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 3ohc_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKT 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 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 R N 1.179 121.699 120.500 0.032 0.000 2.540 3 R HA 0.089 4.429 4.340 -0.000 0.000 0.317 3 R C 0.632 176.955 176.300 0.039 0.000 1.233 3 R CA -0.121 56.001 56.100 0.036 0.000 1.003 3 R CB -0.313 30.005 30.300 0.030 0.000 1.034 3 R HN 0.577 nan 8.270 nan 0.000 0.483 4 I N 1.296 121.895 120.570 0.049 0.000 2.188 4 I HA -0.105 4.065 4.170 -0.000 0.000 0.237 4 I C 1.633 177.784 176.117 0.058 0.000 1.073 4 I CA 1.157 62.489 61.300 0.053 0.000 1.359 4 I CB -1.163 36.874 38.000 0.062 0.000 1.083 4 I HN 0.464 nan 8.210 nan 0.000 0.412 5 A N 0.481 123.344 122.820 0.071 0.000 2.710 5 A HA 0.535 4.855 4.320 -0.000 0.000 0.253 5 A C 1.728 179.346 177.584 0.057 0.000 1.658 5 A CA 0.318 52.400 52.037 0.075 0.000 0.851 5 A CB -1.084 17.976 19.000 0.100 0.000 1.658 5 A HN 0.337 nan 8.150 nan 0.000 0.585 6 G N -1.374 107.459 108.800 0.055 0.000 2.701 6 G HA2 0.037 3.997 3.960 -0.000 0.000 0.215 6 G HA3 0.037 3.997 3.960 -0.000 0.000 0.215 6 G C 0.473 175.394 174.900 0.035 0.000 1.297 6 G CA 1.722 46.846 45.100 0.039 0.000 0.807 6 G HN 1.024 nan 8.290 nan 0.000 0.608 7 V N 1.065 121.000 119.914 0.035 0.000 2.759 7 V HA 0.365 4.485 4.120 -0.000 0.000 0.342 7 V C -0.652 175.466 176.094 0.040 0.000 1.228 7 V CA -0.191 62.128 62.300 0.031 0.000 1.302 7 V CB 0.200 32.035 31.823 0.019 0.000 1.496 7 V HN 0.360 nan 8.190 nan 0.000 0.628 8 E N 1.414 121.647 120.200 0.055 0.000 2.218 8 E HA 0.656 5.006 4.350 -0.000 0.000 0.263 8 E C -1.470 175.176 176.600 0.077 0.000 0.879 8 E CA -0.703 55.740 56.400 0.072 0.000 0.762 8 E CB 2.835 32.593 29.700 0.095 0.000 1.166 8 E HN 0.280 nan 8.360 nan 0.000 0.415 9 I N 4.332 124.950 120.570 0.080 0.000 2.439 9 I HA 0.278 4.448 4.170 -0.000 0.000 0.283 9 I C -2.272 173.908 176.117 0.104 0.000 1.023 9 I CA -1.859 59.487 61.300 0.077 0.000 1.100 9 I CB 1.314 39.348 38.000 0.055 0.000 1.238 9 I HN 0.296 nan 8.210 nan 0.000 0.445 10 P HA 0.618 nan 4.420 nan 0.000 0.286 10 P C -0.874 176.472 177.300 0.077 0.000 1.261 10 P CA -0.744 62.430 63.100 0.123 0.000 0.821 10 P CB 1.579 33.314 31.700 0.058 0.000 1.013 11 R N 0.948 121.499 120.500 0.084 0.000 2.836 11 R HA 0.298 4.638 4.340 -0.000 0.000 0.269 11 R C 0.100 176.428 176.300 0.047 0.000 1.010 11 R CA -0.899 55.235 56.100 0.056 0.000 0.930 11 R CB 0.931 31.264 30.300 0.055 0.000 1.218 11 R HN 0.349 nan 8.270 nan 0.000 0.473 12 N N 0.928 119.646 118.700 0.031 0.000 2.639 12 N HA -0.225 4.515 4.740 -0.000 0.000 0.247 12 N C -1.115 174.408 175.510 0.021 0.000 1.113 12 N CA 1.530 54.595 53.050 0.025 0.000 0.740 12 N CB -0.666 37.838 38.487 0.028 0.000 1.032 12 N HN 0.421 nan 8.380 nan 0.000 0.547 13 K N 0.245 120.652 120.400 0.011 0.000 2.469 13 K HA 0.311 4.631 4.320 -0.000 0.000 0.254 13 K C -0.123 176.461 176.600 -0.027 0.000 0.939 13 K CA -0.925 55.358 56.287 -0.006 0.000 0.812 13 K CB 2.245 34.738 32.500 -0.012 0.000 1.301 13 K HN 0.143 nan 8.250 nan 0.000 0.433 14 R N 0.917 121.400 120.500 -0.028 0.000 2.537 14 R HA -0.028 4.312 4.340 -0.000 0.000 0.281 14 R C 1.065 177.338 176.300 -0.046 0.000 0.988 14 R CA -0.168 55.915 56.100 -0.029 0.000 1.077 14 R CB -0.288 29.998 30.300 -0.023 0.000 0.932 14 R HN 0.526 nan 8.270 nan 0.000 0.409 15 V N -0.266 119.629 119.914 -0.031 0.000 2.568 15 V HA -0.289 3.831 4.120 -0.000 0.000 0.253 15 V C 1.627 177.699 176.094 -0.036 0.000 1.072 15 V CA 1.933 64.215 62.300 -0.030 0.000 1.084 15 V CB -0.851 30.966 31.823 -0.010 0.000 0.676 15 V HN 0.950 nan 8.190 nan 0.000 0.469 16 D N 1.078 121.459 120.400 -0.033 0.000 2.218 16 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 16 D C 1.762 178.030 176.300 -0.055 0.000 0.976 16 D CA 1.802 55.785 54.000 -0.028 0.000 0.853 16 D CB -0.306 40.482 40.800 -0.020 0.000 0.939 16 D HN 0.533 nan 8.370 nan 0.000 0.481 17 V N -0.076 