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 3f1g_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVA 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 0.000 177.604 177.584 0.034 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 R N 3.048 123.568 120.500 0.033 0.000 2.853 3 R HA 0.130 4.470 4.340 -0.000 0.000 0.238 3 R C 0.582 176.907 176.300 0.042 0.000 1.538 3 R CA -0.228 55.895 56.100 0.038 0.000 1.166 3 R CB -0.194 30.125 30.300 0.032 0.000 1.201 3 R HN 0.655 nan 8.270 nan 0.000 0.606 4 I N 1.309 121.910 120.570 0.051 0.000 2.270 4 I HA -0.077 4.093 4.170 -0.000 0.000 0.239 4 I C 1.920 178.077 176.117 0.067 0.000 1.080 4 I CA 1.015 62.350 61.300 0.059 0.000 1.383 4 I CB -1.104 36.935 38.000 0.066 0.000 1.097 4 I HN 0.402 nan 8.210 nan 0.000 0.420 5 A N 0.473 123.338 122.820 0.076 0.000 2.223 5 A HA 0.361 4.681 4.320 -0.000 0.000 0.222 5 A C 1.861 179.484 177.584 0.065 0.000 1.317 5 A CA 0.887 52.973 52.037 0.082 0.000 0.985 5 A CB -1.314 17.744 19.000 0.096 0.000 0.858 5 A HN 0.664 nan 8.150 nan 0.000 0.496 6 G N -1.024 107.809 108.800 0.054 0.000 5.260 6 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.276 6 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.276 6 G C 1.334 176.258 174.900 0.040 0.000 1.357 6 G CA 1.116 46.241 45.100 0.042 0.000 1.008 6 G HN 0.871 nan 8.290 nan 0.000 0.777 7 V N 1.476 121.415 119.914 0.041 0.000 2.379 7 V HA 0.149 4.269 4.120 -0.000 0.000 0.245 7 V C 1.327 177.447 176.094 0.043 0.000 1.044 7 V CA 2.212 64.533 62.300 0.035 0.000 1.036 7 V CB -0.441 31.399 31.823 0.029 0.000 0.664 7 V HN 0.602 nan 8.190 nan 0.000 0.453 8 E N 0.383 120.618 120.200 0.058 0.000 2.289 8 E HA 0.464 4.814 4.350 -0.000 0.000 0.278 8 E C -0.696 175.948 176.600 0.073 0.000 1.032 8 E CA -0.067 56.377 56.400 0.073 0.000 0.854 8 E CB 0.960 30.718 29.700 0.097 0.000 1.046 8 E HN 0.438 nan 8.360 nan 0.000 0.409 9 I N 4.433 125.049 120.570 0.076 0.000 2.782 9 I HA 0.238 4.408 4.170 -0.000 0.000 0.279 9 I C -2.266 173.898 176.117 0.077 0.000 1.247 9 I CA -1.893 59.446 61.300 0.065 0.000 1.062 9 I CB 0.630 38.660 38.000 0.049 0.000 1.421 9 I HN 0.228 nan 8.210 nan 0.000 0.558 10 P HA 0.471 nan 4.420 nan 0.000 0.275 10 P C -0.586 176.721 177.300 0.011 0.000 1.228 10 P CA -0.219 62.917 63.100 0.060 0.000 0.786 10 P CB 1.415 33.122 31.700 0.012 0.000 0.927 11 R N 0.578 121.072 120.500 -0.010 0.000 2.733 11 R HA 0.308 4.648 4.340 -0.000 0.000 0.272 11 R C 0.186 176.470 176.300 -0.027 0.000 1.029 11 R CA -0.868 55.225 56.100 -0.012 0.000 0.888 11 R CB 0.947 31.255 30.300 0.013 0.000 1.251 11 R HN 0.454 nan 8.270 nan 0.000 0.464 12 N N -0.132 118.556 118.700 -0.019 0.000 2.815 12 N HA -0.242 4.498 4.740 -0.000 0.000 0.247 12 N C -0.604 174.890 175.510 -0.026 0.000 1.030 12 N CA 1.485 54.526 53.050 -0.015 0.000 0.881 12 N CB -0.380 38.106 38.487 -0.000 0.000 1.134 12 N HN 0.432 nan 8.380 nan 0.000 0.582 13 K N 0.614 120.982 120.400 -0.052 0.000 2.480 13 K HA 0.362 4.682 4.320 -0.000 0.000 0.258 13 K C -0.604 175.958 176.600 -0.064 0.000 0.990 13 K CA -0.699 55.553 56.287 -0.058 0.000 0.857 13 K CB 1.503 33.955 32.500 -0.081 0.000 1.384 13 K HN -0.036 nan 8.250 nan 0.000 0.446 14 R N 1.642 122.112 120.500 -0.051 0.000 2.474 14 R HA -0.093 4.247 4.340 -0.000 0.000 0.290 14 R C 1.548 177.817 176.300 -0.052 0.000 0.918 14 R CA 0.551 56.627 56.100 -0.041 0.000 1.130 14 R CB -0.417 29.864 30.300 -0.031 0.000 0.881 14 R HN 0.594 nan 8.270 nan 0.000 0.416 15 V N 1.280 121.172 119.914 -0.036 0.000 2.252 15 V HA -0.405 3.715 4.120 -0.000 0.000 0.255 15 V C 2.046 178.120 176.094 -0.033 0.000 1.071 15 V CA 2.354 64.635 62.300 -0.031 0.000 1.050 15 V CB -0.718 31.097 31.823 -0.014 0.000 0.654 15 V HN 0.858 nan 8.190 nan 0.000 0.448 16 D N 1.585 121.972 120.400 -0.021 0.000 2.126 16 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 16 D C 2.005 178.289 176.300 -0.026 0.000 1.001 16 D CA 2.370 56.365 54.000 -0.008 0.000 0.841 16 D CB -1.254 39.547 40.800 0.001 0.000 0.949 16 D HN 0.481 nan 8.370 nan 0.000 0.446 17 V N 1.037 120.913 119.914 -0.062 0.000 2.759 17 V HA -0.073 4.047 4.120 -0.000 0.000 0.256 17 V C 2.806 178.758 176.094 -0.238 0.000 1.080 17 V CA 1.287 63.524 62.300 -0.105 0.000 1.101 17 V CB -1.017 30.739 31.823 -0.112 0.000 0.698 17 V HN 0.401 nan 8.190 nan 0.000 0.477 18 A N 0.504 123.186 122.820 -0.230 0.000 1.933 18 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 18 A C 2.028 179.548 177.584 -0.107 0.000 1.175 18 A CA 1.418 53.288 52.037 -0.278 0.000 0.628 18 A CB -0.396 18.514 19.000 -0.150 0.000 0.814 18 A HN 0.409 nan 8.150 nan 0.000 0.444 19 L N 0.232 121.442 121.223 -0.021 0.000 2.275 19 L HA -0.078 4.262 4.340 -0.000 0.000 0.215 19 L C 2.427 179.350 176.870 0.089 0.000 1.119 19 L CA 2.013 56.888 54.840 0.057 0.000 0.790 19 L CB -2.206 39.901 42.059 0.080 0.000 0.919 19 L HN 0.366 nan 8.230 nan 0.000 0.443 20 T N -1.341 113.263 114.554 0.083 0.000 2.788 20 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 20 T C 1.714 176.578 174.700 0.273 0.000 1.044 20 T CA 0.931 63.119 62.100 0.147 0.000 1.139 20 T CB -0.333 68.630 68.868 0.160 0.000 0.867 20 T HN 0.119 nan 8.240 nan 0.000 0.454 21 Y N 1.117 121.439 120.300 0.036 0.000 2.651 21 Y HA 0.083 4.633 4.550 -0.000 0.000 0.296 21 Y C 0.966 176.902 175.900 0.060 0.000 1.150 21 Y CA -0.933 57.193 58.100 0.044 0.000 1.348 21 Y CB -0.796 37.687 38.460 0.038 0.000 0.983 21 Y HN 0.182 nan 8.280 nan 0.000 0.555 22 I N -0.441 120.257 120.570 0.214 0.000 2.474 22 I HA -0.072 4.098 4.170 -0.000 0.000 0.287 22 I C 0.267 176.471 176.117 0.145 0.000 1.048 22 I CA -1.535 59.860 61.300 0.158 0.000 1.383 22 I CB -0.505 37.570 38.000 0.124 0.000 1.412 22 I HN 0.047 nan 8.210 nan 0.000 0.531 23 Y N 4.473 124.784 120.300 0.018 0.000 2.544 23 Y HA 0.351 4.901 4.550 -0.000 0.000 0.330 23 Y C 1.322 177.197 175.900 -0.042 0.000 1.136 23 Y CA 0.941 59.033 58.100 -0.013 0.000 1.417 23 Y CB 0.541 38.992 38.460 -0.014 0.000 1.229 23 Y HN 0.891 nan 8.280 nan 0.000 0.532 24 G N 5.932 114.412 108.800 -0.533 0.000 2.149 24 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.235 24 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.235 24 G C -0.726 173.960 174.900 -0.355 0.000 1.018 24 G CA 0.031 44.831 45.100 -0.500 0.000 0.728 24 G HN 0.521 nan 8.290 nan 0.000 0.508 25 I N -0.207 120.236 120.570 -0.212 0.000 2.607 25 I HA 0.691 4.861 4.170 -0.000 0.000 0.290 25 I C 0.640 176.719 176.117 -0.064 0.000 1.129 25 I CA -0.004 61.215 61.300 -0.133 0.000 1.042 25 I CB 1.343 39.337 38.000 -0.010 0.000 1.242 25 I HN 0.280 nan 8.210 nan 0.000 0.421 26 G N 3.797 112.561 108.800 -0.060 0.000 3.135 26 G HA2 0.394 4.354 3.960 -0.000 0.000 0.278 26 G HA3 0.394 4.354 3.960 -0.000 0.000 0.278 26 G C 0.310 175.216 174.900 0.010 0.000 1.302 26 G CA -0.232 44.855 45.100 -0.022 0.000 0.880 26 G HN 0.473 nan 8.290 nan 0.000 0.574 27 K N -0.558 119.849 120.400 0.013 0.000 2.147 27 K HA 0.066 4.386 4.320 -0.000 0.000 0.205 27 K C 2.431 179.050 176.600 0.030 0.000 1.049 27 K CA 2.241 58.542 56.287 0.023 0.000 0.936 27 K CB -0.447 32.064 32.500 0.019 0.000 0.722 27 K HN 0.423 nan 8.250 nan 0.000 0.446 28 A N 0.695 123.529 122.820 0.023 0.000 1.855 28 A HA -0.063 4.257 4.320 -0.000 0.000 0.213 28 A C 1.885 179.521 177.584 0.086 0.000 1.195 28 A CA 1.195 53.256 52.037 0.040 0.000 0.610 28 A CB -0.367 18.645 19.000 0.022 0.000 0.837 28 A HN 0.305 nan 8.150 nan 0.000 0.444 29 R N 0.019 120.571 120.500 0.088 0.000 2.328 29 R HA 0.058 4.398 4.340 -0.000 0.000 0.207 29 R C 2.041 178.478 176.300 0.228 0.000 1.056 29 R CA 0.646 56.878 56.100 0.221 0.000 1.016 29 R CB -0.360 30.013 30.300 0.123 0.000 0.872 29 R HN 0.526 nan 8.270 nan 0.000 0.471 30 A N 2.025 124.923 122.820 0.131 0.000 1.835 30 A HA -0.127 4.193 4.320 -0.000 0.000 0.213 30 A C 1.876 179.515 177.584 0.093 0.000 1.210 30 A CA 0.973 53.074 52.037 0.106 0.000 0.605 30 A CB -0.163 18.875 19.000 0.063 0.000 0.860 30 A HN 0.130 nan 8.150 nan 0.000 0.447 31 K N -0.166 120.277 120.400 0.070 0.000 2.032 31 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 31 K C 2.140 178.775 176.600 0.057 0.000 1.048 31 K CA 1.389 57.706 56.287 0.050 0.000 0.927 31 K CB -0.183 32.340 