524 22 H N -0.338 118.744 119.070 0.019 0.000 2.403 22 H HA -0.051 4.505 4.556 -0.000 0.000 0.298 22 H C 2.400 177.673 175.328 -0.092 0.000 1.059 22 H CA 1.548 57.556 56.048 -0.066 0.000 1.363 22 H CB -0.326 29.486 29.762 0.083 0.000 1.410 22 H HN 0.376 nan 8.280 nan 0.000 0.528 23 L N 0.766 122.026 121.223 0.061 0.000 2.021 23 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 23 L C 1.960 178.801 176.870 -0.048 0.000 1.074 23 L CA 1.669 56.513 54.840 0.008 0.000 0.760 23 L CB -0.497 41.546 42.059 -0.027 0.000 0.889 23 L HN 0.298 nan 8.230 nan 0.000 0.433 24 N N -1.333 117.295 118.700 -0.120 0.000 2.309 24 N HA -0.161 4.579 4.740 -0.000 0.000 0.182 24 N C 1.726 177.129 175.510 -0.179 0.000 1.018 24 N CA 0.503 53.469 53.050 -0.141 0.000 0.876 24 N CB 0.081 38.479 38.487 -0.148 0.000 0.972 24 N HN 0.350 nan 8.380 nan 0.000 0.434 25 Q N 0.160 119.792 119.800 -0.281 0.000 2.389 25 Q HA 0.077 4.416 4.340 -0.000 0.000 0.204 25 Q C 1.294 177.236 176.000 -0.096 0.000 0.944 25 Q CA 0.579 56.240 55.803 -0.238 0.000 0.908 25 Q CB 0.346 28.871 28.738 -0.355 0.000 1.002 25 Q HN 0.493 nan 8.270 nan 0.000 0.493 26 L N -0.608 120.591 121.223 -0.041 0.000 2.628 26 L HA 0.206 4.546 4.340 -0.000 0.000 0.229 26 L C 0.778 177.679 176.870 0.053 0.000 1.137 26 L CA 0.268 55.116 54.840 0.013 0.000 0.909 26 L CB 0.140 42.229 42.059 0.049 0.000 1.137 26 L HN 0.246 nan 8.230 nan 0.000 0.470 27 G N 0.584 109.404 108.800 0.032 0.000 2.149 27 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.235 27 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.235 27 G C 0.230 175.207 174.900 0.129 0.000 1.018 27 G CA 0.028 45.161 45.100 0.055 0.000 0.728 27 G HN 0.458 nan 8.290 nan 0.000 0.508 28 A N -0.460 122.421 122.820 0.102 0.000 2.316 28 A HA 0.717 5.037 4.320 -0.000 0.000 0.284 28 A C 0.342 177.890 177.584 -0.061 0.000 1.115 28 A CA 0.561 52.600 52.037 0.005 0.000 0.812 28 A CB 0.907 19.793 19.000 -0.190 0.000 1.064 28 A HN 1.202 nan 8.150 nan 0.000 0.489 29 E N 1.633 121.778 120.200 -0.091 0.000 2.052 29 E HA 0.449 4.799 4.350 -0.000 0.000 0.283 29 E C -0.746 175.768 176.600 -0.144 0.000 1.071 29 E CA -0.320 56.025 56.400 -0.091 0.000 0.851 29 E CB 0.311 29.975 29.700 -0.061 0.000 1.066 29 E HN 0.545 nan 8.360 nan 0.000 0.396 30 V N 4.681 124.518 119.914 -0.129 0.000 2.427 30 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 30 V C 0.411 176.417 176.094 -0.147 0.000 1.034 30 V CA -0.675 61.537 62.300 -0.147 0.000 0.893 30 V CB 2.070 33.822 31.823 -0.118 0.000 0.982 30 V HN 0.789 nan 8.190 nan 0.000 0.452 31 T N 4.131 118.575 114.554 -0.183 0.000 2.779 31 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 31 T C -0.378 174.123 174.700 -0.331 0.000 0.987 31 T CA -0.379 61.566 62.100 -0.260 0.000 0.966 31 T CB 1.522 70.215 68.868 -0.292 0.000 0.933 31 T HN 0.368 nan 8.240 nan 0.000 0.442 32 V N 4.973 124.697 119.914 -0.317 0.000 2.384 32 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 32 V C -0.438 175.489 176.094 -0.277 0.000 1.020 32 V CA -0.891 61.275 62.300 -0.224 0.000 0.850 32 V CB 0.982 32.749 31.823 -0.093 0.000 0.987 32 V HN 0.825 nan 8.190 nan 0.000 0.436 33 H N 7.149 126.251 119.070 0.052 0.000 2.541 33 H HA 0.324 4.880 4.556 -0.000 0.000 0.316 33 H C -1.832 173.543 