119.778 119.914 -0.101 0.000 3.612 17 V HA 0.291 4.411 4.120 -0.000 0.000 0.268 17 V C 2.470 178.356 176.094 -0.348 0.000 1.365 17 V CA 0.443 62.638 62.300 -0.175 0.000 1.044 17 V CB 0.369 32.099 31.823 -0.156 0.000 0.820 17 V HN 0.277 nan 8.190 nan 0.000 0.444 18 A N 0.577 123.226 122.820 -0.284 0.000 1.930 18 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 18 A C 2.029 179.484 177.584 -0.214 0.000 1.175 18 A CA 1.334 53.173 52.037 -0.329 0.000 0.627 18 A CB -0.382 18.535 19.000 -0.140 0.000 0.815 18 A HN 0.360 nan 8.150 nan 0.000 0.443 19 L N 0.211 121.373 121.223 -0.102 0.000 2.362 19 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 19 L C 2.422 179.285 176.870 -0.011 0.000 1.134 19 L CA 1.970 56.804 54.840 -0.010 0.000 0.807 19 L CB -1.903 40.179 42.059 0.039 0.000 0.927 19 L HN 0.387 nan 8.230 nan 0.000 0.447 20 T N -1.232 113.263 114.554 -0.098 0.000 2.746 20 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 20 T C 1.544 176.309 174.700 0.109 0.000 1.039 20 T CA 1.061 63.137 62.100 -0.041 0.000 1.142 20 T CB -0.394 68.415 68.868 -0.097 0.000 0.866 20 T HN 0.352 nan 8.240 nan 0.000 0.444 21 Y N 1.102 121.421 120.300 0.032 0.000 2.621 21 Y HA 0.173 4.723 4.550 -0.000 0.000 0.330 21 Y C 0.650 176.585 175.900 0.057 0.000 1.219 21 Y CA -0.659 57.465 58.100 0.039 0.000 1.286 21 Y CB -0.815 37.667 38.460 0.037 0.000 1.053 21 Y HN 0.221 nan 8.280 nan 0.000 0.498 22 I N -0.878 119.806 120.570 0.191 0.000 2.498 22 I HA 0.055 4.225 4.170 -0.000 0.000 0.301 22 I C -0.479 175.725 176.117 0.146 0.000 0.984 22 I CA -1.119 60.278 61.300 0.162 0.000 1.204 22 I CB 1.044 39.126 38.000 0.135 0.000 1.362 22 I HN -0.070 nan 8.210 nan 0.000 0.471 23 Y N 4.033 124.361 120.300 0.047 0.000 2.636 23 Y HA 0.474 5.024 4.550 -0.000 0.000 0.341 23 Y C 0.788 176.685 175.900 -0.005 0.000 1.169 23 Y CA 0.248 58.358 58.100 0.017 0.000 1.498 23 Y CB 0.006 38.475 38.460 0.016 0.000 1.362 23 Y HN 0.754 nan 8.280 nan 0.000 0.494 24 G N 3.995 112.678 108.800 -0.195 0.000 2.870 24 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 24 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 24 G C -0.874 173.858 174.900 -0.281 0.000 0.973 24 G CA -0.219 44.744 45.100 -0.229 0.000 0.807 24 G HN 0.403 nan 8.290 nan 0.000 0.573 25 I N 1.397 121.875 120.570 -0.152 0.000 2.534 25 I HA 0.653 4.823 4.170 -0.000 0.000 0.286 25 I C 0.861 176.930 176.117 -0.080 0.000 1.094 25 I CA 0.107 61.343 61.300 -0.107 0.000 1.055 25 I CB 1.676 39.710 38.000 0.057 0.000 1.225 25 I HN 0.144 nan 8.210 nan 0.000 0.435 26 G N 3.283 112.020 108.800 -0.105 0.000 3.365 26 G HA2 0.239 4.199 3.960 -0.000 0.000 0.185 26 G HA3 0.239 4.199 3.960 -0.000 0.000 0.185 26 G C 0.501 175.378 174.900 -0.039 0.000 1.565 26 G CA -0.051 45.008 45.100 -0.069 0.000 0.984 26 G HN 0.400 nan 8.290 nan 0.000 0.604 27 K N -0.367 120.012 120.400 -0.035 0.000 2.358 27 K HA 0.499 4.819 4.320 -0.000 0.000 0.197 27 K C 1.658 178.251 176.600 -0.012 0.000 1.025 27 K CA 0.913 57.188 56.287 -0.020 0.000 1.104 27 K CB 0.350 32.840 32.500 -0.016 0.000 0.855 27 K HN 0.303 nan 8.250 nan 0.000 0.531 28 A N 0.181 122.986 122.820 -0.025 0.000 1.963 28 A HA 0.142 4.462 4.320 -0.000 0.000 0.211 28 A C 1.752 179.345 177.584 0.016 0.000 1.380 28 A CA 0.218 52.248 52.037 -0.012 0.000 0.690 28 A CB -0.210 18.768 19.000 -0.036 0.000 1.060 28 A HN 0.175 nan 8.150 nan 0.000 0.498 29 R N 0.173 120.650 120.500 -0.038 0.000 2.303 29 R HA -0.073 4.267 4.340 -0.000 0.000 0.225 29 R C 2.070 178.492 176.300 0.204 0.000 1.114 29 R CA 0.824 56.933 56.100 0.015 0.000 1.007 29 R CB -0.316 29.744 30.300 -0.400 0.000 0.861 29 R HN 0.544 nan 8.270 nan 0.000 0.471 30 A N 1.356 124.239 122.820 0.105 0.000 1.843 30 A HA -0.098 4.222 4.320 -0.000 0.000 0.213 30 A C 1.651 179.300 177.584 0.109 0.000 1.202 30 A CA 0.944 53.047 52.037 0.110 0.000 0.607 30 A CB -0.070 18.953 19.000 0.040 0.000 0.847 30 A HN 0.129 nan 8.150 nan 0.000 0.445 31 K N -0.024 120.420 120.400 0.073 0.000 2.551 31 K HA 0.005 