32.500 0.038 0.000 0.712 31 K HN 0.584 nan 8.250 nan 0.000 0.441 32 E N 1.203 121.459 120.200 0.093 0.000 2.085 32 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 32 E C 1.845 178.499 176.600 0.091 0.000 0.994 32 E CA 1.472 57.934 56.400 0.103 0.000 0.801 32 E CB -0.029 29.772 29.700 0.169 0.000 0.743 32 E HN 0.316 nan 8.360 nan 0.000 0.453 33 A N 0.768 123.683 122.820 0.157 0.000 2.066 33 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 33 A C 2.267 179.842 177.584 -0.015 0.000 1.157 33 A CA 0.485 52.611 52.037 0.148 0.000 0.670 33 A CB -0.300 18.891 19.000 0.317 0.000 0.804 33 A HN 0.290 nan 8.150 nan 0.000 0.453 34 L N -1.006 120.221 121.223 0.008 0.000 2.341 34 L HA -0.054 4.286 4.340 -0.000 0.000 0.214 34 L C 2.268 179.104 176.870 -0.055 0.000 1.115 34 L CA 0.817 55.643 54.840 -0.024 0.000 0.820 34 L CB -0.243 41.816 42.059 0.000 0.000 0.944 34 L HN 0.487 nan 8.230 nan 0.000 0.452 35 E N -0.294 119.873 120.200 -0.055 0.000 2.140 35 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 35 E C 1.364 177.887 176.600 -0.128 0.000 0.973 35 E CA 0.294 56.653 56.400 -0.067 0.000 0.829 35 E CB 0.247 29.926 29.700 -0.035 0.000 0.781 35 E HN 0.133 nan 8.360 nan 0.000 0.466 36 K N 0.873 121.151 120.400 -0.203 0.000 2.611 36 K HA -0.007 4.313 4.320 -0.000 0.000 0.193 36 K C 1.109 177.423 176.600 -0.476 0.000 1.026 36 K CA 0.876 56.937 56.287 -0.376 0.000 1.063 36 K CB 0.182 32.329 32.500 -0.588 0.000 0.839 36 K HN 0.270 nan 8.250 nan 0.000 0.505 37 T N -5.924 108.452 114.554 -0.296 0.000 3.326 37 T HA 0.137 4.487 4.350 -0.000 0.000 0.302 37 T C 0.957 175.583 174.700 -0.123 0.000 0.908 37 T CA 0.174 62.142 62.100 -0.219 0.000 0.933 37 T CB 0.250 68.996 68.868 -0.204 0.000 1.194 37 T HN 0.132 nan 8.240 nan 0.000 0.585 38 G N 2.828 111.565 108.800 -0.105 0.000 2.422 38 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.301 38 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.301 38 G C 0.063 174.933 174.900 -0.050 0.000 0.981 38 G CA 0.385 45.445 45.100 -0.067 0.000 0.994 38 G HN 0.656 nan 8.290 nan 0.000 0.514 39 I N -0.360 120.181 120.570 -0.048 0.000 2.499 39 I HA 0.219 4.389 4.170 -0.000 0.000 0.296 39 I C 0.634 176.737 176.117 -0.023 0.000 0.992 39 I CA -1.645 59.636 61.300 -0.032 0.000 1.297 39 I CB 1.239 39.223 38.000 -0.027 0.000 1.410 39 I HN 0.173 nan 8.210 nan 0.000 0.507 40 N N 6.982 125.672 118.700 -0.018 0.000 2.431 40 N HA 0.142 4.882 4.740 -0.000 0.000 0.265 40 N C -1.901 173.602 175.510 -0.011 0.000 1.184 40 N CA -1.340 51.702 53.050 -0.014 0.000 0.943 40 N CB 0.969 39.448 38.487 -0.012 0.000 1.080 40 N HN 0.236 nan 8.380 nan 0.000 0.477 41 P HA -0.055 nan 4.420 nan 0.000 0.220 41 P C 0.611 177.905 177.300 -0.010 0.000 1.148 41 P CA 0.892 63.987 63.100 -0.008 0.000 0.803 41 P CB 0.189 31.886 31.700 -0.004 0.000 0.782 42 A N -0.444 122.370 122.820 -0.010 0.000 1.873 42 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 42 A C 1.253 178.830 177.584 -0.012 0.000 1.186 42 A CA 1.569 53.600 52.037 -0.010 0.000 0.616 42 A CB -1.815 17.180 19.000 -0.008 0.000 0.823 42 A HN 0.305 nan 8.150 nan 0.000 0.442 43 T N -0.073 114.474 114.554 -0.011 0.000 2.898 43 T HA 0.457 4.807 4.350 -0.000 0.000 0.301 43 T C 0.157 174.849 174.700 -0.014 0.000 1.049 43 T CA -0.828 61.265 62.100 -0.011 0.000 1.095 43 T CB 0.627 69.490 68.868 -0.009 0.000 0.976 43 T HN 0.313 nan 8.240 nan 0.000 0.539 44 R N 1.811 122.302 120.500 -0.015 0.000 2.615 44 R HA 0.268 4.608 4.340 -0.000 0.000 0.270 44 R C 1.558 177.848 176.300 -0.016 0.000 1.081 44 R CA -0.688 55.401 56.100 -0.019 0.000 1.154 44 R CB 0.019 30.309 30.300 -0.017 0.000 1.063 44 R HN 0.536 nan 8.270 nan 0.000 0.519 45 V N 2.291 122.192 119.914 -0.021 0.000 2.469 45 V HA -0.332 3.788 4.120 -0.000 0.000 0.251 45 V C 2.405 178.495 176.094 -0.006 0.000 1.064 45 V CA 2.334 64.626 62.300 -0.013 0.000 1.066 45 V CB -0.855 30.957 31.823 -0.017 0.000 0.667 45 V HN 0.775 nan 8.190 nan 0.000 0.461 46 K N 2.408 122.804 120.400 -0.007 0.000 1.987 46 K HA -0.204 4.116 4.320 -0.000 0.000 0.216 46 K C 0.393 176.993 176.600 -0.001 0.000 1.051 46 K