175.328 0.078 0.000 1.043 33 H CA -2.203 53.903 56.048 0.096 0.000 1.232 33 H CB 2.092 31.968 29.762 0.191 0.000 1.406 33 H HN 0.408 nan 8.280 nan 0.000 0.469 34 P HA -0.035 nan 4.420 nan 0.000 0.245 34 P C -0.136 177.228 177.300 0.106 0.000 1.212 34 P CA 0.355 63.522 63.100 0.111 0.000 0.774 34 P CB 0.797 32.550 31.700 0.088 0.000 0.999 35 S N -3.158 112.629 115.700 0.146 0.000 2.615 35 S HA 0.554 5.024 4.470 -0.000 0.000 0.269 35 S C 1.232 175.919 174.600 0.146 0.000 1.161 35 S CA -0.199 58.067 58.200 0.110 0.000 0.817 35 S CB 0.783 64.035 63.200 0.087 0.000 1.131 35 S HN -0.048 nan 8.310 nan 0.000 0.467 36 G N 0.984 109.848 108.800 0.108 0.000 2.432 36 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.219 36 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.219 36 G C 1.166 176.199 174.900 0.221 0.000 1.135 36 G CA 1.078 46.269 45.100 0.151 0.000 0.767 36 G HN 0.791 nan 8.290 nan 0.000 0.550 37 S N 1.310 117.089 115.700 0.132 0.000 2.387 37 S HA 0.097 4.567 4.470 -0.000 0.000 0.226 37 S C 2.758 177.433 174.600 0.125 0.000 1.026 37 S CA 0.959 59.225 58.200 0.110 0.000 0.972 37 S CB -0.340 62.888 63.200 0.045 0.000 0.814 37 S HN 0.556 nan 8.310 nan 0.000 0.477 38 A N 1.735 124.633 122.820 0.130 0.000 1.883 38 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 38 A C 1.913 179.482 177.584 -0.024 0.000 1.186 38 A CA 1.675 53.793 52.037 0.135 0.000 0.624 38 A CB -0.999 18.146 19.000 0.242 0.000 0.822 38 A HN 0.501 nan 8.150 nan 0.000 0.444 39 F N -0.504 119.332 119.950 -0.189 0.000 2.095 39 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 39 F C 1.928 177.631 175.800 -0.162 0.000 1.104 39 F CA 2.001 59.787 58.000 -0.357 0.000 1.232 39 F CB -0.550 38.401 39.000 -0.082 0.000 0.987 39 F HN 0.270 nan 8.300 nan 0.000 0.475 40 F N 2.023 121.845 119.950 -0.214 0.000 2.069 40 F HA -0.278 4.248 4.527 -0.000 0.000 0.298 40 F C 2.790 178.366 175.800 -0.373 0.000 1.113 40 F CA 2.346 60.167 58.000 -0.300 0.000 1.214 40 F CB -0.952 38.005 39.000 -0.071 0.000 0.978 40 F HN 0.298 nan 8.300 nan 0.000 0.474 41 Q N -1.094 118.589 119.800 -0.194 0.000 2.439 41 Q HA -0.209 4.131 4.340 -0.000 0.000 0.211 41 Q C 0.496 176.070 176.000 -0.709 0.000 0.978 41 Q CA 1.967 57.522 55.803 -0.413 0.000 0.897 41 Q CB -0.870 27.677 28.738 -0.318 0.000 0.956 41 Q HN 0.621 nan 8.270 nan 0.000 0.483 42 H N -0.405 118.440 119.070 -0.374 0.000 2.528 42 H HA 0.313 4.868 4.556 -0.000 0.000 0.282 42 H C 0.937 175.995 175.328 -0.450 0.000 1.097 42 H CA -0.595 55.252 56.048 -0.334 0.000 1.121 42 H CB 0.477 30.113 29.762 -0.209 0.000 1.590 42 H HN 0.187 nan 8.280 nan 0.000 0.553 43 R N 0.477 120.613 120.500 -0.607 0.000 2.227 43 R HA -0.251 4.089 4.340 -0.000 0.000 0.259 43 R C 1.799 177.906 176.300 -0.322 0.000 1.139 43 R CA 2.142 57.872 56.100 -0.616 0.000 0.969 43 R CB -0.700 29.232 30.300 -0.614 0.000 0.903 43 R HN 0.374 nan 8.270 nan 0.000 0.452 44 S N 1.019 116.575 115.700 -0.241 0.000 2.419 44 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 44 S C 1.575 176.126 174.600 -0.081 0.000 1.016 44 S CA 1.006 59.120 58.200 -0.144 0.000 0.974 44 S CB -0.132 62.996 63.200 -0.121 0.000 0.786 44 S HN 0.438 nan 8.310 nan 0.000 0.492 45 Q N 0.197 119.963 119.800 -0.057 0.000 2.415 45 Q HA 