4.325 4.320 -0.000 0.000 0.192 31 K C 1.394 178.044 176.600 0.085 0.000 1.027 31 K CA 0.461 56.783 56.287 0.059 0.000 1.059 31 K CB 0.216 32.735 32.500 0.032 0.000 0.831 31 K HN 0.505 nan 8.250 nan 0.000 0.508 32 E N 0.533 120.823 120.200 0.150 0.000 2.400 32 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 32 E C 0.434 177.189 176.600 0.258 0.000 1.012 32 E CA 0.216 56.743 56.400 0.212 0.000 0.875 32 E CB 0.409 30.288 29.700 0.299 0.000 0.859 32 E HN 0.203 nan 8.360 nan 0.000 0.498 33 A N 0.956 123.927 122.820 0.251 0.000 2.684 33 A HA 0.325 4.645 4.320 -0.000 0.000 0.288 33 A C 1.068 178.661 177.584 0.016 0.000 1.337 33 A CA -0.268 51.889 52.037 0.199 0.000 0.946 33 A CB -0.145 19.051 19.000 0.326 0.000 1.093 33 A HN 0.209 nan 8.150 nan 0.000 0.543 34 L N -1.326 119.891 121.223 -0.011 0.000 2.878 34 L HA 0.168 4.508 4.340 -0.000 0.000 0.253 34 L C 1.831 178.660 176.870 -0.068 0.000 1.135 34 L CA 0.644 55.462 54.840 -0.037 0.000 0.943 34 L CB 0.342 42.398 42.059 -0.005 0.000 1.307 34 L HN 0.637 nan 8.230 nan 0.000 0.545 35 E N -0.758 119.394 120.200 -0.080 0.000 2.489 35 E HA 0.079 4.429 4.350 -0.000 0.000 0.204 35 E C 0.752 177.252 176.600 -0.166 0.000 1.006 35 E CA -0.074 56.273 56.400 -0.088 0.000 0.936 35 E CB 0.466 30.142 29.700 -0.039 0.000 1.002 35 E HN 0.043 nan 8.360 nan 0.000 0.488 36 K N 0.954 121.161 120.400 -0.322 0.000 2.506 36 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 36 K C 0.734 176.854 176.600 -0.800 0.000 1.045 36 K CA 0.687 56.609 56.287 -0.609 0.000 1.074 36 K CB 1.596 33.563 32.500 -0.888 0.000 0.842 36 K HN 0.307 nan 8.250 nan 0.000 0.514 37 T N -5.204 109.090 114.554 -0.433 0.000 3.236 37 T HA 0.159 4.509 4.350 -0.000 0.000 0.265 37 T C 1.077 175.687 174.700 -0.149 0.000 0.912 37 T CA 0.732 62.671 62.100 -0.268 0.000 0.946 37 T CB 0.516 69.274 68.868 -0.183 0.000 1.241 37 T HN 0.121 nan 8.240 nan 0.000 0.513 38 G N 2.115 110.840 108.800 -0.125 0.000 2.248 38 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.252 38 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.252 38 G C -0.233 174.636 174.900 -0.053 0.000 1.085 38 G CA 0.058 45.110 45.100 -0.080 0.000 0.845 38 G HN 0.824 nan 8.290 nan 0.000 0.494 39 I N -0.439 120.105 120.570 -0.044 0.000 2.493 39 I HA 0.328 4.498 4.170 -0.000 0.000 0.298 39 I C 0.412 176.517 176.117 -0.020 0.000 0.998 39 I CA -1.355 59.928 61.300 -0.028 0.000 1.137 39 I CB 1.628 39.615 38.000 -0.021 0.000 1.310 39 I HN 0.085 nan 8.210 nan 0.000 0.445 40 N N 6.349 125.039 118.700 -0.016 0.000 2.447 40 N HA 0.127 4.867 4.740 -0.000 0.000 0.263 40 N C -1.932 173.572 175.510 -0.010 0.000 1.226 40 N CA -1.286 51.757 53.050 -0.012 0.000 0.906 40 N CB 0.815 39.295 38.487 -0.011 0.000 1.060 40 N HN 0.300 nan 8.380 nan 0.000 0.468 41 P HA 0.174 nan 4.420 nan 0.000 0.249 41 P C 0.071 177.365 177.300 -0.010 0.000 1.229 41 P CA 0.179 63.274 63.100 -0.009 0.000 0.788 41 P CB 0.338 32.033 31.700 -0.007 0.000 1.072 42 A N -0.390 122.425 122.820 -0.008 0.000 2.021 42 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 42 A C 1.345 178.925 177.584 -0.007 0.000 1.163 42 A CA 0.991 53.024 52.037 -0.008 0.000 0.676 42 A CB -1.187 17.809 19.000 -0.006 0.000 0.818 42 A HN 0.311 nan 8.150 nan 0.000 0.453 43 T N -1.826 112.724 114.554 -0.007 0.000 2.788 43 T HA 0.537 4.887 4.350 -0.000 0.000 0.280 43 T C 0.263 174.959 174.700 -0.006 0.000 0.984 43 T CA -0.816 61.281 62.100 -0.005 0.000 0.972 43 T CB 0.777 69.643 68.868 -0.004 0.000 1.039 43 T HN 0.221 nan 8.240 nan 0.000 0.530 44 R N 0.257 120.755 120.500 -0.003 0.000 2.553 44 R HA 0.465 4.805 4.340 -0.000 0.000 0.263 44 R C 1.346 177.646 176.300 -0.000 0.000 1.066 44 R CA -0.875 55.224 56.100 -0.002 0.000 1.135 44 R CB 0.410 30.711 30.300 0.002 0.000 1.148 44 R HN 0.542 nan 8.270 nan 0.000 0.558 45 V N 1.470 121.385 119.914 0.002 0.000 3.306 45 V HA -0.152 3.968 4.120 -0.000 0.000 0.264 45 V C 2.120 178.221 176.094 0.011 0.000 1.149 45 V CA 1.384 63.688 62.300 0.007 0.000 1.143 45 