CA 1.969 58.255 56.287 -0.002 0.000 0.942 46 K CB -0.746 31.753 32.500 -0.002 0.000 0.722 46 K HN 0.634 nan 8.250 nan 0.000 0.444 47 D N 1.890 122.288 120.400 -0.003 0.000 2.317 47 D HA 0.466 5.106 4.640 -0.000 0.000 0.234 47 D C 0.220 176.518 176.300 -0.003 0.000 1.112 47 D CA -0.642 53.357 54.000 -0.002 0.000 0.840 47 D CB 1.257 42.056 40.800 -0.002 0.000 1.078 47 D HN 0.523 nan 8.370 nan 0.000 0.486 48 L N -2.200 119.022 121.223 -0.002 0.000 3.170 48 L HA 0.542 4.882 4.340 -0.000 0.000 0.286 48 L C -1.319 175.551 176.870 -0.001 0.000 1.006 48 L CA -1.177 53.662 54.840 -0.002 0.000 0.993 48 L CB 1.268 43.325 42.059 -0.002 0.000 1.549 48 L HN 0.143 nan 8.230 nan 0.000 0.387 49 T N 0.455 115.007 114.554 -0.002 0.000 2.884 49 T HA 0.191 4.541 4.350 -0.000 0.000 0.298 49 T C 0.916 175.617 174.700 0.001 0.000 0.998 49 T CA 0.112 62.211 62.100 -0.002 0.000 1.124 49 T CB 1.220 70.085 68.868 -0.004 0.000 0.931 49 T HN 0.700 nan 8.240 nan 0.000 0.531 50 E N 1.991 122.193 120.200 0.002 0.000 2.153 50 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 50 E C 2.248 178.851 176.600 0.005 0.000 0.988 50 E CA 1.032 57.434 56.400 0.005 0.000 0.811 50 E CB -0.103 29.599 29.700 0.004 0.000 0.746 50 E HN 0.701 nan 8.360 nan 0.000 0.466 51 A N 1.374 124.196 122.820 0.002 0.000 1.929 51 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 51 A C 1.937 179.522 177.584 0.002 0.000 1.176 51 A CA 1.110 53.148 52.037 0.002 0.000 0.628 51 A CB -0.250 18.749 19.000 -0.002 0.000 0.816 51 A HN 0.133 nan 8.150 nan 0.000 0.444 52 E N -0.155 120.044 120.200 -0.001 0.000 2.058 52 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 52 E C 2.002 178.607 176.600 0.009 0.000 0.997 52 E CA 1.577 57.976 56.400 -0.002 0.000 0.801 52 E CB -0.338 29.360 29.700 -0.004 0.000 0.746 52 E HN 0.408 nan 8.360 nan 0.000 0.450 53 V N 0.845 120.766 119.914 0.012 0.000 2.255 53 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 53 V C 2.373 178.483 176.094 0.026 0.000 1.051 53 V CA 1.594 63.906 62.300 0.020 0.000 1.018 53 V CB -0.590 31.243 31.823 0.017 0.000 0.641 53 V HN 0.142 nan 8.190 nan 0.000 0.445 54 V N -0.099 119.827 119.914 0.021 0.000 2.392 54 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 54 V C 2.550 178.663 176.094 0.031 0.000 1.059 54 V CA 2.406 64.721 62.300 0.024 0.000 1.051 54 V CB -0.849 30.984 31.823 0.016 0.000 0.658 54 V HN 0.479 nan 8.190 nan 0.000 0.455 55 R N -0.294 120.221 120.500 0.025 0.000 2.096 55 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 55 R C 2.376 178.714 176.300 0.063 0.000 1.134 55 R CA 1.713 57.830 56.100 0.028 0.000 0.917 55 R CB -0.358 29.943 30.300 0.001 0.000 0.832 55 R HN 0.293 nan 8.270 nan 0.000 0.430 56 L N 0.900 122.158 121.223 0.059 0.000 2.013 56 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 56 L C 2.664 179.614 176.870 0.133 0.000 1.073 56 L CA 1.956 56.860 54.840 0.106 0.000 0.753 56 L CB -1.186 40.918 42.059 0.075 0.000 0.890 56 L HN 0.377 nan 8.230 nan 0.000 0.432 57 R N -0.105 120.445 120.500 0.085 0.000 2.080 57 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 57 R C 2.192 178.527 176.300 0.059 0.000 1.137 57 R CA 1.436 57.577 56.100 0.070 0.000 0.943 57 R CB 0.012 30.342 30.300 0.050 0.000 0.846 57 R HN 0.310 nan 8.270 nan 0.000 0.431 58 E N -0.372 119.863 120.200 0.058 0.000 2.110 58 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 58 E C 1.713 178.339 176.600 0.042 0.000 0.988 58 E CA 1.216 57.641 56.400 0.042 0.000 0.804 58 E CB -0.386 29.338 29.700 0.040 0.000 0.745 58 E HN 0.434 nan 8.360 nan 0.000 0.458 59 Y N 1.723 121.993 120.300 -0.051 0.000 2.070 59 Y HA -0.235 4.315 4.550 -0.000 0.000 0.279 59 Y C 2.353 178.173 175.900 -0.134 0.000 1.134 59 Y CA 1.471 59.512 58.100 -0.098 0.000 1.113 59 Y CB -0.624 37.779 38.460 -0.096 0.000 0.981 59 Y HN -0.220 nan 8.280 nan 0.000 0.487 60 V N 0.827 120.639 119.914 -0.169 0.000 2.287 60 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 60 V C 2.359 178.380 176.094 -0.122 0.000 1.053 60 V CA 2.392 64.567 62.300 -0.208 0.000 1.027 60 V CB -0.840 31.052 31.823 0.114 0.000 0.646 60 V HN 0.486 