0.264 4.604 4.340 -0.000 0.000 0.206 45 Q C 0.686 176.685 176.000 -0.001 0.000 0.946 45 Q CA -0.066 55.730 55.803 -0.013 0.000 0.951 45 Q CB -0.196 28.554 28.738 0.020 0.000 1.026 45 Q HN 0.316 nan 8.270 nan 0.000 0.510 46 L N -0.551 120.663 121.223 -0.015 0.000 2.478 46 L HA -0.002 4.338 4.340 -0.000 0.000 0.223 46 L C 1.731 178.610 176.870 0.015 0.000 1.140 46 L CA 1.228 56.080 54.840 0.020 0.000 0.842 46 L CB -0.235 41.842 42.059 0.030 0.000 0.953 46 L HN 0.062 nan 8.230 nan 0.000 0.452 47 S N -1.161 114.538 115.700 -0.001 0.000 2.515 47 S HA -0.072 4.397 4.470 -0.000 0.000 0.231 47 S C 1.715 176.321 174.600 0.009 0.000 0.987 47 S CA 1.222 59.424 58.200 0.003 0.000 0.936 47 S CB -0.185 63.011 63.200 -0.007 0.000 0.766 47 S HN 0.659 nan 8.310 nan 0.000 0.528 48 T N -2.576 111.982 114.554 0.008 0.000 3.044 48 T HA 0.223 4.573 4.350 -0.000 0.000 0.260 48 T C 0.538 175.243 174.700 0.009 0.000 1.019 48 T CA -0.382 61.723 62.100 0.008 0.000 0.921 48 T CB -0.570 68.298 68.868 0.001 0.000 1.053 48 T HN 0.304 nan 8.240 nan 0.000 0.533 49 C N 2.267 121.574 119.300 0.011 0.000 2.527 49 C HA 0.388 4.848 4.460 -0.000 0.000 0.396 49 C C 1.322 176.323 174.990 0.019 0.000 1.289 49 C CA -0.336 58.683 59.018 0.001 0.000 2.047 49 C CB -0.081 27.669 27.740 0.017 0.000 2.568 49 C HN 0.475 nan 8.230 nan 0.000 0.573 50 D N 2.010 122.419 120.400 0.014 0.000 2.216 50 D HA 0.089 4.728 4.640 -0.000 0.000 0.208 50 D C -0.079 176.273 176.300 0.087 0.000 0.960 50 D CA 0.969 55.025 54.000 0.093 0.000 0.861 50 D CB 0.276 41.212 40.800 0.225 0.000 0.985 50 D HN 0.485 nan 8.370 nan 0.000 0.493 51 L N 0.875 122.087 121.223 -0.018 0.000 2.470 51 L HA 0.407 4.747 4.340 -0.000 0.000 0.268 51 L C -1.904 174.900 176.870 -0.110 0.000 0.964 51 L CA -0.898 53.904 54.840 -0.063 0.000 0.839 51 L CB 2.229 44.258 42.059 -0.050 0.000 1.276 51 L HN -0.247 nan 8.230 nan 0.000 0.403 52 L N 6.227 127.393 121.223 -0.096 0.000 2.280 52 L HA 0.643 4.983 4.340 -0.000 0.000 0.287 52 L C -1.079 175.716 176.870 -0.125 0.000 1.023 52 L CA -0.053 54.743 54.840 -0.074 0.000 0.819 52 L CB 1.063 43.112 42.059 -0.017 0.000 1.212 52 L HN 0.581 nan 8.230 nan 0.000 0.420 53 I N 6.497 126.999 120.570 -0.114 0.000 2.339 53 I HA 0.502 4.672 4.170 -0.000 0.000 0.290 53 I C -0.516 175.545 176.117 -0.094 0.000 0.994 53 I CA -0.852 60.379 61.300 -0.115 0.000 1.191 53 I CB 1.509 39.453 38.000 -0.094 0.000 1.343 53 I HN 0.458 nan 8.210 nan 0.000 0.458 54 V N 1.973 121.821 119.914 -0.110 0.000 2.789 54 V HA 0.558 4.678 4.120 -0.000 0.000 0.311 54 V C -0.144 175.901 176.094 -0.081 0.000 1.073 54 V CA -0.669 61.556 62.300 -0.125 0.000 0.921 54 V CB 1.663 33.360 31.823 -0.211 0.000 1.009 54 V HN 0.696 nan 8.190 nan 0.000 0.426 55 S N 1.170 116.833 115.700 -0.061 0.000 2.565 55 S HA 0.225 4.694 4.470 -0.000 0.000 0.274 55 S C 0.756 175.321 174.600 -0.059 0.000 1.309 55 S CA 0.012 58.194 58.200 -0.030 0.000 1.043 55 S CB 1.020 64.209 63.200 -0.018 0.000 0.939 55 S HN 0.992 nan 8.310 nan 0.000 0.504 56 D N 1.901 122.280 120.400 -0.035 0.000 2.350 56 D HA -0.053 4.586 4.640 -0.000 0.000 0.216 56 D C 0.872 177.139 176.300 -0.055 0.000 0.968 56 D CA 1.020 54.987 54.000 -0.055 0.000 0.894 56 D CB 0.163 40.959 40.800 -0.006 0.000 0.909 56 D HN 0.771 