V CB -0.789 31.040 31.823 0.010 0.000 0.767 45 V HN 0.706 nan 8.190 nan 0.000 0.476 46 K N 2.620 123.027 120.400 0.010 0.000 2.001 46 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 46 K C 0.194 176.799 176.600 0.008 0.000 1.048 46 K CA 1.615 57.909 56.287 0.011 0.000 0.932 46 K CB -0.396 32.111 32.500 0.011 0.000 0.715 46 K HN 0.574 nan 8.250 nan 0.000 0.437 47 D N 2.007 122.411 120.400 0.006 0.000 2.392 47 D HA 0.405 5.045 4.640 -0.000 0.000 0.228 47 D C -0.314 175.987 176.300 0.003 0.000 1.074 47 D CA -0.639 53.364 54.000 0.004 0.000 0.838 47 D CB 1.188 41.990 40.800 0.003 0.000 1.067 47 D HN 0.476 nan 8.370 nan 0.000 0.511 48 L N -1.591 119.634 121.223 0.003 0.000 2.643 48 L HA 0.552 4.892 4.340 -0.000 0.000 0.257 48 L C -0.863 176.008 176.870 0.002 0.000 0.922 48 L CA -1.023 53.818 54.840 0.002 0.000 0.909 48 L CB 1.653 43.714 42.059 0.003 0.000 1.424 48 L HN 0.097 nan 8.230 nan 0.000 0.422 49 T N 1.581 116.135 114.554 -0.000 0.000 2.934 49 T HA 0.004 4.354 4.350 -0.000 0.000 0.321 49 T C 1.124 175.824 174.700 0.001 0.000 1.080 49 T CA 0.106 62.206 62.100 -0.001 0.000 1.132 49 T CB 0.547 69.413 68.868 -0.003 0.000 1.039 49 T HN 0.711 nan 8.240 nan 0.000 0.543 50 E N 1.312 121.513 120.200 0.001 0.000 2.338 50 E HA -0.051 4.299 4.350 -0.000 0.000 0.197 50 E C 2.006 178.607 176.600 0.002 0.000 1.007 50 E CA 0.825 57.227 56.400 0.002 0.000 0.849 50 E CB -0.284 29.417 29.700 0.002 0.000 0.774 50 E HN 0.735 nan 8.360 nan 0.000 0.506 51 A N 0.775 123.595 122.820 -0.001 0.000 2.014 51 A HA 0.015 4.335 4.320 -0.000 0.000 0.210 51 A C 1.897 179.480 177.584 -0.003 0.000 1.188 51 A CA 0.174 52.210 52.037 -0.002 0.000 0.731 51 A CB 0.005 19.002 19.000 -0.005 0.000 0.858 51 A HN 0.078 nan 8.150 nan 0.000 0.464 52 E N 0.072 120.270 120.200 -0.003 0.000 2.268 52 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 52 E C 1.347 177.948 176.600 0.002 0.000 0.995 52 E CA 1.119 57.517 56.400 -0.005 0.000 0.836 52 E CB -0.030 29.667 29.700 -0.006 0.000 0.763 52 E HN 0.425 nan 8.360 nan 0.000 0.491 53 V N 0.300 120.217 119.914 0.006 0.000 3.406 53 V HA -0.071 4.049 4.120 -0.000 0.000 0.263 53 V C 1.702 177.804 176.094 0.013 0.000 1.172 53 V CA 0.673 62.980 62.300 0.012 0.000 1.140 53 V CB 0.528 32.359 31.823 0.013 0.000 0.784 53 V HN 0.100 nan 8.190 nan 0.000 0.467 54 V N -0.290 119.629 119.914 0.009 0.000 3.565 54 V HA 0.133 4.253 4.120 -0.000 0.000 0.260 54 V C 2.181 178.281 176.094 0.010 0.000 1.231 54 V CA 0.843 63.148 62.300 0.008 0.000 1.100 54 V CB -0.179 31.646 31.823 0.004 0.000 0.807 54 V HN 0.430 nan 8.190 nan 0.000 0.454 55 R N -0.197 120.308 120.500 0.008 0.000 2.312 55 R HA 0.179 4.519 4.340 -0.000 0.000 0.205 55 R C 1.855 178.169 176.300 0.023 0.000 0.904 55 R CA 0.190 56.294 56.100 0.007 0.000 1.052 55 R CB 0.258 30.549 30.300 -0.015 0.000 1.014 55 R HN 0.360 nan 8.270 nan 0.000 0.503 56 L N 0.356 121.596 121.223 0.029 0.000 2.286 56 L HA 0.092 4.432 4.340 -0.000 0.000 0.203 56 L C 2.123 179.028 176.870 0.059 0.000 1.068 56 L CA 1.351 56.221 54.840 0.050 0.000 0.811 56 L CB -0.516 41.564 42.059 0.035 0.000 0.989 56 L HN 0.153 nan 8.230 nan 0.000 0.467 57 R N -0.206 120.315 120.500 0.034 0.000 2.075 57 R HA -0.111 4.229 4.340 -0.000 0.000 0.226 57 R C 1.980 178.276 176.300 -0.007 0.000 1.114 57 R CA 0.929 57.040 56.100 0.019 0.000 0.972 57 R CB 0.030 30.341 30.300 0.018 0.000 0.869 57 R HN 0.284 nan 8.270 nan 0.000 0.437 58 E N 0.036 120.238 120.200 0.004 0.000 2.049 58 E HA -0.257 4.093 4.350 -0.000 0.000 0.198 58 E C 1.672 178.246 176.600 -0.043 0.000 1.007 58 E CA 1.460 57.852 56.400 -0.012 0.000 0.809 58 E CB -0.397 29.309 29.700 0.009 0.000 0.749 58 E HN 0.441 nan 8.360 nan 0.000 0.450 59 Y N 0.522 120.741 120.300 -0.134 0.000 2.439 59 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 59 Y C 2.002 177.690 175.900 -0.353 0.000 1.130 59 Y CA 0.651 58.623 58.100 -0.212 0.000 1.254 59 Y CB 0.278 38.635 38.460 -0.172 0.000 1.000 59 Y HN -0.193 nan 8.280 nan 0.000 0.554 60 