nan 8.190 nan 0.000 0.447 61 E N 0.062 120.244 120.200 -0.030 0.000 2.153 61 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 61 E C 1.998 178.579 176.600 -0.032 0.000 0.988 61 E CA 1.395 57.804 56.400 0.015 0.000 0.811 61 E CB 0.007 29.723 29.700 0.027 0.000 0.746 61 E HN 0.610 nan 8.360 nan 0.000 0.466 62 N N -0.582 118.047 118.700 -0.118 0.000 2.251 62 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 62 N C 1.653 177.020 175.510 -0.238 0.000 1.019 62 N CA 1.392 54.360 53.050 -0.135 0.000 0.862 62 N CB -0.613 37.803 38.487 -0.118 0.000 0.992 62 N HN 0.035 nan 8.380 nan 0.000 0.429 63 T N 0.510 114.747 114.554 -0.527 0.000 2.721 63 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 63 T C 0.147 174.535 174.700 -0.519 0.000 1.038 63 T CA 1.643 63.251 62.100 -0.821 0.000 1.145 63 T CB -0.123 67.712 68.868 -1.722 0.000 0.858 63 T HN 0.446 nan 8.240 nan 0.000 0.459 64 W N 0.242 121.447 121.300 -0.157 0.000 2.923 64 W HA 0.577 5.237 4.660 -0.000 0.000 0.373 64 W C -1.644 174.833 176.519 -0.069 0.000 1.205 64 W CA -2.140 55.147 57.345 -0.097 0.000 1.180 64 W CB 0.241 29.647 29.460 -0.090 0.000 1.477 64 W HN -0.147 nan 8.180 nan 0.000 0.581 65 K N 1.911 122.455 120.400 0.241 0.000 2.205 65 K HA 0.808 5.128 4.320 -0.000 0.000 0.279 65 K C -0.248 176.371 176.600 0.032 0.000 1.027 65 K CA -0.442 55.912 56.287 0.112 0.000 0.932 65 K CB 1.609 34.146 32.500 0.061 0.000 1.032 65 K HN 0.813 nan 8.250 nan 0.000 0.466 66 L N -2.210 119.043 121.223 0.050 0.000 2.786 66 L HA 0.591 4.931 4.340 -0.000 0.000 0.259 66 L C -0.378 176.561 176.870 0.116 0.000 1.099 66 L CA -1.408 53.440 54.840 0.013 0.000 0.995 66 L CB 0.400 42.450 42.059 -0.015 0.000 1.580 66 L HN 0.813 nan 8.230 nan 0.000 0.373 67 E N 0.094 120.412 120.200 0.197 0.000 3.642 67 E HA -0.208 4.142 4.350 -0.000 0.000 0.245 67 E C 0.926 177.679 176.600 0.254 0.000 1.486 67 E CA 2.139 58.684 56.400 0.243 0.000 2.265 67 E CB -1.503 28.273 29.700 0.126 0.000 2.084 67 E HN 1.117 nan 8.360 nan 0.000 0.472 68 G N 0.068 108.925 108.800 0.095 0.000 2.476 68 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 68 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 68 G C 1.182 176.123 174.900 0.069 0.000 1.164 68 G CA 1.867 46.986 45.100 0.032 0.000 0.768 68 G HN 0.714 nan 8.290 nan 0.000 0.560 69 E N 0.302 120.545 120.200 0.071 0.000 2.160 69 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 69 E C 2.369 179.013 176.600 0.074 0.000 0.991 69 E CA 1.006 57.442 56.400 0.059 0.000 0.810 69 E CB -0.445 29.286 29.700 0.050 0.000 0.742 69 E HN 0.467 nan 8.360 nan 0.000 0.466 70 L N 0.893 122.182 121.223 0.110 0.000 1.994 70 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 70 L C 2.958 179.913 176.870 0.140 0.000 1.071 70 L CA 1.864 56.760 54.840 0.093 0.000 0.745 70 L CB -0.190 41.901 42.059 0.052 0.000 0.892 70 L HN 0.098 nan 8.230 nan 0.000 0.431 71 R N -0.238 120.426 120.500 0.275 0.000 2.120 71 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 71 R C 2.188 178.541 176.300 0.087 0.000 1.123 71 R CA 1.239 57.479 56.100 0.232 0.000 0.975 71 R CB -0.355 30.020 30.300 0.125 0.000 0.866 71 R HN 0.535 nan 8.270 nan 0.000 0.446 72 A N 0.819 123.675 122.820 0.059 0.000 1.948 72 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 72 A C 2.013 179.610 177.584 0.023 0.000 1.177 72 A CA 1.801 53.855 52.037 0.028 0.000 0.636 72 A CB -0.528 18.486 19.000 0.023 0.000 0.815 72 A HN 0.589 nan 8.150 nan 0.000 0.449 73 E N -0.311 119.907 120.200 0.029 0.000 2.112 73 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 73 E C 1.826 178.432 176.600 0.010 0.000 0.979 73 E CA 1.087 57.496 56.400 0.015 0.000 0.814 73 E CB -0.038 29.669 29.700 0.013 0.000 0.762 73 E HN 0.400 nan 8.360 nan 0.000 0.460 74 V N 1.342 121.270 119.914 0.025 0.000 2.568 74 V HA -0.264 3.856 4.120 -0.000 0.000 0.253 74 V C 2.347 178.444 176.094 0.004 0.000 1.072 74 V CA 1.553 63.864 62.300 0.019 0.000 1.084 74 V CB -0.995 30.861 31.823 0.054 0.000 0.676 74 V HN 0.318 nan 8.190 nan 0.000 0.469 75 A N 0.802 123.627 122.820 0.009 0.000 1.828 75 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 