nan 8.370 nan 0.000 0.520 57 Q N -0.206 119.571 119.800 -0.037 0.000 2.409 57 Q HA 0.199 4.539 4.340 -0.000 0.000 0.345 57 Q C -0.558 175.425 176.000 -0.028 0.000 0.847 57 Q CA -0.327 55.460 55.803 -0.026 0.000 1.092 57 Q CB -0.257 28.475 28.738 -0.011 0.000 1.377 57 Q HN 0.084 nan 8.270 nan 0.000 0.399 58 L N 1.187 122.389 121.223 -0.035 0.000 2.490 58 L HA 0.019 4.358 4.340 -0.000 0.000 0.274 58 L C 1.807 178.669 176.870 -0.013 0.000 1.201 58 L CA -0.294 54.530 54.840 -0.027 0.000 0.869 58 L CB 0.797 42.838 42.059 -0.030 0.000 1.123 58 L HN 0.329 nan 8.230 nan 0.000 0.484 59 V N -1.258 118.650 119.914 -0.010 0.000 2.759 59 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 59 V C 1.181 177.275 176.094 0.001 0.000 1.080 59 V CA 1.617 63.915 62.300 -0.004 0.000 1.101 59 V CB -0.606 31.213 31.823 -0.006 0.000 0.698 59 V HN 1.037 nan 8.190 nan 0.000 0.477 60 D N -1.157 119.245 120.400 0.003 0.000 2.500 60 D HA 0.278 4.917 4.640 -0.000 0.000 0.217 60 D C -0.039 176.264 176.300 0.005 0.000 1.159 60 D CA -0.159 53.843 54.000 0.003 0.000 0.828 60 D CB 0.982 41.785 40.800 0.006 0.000 1.039 60 D HN 0.478 nan 8.370 nan 0.000 0.512 61 L N 1.475 122.704 121.223 0.009 0.000 2.526 61 L HA 0.343 4.683 4.340 -0.000 0.000 0.263 61 L C -0.706 176.172 176.870 0.013 0.000 0.943 61 L CA -0.475 54.376 54.840 0.018 0.000 0.859 61 L CB 2.033 44.114 42.059 0.036 0.000 1.313 61 L HN 0.062 nan 8.230 nan 0.000 0.406 62 S N 3.134 118.862 115.700 0.045 0.000 2.592 62 S HA 0.239 4.709 4.470 -0.000 0.000 0.271 62 S C 1.226 175.814 174.600 -0.019 0.000 1.326 62 S CA -0.384 57.851 58.200 0.059 0.000 1.024 62 S CB 0.845 64.167 63.200 0.204 0.000 0.921 62 S HN 0.662 nan 8.310 nan 0.000 0.527 63 I N 1.419 121.888 120.570 -0.169 0.000 2.335 63 I HA -0.061 4.109 4.170 -0.000 0.000 0.251 63 I C 1.422 177.366 176.117 -0.288 0.000 1.129 63 I CA 1.057 62.180 61.300 -0.294 0.000 1.402 63 I CB -0.808 36.939 38.000 -0.422 0.000 1.069 63 I HN 0.760 nan 8.210 nan 0.000 0.424 64 F N -0.003 119.958 119.950 0.018 0.000 2.113 64 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 64 F C 2.721 178.542 175.800 0.034 0.000 1.103 64 F CA 1.570 59.586 58.000 0.026 0.000 1.248 64 F CB -1.398 37.617 39.000 0.024 0.000 0.999 64 F HN -0.064 nan 8.300 nan 0.000 0.475 65 S N 0.600 116.438 115.700 0.229 0.000 2.356 65 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 65 S C 2.147 176.838 174.600 0.152 0.000 1.032 65 S CA 1.140 59.438 58.200 0.162 0.000 1.005 65 S CB -0.722 62.555 63.200 0.129 0.000 0.867 65 S HN 0.336 nan 8.310 nan 0.000 0.449 66 L N 1.425 122.705 121.223 0.094 0.000 1.989 66 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 66 L C 2.060 178.975 176.870 0.076 0.000 1.071 66 L CA 1.464 56.339 54.840 0.058 0.000 0.749 66 L CB -0.282 41.687 42.059 -0.149 0.000 0.890 66 L HN 0.304 nan 8.230 nan 0.000 0.431 67 L N -0.755 120.484 121.223 0.027 0.000 2.201 67 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 67 L C 2.003 178.925 176.870 0.087 0.000 1.105 67 L CA 0.994 55.856 54.840 0.037 0.000 0.775 67 L CB -0.660 41.404 42.059 0.009 0.000 0.913 67 L HN 0.382 nan 8.230 nan 0.000 0.440 68 D N 0.048 120.518 120.400 0.117 0.000 2.234 68 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 68 D C 