V N -0.323 119.422 119.914 -0.281 0.000 2.825 60 V HA -0.089 4.030 4.120 -0.000 0.000 0.246 60 V C 1.767 177.662 176.094 -0.332 0.000 1.068 60 V CA 1.634 63.720 62.300 -0.356 0.000 1.088 60 V CB 0.068 31.890 31.823 -0.002 0.000 0.733 60 V HN 0.303 nan 8.190 nan 0.000 0.468 61 E N -0.361 119.724 120.200 -0.191 0.000 2.474 61 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 61 E C 1.631 178.143 176.600 -0.147 0.000 1.039 61 E CA 0.248 56.589 56.400 -0.097 0.000 0.881 61 E CB 0.280 29.968 29.700 -0.021 0.000 0.970 61 E HN 0.626 nan 8.360 nan 0.000 0.486 62 N N -1.581 116.956 118.700 -0.272 0.000 2.564 62 N HA 0.009 4.749 4.740 -0.000 0.000 0.202 62 N C 1.429 176.730 175.510 -0.348 0.000 1.052 62 N CA 0.840 53.749 53.050 -0.236 0.000 0.872 62 N CB 0.323 38.707 38.487 -0.171 0.000 1.303 62 N HN -0.109 nan 8.380 nan 0.000 0.440 63 T N 0.204 114.352 114.554 -0.677 0.000 2.737 63 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 63 T C 0.050 174.499 174.700 -0.419 0.000 1.040 63 T CA 1.964 63.598 62.100 -0.776 0.000 1.142 63 T CB -0.124 67.816 68.868 -1.547 0.000 0.861 63 T HN 0.481 nan 8.240 nan 0.000 0.456 64 W N 0.827 122.032 121.300 -0.160 0.000 4.015 64 W HA 0.641 5.301 4.660 -0.000 0.000 0.390 64 W C -1.303 175.182 176.519 -0.058 0.000 1.178 64 W CA -1.317 55.973 57.345 -0.091 0.000 0.972 64 W CB 0.334 29.745 29.460 -0.081 0.000 1.819 64 W HN -0.196 nan 8.180 nan 0.000 0.630 65 K N 0.702 121.337 120.400 0.392 0.000 2.463 65 K HA 0.641 4.961 4.320 -0.000 0.000 0.255 65 K C -1.087 175.649 176.600 0.227 0.000 0.942 65 K CA -0.565 55.865 56.287 0.239 0.000 0.814 65 K CB 2.037 34.616 32.500 0.131 0.000 1.122 65 K HN 0.405 nan 8.250 nan 0.000 0.425 66 L N 0.554 121.916 121.223 0.232 0.000 2.664 66 L HA 0.390 4.730 4.340 -0.000 0.000 0.166 66 L C 0.461 177.459 176.870 0.214 0.000 1.824 66 L CA -0.438 54.523 54.840 0.201 0.000 3.021 66 L CB -0.785 41.413 42.059 0.232 0.000 2.992 66 L HN 0.797 nan 8.230 nan 0.000 0.755 67 E N 0.205 120.540 120.200 0.224 0.000 2.467 67 E HA 0.361 4.710 4.350 -0.000 0.000 0.264 67 E C 0.613 177.256 176.600 0.072 0.000 1.020 67 E CA 0.857 57.371 56.400 0.189 0.000 0.945 67 E CB -0.064 29.713 29.700 0.129 0.000 0.942 67 E HN 0.736 nan 8.360 nan 0.000 0.449 68 G N 2.587 111.366 108.800 -0.035 0.000 2.574 68 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.286 68 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.286 68 G C 0.191 175.098 174.900 0.011 0.000 1.212 68 G CA 0.692 45.767 45.100 -0.042 0.000 0.979 68 G HN 0.978 nan 8.290 nan 0.000 0.557 69 E N -3.456 116.752 120.200 0.013 0.000 1.436 69 E HA 0.243 4.593 4.350 -0.000 0.000 0.197 69 E C 1.439 178.049 176.600 0.017 0.000 2.076 69 E CA -0.039 56.377 56.400 0.026 0.000 1.210 69 E CB -0.745 28.971 29.700 0.027 0.000 1.259 69 E HN 1.124 nan 8.360 nan 0.000 0.707 70 L N 0.755 122.039 121.223 0.102 0.000 2.518 70 L HA -0.392 3.948 4.340 -0.000 0.000 0.226 70 L C 2.368 179.353 176.870 0.191 0.000 1.142 70 L CA 2.886 57.819 54.840 0.156 0.000 0.847 70 L CB -0.482 41.710 42.059 0.221 0.000 0.966 70 L HN 0.647 nan 8.230 nan 0.000 0.440 71 R N -0.610 119.969 120.500 0.131 0.000 2.285 71 R HA -0.070 4.270 4.340 -0.000 0.000 0.213 71 R C 1.720 177.985 176.300 -0.058 0.000 1.068 71 R CA 1.363 57.397 56.100 -0.110 0.000 1.004 71 R CB -0.118 29.893 30.300 -0.483 0.000 0.873 71 R HN 0.583 nan 8.270 nan 0.000 0.467 72 A N -0.543 122.270 122.820 -0.010 0.000 2.035 72 A HA 0.055 4.375 4.320 -0.000 0.000 0.208 72 A C 1.927 179.515 177.584 0.007 0.000 1.206 72 A CA 0.448 52.479 52.037 -0.010 0.000 0.773 72 A CB -0.277 18.718 19.000 -0.009 0.000 0.878 72 A HN 0.445 nan 8.150 nan 0.000 0.469 73 E N 0.452 120.668 120.200 0.025 0.000 2.047 73 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 73 E C 1.605 178.218 176.600 0.022 0.000 0.987 73 E CA 1.594 58.008 56.400 0.023 0.000 0.799 73 E CB -0.077 29.642 29.700 0.031 0.000 0.752 73 E HN 0.258 nan 8.360 nan 0.000 0.449 74 V N 1.251 121.192 119.914 0.044 0.000 