75 A C 2.454 180.028 177.584 -0.017 0.000 1.203 75 A CA 2.123 54.159 52.037 -0.003 0.000 0.614 75 A CB -1.111 17.889 19.000 -0.000 0.000 0.844 75 A HN 0.603 nan 8.150 nan 0.000 0.445 76 A N -0.465 122.348 122.820 -0.013 0.000 2.070 76 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 76 A C 1.894 179.460 177.584 -0.030 0.000 1.159 76 A CA 1.680 53.706 52.037 -0.018 0.000 0.656 76 A CB -0.717 18.277 19.000 -0.010 0.000 0.800 76 A HN 0.547 nan 8.150 nan 0.000 0.453 77 N N 0.094 118.775 118.700 -0.032 0.000 2.205 77 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 77 N C 1.496 176.955 175.510 -0.084 0.000 1.015 77 N CA 1.661 54.683 53.050 -0.046 0.000 0.862 77 N CB -0.219 38.245 38.487 -0.038 0.000 0.986 77 N HN 0.643 nan 8.380 nan 0.000 0.429 78 I N 0.155 120.659 120.570 -0.109 0.000 2.810 78 I HA -0.046 4.124 4.170 -0.000 0.000 0.262 78 I C 1.634 177.677 176.117 -0.123 0.000 1.131 78 I CA 0.290 61.473 61.300 -0.195 0.000 1.453 78 I CB -0.084 37.748 38.000 -0.281 0.000 1.161 78 I HN -0.077 nan 8.210 nan 0.000 0.444 79 K N 1.648 122.007 120.400 -0.070 0.000 2.281 79 K HA -0.184 4.136 4.320 -0.000 0.000 0.203 79 K C 2.132 178.711 176.600 -0.034 0.000 1.046 79 K CA 1.288 57.551 56.287 -0.039 0.000 0.938 79 K CB -0.228 32.257 32.500 -0.024 0.000 0.737 79 K HN 0.454 nan 8.250 nan 0.000 0.458 80 R N 0.877 121.353 120.500 -0.040 0.000 2.100 80 R HA -0.007 4.333 4.340 -0.000 0.000 0.220 80 R C 1.988 178.270 176.300 -0.030 0.000 1.091 80 R CA 0.734 56.817 56.100 -0.029 0.000 0.986 80 R CB -0.576 29.709 30.300 -0.026 0.000 0.888 80 R HN 0.032 nan 8.270 nan 0.000 0.444 81 L N 1.016 122.208 121.223 -0.051 0.000 2.191 81 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 81 L C 2.818 179.675 176.870 -0.021 0.000 1.103 81 L CA 1.391 56.205 54.840 -0.043 0.000 0.769 81 L CB -0.294 41.708 42.059 -0.094 0.000 0.908 81 L HN 0.385 nan 8.230 nan 0.000 0.438 82 M N -0.302 119.281 119.600 -0.029 0.000 2.115 82 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 82 M C 1.904 178.200 176.300 -0.006 0.000 1.079 82 M CA 2.065 57.360 55.300 -0.008 0.000 1.143 82 M CB -0.210 32.385 32.600 -0.008 0.000 1.332 82 M HN 0.094 nan 8.290 nan 0.000 0.421 83 D N 0.451 120.845 120.400 -0.010 0.000 2.126 83 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 83 D C 1.770 178.067 176.300 -0.004 0.000 1.001 83 D CA 2.032 56.028 54.000 -0.007 0.000 0.841 83 D CB -0.172 40.623 40.800 -0.008 0.000 0.949 83 D HN 0.422 nan 8.370 nan 0.000 0.446 84 I N -0.375 120.193 120.570 -0.004 0.000 2.235 84 I HA 0.159 4.329 4.170 -0.000 0.000 0.241 84 I C 0.953 177.072 176.117 0.003 0.000 1.085 84 I CA 1.605 62.905 61.300 0.000 0.000 1.378 84 I CB -0.483 37.519 38.000 0.002 0.000 1.076 84 I HN 0.239 nan 8.210 nan 0.000 0.415 85 G N 1.336 110.139 108.800 0.005 0.000 2.828 85 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.262 85 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.262 85 G C 0.202 175.114 174.900 0.019 0.000 1.033 85 G CA -0.110 44.995 45.100 0.009 0.000 1.248 85 G HN 0.861 nan 8.290 nan 0.000 0.551 86 C N 0.938 120.262 119.300 0.040 0.000 2.638 86 C HA 0.745 5.205 4.460 -0.000 0.000 0.348 86 C C 1.830 176.880 174.990 0.099 0.000 1.860 86 C CA -0.219 58.842 59.018 0.071 0.000 1.955 86 C CB 0.144 27.934 27.740 0.083 0.000 1.922 86 C HN 0.760 nan 8.230 nan 0.000 0.519 87 Y N 0.838 121.154 120.300 0.027 0.000 2.133 87 Y HA -0.054 4.496 4.550 -0.000 0.000 0.287 87 Y C 2.981 178.911 175.900 0.051 0.000 1.134 87 Y CA 1.934 60.052 58.100 0.030 0.000 1.133 87 Y CB -0.242 38.230 38.460 0.021 0.000 0.987 87 Y HN 0.551 nan 8.280 nan 0.000 0.502 88 R N -0.276 120.427 120.500 0.338 0.000 2.200 88 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 88 R C 2.309 178.787 176.300 0.298 0.000 1.127 88 R CA 0.912 57.182 56.100 0.283 0.000 0.989 88 R CB -0.600 29.814 30.300 0.190 0.000 0.869 88 R HN 0.520 nan 8.270 nan 0.000 0.459 89 G N 0.768 109.678 108.800 0.183 0.000 2.424 89 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.214 89 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.214 89 