2.265 178.637 176.300 0.120 0.000 0.962 68 D CA 0.879 54.946 54.000 0.112 0.000 0.855 68 D CB 0.360 41.230 40.800 0.117 0.000 0.951 68 D HN 0.350 nan 8.370 nan 0.000 0.500 69 I N 0.459 121.130 120.570 0.168 0.000 2.353 69 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 69 I C 2.406 178.608 176.117 0.143 0.000 1.119 69 I CA 0.433 61.841 61.300 0.179 0.000 1.417 69 I CB 0.024 38.209 38.000 0.308 0.000 1.078 69 I HN -0.152 nan 8.210 nan 0.000 0.421 70 V N 0.843 120.868 119.914 0.184 0.000 2.407 70 V HA -0.276 3.843 4.120 -0.000 0.000 0.248 70 V C 2.388 178.527 176.094 0.075 0.000 1.055 70 V CA 1.691 64.078 62.300 0.144 0.000 1.049 70 V CB -0.651 31.255 31.823 0.139 0.000 0.662 70 V HN 0.364 nan 8.190 nan 0.000 0.455 71 K N -0.280 120.159 120.400 0.066 0.000 2.362 71 K HA -0.163 4.157 4.320 -0.000 0.000 0.200 71 K C 1.984 178.604 176.600 0.033 0.000 1.046 71 K CA 1.096 57.409 56.287 0.043 0.000 0.952 71 K CB -0.064 32.462 32.500 0.043 0.000 0.753 71 K HN 0.598 nan 8.250 nan 0.000 0.466 72 E N 0.256 120.476 120.200 0.034 0.000 2.285 72 E HA -0.077 4.272 4.350 -0.000 0.000 0.194 72 E C 0.214 176.814 176.600 -0.000 0.000 0.997 72 E CA 0.378 56.787 56.400 0.016 0.000 0.845 72 E CB 0.278 29.983 29.700 0.009 0.000 0.782 72 E HN 0.181 nan 8.360 nan 0.000 0.491 73 Q N 0.143 119.944 119.800 0.001 0.000 2.394 73 Q HA 0.017 4.356 4.340 -0.000 0.000 0.248 73 Q C 1.251 177.252 176.000 0.001 0.000 0.992 73 Q CA 0.444 56.242 55.803 -0.010 0.000 0.888 73 Q CB 0.934 29.666 28.738 -0.010 0.000 1.257 73 Q HN 0.189 nan 8.270 nan 0.000 0.462 74 T N -1.942 112.609 114.554 -0.004 0.000 3.014 74 T HA 0.048 4.398 4.350 -0.000 0.000 0.263 74 T C 0.544 175.250 174.700 0.009 0.000 1.078 74 T CA 0.494 62.596 62.100 0.003 0.000 1.135 74 T CB 0.333 69.201 68.868 -0.001 0.000 0.895 74 T HN 0.342 nan 8.240 nan 0.000 0.480 75 K N 1.503 121.909 120.400 0.010 0.000 2.358 75 K HA 0.356 4.676 4.320 -0.000 0.000 0.260 75 K C -1.023 175.592 176.600 0.024 0.000 0.956 75 K CA -0.548 55.750 56.287 0.019 0.000 0.834 75 K CB 1.227 33.738 32.500 0.019 0.000 1.102 75 K HN 0.236 nan 8.250 nan 0.000 0.431 76 Q N 4.546 124.365 119.800 0.031 0.000 2.256 76 Q HA 0.382 4.722 4.340 -0.000 0.000 0.257 76 Q C -2.120 173.906 176.000 0.043 0.000 0.936 76 Q CA -2.165 53.660 55.803 0.037 0.000 0.903 76 Q CB 1.519 30.278 28.738 0.035 0.000 1.263 76 Q HN 0.521 nan 8.270 nan 0.000 0.440 77 P HA 0.084 nan 4.420 nan 0.000 0.274 77 P C -0.587 176.739 177.300 0.043 0.000 1.256 77 P CA -0.422 62.705 63.100 0.046 0.000 0.795 77 P CB 0.725 32.446 31.700 0.034 0.000 1.038 78 S N -0.530 115.207 115.700 0.062 0.000 2.560 78 S HA 0.206 4.676 4.470 -0.000 0.000 0.284 78 S C 0.171 174.738 174.600 -0.054 0.000 1.327 78 S CA -0.340 57.893 58.200 0.054 0.000 1.055 78 S CB -0.003 63.308 63.200 0.185 0.000 0.868 78 S HN 0.225 nan 8.310 nan 0.000 0.506 79 V N 3.967 123.827 119.914 -0.091 0.000 2.604 79 V HA 0.530 4.649 4.120 -0.000 0.000 0.305 79 V C -0.665 175.290 176.094 -0.231 0.000 1.043 79 V CA -0.783 61.424 62.300 -0.154 0.000 0.888 79 V CB 1.627 33.369 31.823 -0.134 0.000 0.995 79 V HN 0.657 nan 8.190 nan 0.000 0.429 80 L N 6.221 127.292 121.223 -0.254 0.000 2.349 80 L HA 0.669 5.009 4.340 -0.000 0.000 0.278 80 L C -0.783 175.968 176.870 -0.198 0.000 0.996 80 L CA 0.079 54.773 54.840 -0.245 0.000 0.825 80 L CB 1.281 43.186 42.059 -0.257 0.000 1.243 80 L HN 0.559 nan 8.230 nan 0.000 0.412 81 I N 6.069 126.512 120.570 -0.212 0.000 2.354 81 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 81 I C -0.631 175.491 176.117 0.009 0.000 0.989 81 I CA -0.631 60.598 61.300 -0.118 0.000 1.188 81 I CB 1.471 39.391 38.000 -0.133 0.000 1.342 81 I HN 0.460 nan 8.210 nan 0.000 0.457 82 L N 6.090 127.328 121.223 0.026 0.000 2.260 82 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 82 L C 0.277 177.217 176.870 0.117 0.000 1.057 82 L CA 0.048 54.946 54.840 0.096 0.000 0.811 82 L CB 1.007 43.147 42.059 0.134 0.000 1.184 82 L HN 0.571 nan 8.230 nan 0.000 0.429 83 T N 0.691 115.333 114.554 0.146 0.000 2.930 83 T HA 0.470 4.820 4.350 -0.000 0.000 0.290 83 T C 0.585 175.347 174.700 0.103 0.000 1.052 83 T CA -0.239 61.929 62.100 0.113 0.000 1.017 83 T CB 1.899 70.837 68.868 0.117 0.000 1.137 83 T HN 0.647 nan 8.240 nan 0.000 0.511 84 T N 1.470 116.065 114.554 0.068 0.000 3.151 84 T HA 0.258 4.607 4.350 -0.000 0.000 0.239 84 T C 1.892 176.613 174.700 0.035 0.000 0.979 84 T CA 0.668 62.801 62.100 0.056 0.000 1.194 84 T CB -0.854 68.042 68.868 0.045 0.000 0.982 84 T HN 0.678 nan 8.240 nan 0.000 0.428 85 G N 1.779 110.593 108.800 0.023 0.000 2.666 85 G HA2 0.270 4.230 3.960 -0.000 0.000 0.215 85 G HA3 0.270 4.230 3.960 -0.000 0.000 0.215 85 G C 0.680 175.577 174.900 -0.004 0.000 1.294 85 G CA 2.121 47.227 45.100 0.011 0.000 0.811 85 G HN 0.947 nan 8.290 nan 0.000 0.594 90 I N 2.392 123.028 120.570 0.110 0.000 2.752 90 I HA 0.397 4.566 4.170 -0.000 0.000 0.286 90 I C 1.389 177.620 176.117 0.191 0.000 1.180 90 I CA 1.596 63.018 61.300 0.203 0.000 1.404 90 I CB 0.907 39.023 38.000 0.193 0.000 1.389 90 I HN 0.972 nan 8.210 nan 0.000 0.549 91 E N 5.660 125.950 120.200 0.150 0.000 2.081 91 E HA 0.382 4.732 4.350 -0.000 0.000 0.270 91 E C 0.037 176.697 176.600 0.100 0.000 1.180 91 E CA -0.154 56.313 56.400 0.111 0.000 0.926 91 E CB 0.699 30.448 29.700 0.082 0.000 1.035 91 E HN 0.563 nan 8.360 nan 0.000 0.418 92 S N 0.796 116.545 115.700 0.083 0.000 2.568 92 S HA 0.555 5.025 4.470 -0.000 0.000 0.302 92 S C 0.903 175.493 174.600 -0.015 0.000 1.082 92 S CA 0.094 58.315 58.200 0.035 0.000 1.009 92 S CB 1.589 64.803 63.200 0.023 0.000 1.069 92 S HN 0.861 nan 8.310 nan 0.000 0.500 93 S N 1.569 117.225 115.700 -0.074 0.000 2.559 93 S HA 0.291 4.761 4.470 -0.000 0.000 0.226 93 S C -0.052 174.303 174.600 -0.408 0.000 1.000 93 S CA -0.499 57.600 58.200 -0.168 0.000 0.948 93 S CB -0.093 63.064 63.200 -0.071 0.000 0.870 93 S HN 0.700 nan 8.310 nan 0.000 0.497 94 E N 1.898 121.922 120.200 -0.294 0.000 2.366 94 E HA 0.167 4.517 4.350 -0.000 0.000 0.266 94 E C -0.722 175.661 176.600 -0.361 0.000 1.051 94 E CA 0.003 56.189 56.400 -0.356 0.000 0.884 94 E CB 0.285 29.912 29.700 -0.122 0.000 1.006 94 E HN 0.573 nan 8.360 nan 0.000 0.417 95 H N 0.939 120.028 119.070 0.031 0.000 2.507 95 H HA 0.124 4.680 4.556 -0.000 0.000 0.281 95 H C 0.359 175.705 175.328 0.030 0.000 1.160 95 H CA -0.305 55.763 56.048 0.032 0.000 0.981 95 H CB -0.158 29.621 29.762 0.029 0.000 1.665 95 H HN 0.353 nan 8.280 nan 0.000 0.554 96 N N 0.640 119.390 118.700 0.083 