2.828 74 V HA -0.251 3.869 4.120 -0.000 0.000 0.260 74 V C 2.227 178.334 176.094 0.022 0.000 1.101 74 V CA 1.592 63.919 62.300 0.045 0.000 1.123 74 V CB -0.677 31.204 31.823 0.097 0.000 0.704 74 V HN 0.391 nan 8.190 nan 0.000 0.493 75 A N -0.205 122.621 122.820 0.011 0.000 1.911 75 A HA 0.219 4.539 4.320 -0.000 0.000 0.212 75 A C 2.371 179.945 177.584 -0.017 0.000 1.189 75 A CA 1.261 53.295 52.037 -0.004 0.000 0.639 75 A CB -0.475 18.519 19.000 -0.009 0.000 0.839 75 A HN 0.510 nan 8.150 nan 0.000 0.449 76 A N 0.474 123.286 122.820 -0.014 0.000 1.968 76 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 76 A C 1.791 179.357 177.584 -0.030 0.000 1.169 76 A CA 1.392 53.418 52.037 -0.019 0.000 0.638 76 A CB -0.573 18.420 19.000 -0.011 0.000 0.812 76 A HN 0.517 nan 8.150 nan 0.000 0.446 77 N N 0.388 119.069 118.700 -0.030 0.000 2.205 77 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 77 N C 1.514 176.974 175.510 -0.084 0.000 1.015 77 N CA 1.652 54.676 53.050 -0.044 0.000 0.862 77 N CB -0.358 38.109 38.487 -0.033 0.000 0.986 77 N HN 0.617 nan 8.380 nan 0.000 0.429 78 I N 0.797 121.305 120.570 -0.104 0.000 2.716 78 I HA -0.089 4.081 4.170 -0.000 0.000 0.259 78 I C 1.874 177.918 176.117 -0.123 0.000 1.172 78 I CA 0.565 61.757 61.300 -0.180 0.000 1.478 78 I CB -0.020 37.870 38.000 -0.183 0.000 1.104 78 I HN -0.008 nan 8.210 nan 0.000 0.439 79 K N 1.022 121.380 120.400 -0.071 0.000 2.057 79 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 79 K C 2.248 178.820 176.600 -0.046 0.000 1.050 79 K CA 1.019 57.277 56.287 -0.048 0.000 0.935 79 K CB -0.226 32.255 32.500 -0.031 0.000 0.715 79 K HN 0.200 nan 8.250 nan 0.000 0.439 80 R N 1.531 122.003 120.500 -0.046 0.000 2.120 80 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 80 R C 1.781 178.055 176.300 -0.044 0.000 1.123 80 R CA 1.019 57.096 56.100 -0.037 0.000 0.975 80 R CB -0.178 30.103 30.300 -0.032 0.000 0.866 80 R HN 0.151 nan 8.270 nan 0.000 0.446 81 L N 0.580 121.761 121.223 -0.071 0.000 2.610 81 L HA 0.020 4.360 4.340 -0.000 0.000 0.232 81 L C 2.204 179.039 176.870 -0.059 0.000 1.149 81 L CA 0.211 55.004 54.840 -0.077 0.000 0.872 81 L CB -0.110 41.861 42.059 -0.146 0.000 0.992 81 L HN 0.287 nan 8.230 nan 0.000 0.447 82 M N 0.411 119.982 119.600 -0.049 0.000 2.505 82 M HA -0.011 4.469 4.480 -0.000 0.000 0.230 82 M C 1.083 177.372 176.300 -0.019 0.000 1.153 82 M CA 0.211 55.492 55.300 -0.031 0.000 0.997 82 M CB -0.349 32.234 32.600 -0.028 0.000 1.606 82 M HN 0.309 nan 8.290 nan 0.000 0.481 83 D N 1.695 122.084 120.400 -0.018 0.000 1.803 83 D HA -0.245 4.395 4.640 -0.000 0.000 0.290 83 D C 1.462 177.760 176.300 -0.004 0.000 1.322 83 D CA 1.221 55.215 54.000 -0.010 0.000 1.110 83 D CB -0.406 40.389 40.800 -0.008 0.000 1.956 83 D HN 0.278 nan 8.370 nan 0.000 0.645 84 I N -0.553 120.017 120.570 0.000 0.000 3.035 84 I HA 0.160 4.330 4.170 -0.000 0.000 0.271 84 I C 1.310 177.432 176.117 0.008 0.000 1.190 84 I CA 1.150 62.453 61.300 0.005 0.000 1.472 84 I CB -0.264 37.741 38.000 0.008 0.000 1.116 84 I HN 0.699 nan 8.210 nan 0.000 0.443 85 G N 2.155 110.960 108.800 0.008 0.000 2.756 85 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.151 85 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.151 85 G C 0.276 175.193 174.900 0.029 0.000 1.071 85 G CA -0.319 44.787 45.100 0.011 0.000 0.881 85 G HN 0.389 nan 8.290 nan 0.000 0.517 86 C N -0.766 118.553 119.300 0.032 0.000 2.741 86 C HA 0.461 4.921 4.460 -0.000 0.000 0.403 86 C C 1.849 176.895 174.990 0.093 0.000 1.282 86 C CA 0.122 59.180 59.018 0.066 0.000 2.053 86 C CB -0.168 27.604 27.740 0.054 0.000 2.731 86 C HN 0.883 nan 8.230 nan 0.000 0.680 87 Y N 1.548 121.861 120.300 0.021 0.000 2.097 87 Y HA -0.148 4.402 4.550 -0.000 0.000 0.282 87 Y C 2.771 178.701 175.900 0.051 0.000 1.152 87 Y CA 2.468 60.585 58.100 0.029 0.000 1.136 87 Y CB -0.352 38.121 38.460 0.022 0.000 0.975 87 Y HN 0.782 nan 8.280 nan 0.000 0.498 88 R N 0.106 120.684 120.500 0.130 0.000 2.339 88 R HA -0.015 