G C 1.340 176.333 174.900 0.156 0.000 1.202 89 G CA 0.059 45.241 45.100 0.138 0.000 0.793 89 G HN 0.121 nan 8.290 nan 0.000 0.534 90 L N 0.474 121.730 121.223 0.055 0.000 2.261 90 L HA -0.068 4.272 4.340 -0.000 0.000 0.216 90 L C 3.081 179.950 176.870 -0.002 0.000 1.114 90 L CA 0.549 55.384 54.840 -0.009 0.000 0.777 90 L CB -0.303 41.691 42.059 -0.109 0.000 0.910 90 L HN 0.124 nan 8.230 nan 0.000 0.440 91 R N -0.341 120.178 120.500 0.031 0.000 2.120 91 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 91 R C 1.887 178.128 176.300 -0.099 0.000 1.123 91 R CA 1.293 57.372 56.100 -0.035 0.000 0.975 91 R CB -0.833 29.452 30.300 -0.025 0.000 0.866 91 R HN 0.504 nan 8.270 nan 0.000 0.446 92 H N -0.614 118.462 119.070 0.011 0.000 2.535 92 H HA 0.140 4.696 4.556 -0.000 0.000 0.273 92 H C 1.388 176.714 175.328 -0.003 0.000 0.983 92 H CA 0.424 56.477 56.048 0.007 0.000 1.238 92 H CB 0.165 29.934 29.762 0.011 0.000 1.412 92 H HN -0.126 nan 8.280 nan 0.000 0.562 93 R N 0.132 120.692 120.500 0.101 0.000 2.313 93 R HA 0.196 4.536 4.340 -0.000 0.000 0.199 93 R C 1.041 177.349 176.300 0.012 0.000 0.958 93 R CA 0.289 56.415 56.100 0.044 0.000 1.047 93 R CB 0.209 30.523 30.300 0.022 0.000 0.955 93 R HN 0.198 nan 8.270 nan 0.000 0.481 94 R N -1.841 118.661 120.500 0.002 0.000 2.478 94 R HA 0.124 4.464 4.340 -0.000 0.000 0.377 94 R C 0.397 176.683 176.300 -0.024 0.000 0.853 94 R CA 0.601 56.690 56.100 -0.017 0.000 1.113 94 R CB 0.637 30.917 30.300 -0.033 0.000 1.725 94 R HN 0.230 nan 8.270 nan 0.000 0.524 95 G N 1.598 110.384 108.800 -0.024 0.000 2.205 95 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.269 95 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.269 95 G C 0.140 175.004 174.900 -0.060 0.000 0.977 95 G CA 0.916 45.994 45.100 -0.036 0.000 0.652 95 G HN 0.216 nan 8.290 nan 0.000 0.539 96 L N 2.029 123.212 121.223 -0.068 0.000 2.464 96 L HA 0.344 4.684 4.340 -0.000 0.000 0.264 96 L C -0.866 175.940 176.870 -0.106 0.000 1.199 96 L CA -1.935 52.867 54.840 -0.062 0.000 0.818 96 L CB 0.426 42.463 42.059 -0.036 0.000 1.102 96 L HN -0.024 nan 8.230 nan 0.000 0.473 97 P HA -0.052 nan 4.420 nan 0.000 0.271 97 P C 0.177 177.424 177.300 -0.087 0.000 1.238 97 P CA -0.062 62.991 63.100 -0.078 0.000 0.794 97 P CB 0.701 32.383 31.700 -0.031 0.000 0.959 98 V N -0.380 119.488 119.914 -0.077 0.000 3.605 98 V HA 0.187 4.307 4.120 -0.000 0.000 0.284 98 V C 1.627 177.728 176.094 0.012 0.000 1.386 98 V CA 0.731 63.018 62.300 -0.020 0.000 1.053 98 V CB -0.760 31.071 31.823 0.013 0.000 0.857 98 V HN 0.340 nan 8.190 nan 0.000 0.436 99 R N 1.056 121.552 120.500 -0.007 0.000 2.427 99 R HA 0.412 4.752 4.340 -0.000 0.000 0.262 99 R C 1.665 177.948 176.300 -0.028 0.000 0.943 99 R CA 0.359 56.448 56.100 -0.018 0.000 1.081 99 R CB -0.049 30.243 30.300 -0.014 0.000 1.166 99 R HN 0.441 nan 8.270 nan 0.000 0.534 100 G N 1.075 109.868 108.800 -0.011 0.000 2.212 100 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.267 100 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.267 100 G C 0.290 175.187 174.900 -0.005 0.000 1.002 100 G CA 0.971 46.068 45.100 -0.006 0.000 0.729 100 G HN 0.432 nan 8.290 nan 0.000 0.517 101 Q N -0.821 118.975 119.800 -0.006 0.000 2.785 101 Q HA 0.260 4.600 4.340 -0.000 0.000 0.311 101 Q C 0.933 176.932 176.000 -0.001 0.000 1.199 101 Q CA 0.051 55.850 55.803 -0.007 0.000 1.204 101 Q CB 0.075 28.808 28.738 -0.008 0.000 2.328 101 Q HN 0.173 nan 8.270 nan 0.000 0.624 102 R N 1.509 122.008 120.500 -0.002 0.000 2.296 102 R HA 0.078 4.418 4.340 -0.000 0.000 0.323 102 R C 0.609 176.910 176.300 0.001 0.000 1.067 102 R CA 0.365 56.465 56.100 -0.000 0.000 0.946 102 R CB 0.359 30.658 30.300 -0.002 0.000 0.991 102 R HN 0.792 nan 8.270 nan 0.000 0.448 103 T N -0.148 114.409 114.554 0.005 0.000 3.018 103 T HA 0.058 4.408 4.350 -0.000 0.000 0.246 103 T C 1.482 176.183 174.700 0.003 0.000 1.026 103 T CA -0.199 61.904 62.100 0.004 0.000 1.081 103 T CB 0.172 69.046 68.868 0.010 0.000 0.970 103 T HN 0.449 nan 8.240 nan 0.000 0.475 104 R N 2.873 123.375 120.500 0.004 0.000 2.366 104 R HA 0.060 4.400 4.340 -0.000 0.000 0.201 104 R C -0.572 175.728 176.300 0.001 0.000 1.057 104 R CA 0.762 56.864 56.100 0.002 0.000 1.086 104 R CB -0.627 29.675 30.300 0.003 0.000 0.914 104 R HN 0.632 nan 8.270 nan 0.000 0.476 105 T N -3.884 110.669 114.554 -0.000 0.000 2.717 105 T HA 0.168 4.518 4.350 -0.000 0.000 0.315 105 T C -0.794 173.905 174.700 -0.002 0.000 1.746 105 T CA -0.852 61.247 62.100 -0.001 0.000 1.001 105 T CB 0.371 69.238 68.868 -0.001 0.000 1.673 105 T HN 0.198 nan 8.240 nan 0.000 0.498 106 N N 0.741 119.439 118.700 -0.003 0.000 1.177 106 N HA -0.222 4.518 4.740 -0.000 0.000 0.103 106 N C 1.372 176.878 175.510 -0.005 0.000 0.767 106 N CA 2.623 55.671 53.050 -0.004 0.000 0.829 106 N CB -1.638 36.847 38.487 -0.004 0.000 0.988 106 N HN 2.412 nan 8.380 nan 0.000 0.668 107 A N -2.528 120.289 122.820 -0.006 0.000 2.829 107 A HA -0.321 3.999 4.320 -0.000 0.000 0.267 107 A C 1.485 179.064 177.584 -0.010 0.000 1.370 107 A CA 2.269 54.301 52.037 -0.009 0.000 0.900 107 A CB -1.529 17.466 19.000 -0.009 0.000 1.044 107 A HN 0.561 nan 8.150 nan 0.000 0.691 108 R N -0.264 120.231 120.500 -0.008 0.000 2.127 108 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 108 R C 2.221 178.516 176.300 -0.009 0.000 1.134 108 R CA 2.061 58.156 56.100 -0.008 0.000 0.975 108 R CB -1.267 29.029 30.300 -0.006 0.000 0.865 108 R HN 0.764 nan 8.270 nan 0.000 0.447 109 T N -0.065 114.484 114.554 -0.008 0.000 2.699 109 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 109 T C 1.776 176.470 174.700 -0.010 0.000 1.036 109 T CA 1.581 63.676 62.100 -0.008 0.000 1.147 109 T CB -0.123 68.741 68.868 -0.006 0.000 0.862 109 T HN 0.271 nan 8.240 nan 0.000 0.446 110 R N 0.226 120.716 120.500 -0.015 0.000 2.223 110 R HA 0.169 4.509 4.340 -0.000 0.000 0.198 110 R C 2.280 178.568 176.300 -0.019 0.000 0.984 110 R CA 0.427 56.514 56.100 -0.021 0.000 1.018 110 R CB 0.164 30.442 30.300 -0.037 0.000 0.945 110 R HN 0.331 nan 8.270 nan 0.000 0.479 111 K N -0.151 120.240 120.400 -0.016 0.000 2.305 111 K HA 0.107 4.427 4.320 -0.000 0.000 0.199 111 K C 0.891 177.484 176.600 -0.010 0.000 1.047 111 K CA 0.657 56.936 56.287 -0.014 0.000 0.976 111 K CB 0.521 33.014 32.500 -0.012 0.000 0.765 111 K HN 0.255 nan 8.250 nan 0.000 0.474 112 G N 2.041 110.836 108.800 -0.009 0.000 2.545 112 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 112 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 112 G C -2.691 172.205 174.900 -0.007 0.000 1.314 112 G CA -0.766 44.330 45.100 -0.008 0.000 0.906 112 G HN 0.016 nan 8.290 nan 0.000 0.563 113 P HA 0.323 nan 4.420 nan 0.000 0.270 113 P C 0.158 177.455 177.300 -0.005 0.000 1.223 113 P CA -0.089 63.008 63.100 -0.005 0.000 0.785 113 P CB 0.424 32.121 31.700 -0.005 0.000 0.923 114 R N 1.015 121.512 120.500 -0.005 0.000 2.738 114 R HA 0.128 4.468 4.340 -0.000 0.000 0.268 114 R C 0.935 177.232 176.300 -0.004 0.000 1.062 114 R CA 0.099 56.197 56.100 -0.004 0.000 1.158 114 R CB 0.195 30.492 30.300 -0.004 0.000 1.046 114 R HN 0.390 nan 8.270 nan 0.000 0.493 115 K N 0.160 120.558 120.400 -0.004 0.000 2.438 115 K HA 0.129 4.449 4.320 -0.000 0.000 0.206 115 K C 0.099 176.696 176.600 -0.004 0.000 1.081 115 K CA 0.216 56.500 56.287 -0.004 0.000 1.053 115 K CB 0.906 33.403 32.500 -0.005 0.000 0.908 115 K HN 0.820 nan 8.250 nan 0.000 0.556 116 T N -0.090 114.462 114.554 -0.003 0.000 13.962 116 T HA -0.310 4.040 4.350 -0.000 0.000 0.419 116 T C -0.254 174.445 174.700 -0.003 0.000 1.441 116 T CA 1.218 63.316 62.100 -0.003 0.000 2.338 116 T CB -1.277 67.590 68.868 -0.003 0.000 2.769 116 T HN 0.162 nan 8.240 nan 0.000 0.367 117 V N 0.556 120.468 119.914 -0.003 0.000 3.548 117 V HA 0.226 4.346 4.120 -0.000 0.000 0.496 117 V C -0.027 176.065 176.094 -0.002 0.000 0.682 117 V CA 0.940 63.239 62.300 -0.003 0.000 2.033 117 V CB -1.999 29.822 31.823 -0.003 0.000 2.463 117 V HN 2.464 nan 8.190 nan 0.000 0.506 118 A N 0.000 122.819 122.820 -0.002 0.000 2.254 118 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 118 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 118 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486