0.000 2.194 96 N HA 0.034 4.774 4.740 -0.000 0.000 0.231 96 N C -0.669 174.845 175.510 0.006 0.000 1.247 96 N CA -0.129 52.961 53.050 0.066 0.000 0.884 96 N CB 0.519 39.039 38.487 0.055 0.000 1.146 96 N HN 0.232 nan 8.380 nan 0.000 0.516 97 L N 1.149 122.351 121.223 -0.035 0.000 2.276 97 L HA 0.464 4.804 4.340 -0.000 0.000 0.286 97 L C -0.132 176.605 176.870 -0.222 0.000 1.061 97 L CA -0.305 54.419 54.840 -0.194 0.000 0.807 97 L CB 1.333 43.254 42.059 -0.231 0.000 1.177 97 L HN -0.028 nan 8.230 nan 0.000 0.429 98 S N 1.555 117.072 115.700 -0.304 0.000 2.600 98 S HA 0.755 5.224 4.470 -0.000 0.000 0.300 98 S C -1.225 173.117 174.600 -0.431 0.000 1.087 98 S CA -0.596 57.504 58.200 -0.167 0.000 0.965 98 S CB 1.759 65.022 63.200 0.104 0.000 1.089 98 S HN 0.291 nan 8.310 nan 0.000 0.496 99 Y N 0.565 120.887 120.300 0.037 0.000 2.512 99 Y HA 0.734 5.284 4.550 -0.000 0.000 0.348 99 Y C -0.750 175.153 175.900 0.005 0.000 0.990 99 Y CA -1.075 57.032 58.100 0.012 0.000 1.033 99 Y CB 1.459 39.927 38.460 0.014 0.000 1.259 99 Y HN 0.449 nan 8.280 nan 0.000 0.461 100 L N 2.676 123.985 121.223 0.143 0.000 2.441 100 L HA 0.470 4.810 4.340 -0.000 0.000 0.270 100 L C -0.975 175.971 176.870 0.127 0.000 0.973 100 L CA -0.669 54.202 54.840 0.052 0.000 0.842 100 L CB 1.900 43.873 42.059 -0.143 0.000 1.239 100 L HN 0.727 nan 8.230 nan 0.000 0.406 101 Q N 3.748 123.642 119.800 0.157 0.000 2.307 101 Q HA 0.319 4.658 4.340 -0.000 0.000 0.259 101 Q C -0.739 175.433 176.000 0.287 0.000 0.998 101 Q CA -0.055 55.856 55.803 0.180 0.000 0.923 101 Q CB 0.650 29.456 28.738 0.113 0.000 1.196 101 Q HN 0.571 nan 8.270 nan 0.000 0.416 102 K N 3.926 124.495 120.400 0.282 0.000 2.237 102 K HA 0.389 4.708 4.320 -0.000 0.000 0.270 102 K C -2.020 174.615 176.600 0.059 0.000 1.015 102 K CA -0.755 55.635 56.287 0.172 0.000 0.949 102 K CB 0.461 33.040 32.500 0.131 0.000 0.976 102 K HN 0.518 nan 8.250 nan 0.000 0.472 103 P HA 0.050 nan 4.420 nan 0.000 0.264 103 P C -1.246 176.022 177.300 -0.053 0.000 1.193 103 P CA 0.248 63.263 63.100 -0.142 0.000 0.763 103 P CB -0.224 31.415 31.700 -0.103 0.000 0.810 104 F N 1.104 121.043 119.950 -0.018 0.000 2.579 104 F HA 0.809 5.336 4.527 -0.000 0.000 0.324 104 F C 0.229 176.010 175.800 -0.031 0.000 1.058 104 F CA -2.371 55.620 58.000 -0.015 0.000 0.944 104 F CB 0.840 39.836 39.000 -0.007 0.000 1.245 104 F HN 0.524 nan 8.300 nan 0.000 0.477 105 A N 2.580 125.558 122.820 0.264 0.000 2.371 105 A HA 0.419 4.738 4.320 -0.000 0.000 0.257 105 A C 1.169 178.890 177.584 0.228 0.000 1.089 105 A CA -0.612 51.519 52.037 0.155 0.000 0.794 105 A CB 0.042 19.097 19.000 0.093 0.000 1.029 105 A HN 0.881 nan 8.150 nan 0.000 0.488 106 I N 2.051 122.689 120.570 0.112 0.000 2.361 106 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 106 I C 2.712 178.808 176.117 -0.035 0.000 1.133 106 I CA 2.242 63.551 61.300 0.015 0.000 1.413 106 I CB -1.257 36.691 38.000 -0.087 0.000 1.073 106 I HN 0.874 nan 8.210 nan 0.000 0.424 107 S N 0.680 116.381 115.700 0.002 0.000 2.383 107 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 107 S C 1.751 176.336 174.600 -0.024 0.000 1.030 107 S CA 1.252 59.446 58.200 -0.010 0.000 1.002 107 S CB -0.519 62.689 63.200 0.013 0.000 0.829 107 S HN 0.523 nan 8.310 