4.325 4.340 -0.000 0.000 0.199 88 R C 1.862 178.188 176.300 0.042 0.000 1.018 88 R CA 0.701 56.845 56.100 0.072 0.000 1.036 88 R CB -0.484 29.908 30.300 0.153 0.000 0.899 88 R HN 0.566 nan 8.270 nan 0.000 0.473 89 G N 0.393 109.193 108.800 0.000 0.000 2.510 89 G HA2 0.048 4.008 3.960 -0.000 0.000 0.212 89 G HA3 0.048 4.008 3.960 -0.000 0.000 0.212 89 G C 0.841 175.726 174.900 -0.026 0.000 1.151 89 G CA -0.218 44.858 45.100 -0.040 0.000 0.817 89 G HN 0.073 nan 8.290 nan 0.000 0.534 90 L N -1.293 119.902 121.223 -0.048 0.000 2.671 90 L HA 0.289 4.629 4.340 -0.000 0.000 0.188 90 L C 1.886 178.711 176.870 -0.074 0.000 1.165 90 L CA -0.719 54.081 54.840 -0.066 0.000 0.926 90 L CB 0.194 42.188 42.059 -0.108 0.000 1.664 90 L HN 0.161 nan 8.230 nan 0.000 0.512 91 R N -1.104 119.312 120.500 -0.141 0.000 3.702 91 R HA -0.301 4.039 4.340 -0.000 0.000 0.318 91 R C 1.602 177.822 176.300 -0.132 0.000 0.704 91 R CA 2.138 58.129 56.100 -0.181 0.000 1.693 91 R CB -1.916 28.188 30.300 -0.326 0.000 1.795 91 R HN 0.686 nan 8.270 nan 0.000 0.489 92 H N 0.045 119.052 119.070 -0.105 0.000 2.495 92 H HA 0.120 4.676 4.556 -0.000 0.000 0.287 92 H C 1.964 177.259 175.328 -0.055 0.000 1.033 92 H CA 1.465 57.475 56.048 -0.065 0.000 1.307 92 H CB -0.035 29.696 29.762 -0.051 0.000 1.401 92 H HN 0.096 nan 8.280 nan 0.000 0.555 93 R N -0.185 120.349 120.500 0.056 0.000 2.310 93 R HA 0.159 4.499 4.340 -0.000 0.000 0.202 93 R C 0.873 177.166 176.300 -0.011 0.000 0.933 93 R CA 0.375 56.484 56.100 0.014 0.000 1.054 93 R CB 0.442 30.743 30.300 0.002 0.000 0.985 93 R HN -0.025 nan 8.270 nan 0.000 0.489 94 R N -1.766 118.715 120.500 -0.031 0.000 2.527 94 R HA 0.235 4.575 4.340 -0.000 0.000 0.402 94 R C 0.083 176.354 176.300 -0.048 0.000 0.933 94 R CA 0.551 56.628 56.100 -0.038 0.000 1.171 94 R CB 0.927 31.200 30.300 -0.045 0.000 1.612 94 R HN 0.140 nan 8.270 nan 0.000 0.546 95 G N 1.290 110.055 108.800 -0.059 0.000 2.249 95 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.273 95 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.273 95 G C -0.298 174.551 174.900 -0.085 0.000 1.036 95 G CA 0.885 45.943 45.100 -0.069 0.000 0.824 95 G HN 0.208 nan 8.290 nan 0.000 0.504 96 L N 0.265 121.421 121.223 -0.112 0.000 2.354 96 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 96 L C -2.069 174.719 176.870 -0.137 0.000 1.005 96 L CA -2.655 52.126 54.840 -0.099 0.000 0.819 96 L CB 2.574 44.589 42.059 -0.073 0.000 1.311 96 L HN -0.100 nan 8.230 nan 0.000 0.423 97 P HA 0.167 nan 4.420 nan 0.000 0.292 97 P C -0.862 176.420 177.300 -0.030 0.000 1.287 97 P CA -0.344 62.706 63.100 -0.083 0.000 0.800 97 P CB 1.743 33.414 31.700 -0.048 0.000 0.945 98 V N 5.941 125.783 119.914 -0.119 0.000 2.239 98 V HA 0.353 4.473 4.120 -0.000 0.000 0.267 98 V C 0.807 176.935 176.094 0.057 0.000 1.056 98 V CA -0.159 62.106 62.300 -0.059 0.000 0.830 98 V CB -0.161 31.625 31.823 -0.061 0.000 1.090 98 V HN 0.505 nan 8.190 nan 0.000 0.459 99 R N 3.005 123.539 120.500 0.057 0.000 2.638 99 R HA 0.371 4.711 4.340 -0.000 0.000 0.261 99 R C 0.739 177.084 176.300 0.074 0.000 1.515 99 R CA -0.363 55.782 56.100 0.076 0.000 1.623 99 R CB 1.603 31.932 30.300 0.048 0.000 1.347 99 R HN 0.829 nan 8.270 nan 0.000 0.705 100 G N 2.160 111.030 108.800 0.116 0.000 2.172 100 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 100 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 100 G C -0.118 174.810 174.900 0.048 0.000 0.743 100 G CA 0.629 45.781 45.100 0.086 0.000 1.146 100 G HN 0.499 nan 8.290 nan 0.000 0.327 101 Q N 0.523 120.350 119.800 0.046 0.000 3.158 101 Q HA 0.672 5.012 4.340 -0.000 0.000 0.235 101 Q C 0.497 176.511 176.000 0.023 0.000 1.110 101 Q CA -0.964 54.854 55.803 0.026 0.000 0.546 101 Q CB 1.193 29.941 28.738 0.017 0.000 4.477 101 Q HN 0.466 nan 8.270 nan 0.000 0.307 102 R N 0.708 121.217 120.500 0.015 0.000 2.513 102 R HA 0.334 4.674 4.340 -0.000 0.000 0.301 102 R C -0.237 176.069 176.300 0.009 0.000 0.968 102 R CA 0.081 56.189 56.100 0.013 0.000 0.872 102 R CB 1.691 31.996 30.300 0.008 0.000 1.177 102 R HN 0.795 nan 8.270 nan 0.000 0.444 103 T N -1.610 112.951 114.554 0.012 0.000 2.990 103 T HA -0.000 4.350 4.350 -0.000 0.000 0.249 103 T C 1.679 176.382 174.700 0.005 0.000 1.039 103 T CA -0.186 61.918 62.100 0.006 0.000 1.036 103 T CB 0.210 69.083 68.868 0.009 0.000 0.994 103 T HN 0.467 nan 8.240 nan 0.000 0.489 104 R N 1.974 122.478 120.500 0.007 0.000 2.103 104 R HA -0.133 4.207 4.340 -0.000 0.000 0.242 104 R C 1.967 178.268 176.300 0.002 0.000 1.142 104 R CA 2.345 58.448 56.100 0.005 0.000 0.960 104 R CB -0.671 29.632 30.300 0.006 0.000 0.858 104 R HN 0.662 nan 8.270 nan 0.000 0.439 105 T N -1.144 113.411 114.554 0.002 0.000 2.757 105 T HA 0.167 4.517 4.350 -0.000 0.000 0.179 105 T C 0.961 175.660 174.700 -0.001 0.000 0.705 105 T CA -0.303 61.797 62.100 0.001 0.000 1.952 105 T CB -0.576 68.292 68.868 0.001 0.000 2.670 105 T HN 0.123 nan 8.240 nan 0.000 0.404 106 N N 1.944 120.643 118.700 -0.001 0.000 2.216 106 N HA 0.390 5.130 4.740 -0.000 0.000 0.258 106 N C 1.134 176.641 175.510 -0.005 0.000 1.262 106 N CA 1.107 54.156 53.050 -0.003 0.000 0.907 106 N CB -1.011 37.474 38.487 -0.003 0.000 0.977 106 N HN 1.135 nan 8.380 nan 0.000 0.436 107 A N -2.220 120.596 122.820 -0.007 0.000 3.157 107 A HA -0.175 4.145 4.320 -0.000 0.000 0.237 107 A C 1.329 178.904 177.584 -0.015 0.000 1.330 107 A CA 0.911 52.941 52.037 -0.012 0.000 0.992 107 A CB -1.914 17.079 19.000 -0.012 0.000 1.131 107 A HN 0.399 nan 8.150 nan 0.000 0.781 108 R N 0.075 120.568 120.500 -0.012 0.000 2.200 108 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 108 R C 2.160 178.451 176.300 -0.015 0.000 1.127 108 R CA 2.118 58.211 56.100 -0.012 0.000 0.989 108 R CB -0.993 29.302 30.300 -0.009 0.000 0.869 108 R HN 0.745 nan 8.270 nan 0.000 0.459 109 T N -0.072 114.472 114.554 -0.016 0.000 2.674 109 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 109 T C 1.748 176.434 174.700 -0.024 0.000 1.039 109 T CA 1.320 63.410 62.100 -0.017 0.000 1.150 109 T CB -0.078 68.781 68.868 -0.017 0.000 0.864 109 T HN 0.248 nan 8.240 nan 0.000 0.427 110 R N 0.512 120.992 120.500 -0.034 0.000 2.161 110 R HA 0.168 4.508 4.340 -0.000 0.000 0.213 110 R C 0.971 177.245 176.300 -0.042 0.000 1.055 110 R CA 0.418 56.489 56.100 -0.048 0.000 0.996 110 R CB 0.141 30.397 30.300 -0.073 0.000 0.901 110 R HN 0.332 nan 8.270 nan 0.000 0.456 111 K N 0.111 120.491 120.400 -0.032 0.000 2.120 111 K HA 0.108 4.428 4.320 -0.000 0.000 0.245 111 K C 0.295 176.883 176.600 -0.021 0.000 1.024 111 K CA -0.150 56.121 56.287 -0.026 0.000 0.906 111 K CB 0.682 33.169 32.500 -0.020 0.000 1.051 111 K HN 0.043 nan 8.250 nan 0.000 0.491 112 G N 3.870 112.659 108.800 -0.018 0.000 2.588 112 G HA2 0.121 4.081 3.960 -0.000 0.000 0.297 112 G HA3 0.121 4.081 3.960 -0.000 0.000 0.297 112 G C -2.114 172.779 174.900 -0.012 0.000 0.874 112 G CA -0.686 44.405 45.100 -0.014 0.000 1.607 112 G HN 0.513 nan 8.290 nan 0.000 0.486 113 P HA -0.190 nan 4.420 nan 0.000 0.043 113 P C 0.077 177.373 177.300 -0.007 0.000 0.881 113 P CA 0.490 63.586 63.100 -0.007 0.000 1.028 113 P CB -0.236 31.460 31.700 -0.007 0.000 1.858 114 R N 2.405 122.901 120.500 -0.006 0.000 2.537 114 R HA 0.003 4.343 4.340 -0.000 0.000 0.281 114 R C 0.911 177.208 176.300 -0.005 0.000 0.988 114 R CA 0.486 56.583 56.100 -0.006 0.000 1.077 114 R CB 0.308 30.605 30.300 -0.005 0.000 0.932 114 R HN 0.392 nan 8.270 nan 0.000 0.409 115 K N 2.825 123.222 120.400 -0.005 0.000 2.319 115 K HA 0.117 4.437 4.320 -0.000 0.000 0.237 115 K C -0.023 176.575 176.600 -0.004 0.000 1.113 115 K CA -0.216 56.068 56.287 -0.005 0.000 1.072 115 K CB 0.911 33.407 32.500 -0.006 0.000 1.734 115 K HN 0.522 nan 8.250 nan 0.000 0.429 116 T N 0.000 114.552 114.554 -0.003 0.000 3.816 116 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 116 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 116 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 116 T HN 0.000 nan 8.240 nan 0.000 0.658