nan 0.000 0.467 108 E N 0.911 121.110 120.200 -0.002 0.000 2.072 108 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 108 E C 2.061 178.589 176.600 -0.119 0.000 0.985 108 E CA 1.085 57.470 56.400 -0.024 0.000 0.801 108 E CB -0.341 29.366 29.700 0.011 0.000 0.750 108 E HN 0.476 nan 8.360 nan 0.000 0.452 109 L N 1.370 122.468 121.223 -0.209 0.000 2.012 109 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 109 L C 2.009 178.774 176.870 -0.175 0.000 1.073 109 L CA 1.828 56.469 54.840 -0.331 0.000 0.748 109 L CB -0.116 41.714 42.059 -0.382 0.000 0.891 109 L HN -0.098 nan 8.230 nan 0.000 0.431 110 R N -0.647 119.770 120.500 -0.138 0.000 2.153 110 R HA 0.077 4.417 4.340 -0.000 0.000 0.218 110 R C 2.262 178.458 176.300 -0.174 0.000 1.072 110 R CA 0.883 56.918 56.100 -0.109 0.000 0.990 110 R CB -0.505 29.752 30.300 -0.073 0.000 0.889 110 R HN 0.526 nan 8.270 nan 0.000 0.452 111 A N 1.605 124.307 122.820 -0.197 0.000 1.877 111 A HA -0.105 4.214 4.320 -0.000 0.000 0.216 111 A C 2.397 179.759 177.584 -0.369 0.000 1.186 111 A CA 1.611 53.408 52.037 -0.399 0.000 0.620 111 A CB -0.730 18.190 19.000 -0.134 0.000 0.822 111 A HN 0.355 nan 8.150 nan 0.000 0.443 112 A N 0.177 122.958 122.820 -0.066 0.000 1.859 112 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 112 A C 2.148 179.838 177.584 0.176 0.000 1.198 112 A CA 1.861 53.959 52.037 0.101 0.000 0.629 112 A CB -0.800 18.222 19.000 0.038 0.000 0.830 112 A HN 0.514 nan 8.150 nan 0.000 0.446 113 I N -0.475 120.135 120.570 0.067 0.000 2.179 113 I HA -0.265 3.904 4.170 -0.000 0.000 0.242 113 I C 2.388 178.571 176.117 0.110 0.000 1.088 113 I CA 1.852 63.244 61.300 0.153 0.000 1.357 113 I CB -0.756 37.310 38.000 0.111 0.000 1.051 113 I HN 0.305 nan 8.210 nan 0.000 0.409 114 D N -0.487 119.849 120.400 -0.107 0.000 2.144 114 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 114 D C 1.844 178.027 176.300 -0.196 0.000 0.984 114 D CA 1.106 54.964 54.000 -0.237 0.000 0.834 114 D CB -0.357 40.225 40.800 -0.362 0.000 0.955 114 D HN 0.399 nan 8.370 nan 0.000 0.465 115 Y N -0.476 119.790 120.300 -0.056 0.000 2.616 115 Y HA 0.101 4.651 4.550 -0.000 0.000 0.296 115 Y C 1.651 177.397 175.900 -0.257 0.000 1.154 115 Y CA 0.331 58.339 58.100 -0.153 0.000 1.325 115 Y CB -0.696 37.662 38.460 -0.171 0.000 1.007 115 Y HN 0.390 nan 8.280 nan 0.000 0.542 116 H N -1.440 117.667 119.070 0.061 0.000 2.652 116 H HA 0.190 4.746 4.556 -0.000 0.000 0.274 116 H C 0.393 175.657 175.328 -0.107 0.000 1.021 116 H CA -0.263 55.817 56.048 0.054 0.000 1.187 116 H CB 0.307 30.165 29.762 0.160 0.000 1.505 116 H HN -0.010 nan 8.280 nan 0.000 0.530 117 K N 1.995 122.200 120.400 -0.325 0.000 2.326 117 K HA 0.114 4.434 4.320 -0.000 0.000 0.275 117 K C -2.200 174.244 176.600 -0.260 0.000 1.018 117 K CA -1.632 54.256 56.287 -0.665 0.000 0.962 117 K CB 0.212 32.311 32.500 -0.667 0.000 0.953 117 K HN 0.020 nan 8.250 nan 0.000 0.475 118 P HA -0.118 nan 4.420 nan 0.000 0.269 118 P C -0.730 176.516 177.300 -0.090 0.000 1.185 118 P CA 0.505 63.553 63.100 -0.087 0.000 0.769 118 P CB 0.486 32.159 31.700 -0.045 0.000 0.809 119 S N 0.000 115.669 115.700 -0.051 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 119 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517